REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ukq_1_B DATA FIRST_RESID 1 DATA SEQUENCE APDTSVSNKQ NFSTDVIYQI FTDRFSDGNP ANNPTGAAFD GScTNLRLYc DATA SEQUENCE GGDWQGIINK INDGYLTGMG ITAIWISQPV ENIYSVINYS GVNNTAYHGY DATA SEQUENCE WARDFKKTNP AYGTMQDFKN LIDTAHAHNI KVIIDFAPNH TSPASSDDPS DATA SEQUENCE FAENGRLYDN GNLLGGYTND TQNLFHHYGG TDFSTIENGI YKNLYDLADL DATA SEQUENCE NHNNSSVDVY LKDAIKMWLD LGVDGIRVDA VKHMPFGWQK SFMATINNYK DATA SEQUENCE PVFTFGEWFL GVNEISPEYH QFANESGMSL LDFRFAQKAR QVFRDNTDNM DATA SEQUENCE YGLKAMLEGS EVDYAQVNDQ VTFIDNHDME RFHTSNGDRR KLEQALAFTL DATA SEQUENCE TSRGVPAIYY GSEQYMSGGN DPDNRARLPS FSTTTTAYQV IQKLAPLRKS DATA SEQUENCE NPAIAYGSTH ERWINNDVII YERKFGNNVA VVAINRNMNT PASITGLVTS DATA SEQUENCE LPRGSYNDVL GGILNGNTLT VGAGGAASNF TLAPGGTAVW QYTTDATTPI DATA SEQUENCE IGNVGPMMAK PGVTITIDGR GFGSGKGTVY FGTTAVTGAD IVAWEDTQIQ DATA SEQUENCE VKIPAVPGGI YDIRVANAAG AASNIYDNFE VLTGDQVTVR FVINNATTAL DATA SEQUENCE GQNVFLTGNV SELGNWDPNN AIGPMYNQVV YQYPTWYYDV SVPAGQTIEF DATA SEQUENCE KFLKKQGSTV TWEGGANRTF TTPTSGTATV NVNWQP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 2 P HA 0.201 nan 4.420 nan 0.000 0.274 2 P C 0.035 177.312 177.300 -0.038 0.000 1.246 2 P CA 0.289 63.373 63.100 -0.026 0.000 0.795 2 P CB 0.643 32.325 31.700 -0.029 0.000 1.006 3 D N 0.447 120.831 120.400 -0.026 0.000 2.172 3 D HA -0.188 4.436 4.640 -0.027 0.000 0.196 3 D C 1.170 177.431 176.300 -0.064 0.000 0.999 3 D CA 2.310 56.298 54.000 -0.020 0.000 0.856 3 D CB -1.526 39.302 40.800 0.047 0.000 0.934 3 D HN 0.466 nan 8.370 nan 0.000 0.453 4 T N -2.437 112.068 114.554 -0.080 0.000 3.113 4 T HA 0.027 4.361 4.350 -0.027 0.000 0.256 4 T C 1.108 175.732 174.700 -0.126 0.000 1.131 4 T CA 0.148 62.177 62.100 -0.118 0.000 1.074 4 T CB -0.259 68.546 68.868 -0.105 0.000 0.944 4 T HN 0.205 nan 8.240 nan 0.000 0.516 5 S N 0.525 116.159 115.700 -0.110 0.000 2.562 5 S HA 0.161 4.615 4.470 -0.027 0.000 0.281 5 S C 1.509 176.021 174.600 -0.146 0.000 1.333 5 S CA -0.401 57.733 58.200 -0.110 0.000 1.052 5 S CB 1.141 64.287 63.200 -0.090 0.000 0.884 5 S HN 0.190 nan 8.310 nan 0.000 0.506 6 V N 4.521 124.352 119.914 -0.138 0.000 2.546 6 V HA -0.129 3.975 4.120 -0.027 0.000 0.254 6 V C 2.231 178.208 176.094 -0.194 0.000 1.076 6 V CA 2.662 64.866 62.300 -0.161 0.000 1.087 6 V CB -0.938 30.821 31.823 -0.108 0.000 0.674 6 V HN 1.048 nan 8.190 nan 0.000 0.470 7 S N 0.043 115.640 115.700 -0.171 0.000 2.607 7 S HA -0.005 4.449 4.470 -0.027 0.000 0.224 7 S C 1.012 175.539 174.600 -0.121 0.000 0.969 7 S CA 0.411 58.514 58.200 -0.163 0.000 0.927 7 S CB -0.679 62.443 63.200 -0.130 0.000 0.772 7 S HN 0.654 nan 8.310 nan 0.000 0.533 8 N N 2.367 120.987 118.700 -0.133 0.000 2.555 8 N HA 0.188 4.912 4.740 -0.027 0.000 0.244 8 N C 0.328 175.787 175.510 -0.085 0.000 1.114 8 N CA -0.156 52.833 53.050 -0.100 0.000 0.963 8 N CB 0.438 38.856 38.487 -0.115 0.000 1.276 8 N HN 0.367 nan 8.380 nan 0.000 0.510 9 K N 1.836 122.249 120.400 0.021 0.000 2.426 9 K HA 0.028 4.333 4.320 -0.027 0.000 0.193 9 K C 0.807 177.585 176.600 0.297 0.000 1.028 9 K CA 0.476 56.879 56.287 0.193 0.000 1.047 9 K CB 0.517 33.115 32.500 0.163 0.000 0.821 9 K HN 0.400 nan 8.250 nan 0.000 0.513 10 Q N 0.296 120.202 119.800 0.175 0.000 2.302 10 Q HA 0.106 4.430 4.340 -0.027 0.000 0.202 10 Q C -0.147 175.987 176.000 0.224 0.000 0.936 10 Q CA 0.704 56.627 55.803 0.200 0.000 0.886 10 Q CB 0.474 29.280 28.738 0.112 0.000 0.986 10 Q HN 0.153 nan 8.270 nan 0.000 0.487 11 N N -0.675 118.102 118.700 0.128 0.000 2.295 11 N HA 0.235 4.959 4.740 -0.027 0.000 0.293 11 N C -1.126 174.337 175.510 -0.078 0.000 1.040 11 N CA -0.318 52.731 53.050 -0.001 0.000 0.840 11 N CB 1.266 39.753 38.487 0.000 0.000 1.468 11 N HN -0.032 nan 8.380 nan 0.000 0.478 12 F N 0.447 120.001 119.950 -0.661 0.000 2.698 12 F HA 0.201 4.711 4.527 -0.028 0.000 0.304 12 F C 1.757 177.283 175.800 -0.458 0.000 1.108 12 F CA -0.250 57.391 58.000 -0.598 0.000 1.263 12 F CB 0.216 38.673 39.000 -0.904 0.000 1.013 12 F HN 0.332 nan 8.300 nan 0.000 0.532 13 S N -0.890 114.661 115.700 -0.248 0.000 2.423 13 S HA -0.170 4.284 4.470 -0.027 0.000 0.231 13 S C 2.190 176.573 174.600 -0.360 0.000 1.014 13 S CA 1.696 59.724 58.200 -0.287 0.000 0.965 13 S CB -0.648 62.379 63.200 -0.289 0.000 0.785 13 S HN 0.539 nan 8.310 nan 0.000 0.495 14 T N -0.235 114.098 114.554 -0.369 0.000 3.118 14 T HA 0.063 4.397 4.350 -0.027 0.000 0.260 14 T C 0.171 174.718 174.700 -0.256 0.000 1.139 14 T CA 0.121 62.012 62.100 -0.348 0.000 1.085 14 T CB -0.184 68.497 68.868 -0.312 0.000 0.934 14 T HN 0.136 nan 8.240 nan 0.000 0.518 15 D N 0.985 121.245 120.400 -0.234 0.000 2.277 15 D HA 0.503 5.127 4.640 -0.027 0.000 0.250 15 D C -0.743 175.506 176.300 -0.085 0.000 1.032 15 D CA -0.451 53.449 54.000 -0.168 0.000 0.947 15 D CB 2.343 43.026 40.800 -0.196 0.000 1.159 15 D HN 0.035 nan 8.370 nan 0.000 0.460 16 V N 2.111 122.004 119.914 -0.035 0.000 2.407 16 V HA 0.328 4.432 4.120 -0.027 0.000 0.291 16 V C 0.276 176.437 176.094 0.111 0.000 1.018 16 V CA -0.716 61.593 62.300 0.016 0.000 0.842 16 V CB 1.346 33.159 31.823 -0.017 0.000 0.996 16 V HN 0.348 nan 8.190 nan 0.000 0.426 17 I N 4.530 125.213 120.570 0.188 0.000 2.472 17 I HA 0.352 4.506 4.170 -0.027 0.000 0.290 17 I C -0.787 175.540 176.117 0.349 0.000 1.016 17 I CA -0.515 60.971 61.300 0.310 0.000 1.348 17 I CB 0.942 39.172 38.000 0.383 0.000 1.417 17 I HN 0.611 nan 8.210 nan 0.000 0.521 18 Y N 5.878 126.300 120.300 0.204 0.000 2.345 18 Y HA 0.250 4.781 4.550 -0.032 0.000 0.331 18 Y C -0.025 175.977 175.900 0.170 0.000 0.959 18 Y CA -0.535 57.658 58.100 0.155 0.000 1.204 18 Y CB 1.012 39.516 38.460 0.073 0.000 1.135 18 Y HN 0.514 nan 8.280 nan 0.000 0.477 19 Q N 6.992 126.750 119.800 -0.070 0.000 2.294 19 Q HA 0.439 4.764 4.340 -0.027 0.000 0.257 19 Q C -1.368 174.493 176.000 -0.233 0.000 0.955 19 Q CA -0.247 55.438 55.803 -0.197 0.000 0.936 19 Q CB 0.625 29.146 28.738 -0.362 0.000 1.188 19 Q HN 0.780 nan 8.270 nan 0.000 0.420 20 I N 3.907 124.333 120.570 -0.240 0.000 2.436 20 I HA 0.259 4.413 4.170 -0.027 0.000 0.289 20 I C -0.897 175.065 176.117 -0.259 0.000 1.010 20 I CA -0.820 60.289 61.300 -0.318 0.000 1.098 20 I CB 1.229 39.025 38.000 -0.341 0.000 1.266 20 I HN 0.569 nan 8.210 nan 0.000 0.434 21 F N 4.803 124.416 119.950 -0.560 0.000 2.368 21 F HA 0.202 4.715 4.527 -0.023 0.000 0.362 21 F C 1.671 177.280 175.800 -0.319 0.000 1.137 21 F CA -0.100 57.698 58.000 -0.337 0.000 1.161 21 F CB 1.051 39.950 39.000 -0.168 0.000 1.265 21 F HN 0.502 nan 8.300 nan 0.000 0.530 22 T N 1.435 115.794 114.554 -0.326 0.000 2.699 22 T HA -0.293 4.041 4.350 -0.027 0.000 0.268 22 T C 1.666 176.327 174.700 -0.065 0.000 1.036 22 T CA 2.081 64.020 62.100 -0.268 0.000 1.147 22 T CB -0.211 68.244 68.868 -0.688 0.000 0.862 22 T HN 0.594 nan 8.240 nan 0.000 0.446 23 D N 0.281 120.715 120.400 0.058 0.000 2.310 23 D HA -0.070 4.554 4.640 -0.027 0.000 0.212 23 D C 1.750 178.161 176.300 0.186 0.000 0.965 23 D CA 0.619 54.761 54.000 0.237 0.000 0.879 23 D CB 0.185 41.210 40.800 0.375 0.000 0.921 23 D HN 0.056 nan 8.370 nan 0.000 0.510 24 R N -0.571 120.008 120.500 0.130 0.000 2.507 24 R HA 0.151 4.475 4.340 -0.027 0.000 0.298 24 R C 0.281 176.649 176.300 0.113 0.000 0.999 24 R CA -0.166 55.997 56.100 0.105 0.000 1.082 24 R CB -0.285 30.095 30.300 0.133 0.000 1.246 24 R HN 0.263 nan 8.270 nan 0.000 0.553 25 F N -0.071 119.855 119.950 -0.040 0.000 2.468 25 F HA 0.381 4.890 4.527 -0.031 0.000 0.250 25 F C 0.105 176.035 175.800 0.216 0.000 0.990 25 F CA -0.138 57.900 58.000 0.064 0.000 1.043 25 F CB 0.218 39.236 39.000 0.031 0.000 1.184 25 F HN -0.220 nan 8.300 nan 0.000 0.690 26 S N 0.093 115.864 115.700 0.119 0.000 2.619 26 S HA 0.272 4.726 4.470 -0.027 0.000 0.280 26 S C -1.812 172.834 174.600 0.075 0.000 1.150 26 S CA -0.681 57.523 58.200 0.007 0.000 0.978 26 S CB 0.880 63.940 63.200 -0.234 0.000 1.041 26 S HN 0.281 nan 8.310 nan 0.000 0.485 27 D N 3.513 123.956 120.400 0.072 0.000 2.435 27 D HA 0.377 5.001 4.640 -0.027 0.000 0.230 27 D C 1.251 177.579 176.300 0.047 0.000 1.215 27 D CA 0.038 54.087 54.000 0.083 0.000 0.947 27 D CB 0.476 41.339 40.800 0.105 0.000 1.048 27 D HN 0.684 nan 8.370 nan 0.000 0.512 28 G N 3.274 112.104 108.800 0.051 0.000 2.572 28 G HA2 -0.149 3.795 3.960 -0.027 0.000 0.216 28 G HA3 -0.149 3.795 3.960 -0.027 0.000 0.216 28 G C 0.691 175.613 174.900 0.037 0.000 1.133 28 G CA -0.136 44.984 45.100 0.035 0.000 0.791 28 G HN 0.471 nan 8.290 nan 0.000 0.538 29 N N -0.501 118.223 118.700 0.041 0.000 2.577 29 N HA 0.350 5.074 4.740 -0.027 0.000 0.275 29 N C -2.246 173.265 175.510 0.002 0.000 1.091 29 N CA -2.025 51.039 53.050 0.024 0.000 0.843 29 N CB 2.327 40.835 38.487 0.034 0.000 1.295 29 N HN -0.243 nan 8.380 nan 0.000 0.530 30 P HA -0.021 nan 4.420 nan 0.000 0.218 30 P C 0.885 178.129 177.300 -0.093 0.000 1.149 30 P CA 0.961 64.037 63.100 -0.041 0.000 0.817 30 P CB 0.279 31.965 31.700 -0.022 0.000 0.785 31 A N 0.706 123.485 122.820 -0.068 0.000 2.125 31 A HA -0.189 4.115 4.320 -0.027 0.000 0.219 31 A C 1.673 179.196 177.584 -0.103 0.000 1.156 31 A CA 1.804 53.793 52.037 -0.080 0.000 0.671 31 A CB -1.402 17.571 19.000 -0.046 0.000 0.794 31 A HN 0.327 nan 8.150 nan 0.000 0.459 32 N N -0.498 118.141 118.700 -0.101 0.000 2.280 32 N HA 0.029 4.753 4.740 -0.027 0.000 0.192 32 N C -0.539 174.850 175.510 -0.200 0.000 1.109 32 N CA -0.259 52.716 53.050 -0.126 0.000 0.855 32 N CB -0.544 37.889 38.487 -0.090 0.000 0.974 32 N HN 0.181 nan 8.380 nan 0.000 0.482 33 N N 2.098 120.647 118.700 -0.251 0.000 2.513 33 N HA 0.253 4.977 4.740 -0.027 0.000 0.268 33 N C -2.328 172.895 175.510 -0.478 0.000 1.180 33 N CA -1.261 51.558 53.050 -0.386 0.000 0.948 33 N CB 0.257 38.381 38.487 -0.605 0.000 1.083 33 N HN 0.163 nan 8.380 nan 0.000 0.455 34 P HA 0.016 nan 4.420 nan 0.000 0.269 34 P C -0.262 176.843 177.300 -0.325 0.000 1.211 34 P CA 0.107 63.008 63.100 -0.332 0.000 0.781 34 P CB 0.439 31.956 31.700 -0.304 0.000 0.877 35 T N -2.075 112.394 114.554 -0.141 0.000 2.916 35 T HA 0.667 5.001 4.350 -0.027 0.000 0.292 35 T C 0.551 175.288 174.700 0.063 0.000 1.064 35 T CA -0.084 61.967 62.100 -0.082 0.000 1.011 35 T CB 1.593 70.395 68.868 -0.111 0.000 1.152 35 T HN 0.732 nan 8.240 nan 0.000 0.510 36 G N 1.382 110.246 108.800 0.108 0.000 2.561 36 G HA2 -0.096 3.848 3.960 -0.027 0.000 0.289 36 G HA3 -0.096 3.848 3.960 -0.027 0.000 0.289 36 G C 1.229 176.215 174.900 0.143 0.000 1.169 36 G CA 0.823 45.988 45.100 0.107 0.000 0.980 36 G HN 1.848 nan 8.290 nan 0.000 0.550 37 A N -0.072 122.810 122.820 0.103 0.000 2.121 37 A HA 0.450 4.754 4.320 -0.027 0.000 0.218 37 A C 2.728 180.393 177.584 0.135 0.000 1.154 37 A CA 2.605 54.702 52.037 0.100 0.000 0.679 37 A CB -0.664 18.379 19.000 0.071 0.000 0.795 37 A HN 2.193 nan 8.150 nan 0.000 0.458 38 A N -1.900 121.026 122.820 0.177 0.000 2.169 38 A HA 0.416 4.721 4.320 -0.027 0.000 0.212 38 A C 0.413 178.208 177.584 0.353 0.000 1.153 38 A CA 0.299 52.485 52.037 0.248 0.000 0.756 38 A CB -0.250 18.887 19.000 0.228 0.000 0.813 38 A HN 0.559 nan 8.150 nan 0.000 0.471 39 F N -0.420 119.594 119.950 0.107 0.000 2.551 39 F HA 0.594 5.106 4.527 -0.025 0.000 0.316 39 F C -1.624 174.215 175.800 0.066 0.000 1.089 39 F CA -1.681 56.380 58.000 0.101 0.000 0.915 39 F CB 1.870 40.903 39.000 0.053 0.000 1.186 39 F HN -0.040 nan 8.300 nan 0.000 0.456 40 D N 3.315 123.225 120.400 -0.816 0.000 2.358 40 D HA 0.283 4.907 4.640 -0.027 0.000 0.253 40 D C 0.866 176.577 176.300 -0.983 0.000 1.288 40 D CA -0.101 53.471 54.000 -0.715 0.000 0.950 40 D CB 1.315 41.927 40.800 -0.313 0.000 1.197 40 D HN 0.731 nan 8.370 nan 0.000 0.550 41 G N 1.661 109.772 108.800 -1.150 0.000 2.470 41 G HA2 -0.219 3.725 3.960 -0.027 0.000 0.220 41 G HA3 -0.219 3.725 3.960 -0.027 0.000 0.220 41 G C 1.306 176.082 174.900 -0.207 0.000 1.121 41 G CA 1.106 45.891 45.100 -0.525 0.000 0.766 41 G HN 0.516 nan 8.290 nan 0.000 0.553 42 S N -1.609 113.974 115.700 -0.194 0.000 2.496 42 S HA -0.007 4.447 4.470 -0.027 0.000 0.224 42 S C 1.376 175.915 174.600 -0.102 0.000 0.996 42 S CA 0.594 58.732 58.200 -0.104 0.000 0.927 42 S CB -0.489 62.663 63.200 -0.080 0.000 0.774 42 S HN 0.802 nan 8.310 nan 0.000 0.524 43 c N 1.711 120.221 118.600 -0.150 0.000 4.365 43 c HA -0.189 4.365 4.570 -0.027 0.000 0.299 43 c C 1.592 175.625 174.090 -0.095 0.000 1.409 43 c CA 0.980 57.233 56.329 -0.125 0.000 2.007 43 c CB -2.901 39.562 42.510 -0.079 0.000 1.264 43 c HN 0.776 nan 8.230 nan 0.000 0.777 44 T N -0.196 114.303 114.554 -0.092 0.000 2.942 44 T HA -0.062 4.272 4.350 -0.027 0.000 0.265 44 T C 0.775 175.433 174.700 -0.069 0.000 1.062 44 T CA 1.549 63.609 62.100 -0.067 0.000 1.139 44 T CB -0.183 68.651 68.868 -0.056 0.000 0.883 44 T HN 0.736 nan 8.240 nan 0.000 0.468 45 N N 1.684 120.332 118.700 -0.087 0.000 2.462 45 N HA 0.191 4.915 4.740 -0.027 0.000 0.242 45 N C 0.339 175.774 175.510 -0.124 0.000 1.010 45 N CA -0.243 52.761 53.050 -0.078 0.000 0.939 45 N CB 0.562 39.013 38.487 -0.060 0.000 1.127 45 N HN 0.201 nan 8.380 nan 0.000 0.509 46 L N 2.811 123.960 121.223 -0.123 0.000 2.650 46 L HA 0.120 4.444 4.340 -0.027 0.000 0.235 46 L C 1.466 178.137 176.870 -0.332 0.000 1.149 46 L CA 0.392 55.111 54.840 -0.202 0.000 0.887 46 L CB 0.033 42.019 42.059 -0.121 0.000 1.021 46 L HN 0.409 nan 8.230 nan 0.000 0.441 47 R N -0.996 119.377 120.500 -0.212 0.000 2.437 47 R HA 0.321 4.645 4.340 -0.027 0.000 0.257 47 R C 0.046 176.283 176.300 -0.105 0.000 0.927 47 R CA -0.140 55.882 56.100 -0.129 0.000 1.078 47 R CB 0.681 31.029 30.300 0.079 0.000 1.161 47 R HN 0.201 nan 8.270 nan 0.000 0.529 48 L N -0.285 120.834 121.223 -0.173 0.000 2.331 48 L HA 0.405 4.729 4.340 -0.027 0.000 0.268 48 L C -0.330 176.472 176.870 -0.112 0.000 1.015 48 L CA -1.216 53.587 54.840 -0.062 0.000 0.807 48 L CB 0.689 42.735 42.059 -0.023 0.000 1.293 48 L HN -0.073 nan 8.230 nan 0.000 0.451 49 Y N -0.688 119.639 120.300 0.044 0.000 2.425 49 Y HA -0.023 4.511 4.550 -0.027 0.000 0.331 49 Y C 0.886 176.804 175.900 0.031 0.000 1.157 49 Y CA -0.027 58.140 58.100 0.112 0.000 1.372 49 Y CB 0.723 39.321 38.460 0.231 0.000 1.253 49 Y HN 0.530 nan 8.280 nan 0.000 0.536 50 c N 0.646 119.364 118.600 0.197 0.000 3.065 50 c HA 0.382 4.936 4.570 -0.027 0.000 0.285 50 c C 1.713 175.982 174.090 0.299 0.000 1.257 50 c CA 0.322 56.687 56.329 0.061 0.000 1.691 50 c CB -0.381 42.132 42.510 0.004 0.000 2.089 50 c HN 1.214 nan 8.230 nan 0.000 0.630 51 G N 0.385 109.443 108.800 0.429 0.000 2.284 51 G HA2 -0.025 3.919 3.960 -0.027 0.000 0.201 51 G HA3 -0.025 3.919 3.960 -0.027 0.000 0.201 51 G C 0.402 175.438 174.900 0.227 0.000 0.998 51 G CA -0.147 45.171 45.100 0.363 0.000 0.651 51 G HN 0.761 nan 8.290 nan 0.000 0.489 52 G N 0.999 109.933 108.800 0.223 0.000 2.432 52 G HA2 0.526 4.470 3.960 -0.027 0.000 0.239 52 G HA3 0.526 4.470 3.960 -0.027 0.000 0.239 52 G C -0.044 174.953 174.900 0.163 0.000 1.291 52 G CA 1.178 46.386 45.100 0.181 0.000 0.863 52 G HN 1.020 nan 8.290 nan 0.000 0.560 53 D N -0.217 120.259 120.400 0.127 0.000 2.759 53 D HA 0.150 4.774 4.640 -0.027 0.000 0.321 53 D C 0.431 176.823 176.300 0.154 0.000 1.267 53 D CA -0.917 53.118 54.000 0.058 0.000 0.933 53 D CB 0.140 40.975 40.800 0.057 0.000 1.431 53 D HN 0.313 nan 8.370 nan 0.000 0.504 54 W N -0.329 121.053 121.300 0.138 0.000 2.402 54 W HA -0.020 4.623 4.660 -0.028 0.000 0.286 54 W C 2.072 178.651 176.519 0.100 0.000 1.221 54 W CA 1.007 58.422 57.345 0.116 0.000 1.257 54 W CB -0.929 28.629 29.460 0.164 0.000 1.120 54 W HN 0.540 nan 8.180 nan 0.000 0.551 55 Q N 0.402 120.386 119.800 0.306 0.000 2.170 55 Q HA -0.072 4.252 4.340 -0.027 0.000 0.203 55 Q C 2.315 178.400 176.000 0.141 0.000 0.976 55 Q CA 2.277 58.192 55.803 0.187 0.000 0.858 55 Q CB -0.912 27.911 28.738 0.141 0.000 0.907 55 Q HN 0.154 nan 8.270 nan 0.000 0.433 56 G N -0.010 108.881 108.800 0.150 0.000 2.421 56 G HA2 -0.138 3.806 3.960 -0.027 0.000 0.217 56 G HA3 -0.138 3.806 3.960 -0.027 0.000 0.217 56 G C 1.385 176.379 174.900 0.158 0.000 1.143 56 G CA 0.742 45.901 45.100 0.097 0.000 0.784 56 G HN 0.415 nan 8.290 nan 0.000 0.541 57 I N 0.454 121.201 120.570 0.294 0.000 2.286 57 I HA -0.060 4.094 4.170 -0.027 0.000 0.245 57 I C 2.566 178.802 176.117 0.198 0.000 1.104 57 I CA 0.629 62.147 61.300 0.364 0.000 1.397 57 I CB -0.166 38.010 38.000 0.293 0.000 1.072 57 I HN 0.107 nan 8.210 nan 0.000 0.417 58 I N 1.064 121.718 120.570 0.141 0.000 2.208 58 I HA -0.326 3.828 4.170 -0.027 0.000 0.245 58 I C 1.986 178.129 176.117 0.044 0.000 1.097 58 I CA 1.848 63.196 61.300 0.080 0.000 1.363 58 I CB -0.614 37.436 38.000 0.082 0.000 1.051 58 I HN 0.325 nan 8.210 nan 0.000 0.413 59 N N 0.424 119.142 118.700 0.029 0.000 2.244 59 N HA -0.143 4.581 4.740 -0.027 0.000 0.183 59 N C 1.603 177.074 175.510 -0.065 0.000 1.016 59 N CA 0.634 53.666 53.050 -0.030 0.000 0.866 59 N CB 0.071 38.516 38.487 -0.070 0.000 0.980 59 N HN 0.220 nan 8.380 nan 0.000 0.430 60 K N 0.813 121.197 120.400 -0.027 0.000 2.365 60 K HA 0.097 4.401 4.320 -0.027 0.000 0.197 60 K C 1.702 178.344 176.600 0.070 0.000 1.042 60 K CA 0.302 56.589 56.287 0.000 0.000 0.987 60 K CB 0.133 32.706 32.500 0.122 0.000 0.779 60 K HN 0.313 nan 8.250 nan 0.000 0.484 61 I N 1.208 121.785 120.570 0.013 0.000 2.277 61 I HA -0.209 3.945 4.170 -0.027 0.000 0.243 61 I C 1.686 177.644 176.117 -0.265 0.000 1.094 61 I CA 0.773 62.002 61.300 -0.119 0.000 1.393 61 I CB -0.107 37.831 38.000 -0.103 0.000 1.078 61 I HN 0.094 nan 8.210 nan 0.000 0.417 62 N N 1.104 119.701 118.700 -0.171 0.000 2.270 62 N HA -0.155 4.569 4.740 -0.027 0.000 0.181 62 N C 1.083 176.547 175.510 -0.076 0.000 1.016 62 N CA 1.457 54.428 53.050 -0.132 0.000 0.870 62 N CB -0.336 38.140 38.487 -0.018 0.000 0.979 62 N HN 0.495 nan 8.380 nan 0.000 0.431 63 D N -1.246 119.118 120.400 -0.059 0.000 2.340 63 D HA 0.139 4.763 4.640 -0.027 0.000 0.220 63 D C 1.091 177.387 176.300 -0.006 0.000 1.039 63 D CA 0.453 54.433 54.000 -0.035 0.000 0.866 63 D CB -0.290 40.475 40.800 -0.059 0.000 0.913 63 D HN 0.172 nan 8.370 nan 0.000 0.523 64 G N -0.338 108.452 108.800 -0.015 0.000 2.141 64 G HA2 -0.415 3.529 3.960 -0.027 0.000 0.242 64 G HA3 -0.415 3.529 3.960 -0.027 0.000 0.242 64 G C 0.523 175.469 174.900 0.076 0.000 0.982 64 G CA 0.333 45.438 45.100 0.008 0.000 0.662 64 G HN 0.373 nan 8.290 nan 0.000 0.527 65 Y N 0.593 120.896 120.300 0.005 0.000 2.133 65 Y HA 0.216 4.746 4.550 -0.034 0.000 0.287 65 Y C 2.594 178.574 175.900 0.132 0.000 1.134 65 Y CA 2.268 60.430 58.100 0.103 0.000 1.133 65 Y CB -0.289 38.213 38.460 0.071 0.000 0.987 65 Y HN 0.263 nan 8.280 nan 0.000 0.502 66 L N -0.617 120.628 121.223 0.036 0.000 2.131 66 L HA -0.146 4.178 4.340 -0.027 0.000 0.206 66 L C 2.487 179.249 176.870 -0.179 0.000 1.087 66 L CA 1.650 56.401 54.840 -0.149 0.000 0.767 66 L CB -0.889 41.142 42.059 -0.047 0.000 0.917 66 L HN 0.352 nan 8.230 nan 0.000 0.441 67 T N -3.152 111.337 114.554 -0.107 0.000 2.821 67 T HA -0.091 4.243 4.350 -0.027 0.000 0.267 67 T C 1.941 176.590 174.700 -0.085 0.000 1.046 67 T CA 0.944 62.990 62.100 -0.090 0.000 1.139 67 T CB -0.898 67.928 68.868 -0.070 0.000 0.871 67 T HN 0.373 nan 8.240 nan 0.000 0.454 68 G N 0.713 109.485 108.800 -0.048 0.000 2.448 68 G HA2 -0.102 3.842 3.960 -0.027 0.000 0.219 68 G HA3 -0.102 3.842 3.960 -0.027 0.000 0.219 68 G C 1.492 176.341 174.900 -0.085 0.000 1.127 68 G CA 0.587 45.698 45.100 0.018 0.000 0.766 68 G HN 0.488 nan 8.290 nan 0.000 0.552 69 M N 0.140 119.528 119.600 -0.353 0.000 2.562 69 M HA 0.187 4.651 4.480 -0.027 0.000 0.257 69 M C 1.765 177.841 176.300 -0.372 0.000 1.099 69 M CA 0.983 55.858 55.300 -0.709 0.000 1.099 69 M CB 0.216 32.261 32.600 -0.926 0.000 1.427 69 M HN 0.372 nan 8.290 nan 0.000 0.489 70 G N 1.432 110.094 108.800 -0.230 0.000 2.136 70 G HA2 -0.200 3.744 3.960 -0.027 0.000 0.242 70 G HA3 -0.200 3.744 3.960 -0.027 0.000 0.242 70 G C 0.009 174.827 174.900 -0.135 0.000 0.989 70 G CA -0.314 44.694 45.100 -0.153 0.000 0.682 70 G HN 0.371 nan 8.290 nan 0.000 0.522 71 I N 1.731 122.209 120.570 -0.154 0.000 2.648 71 I HA 0.255 4.409 4.170 -0.027 0.000 0.284 71 I C 1.825 177.911 176.117 -0.051 0.000 1.153 71 I CA 1.422 62.667 61.300 -0.091 0.000 1.426 71 I CB 1.086 39.003 38.000 -0.139 0.000 1.381 71 I HN 0.379 nan 8.210 nan 0.000 0.571 72 T N 2.025 116.565 114.554 -0.022 0.000 3.084 72 T HA 0.626 4.960 4.350 -0.027 0.000 0.270 72 T C 0.144 174.846 174.700 0.004 0.000 1.008 72 T CA -0.074 62.005 62.100 -0.035 0.000 0.900 72 T CB 0.267 69.081 68.868 -0.090 0.000 1.084 72 T HN 0.686 nan 8.240 nan 0.000 0.538 73 A N 1.669 124.547 122.820 0.098 0.000 2.566 73 A HA 0.741 5.045 4.320 -0.027 0.000 0.297 73 A C -0.965 176.783 177.584 0.274 0.000 1.059 73 A CA -1.194 50.970 52.037 0.211 0.000 0.691 73 A CB 1.124 20.335 19.000 0.351 0.000 1.282 73 A HN 0.697 nan 8.150 nan 0.000 0.401 74 I N -1.781 118.959 120.570 0.283 0.000 2.603 74 I HA 0.863 5.017 4.170 -0.027 0.000 0.300 74 I C -1.022 175.328 176.117 0.388 0.000 1.017 74 I CA -0.762 60.715 61.300 0.294 0.000 1.098 74 I CB 2.008 40.111 38.000 0.171 0.000 1.279 74 I HN 0.753 nan 8.210 nan 0.000 0.437 75 W N 8.501 129.903 121.300 0.170 0.000 2.554 75 W HA 0.753 5.399 4.660 -0.023 0.000 0.324 75 W C -1.536 175.028 176.519 0.075 0.000 1.018 75 W CA -1.852 55.585 57.345 0.154 0.000 1.243 75 W CB 0.938 30.529 29.460 0.219 0.000 1.345 75 W HN 0.649 nan 8.180 nan 0.000 0.441 76 I N 2.349 123.087 120.570 0.279 0.000 2.957 76 I HA 0.653 4.807 4.170 -0.027 0.000 0.310 76 I C 0.356 176.461 176.117 -0.021 0.000 1.063 76 I CA -1.087 60.227 61.300 0.023 0.000 1.033 76 I CB 1.775 39.819 38.000 0.073 0.000 1.230 76 I HN 0.168 nan 8.210 nan 0.000 0.447 77 S N 2.021 117.568 115.700 -0.255 0.000 2.558 77 S HA -0.066 4.389 4.470 -0.027 0.000 0.287 77 S C 0.057 174.600 174.600 -0.095 0.000 1.321 77 S CA -0.177 57.812 58.200 -0.353 0.000 1.048 77 S CB 0.167 63.032 63.200 -0.558 0.000 0.844 77 S HN 0.713 nan 8.310 nan 0.000 0.512 78 Q N 3.542 123.301 119.800 -0.068 0.000 2.308 78 Q HA -0.035 4.289 4.340 -0.027 0.000 0.313 78 Q C -1.440 174.609 176.000 0.081 0.000 1.075 78 Q CA -0.954 54.853 55.803 0.007 0.000 0.995 78 Q CB 0.558 29.303 28.738 0.011 0.000 1.107 78 Q HN 0.380 nan 8.270 nan 0.000 0.380 79 P HA -0.025 nan 4.420 nan 0.000 0.245 79 P C 0.293 177.697 177.300 0.173 0.000 1.206 79 P CA 0.274 63.503 63.100 0.215 0.000 0.781 79 P CB -0.027 31.542 31.700 -0.218 0.000 0.994 80 V N -1.713 118.201 119.914 -0.000 0.000 2.881 80 V HA 0.252 4.356 4.120 -0.027 0.000 0.303 80 V C 0.447 176.520 176.094 -0.035 0.000 1.070 80 V CA -0.990 61.353 62.300 0.072 0.000 1.074 80 V CB 0.298 32.093 31.823 -0.046 0.000 1.012 80 V HN -0.037 nan 8.190 nan 0.000 0.482 81 E N 3.471 123.666 120.200 -0.007 0.000 2.415 81 E HA 0.058 4.392 4.350 -0.027 0.000 0.260 81 E C -0.073 176.401 176.600 -0.210 0.000 1.016 81 E CA 0.117 56.453 56.400 -0.107 0.000 0.924 81 E CB 0.151 29.839 29.700 -0.021 0.000 0.961 81 E HN 0.880 nan 8.360 nan 0.000 0.459 82 N N 3.394 121.904 118.700 -0.318 0.000 2.476 82 N HA 0.273 4.997 4.740 -0.027 0.000 0.276 82 N C 0.173 175.420 175.510 -0.439 0.000 1.204 82 N CA -0.701 52.174 53.050 -0.291 0.000 0.974 82 N CB 0.949 39.280 38.487 -0.260 0.000 1.204 82 N HN 0.488 nan 8.380 nan 0.000 0.543 83 I N -0.611 119.840 120.570 -0.198 0.000 2.692 83 I HA -0.018 4.136 4.170 -0.027 0.000 0.284 83 I C 0.052 176.023 176.117 -0.243 0.000 1.159 83 I CA -0.044 61.157 61.300 -0.166 0.000 1.423 83 I CB 0.270 38.269 38.000 -0.002 0.000 1.380 83 I HN 0.597 nan 8.210 nan 0.000 0.580 84 Y N 2.727 123.037 120.300 0.016 0.000 2.523 84 Y HA 0.099 4.633 4.550 -0.026 0.000 0.279 84 Y C 1.622 177.539 175.900 0.028 0.000 1.139 84 Y CA 0.032 58.138 58.100 0.010 0.000 1.296 84 Y CB -0.302 38.134 38.460 -0.040 0.000 1.045 84 Y HN 0.593 nan 8.280 nan 0.000 0.538 85 S N 0.844 116.611 115.700 0.113 0.000 2.558 85 S HA 0.085 4.539 4.470 -0.027 0.000 0.293 85 S C 0.017 174.657 174.600 0.067 0.000 1.292 85 S CA -0.333 57.884 58.200 0.029 0.000 1.063 85 S CB 0.604 63.735 63.200 -0.116 0.000 0.831 85 S HN -0.024 nan 8.310 nan 0.000 0.499 86 V N 5.253 125.195 119.914 0.047 0.000 2.406 86 V HA 0.332 4.436 4.120 -0.027 0.000 0.272 86 V C 0.226 176.308 176.094 -0.019 0.000 1.043 86 V CA -0.321 62.022 62.300 0.071 0.000 0.915 86 V CB 0.334 32.202 31.823 0.075 0.000 0.988 86 V HN 0.693 nan 8.190 nan 0.000 0.466 87 I N 4.685 125.233 120.570 -0.037 0.000 2.412 87 I HA 0.386 4.540 4.170 -0.027 0.000 0.296 87 I C 0.183 176.193 176.117 -0.178 0.000 0.987 87 I CA -0.339 60.818 61.300 -0.237 0.000 1.180 87 I CB 1.544 39.266 38.000 -0.464 0.000 1.340 87 I HN 0.579 nan 8.210 nan 0.000 0.455 88 N N 5.868 124.463 118.700 -0.174 0.000 2.444 88 N HA 0.270 4.995 4.740 -0.027 0.000 0.262 88 N C -1.834 173.630 175.510 -0.076 0.000 0.974 88 N CA -0.314 52.704 53.050 -0.054 0.000 0.933 88 N CB 0.997 39.488 38.487 0.007 0.000 1.137 88 N HN 0.341 nan 8.380 nan 0.000 0.498 89 Y N 1.818 122.193 120.300 0.124 0.000 2.328 89 Y HA 0.198 4.732 4.550 -0.027 0.000 0.336 89 Y C 1.257 177.196 175.900 0.066 0.000 0.960 89 Y CA -0.444 57.717 58.100 0.102 0.000 1.134 89 Y CB 1.698 40.225 38.460 0.112 0.000 1.166 89 Y HN 0.646 nan 8.280 nan 0.000 0.464 90 S N 1.098 116.920 115.700 0.203 0.000 2.868 90 S HA -0.278 4.176 4.470 -0.027 0.000 0.270 90 S C 1.206 175.859 174.600 0.087 0.000 1.300 90 S CA 1.625 59.895 58.200 0.116 0.000 1.362 90 S CB -1.578 61.680 63.200 0.097 0.000 1.685 90 S HN 1.851 nan 8.310 nan 0.000 0.682 91 G N -1.084 107.772 108.800 0.093 0.000 2.164 91 G HA2 0.023 3.967 3.960 -0.027 0.000 0.154 91 G HA3 0.023 3.967 3.960 -0.027 0.000 0.154 91 G C -0.278 174.668 174.900 0.077 0.000 1.014 91 G CA -0.215 44.926 45.100 0.068 0.000 0.683 91 G HN 1.329 nan 8.290 nan 0.000 0.500 92 V N 0.943 120.924 119.914 0.112 0.000 2.540 92 V HA 0.578 4.682 4.120 -0.027 0.000 0.302 92 V C -0.276 175.902 176.094 0.141 0.000 1.035 92 V CA -1.567 60.803 62.300 0.117 0.000 0.873 92 V CB 1.767 33.670 31.823 0.133 0.000 0.992 92 V HN 0.218 nan 8.190 nan 0.000 0.428 93 N N 3.628 122.394 118.700 0.111 0.000 2.529 93 N HA 0.406 5.130 4.740 -0.027 0.000 0.278 93 N C -0.615 174.996 175.510 0.169 0.000 1.146 93 N CA -0.047 53.071 53.050 0.113 0.000 0.980 93 N CB 0.826 39.363 38.487 0.084 0.000 1.124 93 N HN 0.729 nan 8.380 nan 0.000 0.458 94 N N -0.256 118.576 118.700 0.219 0.000 2.235 94 N HA 0.417 5.141 4.740 -0.027 0.000 0.293 94 N C -0.891 174.823 175.510 0.340 0.000 1.083 94 N CA -0.380 52.873 53.050 0.338 0.000 0.801 94 N CB 2.330 41.174 38.487 0.595 0.000 1.559 94 N HN 0.543 nan 8.380 nan 0.000 0.472 95 T N -2.739 111.976 114.554 0.269 0.000 2.887 95 T HA 0.563 4.897 4.350 -0.027 0.000 0.292 95 T C 0.334 174.899 174.700 -0.225 0.000 1.087 95 T CA -0.770 61.441 62.100 0.184 0.000 1.009 95 T CB 1.616 70.563 68.868 0.131 0.000 1.203 95 T HN 0.365 nan 8.240 nan 0.000 0.518 96 A N 0.613 123.257 122.820 -0.294 0.000 2.426 96 A HA 0.263 4.567 4.320 -0.027 0.000 0.247 96 A C 1.240 178.098 177.584 -1.210 0.000 1.389 96 A CA -0.159 51.356 52.037 -0.869 0.000 1.129 96 A CB -1.785 17.083 19.000 -0.220 0.000 0.928 96 A HN 0.949 nan 8.150 nan 0.000 0.557 97 Y N -0.457 119.042 120.300 -1.336 0.000 2.256 97 Y HA -0.301 4.234 4.550 -0.026 0.000 0.288 97 Y C 1.871 177.421 175.900 -0.583 0.000 1.155 97 Y CA 1.688 59.050 58.100 -1.230 0.000 1.203 97 Y CB -1.029 36.938 38.460 -0.822 0.000 0.980 97 Y HN 0.648 nan 8.280 nan 0.000 0.530 98 H N -1.185 117.018 119.070 -1.444 0.000 2.555 98 H HA 0.343 4.882 4.556 -0.028 0.000 0.269 98 H C 1.896 176.539 175.328 -1.142 0.000 0.988 98 H CA -0.130 55.117 56.048 -1.335 0.000 1.178 98 H CB -0.518 28.371 29.762 -1.455 0.000 1.373 98 H HN 0.452 nan 8.280 nan 0.000 0.588 99 G N -0.094 108.265 108.800 -0.735 0.000 2.148 99 G HA2 -0.366 3.578 3.960 -0.027 0.000 0.254 99 G HA3 -0.366 3.578 3.960 -0.027 0.000 0.254 99 G C 0.268 175.025 174.900 -0.239 0.000 0.981 99 G CA 0.566 45.434 45.100 -0.387 0.000 0.670 99 G HN 0.505 nan 8.290 nan 0.000 0.528 100 Y N -1.467 118.873 120.300 0.066 0.000 2.466 100 Y HA 0.374 4.907 4.550 -0.028 0.000 0.272 100 Y C 0.890 176.993 175.900 0.339 0.000 1.169 100 Y CA -0.940 57.238 58.100 0.130 0.000 1.285 100 Y CB 0.293 38.762 38.460 0.015 0.000 1.078 100 Y HN 0.400 nan 8.280 nan 0.000 0.523 101 W N 1.462 122.897 121.300 0.226 0.000 2.227 101 W HA 0.705 5.351 4.660 -0.024 0.000 0.308 101 W C 0.032 176.538 176.519 -0.023 0.000 0.882 101 W CA -2.100 55.330 57.345 0.141 0.000 1.707 101 W CB -0.352 29.171 29.460 0.104 0.000 1.782 101 W HN -0.176 nan 8.180 nan 0.000 0.385 102 A N 2.477 125.358 122.820 0.102 0.000 2.407 102 A HA 0.503 4.807 4.320 -0.027 0.000 0.248 102 A C 1.300 178.814 177.584 -0.116 0.000 1.082 102 A CA -0.054 51.850 52.037 -0.222 0.000 0.785 102 A CB 0.616 19.097 19.000 -0.865 0.000 1.020 102 A HN 0.659 nan 8.150 nan 0.000 0.489 103 R N 0.057 120.487 120.500 -0.115 0.000 2.507 103 R HA 0.282 4.606 4.340 -0.027 0.000 0.230 103 R C -0.837 175.559 176.300 0.161 0.000 0.897 103 R CA 0.086 56.238 56.100 0.086 0.000 1.006 103 R CB 0.632 31.016 30.300 0.139 0.000 1.341 103 R HN 0.507 nan 8.270 nan 0.000 0.604 104 D N 0.057 120.474 120.400 0.030 0.000 2.478 104 D HA 0.177 4.801 4.640 -0.027 0.000 0.240 104 D C -0.526 175.871 176.300 0.163 0.000 1.364 104 D CA -0.694 53.438 54.000 0.220 0.000 0.987 104 D CB 0.986 41.914 40.800 0.213 0.000 1.328 104 D HN -0.017 nan 8.370 nan 0.000 0.584 105 F N 1.778 121.978 119.950 0.416 0.000 2.699 105 F HA 0.090 4.601 4.527 -0.027 0.000 0.298 105 F C 2.107 178.177 175.800 0.450 0.000 1.154 105 F CA 0.674 58.900 58.000 0.377 0.000 1.457 105 F CB 0.372 39.529 39.000 0.261 0.000 1.106 105 F HN 0.123 nan 8.300 nan 0.000 0.585 106 K N -0.324 120.344 120.400 0.447 0.000 2.372 106 K HA 0.152 4.456 4.320 -0.027 0.000 0.200 106 K C 0.177 176.876 176.600 0.165 0.000 1.022 106 K CA 0.190 56.624 56.287 0.246 0.000 1.125 106 K CB 0.501 33.116 32.500 0.191 0.000 0.855 106 K HN 0.141 nan 8.250 nan 0.000 0.524 107 K N 0.419 120.968 120.400 0.249 0.000 2.433 107 K HA 0.224 4.528 4.320 -0.027 0.000 0.252 107 K C -0.274 176.499 176.600 0.289 0.000 1.015 107 K CA -0.691 55.708 56.287 0.187 0.000 0.860 107 K CB 1.900 34.482 32.500 0.137 0.000 1.359 107 K HN -0.052 nan 8.250 nan 0.000 0.452 108 T N -1.447 113.270 114.554 0.272 0.000 2.874 108 T HA 0.182 4.516 4.350 -0.027 0.000 0.281 108 T C 0.198 174.979 174.700 0.135 0.000 0.994 108 T CA -0.800 61.513 62.100 0.355 0.000 1.015 108 T CB 0.740 69.898 68.868 0.483 0.000 1.028 108 T HN 0.432 nan 8.240 nan 0.000 0.523 109 N N 2.470 121.175 118.700 0.008 0.000 2.405 109 N HA 0.185 4.909 4.740 -0.027 0.000 0.260 109 N C -1.469 173.858 175.510 -0.304 0.000 1.152 109 N CA -2.393 50.498 53.050 -0.264 0.000 0.948 109 N CB 1.046 39.184 38.487 -0.582 0.000 1.111 109 N HN 0.376 nan 8.380 nan 0.000 0.485 110 P HA -0.046 nan 4.420 nan 0.000 0.226 110 P C 0.663 177.831 177.300 -0.219 0.000 1.153 110 P CA 0.593 63.616 63.100 -0.129 0.000 0.777 110 P CB 0.211 31.890 31.700 -0.036 0.000 0.794 111 A N -1.247 121.357 122.820 -0.359 0.000 2.066 111 A HA -0.135 4.169 4.320 -0.027 0.000 0.218 111 A C 1.754 179.192 177.584 -0.243 0.000 1.157 111 A CA 0.971 52.783 52.037 -0.376 0.000 0.670 111 A CB -1.200 17.408 19.000 -0.652 0.000 0.804 111 A HN 0.072 nan 8.150 nan 0.000 0.453 112 Y N -0.791 119.228 120.300 -0.469 0.000 2.389 112 Y HA 0.403 4.937 4.550 -0.026 0.000 0.292 112 Y C 1.528 176.929 175.900 -0.832 0.000 1.117 112 Y CA 0.033 57.631 58.100 -0.836 0.000 1.195 112 Y CB -0.488 37.088 38.460 -1.473 0.000 1.076 112 Y HN 0.396 nan 8.280 nan 0.000 0.548 113 G N -0.934 107.611 108.800 -0.425 0.000 2.359 113 G HA2 0.297 4.241 3.960 -0.027 0.000 0.293 113 G HA3 0.297 4.241 3.960 -0.027 0.000 0.293 113 G C -0.724 174.333 174.900 0.261 0.000 1.300 113 G CA -0.536 44.598 45.100 0.058 0.000 0.888 113 G HN 0.158 nan 8.290 nan 0.000 0.541 114 T N -1.538 113.231 114.554 0.357 0.000 2.824 114 T HA 0.493 4.827 4.350 -0.027 0.000 0.277 114 T C 1.734 176.696 174.700 0.436 0.000 0.975 114 T CA -0.255 62.032 62.100 0.311 0.000 0.966 114 T CB 1.080 70.067 68.868 0.197 0.000 1.054 114 T HN 0.378 nan 8.240 nan 0.000 0.533 115 M N 0.127 119.907 119.600 0.300 0.000 2.202 115 M HA -0.111 4.353 4.480 -0.027 0.000 0.262 115 M C 2.339 178.795 176.300 0.261 0.000 1.063 115 M CA 1.710 57.170 55.300 0.266 0.000 1.097 115 M CB -1.357 31.323 32.600 0.134 0.000 1.382 115 M HN 0.900 nan 8.290 nan 0.000 0.413 116 Q N 0.752 120.677 119.800 0.208 0.000 2.079 116 Q HA -0.147 4.177 4.340 -0.027 0.000 0.200 116 Q C 1.400 177.516 176.000 0.193 0.000 0.974 116 Q CA 1.673 57.573 55.803 0.161 0.000 0.840 116 Q CB -0.076 28.737 28.738 0.125 0.000 0.898 116 Q HN 0.380 nan 8.270 nan 0.000 0.430 117 D N -0.532 120.040 120.400 0.286 0.000 2.178 117 D HA -0.140 4.484 4.640 -0.027 0.000 0.202 117 D C 1.498 177.960 176.300 0.270 0.000 0.974 117 D CA 0.768 54.967 54.000 0.331 0.000 0.841 117 D CB -0.246 40.860 40.800 0.510 0.000 0.953 117 D HN 0.309 nan 8.370 nan 0.000 0.478 118 F N 1.842 121.834 119.950 0.070 0.000 2.102 118 F HA -0.170 4.341 4.527 -0.027 0.000 0.298 118 F C 2.240 177.945 175.800 -0.157 0.000 1.105 118 F CA 1.348 59.157 58.000 -0.318 0.000 1.239 118 F CB 0.186 39.027 39.000 -0.264 0.000 0.991 118 F HN -0.209 nan 8.300 nan 0.000 0.474 119 K N 0.303 120.710 120.400 0.012 0.000 2.063 119 K HA -0.212 4.092 4.320 -0.027 0.000 0.208 119 K C 1.713 178.239 176.600 -0.123 0.000 1.048 119 K CA 2.005 58.252 56.287 -0.066 0.000 0.928 119 K CB -0.491 32.036 32.500 0.046 0.000 0.713 119 K HN 0.465 nan 8.250 nan 0.000 0.442 120 N N 0.755 119.424 118.700 -0.053 0.000 2.223 120 N HA -0.161 4.563 4.740 -0.027 0.000 0.185 120 N C 1.757 177.208 175.510 -0.097 0.000 1.016 120 N CA 0.478 53.505 53.050 -0.039 0.000 0.863 120 N CB -0.051 38.454 38.487 0.030 0.000 0.983 120 N HN 0.033 nan 8.380 nan 0.000 0.429 121 L N 1.536 122.647 121.223 -0.187 0.000 2.005 121 L HA -0.096 4.228 4.340 -0.027 0.000 0.207 121 L C 1.908 178.561 176.870 -0.362 0.000 1.072 121 L CA 1.387 56.072 54.840 -0.257 0.000 0.744 121 L CB -0.614 41.204 42.059 -0.402 0.000 0.895 121 L HN 0.049 nan 8.230 nan 0.000 0.433 122 I N 0.194 120.436 120.570 -0.547 0.000 2.113 122 I HA -0.353 3.801 4.170 -0.027 0.000 0.242 122 I C 2.451 178.258 176.117 -0.517 0.000 1.064 122 I CA 1.650 62.587 61.300 -0.604 0.000 1.320 122 I CB -1.483 36.209 38.000 -0.515 0.000 1.028 122 I HN 0.445 nan 8.210 nan 0.000 0.406 123 D N 0.166 120.408 120.400 -0.263 0.000 2.084 123 D HA -0.154 4.470 4.640 -0.027 0.000 0.194 123 D C 1.975 178.232 176.300 -0.071 0.000 0.990 123 D CA 2.086 56.016 54.000 -0.116 0.000 0.826 123 D CB 0.218 40.983 40.800 -0.059 0.000 0.971 123 D HN 0.307 nan 8.370 nan 0.000 0.453 124 T N 0.848 115.372 114.554 -0.050 0.000 2.833 124 T HA -0.110 4.224 4.350 -0.027 0.000 0.269 124 T C 1.910 176.681 174.700 0.117 0.000 1.054 124 T CA 1.209 63.345 62.100 0.060 0.000 1.135 124 T CB -0.111 68.801 68.868 0.074 0.000 0.869 124 T HN 0.184 nan 8.240 nan 0.000 0.466 125 A N 1.191 123.993 122.820 -0.031 0.000 1.855 125 A HA -0.119 4.185 4.320 -0.027 0.000 0.215 125 A C 1.917 179.546 177.584 0.076 0.000 1.191 125 A CA 1.544 53.573 52.037 -0.013 0.000 0.613 125 A CB -0.961 17.948 19.000 -0.152 0.000 0.829 125 A HN 0.671 nan 8.150 nan 0.000 0.442 126 H N -0.630 118.439 119.070 -0.002 0.000 2.352 126 H HA -0.041 4.499 4.556 -0.027 0.000 0.299 126 H C 2.432 177.738 175.328 -0.037 0.000 1.097 126 H CA 0.726 56.760 56.048 -0.023 0.000 1.311 126 H CB -0.021 29.720 29.762 -0.035 0.000 1.377 126 H HN 0.553 nan 8.280 nan 0.000 0.504 127 A N 0.649 123.507 122.820 0.062 0.000 2.076 127 A HA -0.175 4.129 4.320 -0.027 0.000 0.220 127 A C 1.162 178.635 177.584 -0.185 0.000 1.160 127 A CA 1.386 53.365 52.037 -0.096 0.000 0.653 127 A CB -0.188 18.687 19.000 -0.208 0.000 0.801 127 A HN 0.528 nan 8.150 nan 0.000 0.455 128 H N -1.306 117.773 119.070 0.016 0.000 2.475 128 H HA 0.179 4.720 4.556 -0.025 0.000 0.276 128 H C -0.233 175.094 175.328 -0.001 0.000 1.126 128 H CA -0.021 56.029 56.048 0.003 0.000 1.023 128 H CB -0.322 29.440 29.762 0.000 0.000 1.669 128 H HN 0.659 nan 8.280 nan 0.000 0.573 129 N N 0.763 119.512 118.700 0.082 0.000 2.725 129 N HA -0.180 4.544 4.740 -0.027 0.000 0.249 129 N C -0.823 174.705 175.510 0.030 0.000 1.103 129 N CA 0.379 53.449 53.050 0.034 0.000 0.707 129 N CB -1.021 37.465 38.487 -0.002 0.000 1.043 129 N HN 0.381 nan 8.380 nan 0.000 0.553 130 I N 0.419 121.036 120.570 0.079 0.000 2.404 130 I HA 0.256 4.411 4.170 -0.027 0.000 0.293 130 I C 0.345 176.533 176.117 0.118 0.000 0.992 130 I CA -0.650 60.689 61.300 0.064 0.000 1.149 130 I CB 1.498 39.532 38.000 0.058 0.000 1.315 130 I HN -0.020 nan 8.210 nan 0.000 0.446 131 K N 4.296 124.752 120.400 0.093 0.000 2.098 131 K HA 0.662 4.966 4.320 -0.027 0.000 0.257 131 K C -1.079 175.667 176.600 0.243 0.000 0.999 131 K CA -0.663 55.731 56.287 0.178 0.000 0.924 131 K CB 1.762 34.288 32.500 0.045 0.000 1.028 131 K HN 0.243 nan 8.250 nan 0.000 0.466 132 V N 3.333 123.409 119.914 0.270 0.000 2.531 132 V HA 0.403 4.507 4.120 -0.027 0.000 0.301 132 V C -0.490 175.775 176.094 0.284 0.000 1.034 132 V CA -0.769 61.656 62.300 0.208 0.000 0.865 132 V CB 1.373 33.210 31.823 0.023 0.000 0.995 132 V HN 0.586 nan 8.190 nan 0.000 0.424 133 I N 5.789 126.539 120.570 0.299 0.000 2.493 133 I HA 0.594 4.748 4.170 -0.027 0.000 0.298 133 I C -0.327 175.929 176.117 0.232 0.000 0.998 133 I CA -0.676 60.763 61.300 0.232 0.000 1.137 133 I CB 1.929 40.053 38.000 0.208 0.000 1.310 133 I HN 0.617 nan 8.210 nan 0.000 0.445 134 I N 0.888 121.546 120.570 0.147 0.000 2.603 134 I HA 0.557 4.711 4.170 -0.027 0.000 0.300 134 I C -0.735 175.450 176.117 0.112 0.000 1.017 134 I CA -0.859 60.532 61.300 0.152 0.000 1.098 134 I CB 1.563 39.605 38.000 0.070 0.000 1.279 134 I HN 0.312 nan 8.210 nan 0.000 0.437 135 D N 4.010 124.524 120.400 0.190 0.000 2.399 135 D HA 0.277 4.901 4.640 -0.027 0.000 0.241 135 D C -1.224 175.209 176.300 0.221 0.000 1.133 135 D CA 0.801 54.916 54.000 0.191 0.000 0.890 135 D CB 1.460 42.398 40.800 0.230 0.000 1.201 135 D HN 0.529 nan 8.370 nan 0.000 0.432 136 F N 0.118 120.102 119.950 0.057 0.000 2.573 136 F HA 0.455 4.966 4.527 -0.027 0.000 0.316 136 F C -1.200 174.679 175.800 0.132 0.000 1.148 136 F CA -0.668 57.391 58.000 0.099 0.000 0.940 136 F CB 1.543 40.603 39.000 0.101 0.000 1.214 136 F HN 0.307 nan 8.300 nan 0.000 0.448 137 A N 7.174 129.858 122.820 -0.227 0.000 2.842 137 A HA 0.454 4.758 4.320 -0.027 0.000 0.339 137 A C -2.479 174.914 177.584 -0.318 0.000 1.177 137 A CA -1.160 50.788 52.037 -0.149 0.000 0.797 137 A CB -0.038 18.954 19.000 -0.013 0.000 1.094 137 A HN 0.470 nan 8.150 nan 0.000 0.474 138 P HA -0.016 nan 4.420 nan 0.000 0.253 138 P C 0.519 177.707 177.300 -0.187 0.000 1.260 138 P CA 0.479 63.327 63.100 -0.420 0.000 0.800 138 P CB 0.194 31.721 31.700 -0.288 0.000 1.162 139 N N 0.794 119.381 118.700 -0.187 0.000 2.376 139 N HA -0.078 4.646 4.740 -0.027 0.000 0.177 139 N C 0.631 176.148 175.510 0.012 0.000 1.024 139 N CA 0.450 53.487 53.050 -0.022 0.000 0.893 139 N CB 0.004 38.536 38.487 0.076 0.000 0.980 139 N HN 0.302 nan 8.380 nan 0.000 0.439 140 H N -4.617 114.507 119.070 0.090 0.000 2.981 140 H HA 0.262 4.802 4.556 -0.027 0.000 0.327 140 H C -0.113 175.351 175.328 0.226 0.000 1.342 140 H CA -0.169 55.950 56.048 0.118 0.000 1.123 140 H CB 0.844 30.660 29.762 0.090 0.000 1.851 140 H HN 0.025 nan 8.280 nan 0.000 0.531 141 T N -0.608 114.184 114.554 0.397 0.000 3.401 141 T HA 0.287 4.621 4.350 -0.027 0.000 0.225 141 T C 0.766 175.644 174.700 0.297 0.000 0.961 141 T CA 0.907 63.211 62.100 0.339 0.000 1.429 141 T CB -0.496 68.572 68.868 0.334 0.000 1.213 141 T HN 0.827 nan 8.240 nan 0.000 0.440 142 S N 0.599 116.355 115.700 0.094 0.000 2.688 142 S HA 0.642 5.096 4.470 -0.027 0.000 0.275 142 S C -3.375 171.030 174.600 -0.326 0.000 1.175 142 S CA -1.569 56.555 58.200 -0.127 0.000 0.818 142 S CB 1.034 64.182 63.200 -0.086 0.000 1.157 142 S HN 0.206 nan 8.310 nan 0.000 0.482 143 P HA 0.488 nan 4.420 nan 0.000 0.264 143 P C -0.942 176.282 177.300 -0.127 0.000 1.193 143 P CA 0.366 63.291 63.100 -0.292 0.000 0.763 143 P CB 0.564 32.071 31.700 -0.322 0.000 0.810 144 A N 2.473 125.265 122.820 -0.047 0.000 2.593 144 A HA 0.786 5.090 4.320 -0.027 0.000 0.290 144 A C -1.057 176.562 177.584 0.059 0.000 1.126 144 A CA -0.485 51.551 52.037 -0.002 0.000 0.695 144 A CB 1.622 20.420 19.000 -0.336 0.000 1.290 144 A HN 0.337 nan 8.150 nan 0.000 0.414 145 S N -0.468 115.331 115.700 0.166 0.000 2.720 145 S HA 0.449 4.903 4.470 -0.027 0.000 0.278 145 S C 0.760 175.477 174.600 0.195 0.000 1.172 145 S CA 0.261 58.528 58.200 0.112 0.000 1.019 145 S CB 1.031 64.200 63.200 -0.051 0.000 1.049 145 S HN 1.782 nan 8.310 nan 0.000 0.483 146 S N 3.086 118.942 115.700 0.260 0.000 2.453 146 S HA -0.064 4.391 4.470 -0.027 0.000 0.231 146 S C 1.068 175.659 174.600 -0.014 0.000 1.005 146 S CA 0.875 59.111 58.200 0.060 0.000 0.949 146 S CB -0.310 62.783 63.200 -0.178 0.000 0.774 146 S HN 0.732 nan 8.310 nan 0.000 0.510 147 D N 1.927 122.323 120.400 -0.007 0.000 2.117 147 D HA -0.009 4.615 4.640 -0.027 0.000 0.198 147 D C 0.177 176.468 176.300 -0.016 0.000 0.982 147 D CA 1.201 55.184 54.000 -0.029 0.000 0.828 147 D CB -0.272 40.507 40.800 -0.035 0.000 0.967 147 D HN 0.432 nan 8.370 nan 0.000 0.464 148 D N -0.215 120.188 120.400 0.005 0.000 2.477 148 D HA 0.117 4.741 4.640 -0.027 0.000 0.239 148 D C -1.826 174.515 176.300 0.069 0.000 1.102 148 D CA -2.176 51.841 54.000 0.028 0.000 0.901 148 D CB 1.508 42.320 40.800 0.020 0.000 1.026 148 D HN -0.073 nan 8.370 nan 0.000 0.515 149 P HA -0.121 nan 4.420 nan 0.000 0.228 149 P C 0.919 178.248 177.300 0.047 0.000 1.151 149 P CA 0.618 63.742 63.100 0.040 0.000 0.770 149 P CB 0.181 31.887 31.700 0.009 0.000 0.786 150 S N -1.879 113.857 115.700 0.061 0.000 2.558 150 S HA 0.027 4.481 4.470 -0.027 0.000 0.217 150 S C 0.463 175.103 174.600 0.068 0.000 0.975 150 S CA -0.665 57.562 58.200 0.047 0.000 0.912 150 S CB -1.176 62.048 63.200 0.039 0.000 0.776 150 S HN 0.037 nan 8.310 nan 0.000 0.526 151 F N 3.382 123.301 119.950 -0.051 0.000 2.504 151 F HA 0.480 4.991 4.527 -0.027 0.000 0.369 151 F C 1.101 176.846 175.800 -0.093 0.000 1.082 151 F CA 0.130 58.083 58.000 -0.078 0.000 1.216 151 F CB 0.156 39.107 39.000 -0.081 0.000 1.108 151 F HN 0.508 nan 8.300 nan 0.000 0.554 152 A N 4.638 126.892 122.820 -0.944 0.000 5.481 152 A HA -0.364 3.940 4.320 -0.027 0.000 0.318 152 A C 0.914 178.310 177.584 -0.313 0.000 1.837 152 A CA 1.554 53.155 52.037 -0.726 0.000 0.717 152 A CB -1.289 17.117 19.000 -0.990 0.000 1.349 152 A HN 0.826 nan 8.150 nan 0.000 0.388 153 E N 1.238 121.314 120.200 -0.207 0.000 2.499 153 E HA 0.216 4.550 4.350 -0.027 0.000 0.207 153 E C 0.475 177.052 176.600 -0.039 0.000 1.034 153 E CA 0.351 56.715 56.400 -0.060 0.000 1.098 153 E CB -0.272 29.444 29.700 0.027 0.000 1.148 153 E HN 0.652 nan 8.360 nan 0.000 0.447 154 N N 0.792 119.450 118.700 -0.070 0.000 2.678 154 N HA -0.266 4.458 4.740 -0.027 0.000 0.249 154 N C 0.728 176.190 175.510 -0.080 0.000 1.119 154 N CA 0.464 53.495 53.050 -0.031 0.000 0.718 154 N CB -0.751 37.737 38.487 0.002 0.000 1.060 154 N HN 0.589 nan 8.380 nan 0.000 0.552 155 G N -0.045 108.690 108.800 -0.108 0.000 2.203 155 G HA2 -0.361 3.583 3.960 -0.027 0.000 0.263 155 G HA3 -0.361 3.583 3.960 -0.027 0.000 0.263 155 G C 0.195 175.113 174.900 0.029 0.000 1.012 155 G CA 0.742 45.773 45.100 -0.116 0.000 0.749 155 G HN 0.649 nan 8.290 nan 0.000 0.512 156 R N -1.051 119.490 120.500 0.067 0.000 2.640 156 R HA 0.369 4.694 4.340 -0.027 0.000 0.270 156 R C 0.114 176.494 176.300 0.133 0.000 1.024 156 R CA -0.198 55.950 56.100 0.080 0.000 1.085 156 R CB 0.502 30.795 30.300 -0.012 0.000 0.963 156 R HN 0.250 nan 8.270 nan 0.000 0.426 157 L N 3.929 125.166 121.223 0.025 0.000 2.313 157 L HA 0.371 4.695 4.340 -0.027 0.000 0.283 157 L C -1.486 175.250 176.870 -0.223 0.000 1.013 157 L CA -0.380 54.468 54.840 0.014 0.000 0.816 157 L CB 1.007 43.036 42.059 -0.050 0.000 1.236 157 L HN 0.421 nan 8.230 nan 0.000 0.419 158 Y N 2.300 122.620 120.300 0.033 0.000 2.468 158 Y HA 0.481 5.015 4.550 -0.027 0.000 0.342 158 Y C -0.350 175.595 175.900 0.074 0.000 1.021 158 Y CA -0.720 57.405 58.100 0.041 0.000 1.079 158 Y CB 1.780 40.292 38.460 0.087 0.000 1.226 158 Y HN 0.497 nan 8.280 nan 0.000 0.460 159 D N 2.478 123.018 120.400 0.233 0.000 2.461 159 D HA 0.112 4.736 4.640 -0.027 0.000 0.240 159 D C -0.401 176.074 176.300 0.291 0.000 1.094 159 D CA -0.438 53.759 54.000 0.329 0.000 0.868 159 D CB 0.054 40.968 40.800 0.190 0.000 1.062 159 D HN 0.620 nan 8.370 nan 0.000 0.530 160 N N 3.324 122.206 118.700 0.304 0.000 2.699 160 N HA -0.263 4.462 4.740 -0.027 0.000 0.256 160 N C 0.974 176.580 175.510 0.160 0.000 0.993 160 N CA 1.935 55.104 53.050 0.199 0.000 0.759 160 N CB -0.945 37.635 38.487 0.154 0.000 0.906 160 N HN 0.805 nan 8.380 nan 0.000 0.541 161 G N -1.352 107.559 108.800 0.185 0.000 2.313 161 G HA2 -0.271 3.673 3.960 -0.027 0.000 0.215 161 G HA3 -0.271 3.673 3.960 -0.027 0.000 0.215 161 G C -0.141 174.918 174.900 0.265 0.000 1.023 161 G CA 0.039 45.226 45.100 0.146 0.000 0.626 161 G HN 0.523 nan 8.290 nan 0.000 0.503 162 N N 1.244 120.094 118.700 0.250 0.000 2.422 162 N HA 0.441 5.165 4.740 -0.027 0.000 0.264 162 N C -0.242 175.363 175.510 0.159 0.000 1.063 162 N CA -0.287 52.882 53.050 0.197 0.000 0.959 162 N CB 2.153 40.710 38.487 0.116 0.000 1.087 162 N HN 0.393 nan 8.380 nan 0.000 0.483 163 L N 3.286 124.546 121.223 0.061 0.000 2.410 163 L HA 0.111 4.435 4.340 -0.027 0.000 0.273 163 L C 0.944 177.705 176.870 -0.182 0.000 1.144 163 L CA 0.311 54.995 54.840 -0.261 0.000 0.863 163 L CB 0.342 42.232 42.059 -0.281 0.000 1.140 163 L HN 0.528 nan 8.230 nan 0.000 0.463 164 L N 4.421 125.492 121.223 -0.253 0.000 2.200 164 L HA 0.442 4.766 4.340 -0.027 0.000 0.200 164 L C 1.044 177.830 176.870 -0.140 0.000 1.072 164 L CA 0.648 55.378 54.840 -0.183 0.000 0.787 164 L CB -0.443 41.471 42.059 -0.243 0.000 0.957 164 L HN 0.849 nan 8.230 nan 0.000 0.459 165 G N -1.365 107.355 108.800 -0.134 0.000 2.316 165 G HA2 0.425 4.369 3.960 -0.027 0.000 0.296 165 G HA3 0.425 4.369 3.960 -0.027 0.000 0.296 165 G C -1.478 173.486 174.900 0.107 0.000 1.399 165 G CA -0.116 44.980 45.100 -0.005 0.000 0.833 165 G HN 0.192 nan 8.290 nan 0.000 0.565 166 G N -1.935 106.939 108.800 0.123 0.000 2.714 166 G HA2 0.528 4.472 3.960 -0.027 0.000 0.292 166 G HA3 0.528 4.472 3.960 -0.027 0.000 0.292 166 G C 0.052 174.918 174.900 -0.056 0.000 1.308 166 G CA -0.294 44.831 45.100 0.043 0.000 0.964 166 G HN 0.763 nan 8.290 nan 0.000 0.484 167 Y N 0.178 120.205 120.300 -0.455 0.000 2.337 167 Y HA 0.170 4.705 4.550 -0.026 0.000 0.293 167 Y C 1.757 177.563 175.900 -0.156 0.000 1.123 167 Y CA 1.045 58.829 58.100 -0.526 0.000 1.201 167 Y CB 0.136 38.230 38.460 -0.611 0.000 1.011 167 Y HN 0.322 nan 8.280 nan 0.000 0.545 168 T N 2.489 116.986 114.554 -0.094 0.000 2.832 168 T HA 0.050 4.384 4.350 -0.027 0.000 0.296 168 T C 0.051 174.669 174.700 -0.138 0.000 0.968 168 T CA -0.190 61.828 62.100 -0.137 0.000 1.107 168 T CB 0.132 68.963 68.868 -0.061 0.000 0.916 168 T HN 0.378 nan 8.240 nan 0.000 0.517 169 N N 2.062 120.653 118.700 -0.182 0.000 2.756 169 N HA -0.162 4.562 4.740 -0.027 0.000 0.248 169 N C -0.958 174.492 175.510 -0.099 0.000 1.062 169 N CA 0.165 53.133 53.050 -0.137 0.000 0.696 169 N CB -0.392 38.042 38.487 -0.088 0.000 0.946 169 N HN 0.701 nan 8.380 nan 0.000 0.548 170 D N 0.222 120.546 120.400 -0.126 0.000 2.563 170 D HA 0.156 4.780 4.640 -0.027 0.000 0.222 170 D C 1.660 177.932 176.300 -0.047 0.000 1.145 170 D CA 0.138 54.131 54.000 -0.012 0.000 1.001 170 D CB 0.351 41.222 40.800 0.119 0.000 1.049 170 D HN 0.343 nan 8.370 nan 0.000 0.515 171 T N -0.470 114.054 114.554 -0.049 0.000 2.951 171 T HA -0.156 4.178 4.350 -0.027 0.000 0.268 171 T C 1.548 176.228 174.700 -0.034 0.000 1.073 171 T CA 0.713 62.781 62.100 -0.053 0.000 1.134 171 T CB -0.085 68.754 68.868 -0.048 0.000 0.884 171 T HN 0.284 nan 8.240 nan 0.000 0.479 172 Q N 0.915 120.702 119.800 -0.022 0.000 2.472 172 Q HA 0.110 4.434 4.340 -0.027 0.000 0.208 172 Q C -0.058 175.925 176.000 -0.029 0.000 0.958 172 Q CA -0.055 55.733 55.803 -0.026 0.000 0.932 172 Q CB -0.304 28.412 28.738 -0.036 0.000 1.007 172 Q HN 0.669 nan 8.270 nan 0.000 0.508 173 N N -0.070 118.627 118.700 -0.005 0.000 2.714 173 N HA -0.194 4.531 4.740 -0.027 0.000 0.253 173 N C 0.249 175.717 175.510 -0.070 0.000 1.024 173 N CA -0.090 52.963 53.050 0.005 0.000 0.726 173 N CB -0.860 37.622 38.487 -0.008 0.000 0.908 173 N HN 0.255 nan 8.380 nan 0.000 0.542 174 L N -1.374 119.783 121.223 -0.110 0.000 2.376 174 L HA 0.087 4.411 4.340 -0.027 0.000 0.219 174 L C 0.270 176.766 176.870 -0.622 0.000 1.133 174 L CA 0.855 55.452 54.840 -0.405 0.000 0.816 174 L CB -0.100 41.619 42.059 -0.566 0.000 0.933 174 L HN 0.181 nan 8.230 nan 0.000 0.449 175 F N -2.661 117.191 119.950 -0.164 0.000 2.620 175 F HA 0.388 4.899 4.527 -0.027 0.000 0.320 175 F C 0.222 175.816 175.800 -0.342 0.000 1.069 175 F CA -0.969 56.888 58.000 -0.238 0.000 0.953 175 F CB 0.995 39.978 39.000 -0.027 0.000 1.322 175 F HN -0.233 nan 8.300 nan 0.000 0.479 176 H N -0.687 118.360 119.070 -0.038 0.000 2.548 176 H HA 0.325 4.865 4.556 -0.027 0.000 0.331 176 H C -1.007 174.006 175.328 -0.525 0.000 1.093 176 H CA -0.321 55.618 56.048 -0.182 0.000 1.367 176 H CB 0.693 30.513 29.762 0.095 0.000 1.455 176 H HN 0.544 nan 8.280 nan 0.000 0.519 177 H N 3.371 122.222 119.070 -0.364 0.000 2.386 177 H HA 0.114 4.654 4.556 -0.026 0.000 0.232 177 H C -0.686 174.330 175.328 -0.520 0.000 1.416 177 H CA -0.033 55.791 56.048 -0.374 0.000 1.285 177 H CB 0.134 29.653 29.762 -0.405 0.000 1.625 177 H HN 0.681 nan 8.280 nan 0.000 0.521 178 Y N -0.242 120.083 120.300 0.042 0.000 2.500 178 Y HA 0.379 4.913 4.550 -0.027 0.000 0.246 178 Y C 1.510 177.392 175.900 -0.031 0.000 1.146 178 Y CA 0.311 58.398 58.100 -0.022 0.000 1.230 178 Y CB 1.104 39.519 38.460 -0.076 0.000 1.214 178 Y HN 0.588 nan 8.280 nan 0.000 0.526 179 G N -0.179 108.673 108.800 0.087 0.000 2.549 179 G HA2 0.143 4.087 3.960 -0.027 0.000 0.404 179 G HA3 0.143 4.087 3.960 -0.027 0.000 0.404 179 G C -0.085 174.804 174.900 -0.018 0.000 1.292 179 G CA -0.723 44.396 45.100 0.032 0.000 0.935 179 G HN 0.506 nan 8.290 nan 0.000 0.512 180 G N -0.924 107.831 108.800 -0.074 0.000 2.400 180 G HA2 0.673 4.617 3.960 -0.027 0.000 0.301 180 G HA3 0.673 4.617 3.960 -0.027 0.000 0.301 180 G C 0.223 174.986 174.900 -0.229 0.000 1.154 180 G CA 0.928 45.931 45.100 -0.162 0.000 0.852 180 G HN 1.191 nan 8.290 nan 0.000 0.511 181 T N -0.639 113.677 114.554 -0.396 0.000 2.904 181 T HA 0.303 4.637 4.350 -0.027 0.000 0.290 181 T C 0.654 174.995 174.700 -0.599 0.000 1.018 181 T CA -0.086 61.700 62.100 -0.523 0.000 1.075 181 T CB 0.886 69.307 68.868 -0.744 0.000 0.986 181 T HN 0.600 nan 8.240 nan 0.000 0.523 182 D N 1.909 122.058 120.400 -0.419 0.000 2.440 182 D HA 0.086 4.710 4.640 -0.027 0.000 0.216 182 D C 0.358 176.641 176.300 -0.028 0.000 1.150 182 D CA -0.430 53.453 54.000 -0.195 0.000 0.832 182 D CB -0.796 39.960 40.800 -0.074 0.000 0.992 182 D HN 0.612 nan 8.370 nan 0.000 0.502 183 F N 0.850 120.747 119.950 -0.088 0.000 3.090 183 F HA -0.300 4.212 4.527 -0.025 0.000 0.282 183 F C 1.749 177.523 175.800 -0.042 0.000 0.923 183 F CA 0.599 58.562 58.000 -0.062 0.000 0.977 183 F CB -2.507 36.460 39.000 -0.055 0.000 0.954 183 F HN 0.150 nan 8.300 nan 0.000 0.695 184 S N -1.887 113.843 115.700 0.050 0.000 2.377 184 S HA 0.066 4.520 4.470 -0.027 0.000 0.223 184 S C 1.013 175.631 174.600 0.029 0.000 1.030 184 S CA 1.018 59.239 58.200 0.034 0.000 0.970 184 S CB 0.038 63.233 63.200 -0.008 0.000 0.830 184 S HN 0.584 nan 8.310 nan 0.000 0.473 185 T N -1.947 112.605 114.554 -0.003 0.000 2.907 185 T HA 0.661 4.995 4.350 -0.027 0.000 0.290 185 T C 0.969 175.653 174.700 -0.027 0.000 1.066 185 T CA -0.861 61.235 62.100 -0.007 0.000 1.012 185 T CB 0.910 69.751 68.868 -0.046 0.000 1.184 185 T HN 0.033 nan 8.240 nan 0.000 0.522 186 I N 0.481 121.041 120.570 -0.017 0.000 2.202 186 I HA -0.103 4.051 4.170 -0.027 0.000 0.242 186 I C 2.879 178.861 176.117 -0.225 0.000 1.091 186 I CA 1.589 62.850 61.300 -0.066 0.000 1.368 186 I CB -0.324 37.728 38.000 0.087 0.000 1.058 186 I HN 0.916 nan 8.210 nan 0.000 0.410 187 E N 1.332 121.308 120.200 -0.374 0.000 2.065 187 E HA -0.334 4.000 4.350 -0.027 0.000 0.201 187 E C 2.070 178.497 176.600 -0.289 0.000 1.016 187 E CA 1.838 57.860 56.400 -0.631 0.000 0.818 187 E CB -0.207 29.013 29.700 -0.799 0.000 0.749 187 E HN 0.409 nan 8.360 nan 0.000 0.453 188 N N -0.165 118.407 118.700 -0.213 0.000 2.120 188 N HA -0.121 4.603 4.740 -0.027 0.000 0.188 188 N C 1.845 177.238 175.510 -0.194 0.000 1.024 188 N CA 1.478 54.425 53.050 -0.172 0.000 0.852 188 N CB -0.275 38.123 38.487 -0.148 0.000 1.003 188 N HN 0.247 nan 8.380 nan 0.000 0.424 189 G N 0.087 108.788 108.800 -0.164 0.000 2.744 189 G HA2 0.027 3.971 3.960 -0.027 0.000 0.211 189 G HA3 0.027 3.971 3.960 -0.027 0.000 0.211 189 G C 1.606 176.476 174.900 -0.050 0.000 1.143 189 G CA -0.060 44.978 45.100 -0.104 0.000 0.788 189 G HN 0.292 nan 8.290 nan 0.000 0.534 190 I N -1.299 119.127 120.570 -0.239 0.000 2.512 190 I HA 0.074 4.228 4.170 -0.027 0.000 0.247 190 I C 1.812 177.635 176.117 -0.491 0.000 1.094 190 I CA 0.525 61.575 61.300 -0.417 0.000 1.427 190 I CB 0.130 37.687 38.000 -0.739 0.000 1.149 190 I HN 0.079 nan 8.210 nan 0.000 0.438 191 Y N 1.137 121.312 120.300 -0.209 0.000 2.523 191 Y HA 0.160 4.695 4.550 -0.026 0.000 0.279 191 Y C 0.975 176.759 175.900 -0.193 0.000 1.139 191 Y CA 0.177 58.080 58.100 -0.330 0.000 1.296 191 Y CB -0.128 38.030 38.460 -0.504 0.000 1.045 191 Y HN -0.048 nan 8.280 nan 0.000 0.538 192 K N 0.493 120.859 120.400 -0.057 0.000 2.168 192 K HA 0.236 4.540 4.320 -0.027 0.000 0.239 192 K C -0.479 176.054 176.600 -0.110 0.000 0.999 192 K CA -1.061 55.207 56.287 -0.032 0.000 0.900 192 K CB 0.544 32.978 32.500 -0.109 0.000 1.111 192 K HN -0.107 nan 8.250 nan 0.000 0.452 193 N N 1.426 120.057 118.700 -0.115 0.000 2.513 193 N HA 0.081 4.805 4.740 -0.027 0.000 0.268 193 N C -0.476 174.819 175.510 -0.357 0.000 1.180 193 N CA -0.052 52.892 53.050 -0.177 0.000 0.948 193 N CB 0.383 38.779 38.487 -0.151 0.000 1.083 193 N HN 0.361 nan 8.380 nan 0.000 0.455 194 L N 4.352 125.334 121.223 -0.401 0.000 2.385 194 L HA 0.069 4.393 4.340 -0.027 0.000 0.281 194 L C 0.067 176.607 176.870 -0.549 0.000 1.106 194 L CA 0.000 54.450 54.840 -0.651 0.000 0.856 194 L CB -0.436 41.307 42.059 -0.526 0.000 1.186 194 L HN 0.555 nan 8.230 nan 0.000 0.453 195 Y N 1.506 121.712 120.300 -0.156 0.000 2.864 195 Y HA -0.419 4.115 4.550 -0.026 0.000 0.468 195 Y C 1.351 177.170 175.900 -0.135 0.000 1.175 195 Y CA 1.150 59.180 58.100 -0.116 0.000 2.601 195 Y CB -1.033 37.371 38.460 -0.092 0.000 1.207 195 Y HN 0.812 nan 8.280 nan 0.000 0.627 196 D N 1.024 121.454 120.400 0.051 0.000 2.388 196 D HA 0.225 4.849 4.640 -0.027 0.000 0.221 196 D C -0.271 175.943 176.300 -0.143 0.000 1.133 196 D CA 0.112 54.083 54.000 -0.048 0.000 0.831 196 D CB -0.668 40.149 40.800 0.029 0.000 0.962 196 D HN 0.409 nan 8.370 nan 0.000 0.502 197 L N 1.119 122.242 121.223 -0.167 0.000 2.319 197 L HA 0.428 4.752 4.340 -0.027 0.000 0.280 197 L C 0.718 177.427 176.870 -0.268 0.000 1.099 197 L CA -1.006 53.697 54.840 -0.228 0.000 0.828 197 L CB 1.101 42.976 42.059 -0.307 0.000 1.150 197 L HN -0.011 nan 8.230 nan 0.000 0.442 198 A N 2.584 125.195 122.820 -0.349 0.000 2.496 198 A HA 0.011 4.315 4.320 -0.027 0.000 0.278 198 A C -0.025 177.566 177.584 0.013 0.000 1.137 198 A CA -0.214 51.524 52.037 -0.498 0.000 0.805 198 A CB -0.391 18.234 19.000 -0.625 0.000 1.077 198 A HN 0.726 nan 8.150 nan 0.000 0.513 199 D N 2.794 123.213 120.400 0.032 0.000 2.358 199 D HA 0.345 4.969 4.640 -0.027 0.000 0.258 199 D C 0.184 176.527 176.300 0.071 0.000 1.223 199 D CA 0.238 54.306 54.000 0.114 0.000 0.886 199 D CB 0.232 41.114 40.800 0.137 0.000 1.120 199 D HN 0.470 nan 8.370 nan 0.000 0.482 200 L N 3.297 124.453 121.223 -0.112 0.000 2.452 200 L HA 0.159 4.483 4.340 -0.027 0.000 0.267 200 L C 0.792 177.176 176.870 -0.811 0.000 1.188 200 L CA -0.309 54.230 54.840 -0.502 0.000 0.821 200 L CB 0.319 42.015 42.059 -0.605 0.000 1.102 200 L HN 0.394 nan 8.230 nan 0.000 0.470 201 N N -0.181 117.994 118.700 -0.875 0.000 2.699 201 N HA 0.156 4.880 4.740 -0.027 0.000 0.232 201 N C 0.490 175.645 175.510 -0.591 0.000 1.027 201 N CA -0.258 52.296 53.050 -0.826 0.000 0.920 201 N CB 0.317 38.439 38.487 -0.609 0.000 1.148 201 N HN 0.446 nan 8.380 nan 0.000 0.509 202 H N 0.822 119.652 119.070 -0.400 0.000 2.518 202 H HA -0.033 4.507 4.556 -0.027 0.000 0.289 202 H C 1.200 176.423 175.328 -0.173 0.000 1.051 202 H CA 0.810 56.546 56.048 -0.520 0.000 1.280 202 H CB 0.250 29.374 29.762 -1.064 0.000 1.380 202 H HN 0.482 nan 8.280 nan 0.000 0.566 203 N N 0.765 119.503 118.700 0.064 0.000 2.550 203 N HA -0.119 4.605 4.740 -0.027 0.000 0.186 203 N C 0.005 175.554 175.510 0.065 0.000 1.110 203 N CA 0.080 53.207 53.050 0.129 0.000 0.912 203 N CB -0.031 38.560 38.487 0.173 0.000 0.968 203 N HN 0.228 nan 8.380 nan 0.000 0.448 204 N N 0.100 118.789 118.700 -0.019 0.000 2.414 204 N HA 0.063 4.787 4.740 -0.027 0.000 0.256 204 N C 0.189 175.703 175.510 0.006 0.000 1.029 204 N CA 0.082 53.115 53.050 -0.029 0.000 0.948 204 N CB 1.058 39.477 38.487 -0.114 0.000 1.102 204 N HN -0.020 nan 8.380 nan 0.000 0.496 205 S N 2.431 118.158 115.700 0.046 0.000 2.392 205 S HA -0.168 4.286 4.470 -0.027 0.000 0.232 205 S C 1.762 176.404 174.600 0.069 0.000 1.041 205 S CA 1.607 59.852 58.200 0.076 0.000 1.026 205 S CB -0.049 63.194 63.200 0.072 0.000 0.845 205 S HN 0.702 nan 8.310 nan 0.000 0.465 206 S N 1.011 116.727 115.700 0.026 0.000 2.368 206 S HA -0.046 4.408 4.470 -0.027 0.000 0.224 206 S C 2.013 176.637 174.600 0.039 0.000 1.029 206 S CA 1.114 59.327 58.200 0.022 0.000 0.988 206 S CB -0.410 62.770 63.200 -0.034 0.000 0.838 206 S HN 0.366 nan 8.310 nan 0.000 0.462 207 V N 2.202 122.097 119.914 -0.032 0.000 2.323 207 V HA -0.166 3.938 4.120 -0.027 0.000 0.244 207 V C 2.326 178.485 176.094 0.109 0.000 1.041 207 V CA 2.052 64.323 62.300 -0.047 0.000 1.025 207 V CB -0.788 30.873 31.823 -0.271 0.000 0.656 207 V HN 0.455 nan 8.190 nan 0.000 0.451 208 D N 0.277 120.758 120.400 0.135 0.000 2.106 208 D HA -0.181 4.443 4.640 -0.027 0.000 0.191 208 D C 1.939 178.446 176.300 0.346 0.000 0.997 208 D CA 1.911 56.117 54.000 0.343 0.000 0.834 208 D CB -0.123 40.884 40.800 0.345 0.000 0.956 208 D HN 0.199 nan 8.370 nan 0.000 0.448 209 V N -0.254 119.805 119.914 0.241 0.000 2.453 209 V HA -0.171 3.933 4.120 -0.027 0.000 0.247 209 V C 2.074 178.299 176.094 0.218 0.000 1.048 209 V CA 1.639 64.059 62.300 0.200 0.000 1.049 209 V CB -0.887 31.022 31.823 0.144 0.000 0.672 209 V HN 0.341 nan 8.190 nan 0.000 0.457 210 Y N 0.674 121.042 120.300 0.114 0.000 2.145 210 Y HA -0.215 4.319 4.550 -0.027 0.000 0.286 210 Y C 2.157 178.162 175.900 0.176 0.000 1.145 210 Y CA 1.695 59.867 58.100 0.120 0.000 1.148 210 Y CB -0.245 38.265 38.460 0.084 0.000 0.981 210 Y HN 0.149 nan 8.280 nan 0.000 0.507 211 L N 0.033 121.370 121.223 0.190 0.000 2.093 211 L HA -0.202 4.122 4.340 -0.027 0.000 0.208 211 L C 2.409 179.478 176.870 0.332 0.000 1.085 211 L CA 1.634 56.587 54.840 0.188 0.000 0.755 211 L CB -0.429 41.832 42.059 0.337 0.000 0.904 211 L HN 0.152 nan 8.230 nan 0.000 0.435 212 K N -0.372 120.226 120.400 0.330 0.000 2.103 212 K HA -0.135 4.169 4.320 -0.027 0.000 0.204 212 K C 1.698 178.310 176.600 0.020 0.000 1.052 212 K CA 1.175 57.577 56.287 0.191 0.000 0.945 212 K CB -0.087 32.507 32.500 0.157 0.000 0.722 212 K HN 0.222 nan 8.250 nan 0.000 0.443 213 D N 0.893 121.297 120.400 0.007 0.000 2.117 213 D HA -0.137 4.487 4.640 -0.027 0.000 0.197 213 D C 1.870 178.130 176.300 -0.066 0.000 0.987 213 D CA 1.297 55.264 54.000 -0.056 0.000 0.829 213 D CB -0.172 40.616 40.800 -0.019 0.000 0.961 213 D HN 0.187 nan 8.370 nan 0.000 0.460 214 A N 0.888 123.672 122.820 -0.060 0.000 1.883 214 A HA -0.182 4.122 4.320 -0.027 0.000 0.217 214 A C 2.258 179.940 177.584 0.164 0.000 1.186 214 A CA 1.128 53.194 52.037 0.048 0.000 0.624 214 A CB -0.725 18.337 19.000 0.103 0.000 0.822 214 A HN 0.212 nan 8.150 nan 0.000 0.444 215 I N -0.178 120.418 120.570 0.044 0.000 2.226 215 I HA -0.197 3.957 4.170 -0.027 0.000 0.245 215 I C 2.178 178.258 176.117 -0.061 0.000 1.100 215 I CA 1.695 62.897 61.300 -0.164 0.000 1.374 215 I CB -0.308 37.444 38.000 -0.413 0.000 1.057 215 I HN 0.267 nan 8.210 nan 0.000 0.413 216 K N -0.349 119.982 120.400 -0.114 0.000 2.103 216 K HA -0.243 4.061 4.320 -0.027 0.000 0.207 216 K C 2.192 178.776 176.600 -0.026 0.000 1.048 216 K CA 2.026 58.234 56.287 -0.131 0.000 0.930 216 K CB -0.375 31.872 32.500 -0.420 0.000 0.716 216 K HN 0.422 nan 8.250 nan 0.000 0.444 217 M N -0.202 119.349 119.600 -0.082 0.000 2.065 217 M HA -0.222 4.242 4.480 -0.027 0.000 0.259 217 M C 1.552 177.747 176.300 -0.175 0.000 1.069 217 M CA 1.914 57.115 55.300 -0.164 0.000 1.110 217 M CB -0.236 32.181 32.600 -0.305 0.000 1.328 217 M HN 0.230 nan 8.290 nan 0.000 0.405 218 W N 0.553 121.864 121.300 0.019 0.000 2.374 218 W HA -0.150 4.495 4.660 -0.025 0.000 0.288 218 W C 2.075 178.652 176.519 0.097 0.000 1.218 218 W CA 0.731 58.105 57.345 0.048 0.000 1.245 218 W CB -0.407 29.056 29.460 0.005 0.000 1.126 218 W HN 0.240 nan 8.180 nan 0.000 0.545 219 L N -0.191 121.180 121.223 0.246 0.000 2.093 219 L HA -0.200 4.125 4.340 -0.027 0.000 0.208 219 L C 1.836 178.819 176.870 0.188 0.000 1.085 219 L CA 1.094 56.058 54.840 0.207 0.000 0.755 219 L CB -0.732 41.448 42.059 0.202 0.000 0.904 219 L HN -0.078 nan 8.230 nan 0.000 0.435 220 D N 0.154 120.656 120.400 0.170 0.000 2.264 220 D HA -0.103 4.521 4.640 -0.027 0.000 0.208 220 D C 2.140 178.509 176.300 0.114 0.000 0.966 220 D CA 1.007 55.084 54.000 0.127 0.000 0.864 220 D CB 0.045 40.902 40.800 0.094 0.000 0.933 220 D HN 0.333 nan 8.370 nan 0.000 0.499 221 L N -0.478 120.838 121.223 0.155 0.000 2.599 221 L HA 0.140 4.464 4.340 -0.027 0.000 0.230 221 L C 1.328 178.329 176.870 0.218 0.000 1.141 221 L CA 0.386 55.351 54.840 0.209 0.000 0.877 221 L CB 0.017 42.288 42.059 0.353 0.000 1.009 221 L HN 0.106 nan 8.230 nan 0.000 0.447 222 G N 0.408 109.334 108.800 0.209 0.000 2.131 222 G HA2 -0.221 3.723 3.960 -0.027 0.000 0.201 222 G HA3 -0.221 3.723 3.960 -0.027 0.000 0.201 222 G C 0.227 175.274 174.900 0.244 0.000 1.000 222 G CA -0.021 45.200 45.100 0.202 0.000 0.680 222 G HN 0.183 nan 8.290 nan 0.000 0.514 223 V N -1.979 118.099 119.914 0.272 0.000 2.715 223 V HA 0.560 4.664 4.120 -0.027 0.000 0.299 223 V C 0.955 177.200 176.094 0.252 0.000 1.054 223 V CA 0.506 62.968 62.300 0.268 0.000 1.077 223 V CB 1.387 33.398 31.823 0.314 0.000 0.972 223 V HN 0.119 nan 8.190 nan 0.000 0.484 224 D N 3.044 123.622 120.400 0.297 0.000 2.354 224 D HA 0.292 4.916 4.640 -0.027 0.000 0.209 224 D C 0.736 177.271 176.300 0.391 0.000 1.015 224 D CA 1.373 55.589 54.000 0.360 0.000 0.867 224 D CB 1.057 42.119 40.800 0.436 0.000 0.933 224 D HN 0.945 nan 8.370 nan 0.000 0.520 225 G N 0.097 109.050 108.800 0.254 0.000 2.623 225 G HA2 0.583 4.527 3.960 -0.027 0.000 0.290 225 G HA3 0.583 4.527 3.960 -0.027 0.000 0.290 225 G C -1.741 173.151 174.900 -0.012 0.000 1.437 225 G CA -0.691 44.465 45.100 0.094 0.000 0.798 225 G HN 0.002 nan 8.290 nan 0.000 0.488 226 I N 0.614 121.082 120.570 -0.172 0.000 2.534 226 I HA 0.459 4.613 4.170 -0.027 0.000 0.288 226 I C -0.362 175.402 176.117 -0.588 0.000 1.077 226 I CA -0.883 60.277 61.300 -0.232 0.000 1.051 226 I CB 2.327 40.244 38.000 -0.138 0.000 1.234 226 I HN 0.240 nan 8.210 nan 0.000 0.425 227 R N 6.249 126.345 120.500 -0.673 0.000 2.246 227 R HA 0.499 4.823 4.340 -0.027 0.000 0.332 227 R C -1.498 174.609 176.300 -0.321 0.000 0.974 227 R CA -0.543 54.933 56.100 -1.039 0.000 0.837 227 R CB 1.361 30.935 30.300 -1.210 0.000 1.145 227 R HN 0.422 nan 8.270 nan 0.000 0.467 228 V N 4.506 124.298 119.914 -0.203 0.000 2.461 228 V HA 0.079 4.183 4.120 -0.027 0.000 0.275 228 V C 0.509 176.661 176.094 0.096 0.000 1.047 228 V CA -0.624 61.713 62.300 0.061 0.000 0.955 228 V CB 1.269 33.184 31.823 0.153 0.000 0.988 228 V HN 0.681 nan 8.190 nan 0.000 0.471 229 D N 4.081 124.558 120.400 0.129 0.000 2.302 229 D HA 0.507 5.131 4.640 -0.027 0.000 0.248 229 D C 0.694 177.073 176.300 0.133 0.000 1.094 229 D CA 0.444 54.529 54.000 0.141 0.000 0.897 229 D CB 1.049 41.922 40.800 0.121 0.000 1.200 229 D HN 1.106 nan 8.370 nan 0.000 0.429 230 A N 2.436 125.350 122.820 0.156 0.000 2.560 230 A HA -0.170 4.134 4.320 -0.027 0.000 0.299 230 A C 1.391 179.032 177.584 0.095 0.000 1.484 230 A CA 0.923 53.063 52.037 0.172 0.000 0.749 230 A CB -2.350 16.790 19.000 0.233 0.000 1.072 230 A HN 1.087 nan 8.150 nan 0.000 0.426 231 V N -1.668 118.270 119.914 0.040 0.000 2.809 231 V HA -0.101 4.003 4.120 -0.027 0.000 0.256 231 V C 1.892 177.903 176.094 -0.139 0.000 1.080 231 V CA 2.359 64.662 62.300 0.004 0.000 1.102 231 V CB -0.593 31.206 31.823 -0.040 0.000 0.705 231 V HN 0.671 nan 8.190 nan 0.000 0.475 232 K N -0.745 119.378 120.400 -0.462 0.000 2.515 232 K HA -0.099 4.205 4.320 -0.027 0.000 0.196 232 K C 1.237 177.399 176.600 -0.729 0.000 1.038 232 K CA 0.997 56.738 56.287 -0.910 0.000 0.967 232 K CB -0.094 31.450 32.500 -1.592 0.000 0.780 232 K HN 0.681 nan 8.250 nan 0.000 0.483 233 H N -0.936 118.027 119.070 -0.178 0.000 2.662 233 H HA 0.256 4.796 4.556 -0.027 0.000 0.268 233 H C -0.400 174.819 175.328 -0.180 0.000 1.152 233 H CA -0.032 55.901 56.048 -0.191 0.000 1.072 233 H CB 0.325 30.016 29.762 -0.118 0.000 1.660 233 H HN 0.097 nan 8.280 nan 0.000 0.584 234 M N 1.594 121.145 119.600 -0.082 0.000 2.530 234 M HA 0.349 4.813 4.480 -0.027 0.000 0.307 234 M C -2.591 173.614 176.300 -0.158 0.000 1.161 234 M CA -1.912 53.337 55.300 -0.085 0.000 0.903 234 M CB 3.008 35.609 32.600 0.002 0.000 1.711 234 M HN -0.193 nan 8.290 nan 0.000 0.451 235 P HA -0.006 nan 4.420 nan 0.000 0.266 235 P C -0.132 177.239 177.300 0.118 0.000 1.195 235 P CA 0.143 63.149 63.100 -0.156 0.000 0.768 235 P CB 0.347 32.070 31.700 0.039 0.000 0.838 236 F N 1.928 122.010 119.950 0.220 0.000 2.206 236 F HA -0.006 4.505 4.527 -0.027 0.000 0.298 236 F C 2.611 178.532 175.800 0.201 0.000 1.090 236 F CA 1.460 59.636 58.000 0.292 0.000 1.323 236 F CB -2.041 37.174 39.000 0.358 0.000 1.028 236 F HN 0.370 nan 8.300 nan 0.000 0.492 237 G N -1.016 107.971 108.800 0.312 0.000 2.440 237 G HA2 -0.327 3.617 3.960 -0.027 0.000 0.218 237 G HA3 -0.327 3.617 3.960 -0.027 0.000 0.218 237 G C 1.602 176.633 174.900 0.219 0.000 1.154 237 G CA 0.716 45.958 45.100 0.237 0.000 0.767 237 G HN 0.479 nan 8.290 nan 0.000 0.552 238 W N 1.294 122.667 121.300 0.122 0.000 2.381 238 W HA -0.037 4.606 4.660 -0.027 0.000 0.301 238 W C 2.806 179.389 176.519 0.105 0.000 1.205 238 W CA 1.585 58.985 57.345 0.091 0.000 1.285 238 W CB -0.074 29.385 29.460 -0.001 0.000 1.133 238 W HN 0.286 nan 8.180 nan 0.000 0.521 239 Q N 0.140 120.033 119.800 0.155 0.000 2.170 239 Q HA -0.245 4.080 4.340 -0.027 0.000 0.203 239 Q C 2.208 178.185 176.000 -0.038 0.000 0.976 239 Q CA 1.729 57.554 55.803 0.036 0.000 0.858 239 Q CB -0.404 28.545 28.738 0.351 0.000 0.907 239 Q HN 0.326 nan 8.270 nan 0.000 0.433 240 K N 0.585 120.984 120.400 -0.002 0.000 2.097 240 K HA -0.127 4.177 4.320 -0.027 0.000 0.205 240 K C 2.259 178.801 176.600 -0.097 0.000 1.050 240 K CA 1.466 57.724 56.287 -0.048 0.000 0.938 240 K CB -0.002 32.497 32.500 -0.001 0.000 0.718 240 K HN 0.184 nan 8.250 nan 0.000 0.442 241 S N -0.115 115.503 115.700 -0.138 0.000 2.428 241 S HA -0.134 4.321 4.470 -0.027 0.000 0.230 241 S C 1.836 176.290 174.600 -0.245 0.000 1.014 241 S CA 0.446 58.549 58.200 -0.162 0.000 0.957 241 S CB -0.488 62.637 63.200 -0.125 0.000 0.784 241 S HN 0.382 nan 8.310 nan 0.000 0.499 242 F N 2.397 121.965 119.950 -0.637 0.000 2.113 242 F HA 0.077 4.588 4.527 -0.027 0.000 0.297 242 F C 2.324 177.938 175.800 -0.311 0.000 1.103 242 F CA 1.423 59.057 58.000 -0.609 0.000 1.248 242 F CB -0.338 38.082 39.000 -0.966 0.000 0.999 242 F HN 0.103 nan 8.300 nan 0.000 0.475 243 M N 0.362 119.853 119.600 -0.181 0.000 2.117 243 M HA -0.126 4.338 4.480 -0.027 0.000 0.262 243 M C 2.543 178.728 176.300 -0.192 0.000 1.065 243 M CA 1.579 56.756 55.300 -0.205 0.000 1.114 243 M CB -2.037 30.487 32.600 -0.127 0.000 1.361 243 M HN 0.303 nan 8.290 nan 0.000 0.408 244 A N -0.081 122.648 122.820 -0.151 0.000 1.940 244 A HA -0.164 4.140 4.320 -0.027 0.000 0.219 244 A C 2.342 179.857 177.584 -0.115 0.000 1.176 244 A CA 2.365 54.335 52.037 -0.111 0.000 0.631 244 A CB -1.155 17.796 19.000 -0.082 0.000 0.814 244 A HN 0.498 nan 8.150 nan 0.000 0.446 245 T N 0.046 114.499 114.554 -0.168 0.000 2.821 245 T HA -0.055 4.280 4.350 -0.027 0.000 0.267 245 T C 1.784 176.386 174.700 -0.163 0.000 1.046 245 T CA 1.435 63.438 62.100 -0.162 0.000 1.139 245 T CB -0.351 68.390 68.868 -0.212 0.000 0.871 245 T HN 0.436 nan 8.240 nan 0.000 0.454 246 I N 1.525 121.931 120.570 -0.272 0.000 2.163 246 I HA -0.164 3.990 4.170 -0.027 0.000 0.240 246 I C 2.346 178.423 176.117 -0.067 0.000 1.081 246 I CA 0.977 62.160 61.300 -0.195 0.000 1.353 246 I CB -0.297 37.521 38.000 -0.304 0.000 1.054 246 I HN 0.140 nan 8.210 nan 0.000 0.407 247 N N 0.952 119.603 118.700 -0.081 0.000 2.309 247 N HA -0.136 4.588 4.740 -0.027 0.000 0.182 247 N C 1.326 176.829 175.510 -0.012 0.000 1.018 247 N CA 1.026 54.053 53.050 -0.038 0.000 0.876 247 N CB -0.508 37.951 38.487 -0.046 0.000 0.972 247 N HN 0.335 nan 8.380 nan 0.000 0.434 248 N N -0.535 118.164 118.700 -0.001 0.000 2.412 248 N HA -0.035 4.689 4.740 -0.027 0.000 0.184 248 N C 0.987 176.540 175.510 0.070 0.000 1.101 248 N CA 0.164 53.227 53.050 0.022 0.000 0.881 248 N CB 0.210 38.706 38.487 0.016 0.000 0.969 248 N HN 0.448 nan 8.380 nan 0.000 0.459 249 Y N 0.468 120.732 120.300 -0.060 0.000 2.687 249 Y HA 0.303 4.837 4.550 -0.027 0.000 0.246 249 Y C -0.239 175.638 175.900 -0.038 0.000 1.061 249 Y CA 0.328 58.398 58.100 -0.051 0.000 1.400 249 Y CB 0.750 39.168 38.460 -0.069 0.000 1.325 249 Y HN -0.308 nan 8.280 nan 0.000 0.498 250 K N 2.367 122.610 120.400 -0.260 0.000 2.814 250 K HA 0.278 4.582 4.320 -0.027 0.000 0.205 250 K C -2.906 173.652 176.600 -0.069 0.000 1.093 250 K CA -2.044 54.090 56.287 -0.256 0.000 1.035 250 K CB 1.491 33.803 32.500 -0.314 0.000 1.220 250 K HN 0.096 nan 8.250 nan 0.000 0.576 251 P HA -0.039 nan 4.420 nan 0.000 0.264 251 P C -0.241 177.084 177.300 0.043 0.000 1.193 251 P CA -0.057 63.044 63.100 0.003 0.000 0.763 251 P CB 0.908 32.619 31.700 0.019 0.000 0.810 252 V N 0.781 120.734 119.914 0.065 0.000 3.114 252 V HA 0.492 4.596 4.120 -0.027 0.000 0.308 252 V C -0.491 175.702 176.094 0.166 0.000 1.168 252 V CA -1.517 60.867 62.300 0.141 0.000 1.015 252 V CB 1.810 33.711 31.823 0.129 0.000 1.050 252 V HN 0.394 nan 8.190 nan 0.000 0.433 253 F N 1.985 121.968 119.950 0.055 0.000 2.571 253 F HA 0.529 5.039 4.527 -0.028 0.000 0.384 253 F C 0.329 176.106 175.800 -0.039 0.000 1.058 253 F CA 0.991 58.977 58.000 -0.025 0.000 1.200 253 F CB 0.349 39.250 39.000 -0.166 0.000 1.077 253 F HN 0.760 nan 8.300 nan 0.000 0.558 254 T N 7.970 122.282 114.554 -0.403 0.000 2.848 254 T HA 0.555 4.889 4.350 -0.027 0.000 0.285 254 T C -1.148 173.312 174.700 -0.400 0.000 0.995 254 T CA -0.351 61.526 62.100 -0.372 0.000 0.970 254 T CB 1.051 69.808 68.868 -0.184 0.000 0.976 254 T HN 0.476 nan 8.240 nan 0.000 0.441 255 F N -0.342 119.264 119.950 -0.573 0.000 2.601 255 F HA 0.894 5.405 4.527 -0.028 0.000 0.309 255 F C 0.009 175.724 175.800 -0.142 0.000 1.089 255 F CA -1.231 56.533 58.000 -0.393 0.000 0.940 255 F CB 1.158 39.819 39.000 -0.564 0.000 1.273 255 F HN 0.716 nan 8.300 nan 0.000 0.450 256 G N 0.318 109.212 108.800 0.156 0.000 2.597 256 G HA2 0.533 4.477 3.960 -0.027 0.000 0.317 256 G HA3 0.533 4.477 3.960 -0.027 0.000 0.317 256 G C -2.035 173.048 174.900 0.304 0.000 1.230 256 G CA -0.859 44.358 45.100 0.195 0.000 0.996 256 G HN 0.908 nan 8.290 nan 0.000 0.490 257 E N -0.172 120.214 120.200 0.311 0.000 2.145 257 E HA 0.344 4.678 4.350 -0.027 0.000 0.270 257 E C -1.642 175.210 176.600 0.421 0.000 0.906 257 E CA -0.915 55.758 56.400 0.455 0.000 0.761 257 E CB 1.601 31.576 29.700 0.458 0.000 1.116 257 E HN 0.439 nan 8.360 nan 0.000 0.408 258 W N 7.833 129.297 121.300 0.273 0.000 2.728 258 W HA 0.284 4.927 4.660 -0.028 0.000 0.324 258 W C -2.021 174.504 176.519 0.010 0.000 1.012 258 W CA -1.434 55.987 57.345 0.127 0.000 1.279 258 W CB 0.526 30.062 29.460 0.127 0.000 1.289 258 W HN 0.506 nan 8.180 nan 0.000 0.418 259 F N 5.884 125.768 119.950 -0.110 0.000 2.518 259 F HA 0.396 4.906 4.527 -0.029 0.000 0.359 259 F C -0.874 174.738 175.800 -0.313 0.000 1.118 259 F CA 0.524 58.117 58.000 -0.678 0.000 1.287 259 F CB 0.695 39.407 39.000 -0.480 0.000 1.132 259 F HN 0.159 nan 8.300 nan 0.000 0.587 260 L N 4.683 125.328 121.223 -0.962 0.000 2.408 260 L HA 0.638 4.962 4.340 -0.027 0.000 0.268 260 L C 0.046 176.590 176.870 -0.544 0.000 0.986 260 L CA -0.256 54.319 54.840 -0.442 0.000 0.820 260 L CB 1.868 43.698 42.059 -0.382 0.000 1.303 260 L HN 0.706 nan 8.230 nan 0.000 0.411 261 G N 2.132 110.842 108.800 -0.150 0.000 2.537 261 G HA2 0.488 4.432 3.960 -0.027 0.000 0.297 261 G HA3 0.488 4.432 3.960 -0.027 0.000 0.297 261 G C -0.814 174.066 174.900 -0.033 0.000 1.310 261 G CA -0.652 44.442 45.100 -0.009 0.000 1.027 261 G HN 0.410 nan 8.290 nan 0.000 0.505 262 V N 1.771 121.694 119.914 0.016 0.000 2.585 262 V HA 0.049 4.153 4.120 -0.027 0.000 0.296 262 V C 0.738 176.828 176.094 -0.005 0.000 1.035 262 V CA 0.153 62.456 62.300 0.004 0.000 1.084 262 V CB 0.759 32.592 31.823 0.016 0.000 0.953 262 V HN 0.887 nan 8.190 nan 0.000 0.483 263 N N 1.749 120.440 118.700 -0.016 0.000 2.778 263 N HA -0.199 4.525 4.740 -0.027 0.000 0.249 263 N C 0.404 175.903 175.510 -0.019 0.000 1.069 263 N CA 1.482 54.523 53.050 -0.015 0.000 0.831 263 N CB -0.649 37.833 38.487 -0.009 0.000 1.142 263 N HN 0.957 nan 8.380 nan 0.000 0.573 264 E N 0.600 120.780 120.200 -0.034 0.000 2.289 264 E HA 0.417 4.751 4.350 -0.027 0.000 0.278 264 E C -0.318 176.235 176.600 -0.078 0.000 1.032 264 E CA -0.167 56.207 56.400 -0.043 0.000 0.854 264 E CB 0.595 30.266 29.700 -0.048 0.000 1.046 264 E HN 0.210 nan 8.360 nan 0.000 0.409 265 I N 3.293 123.834 120.570 -0.048 0.000 2.466 265 I HA 0.166 4.320 4.170 -0.027 0.000 0.289 265 I C -0.541 175.562 176.117 -0.022 0.000 1.026 265 I CA -0.589 60.685 61.300 -0.043 0.000 1.078 265 I CB 2.077 40.087 38.000 0.018 0.000 1.249 265 I HN 0.346 nan 8.210 nan 0.000 0.429 266 S N 6.855 122.512 115.700 -0.071 0.000 2.519 266 S HA 0.495 4.949 4.470 -0.027 0.000 0.309 266 S C -2.055 172.590 174.600 0.076 0.000 1.100 266 S CA -1.594 56.602 58.200 -0.006 0.000 1.059 266 S CB 1.705 64.869 63.200 -0.059 0.000 1.008 266 S HN 0.294 nan 8.310 nan 0.000 0.478 267 P HA -0.025 nan 4.420 nan 0.000 0.217 267 P C 0.753 178.102 177.300 0.080 0.000 1.150 267 P CA 0.975 64.149 63.100 0.123 0.000 0.832 267 P CB 0.229 31.993 31.700 0.106 0.000 0.787 268 E N -1.683 118.567 120.200 0.083 0.000 2.106 268 E HA -0.197 4.137 4.350 -0.027 0.000 0.192 268 E C 1.910 178.291 176.600 -0.364 0.000 0.984 268 E CA 0.886 57.327 56.400 0.068 0.000 0.806 268 E CB -1.162 28.777 29.700 0.398 0.000 0.750 268 E HN 0.329 nan 8.360 nan 0.000 0.458 269 Y N 0.710 120.456 120.300 -0.923 0.000 2.081 269 Y HA -0.346 4.188 4.550 -0.027 0.000 0.280 269 Y C 2.053 177.528 175.900 -0.708 0.000 1.163 269 Y CA 2.345 59.595 58.100 -1.417 0.000 1.135 269 Y CB -0.351 37.376 38.460 -1.221 0.000 0.970 269 Y HN 0.175 nan 8.280 nan 0.000 0.498 270 H N -0.586 118.350 119.070 -0.222 0.000 2.357 270 H HA -0.138 4.402 4.556 -0.027 0.000 0.301 270 H C 2.301 177.520 175.328 -0.182 0.000 1.082 270 H CA 1.684 57.589 56.048 -0.238 0.000 1.342 270 H CB -0.114 29.553 29.762 -0.158 0.000 1.389 270 H HN 0.466 nan 8.280 nan 0.000 0.511 271 Q N -0.328 119.456 119.800 -0.026 0.000 2.096 271 Q HA -0.205 4.119 4.340 -0.027 0.000 0.204 271 Q C 1.942 177.898 176.000 -0.072 0.000 0.982 271 Q CA 1.639 57.428 55.803 -0.023 0.000 0.850 271 Q CB -0.210 28.539 28.738 0.018 0.000 0.901 271 Q HN 0.430 nan 8.270 nan 0.000 0.422 272 F N 0.871 120.630 119.950 -0.319 0.000 2.075 272 F HA -0.216 4.295 4.527 -0.027 0.000 0.297 272 F C 2.202 177.866 175.800 -0.227 0.000 1.113 272 F CA 1.473 59.273 58.000 -0.333 0.000 1.218 272 F CB -0.353 38.369 39.000 -0.462 0.000 0.984 272 F HN 0.017 nan 8.300 nan 0.000 0.472 273 A N 0.171 122.935 122.820 -0.094 0.000 1.978 273 A HA -0.215 4.089 4.320 -0.027 0.000 0.220 273 A C 1.871 179.412 177.584 -0.072 0.000 1.170 273 A CA 2.005 54.001 52.037 -0.068 0.000 0.636 273 A CB -0.783 18.233 19.000 0.026 0.000 0.810 273 A HN 0.533 nan 8.150 nan 0.000 0.448 274 N N -0.606 118.056 118.700 -0.063 0.000 2.415 274 N HA 0.003 4.728 4.740 -0.027 0.000 0.176 274 N C 1.069 176.529 175.510 -0.083 0.000 1.042 274 N CA 1.100 54.127 53.050 -0.039 0.000 0.902 274 N CB 0.042 38.524 38.487 -0.008 0.000 0.986 274 N HN 0.696 nan 8.380 nan 0.000 0.447 275 E N -0.958 119.154 120.200 -0.146 0.000 2.572 275 E HA 0.113 4.447 4.350 -0.027 0.000 0.220 275 E C 0.959 177.427 176.600 -0.220 0.000 0.945 275 E CA -0.006 56.309 56.400 -0.142 0.000 1.070 275 E CB 0.495 30.147 29.700 -0.080 0.000 1.090 275 E HN 0.224 nan 8.360 nan 0.000 0.506 276 S N -0.716 114.741 115.700 -0.405 0.000 2.478 276 S HA 0.176 4.630 4.470 -0.027 0.000 0.222 276 S C 1.706 176.126 174.600 -0.299 0.000 1.008 276 S CA 0.594 58.516 58.200 -0.462 0.000 0.928 276 S CB 0.572 63.138 63.200 -1.056 0.000 0.781 276 S HN 0.301 nan 8.310 nan 0.000 0.518 277 G N 1.326 109.974 108.800 -0.253 0.000 2.201 277 G HA2 -0.192 3.752 3.960 -0.027 0.000 0.212 277 G HA3 -0.192 3.752 3.960 -0.027 0.000 0.212 277 G C -0.053 174.757 174.900 -0.149 0.000 0.994 277 G CA 0.033 45.029 45.100 -0.174 0.000 0.644 277 G HN 0.821 nan 8.290 nan 0.000 0.508 278 M N 0.244 119.726 119.600 -0.197 0.000 2.716 278 M HA 0.863 5.327 4.480 -0.027 0.000 0.307 278 M C 0.373 176.619 176.300 -0.090 0.000 1.223 278 M CA -0.261 54.966 55.300 -0.121 0.000 0.871 278 M CB 2.035 34.603 32.600 -0.054 0.000 1.739 278 M HN 0.585 nan 8.290 nan 0.000 0.475 279 S N 1.000 116.675 115.700 -0.042 0.000 2.718 279 S HA 0.881 5.335 4.470 -0.027 0.000 0.292 279 S C -0.538 174.118 174.600 0.093 0.000 1.125 279 S CA -0.879 57.324 58.200 0.004 0.000 1.013 279 S CB 1.175 64.374 63.200 -0.003 0.000 1.192 279 S HN 0.767 nan 8.310 nan 0.000 0.535 280 L N 0.001 121.274 121.223 0.084 0.000 2.350 280 L HA 0.497 4.821 4.340 -0.027 0.000 0.260 280 L C -0.891 176.098 176.870 0.200 0.000 1.015 280 L CA -1.023 53.929 54.840 0.187 0.000 0.821 280 L CB 1.743 43.859 42.059 0.096 0.000 1.370 280 L HN 0.590 nan 8.230 nan 0.000 0.416 281 L N 1.725 123.171 121.223 0.371 0.000 2.477 281 L HA 0.043 4.367 4.340 -0.027 0.000 0.272 281 L C 0.072 177.221 176.870 0.465 0.000 1.157 281 L CA 0.046 55.126 54.840 0.400 0.000 0.889 281 L CB 0.194 42.526 42.059 0.456 0.000 1.158 281 L HN 0.518 nan 8.230 nan 0.000 0.473 282 D N 3.356 123.938 120.400 0.303 0.000 2.498 282 D HA 0.007 4.631 4.640 -0.027 0.000 0.229 282 D C 0.812 177.196 176.300 0.139 0.000 1.188 282 D CA 0.128 54.285 54.000 0.262 0.000 1.028 282 D CB 0.204 41.007 40.800 0.005 0.000 1.087 282 D HN 0.273 nan 8.370 nan 0.000 0.510 283 F N 1.307 121.455 119.950 0.329 0.000 2.325 283 F HA 0.018 4.529 4.527 -0.026 0.000 0.299 283 F C 2.495 178.284 175.800 -0.018 0.000 1.090 283 F CA 0.513 58.568 58.000 0.091 0.000 1.392 283 F CB 0.031 39.037 39.000 0.010 0.000 1.053 283 F HN 0.281 nan 8.300 nan 0.000 0.521 284 R N -0.337 120.298 120.500 0.225 0.000 2.091 284 R HA -0.231 4.093 4.340 -0.027 0.000 0.238 284 R C 2.318 178.724 176.300 0.178 0.000 1.136 284 R CA 1.850 58.045 56.100 0.158 0.000 0.959 284 R CB -0.667 29.781 30.300 0.247 0.000 0.856 284 R HN 0.323 nan 8.270 nan 0.000 0.437 285 F N 0.749 120.729 119.950 0.051 0.000 2.084 285 F HA -0.116 4.394 4.527 -0.028 0.000 0.296 285 F C 2.167 177.926 175.800 -0.069 0.000 1.111 285 F CA 1.682 59.689 58.000 0.011 0.000 1.224 285 F CB -0.455 38.525 39.000 -0.034 0.000 0.991 285 F HN 0.099 nan 8.300 nan 0.000 0.471 286 A N 0.041 122.834 122.820 -0.045 0.000 1.908 286 A HA -0.210 4.094 4.320 -0.027 0.000 0.218 286 A C 2.133 179.657 177.584 -0.100 0.000 1.181 286 A CA 1.683 53.567 52.037 -0.256 0.000 0.627 286 A CB -0.761 17.685 19.000 -0.922 0.000 0.818 286 A HN 0.526 nan 8.150 nan 0.000 0.445 287 Q N -0.440 119.329 119.800 -0.052 0.000 2.046 287 Q HA -0.166 4.158 4.340 -0.027 0.000 0.200 287 Q C 2.100 178.079 176.000 -0.034 0.000 0.975 287 Q CA 1.865 57.664 55.803 -0.007 0.000 0.836 287 Q CB -0.420 28.320 28.738 0.003 0.000 0.896 287 Q HN 0.608 nan 8.270 nan 0.000 0.428 288 K N 1.055 121.417 120.400 -0.063 0.000 2.057 288 K HA -0.030 4.274 4.320 -0.027 0.000 0.207 288 K C 1.886 178.397 176.600 -0.148 0.000 1.049 288 K CA 1.402 57.629 56.287 -0.100 0.000 0.931 288 K CB -0.593 31.849 32.500 -0.097 0.000 0.714 288 K HN 0.137 nan 8.250 nan 0.000 0.440 289 A N 0.793 123.510 122.820 -0.172 0.000 1.940 289 A HA -0.184 4.120 4.320 -0.027 0.000 0.219 289 A C 2.146 179.808 177.584 0.129 0.000 1.176 289 A CA 1.797 53.792 52.037 -0.069 0.000 0.631 289 A CB -0.468 18.509 19.000 -0.039 0.000 0.814 289 A HN 0.357 nan 8.150 nan 0.000 0.446 290 R N -0.803 119.773 120.500 0.127 0.000 2.092 290 R HA -0.102 4.222 4.340 -0.027 0.000 0.231 290 R C 2.470 178.755 176.300 -0.026 0.000 1.119 290 R CA 1.418 57.585 56.100 0.113 0.000 0.970 290 R CB -0.315 30.023 30.300 0.063 0.000 0.864 290 R HN 0.682 nan 8.270 nan 0.000 0.440 291 Q N 0.017 119.782 119.800 -0.057 0.000 2.096 291 Q HA -0.154 4.170 4.340 -0.027 0.000 0.204 291 Q C 2.147 178.063 176.000 -0.141 0.000 0.982 291 Q CA 1.673 57.421 55.803 -0.091 0.000 0.850 291 Q CB 0.023 28.707 28.738 -0.089 0.000 0.901 291 Q HN 0.193 nan 8.270 nan 0.000 0.422 292 V N -0.559 119.218 119.914 -0.228 0.000 2.300 292 V HA -0.148 3.956 4.120 -0.027 0.000 0.241 292 V C 1.685 177.518 176.094 -0.436 0.000 1.034 292 V CA 1.547 63.595 62.300 -0.420 0.000 1.021 292 V CB -0.433 30.974 31.823 -0.694 0.000 0.662 292 V HN 0.263 nan 8.190 nan 0.000 0.458 293 F N -0.600 119.349 119.950 -0.003 0.000 2.615 293 F HA 0.118 4.629 4.527 -0.026 0.000 0.297 293 F C 2.439 178.345 175.800 0.177 0.000 1.124 293 F CA 0.935 59.009 58.000 0.123 0.000 1.451 293 F CB 0.150 39.296 39.000 0.242 0.000 1.103 293 F HN -0.038 nan 8.300 nan 0.000 0.569 294 R N -0.034 120.534 120.500 0.113 0.000 2.196 294 R HA 0.031 4.355 4.340 -0.027 0.000 0.186 294 R C 1.139 177.358 176.300 -0.135 0.000 1.163 294 R CA 0.595 56.576 56.100 -0.198 0.000 1.146 294 R CB -0.053 29.757 30.300 -0.818 0.000 1.113 294 R HN -0.021 nan 8.270 nan 0.000 0.513 295 D N 0.671 120.991 120.400 -0.133 0.000 2.333 295 D HA -0.044 4.580 4.640 -0.027 0.000 0.208 295 D C -0.013 176.246 176.300 -0.068 0.000 0.984 295 D CA 0.445 54.386 54.000 -0.098 0.000 0.873 295 D CB -0.117 40.627 40.800 -0.094 0.000 0.935 295 D HN 0.242 nan 8.370 nan 0.000 0.521 296 N N 0.455 119.112 118.700 -0.072 0.000 2.758 296 N HA -0.167 4.557 4.740 -0.027 0.000 0.248 296 N C 0.179 175.653 175.510 -0.060 0.000 1.076 296 N CA 1.143 54.153 53.050 -0.066 0.000 0.696 296 N CB -1.642 36.820 38.487 -0.041 0.000 0.979 296 N HN 0.261 nan 8.380 nan 0.000 0.550 297 T N -4.180 110.333 114.554 -0.067 0.000 3.092 297 T HA 0.346 4.680 4.350 -0.027 0.000 0.258 297 T C 0.097 174.762 174.700 -0.057 0.000 1.031 297 T CA -0.021 62.047 62.100 -0.053 0.000 0.925 297 T CB 0.778 69.618 68.868 -0.046 0.000 1.036 297 T HN 0.259 nan 8.240 nan 0.000 0.544 298 D N 0.823 121.177 120.400 -0.077 0.000 2.710 298 D HA 0.338 4.962 4.640 -0.027 0.000 0.276 298 D C -1.487 174.750 176.300 -0.105 0.000 1.267 298 D CA -0.454 53.501 54.000 -0.076 0.000 0.772 298 D CB 1.892 42.642 40.800 -0.083 0.000 1.299 298 D HN 0.281 nan 8.370 nan 0.000 0.421 299 N N -0.392 118.260 118.700 -0.079 0.000 3.201 299 N HA 0.269 4.993 4.740 -0.027 0.000 0.344 299 N C 0.804 176.234 175.510 -0.134 0.000 1.465 299 N CA -0.455 52.535 53.050 -0.100 0.000 0.731 299 N CB 0.183 38.660 38.487 -0.016 0.000 1.677 299 N HN 0.211 nan 8.380 nan 0.000 0.631 300 M N -0.770 118.726 119.600 -0.173 0.000 2.374 300 M HA -0.005 4.459 4.480 -0.027 0.000 0.264 300 M C 1.003 177.156 176.300 -0.247 0.000 1.067 300 M CA 1.247 56.397 55.300 -0.249 0.000 1.103 300 M CB -1.300 31.140 32.600 -0.267 0.000 1.402 300 M HN 0.523 nan 8.290 nan 0.000 0.444 301 Y N 0.010 120.261 120.300 -0.081 0.000 2.352 301 Y HA -0.043 4.491 4.550 -0.026 0.000 0.292 301 Y C 2.545 178.408 175.900 -0.060 0.000 1.136 301 Y CA 1.190 59.253 58.100 -0.062 0.000 1.227 301 Y CB -0.790 37.633 38.460 -0.061 0.000 0.991 301 Y HN 0.302 nan 8.280 nan 0.000 0.545 302 G N -0.524 108.297 108.800 0.035 0.000 2.396 302 G HA2 -0.199 3.745 3.960 -0.027 0.000 0.214 302 G HA3 -0.199 3.745 3.960 -0.027 0.000 0.214 302 G C 1.553 176.421 174.900 -0.054 0.000 1.166 302 G CA 0.580 45.672 45.100 -0.013 0.000 0.793 302 G HN 0.294 nan 8.290 nan 0.000 0.533 303 L N 0.978 122.129 121.223 -0.121 0.000 2.046 303 L HA 0.033 4.357 4.340 -0.027 0.000 0.208 303 L C 2.768 179.611 176.870 -0.045 0.000 1.077 303 L CA 2.417 57.173 54.840 -0.140 0.000 0.747 303 L CB -0.398 41.495 42.059 -0.277 0.000 0.896 303 L HN 0.297 nan 8.230 nan 0.000 0.432 304 K N -0.571 119.807 120.400 -0.036 0.000 2.032 304 K HA -0.212 4.093 4.320 -0.027 0.000 0.209 304 K C 1.912 178.537 176.600 0.041 0.000 1.048 304 K CA 1.630 57.924 56.287 0.012 0.000 0.927 304 K CB -0.312 32.184 32.500 -0.007 0.000 0.712 304 K HN 0.380 nan 8.250 nan 0.000 0.441 305 A N 1.526 124.369 122.820 0.039 0.000 2.015 305 A HA -0.128 4.176 4.320 -0.027 0.000 0.219 305 A C 2.130 179.743 177.584 0.049 0.000 1.163 305 A CA 1.354 53.419 52.037 0.046 0.000 0.646 305 A CB -0.505 18.519 19.000 0.041 0.000 0.806 305 A HN 0.511 nan 8.150 nan 0.000 0.448 306 M N -0.101 119.527 119.600 0.046 0.000 2.099 306 M HA -0.042 4.422 4.480 -0.027 0.000 0.262 306 M C 1.961 178.335 176.300 0.123 0.000 1.067 306 M CA 1.677 57.022 55.300 0.075 0.000 1.124 306 M CB -0.885 31.746 32.600 0.051 0.000 1.353 306 M HN 0.408 nan 8.290 nan 0.000 0.410 307 L N 0.177 121.473 121.223 0.121 0.000 2.012 307 L HA -0.245 4.079 4.340 -0.027 0.000 0.210 307 L C 2.344 179.287 176.870 0.123 0.000 1.073 307 L CA 1.660 56.587 54.840 0.144 0.000 0.748 307 L CB -0.733 41.393 42.059 0.111 0.000 0.891 307 L HN 0.363 nan 8.230 nan 0.000 0.431 308 E N -0.219 120.039 120.200 0.096 0.000 2.047 308 E HA -0.153 4.181 4.350 -0.027 0.000 0.191 308 E C 2.224 178.866 176.600 0.069 0.000 0.987 308 E CA 1.019 57.470 56.400 0.085 0.000 0.799 308 E CB -0.313 29.432 29.700 0.075 0.000 0.752 308 E HN 0.538 nan 8.360 nan 0.000 0.449 309 G N 0.884 109.719 108.800 0.058 0.000 2.408 309 G HA2 -0.272 3.672 3.960 -0.027 0.000 0.217 309 G HA3 -0.272 3.672 3.960 -0.027 0.000 0.217 309 G C 1.700 176.615 174.900 0.024 0.000 1.150 309 G CA 1.095 46.209 45.100 0.024 0.000 0.776 309 G HN 0.353 nan 8.290 nan 0.000 0.542 310 S N 0.143 115.911 115.700 0.113 0.000 2.453 310 S HA 0.022 4.476 4.470 -0.027 0.000 0.231 310 S C 1.867 176.624 174.600 0.261 0.000 1.005 310 S CA 1.200 59.534 58.200 0.223 0.000 0.949 310 S CB 0.003 63.479 63.200 0.459 0.000 0.774 310 S HN 0.540 nan 8.310 nan 0.000 0.510 311 E N 0.811 121.110 120.200 0.164 0.000 2.106 311 E HA -0.079 4.255 4.350 -0.027 0.000 0.192 311 E C 1.738 178.391 176.600 0.088 0.000 0.984 311 E CA 1.099 57.577 56.400 0.131 0.000 0.806 311 E CB -0.030 29.728 29.700 0.097 0.000 0.750 311 E HN 0.417 nan 8.360 nan 0.000 0.458 312 V N 1.167 121.106 119.914 0.041 0.000 2.379 312 V HA -0.172 3.932 4.120 -0.027 0.000 0.243 312 V C 1.609 177.673 176.094 -0.050 0.000 1.035 312 V CA 1.670 63.968 62.300 -0.005 0.000 1.035 312 V CB -0.288 31.522 31.823 -0.022 0.000 0.673 312 V HN 0.212 nan 8.190 nan 0.000 0.457 313 D N -1.030 119.287 120.400 -0.138 0.000 2.144 313 D HA -0.108 4.516 4.640 -0.027 0.000 0.199 313 D C 0.471 176.615 176.300 -0.260 0.000 0.984 313 D CA 1.112 54.904 54.000 -0.346 0.000 0.834 313 D CB -0.214 40.150 40.800 -0.727 0.000 0.955 313 D HN 0.443 nan 8.370 nan 0.000 0.465 314 Y N 0.227 120.516 120.300 -0.019 0.000 2.404 314 Y HA 0.355 4.889 4.550 -0.027 0.000 0.344 314 Y C 1.290 177.189 175.900 -0.002 0.000 0.995 314 Y CA -0.682 57.446 58.100 0.046 0.000 1.201 314 Y CB 1.234 39.740 38.460 0.077 0.000 1.151 314 Y HN -0.151 nan 8.280 nan 0.000 0.517 315 A N 3.045 125.944 122.820 0.131 0.000 1.978 315 A HA -0.170 4.134 4.320 -0.027 0.000 0.220 315 A C 0.758 178.355 177.584 0.021 0.000 1.170 315 A CA 1.255 53.317 52.037 0.042 0.000 0.636 315 A CB -0.211 18.799 19.000 0.017 0.000 0.810 315 A HN 0.780 nan 8.150 nan 0.000 0.448 316 Q N -1.285 118.562 119.800 0.078 0.000 2.907 316 Q HA 0.392 4.716 4.340 -0.027 0.000 0.262 316 Q C 0.303 176.337 176.000 0.056 0.000 0.997 316 Q CA -0.135 55.709 55.803 0.069 0.000 0.797 316 Q CB 1.319 30.139 28.738 0.136 0.000 1.228 316 Q HN 0.103 nan 8.270 nan 0.000 0.466 317 V N 1.512 121.453 119.914 0.045 0.000 2.867 317 V HA -0.193 3.911 4.120 -0.027 0.000 0.260 317 V C 0.896 176.939 176.094 -0.084 0.000 1.099 317 V CA 1.673 63.940 62.300 -0.055 0.000 1.122 317 V CB 0.052 31.899 31.823 0.040 0.000 0.708 317 V HN 0.689 nan 8.190 nan 0.000 0.490 318 N N 0.307 119.016 118.700 0.015 0.000 2.494 318 N HA -0.044 4.681 4.740 -0.027 0.000 0.182 318 N C 1.050 176.547 175.510 -0.021 0.000 1.076 318 N CA 0.930 53.986 53.050 0.009 0.000 0.908 318 N CB -0.066 38.493 38.487 0.121 0.000 0.967 318 N HN 0.524 nan 8.380 nan 0.000 0.449 319 D N 0.141 120.549 120.400 0.013 0.000 2.349 319 D HA 0.033 4.657 4.640 -0.027 0.000 0.214 319 D C 0.092 176.412 176.300 0.035 0.000 1.063 319 D CA 0.240 54.296 54.000 0.094 0.000 0.847 319 D CB 0.386 41.316 40.800 0.218 0.000 0.933 319 D HN 0.116 nan 8.370 nan 0.000 0.513 320 Q N 0.642 120.346 119.800 -0.161 0.000 2.293 320 Q HA 0.233 4.557 4.340 -0.027 0.000 0.251 320 Q C -0.014 175.847 176.000 -0.231 0.000 0.930 320 Q CA -0.302 55.347 55.803 -0.256 0.000 0.893 320 Q CB 2.025 30.434 28.738 -0.549 0.000 1.215 320 Q HN -0.111 nan 8.270 nan 0.000 0.425 321 V N 3.138 122.932 119.914 -0.200 0.000 2.385 321 V HA 0.269 4.373 4.120 -0.027 0.000 0.269 321 V C 0.558 176.608 176.094 -0.074 0.000 1.043 321 V CA -0.430 61.746 62.300 -0.206 0.000 0.906 321 V CB 0.863 32.426 31.823 -0.434 0.000 0.995 321 V HN 0.894 nan 8.190 nan 0.000 0.467 322 T N 2.663 117.109 114.554 -0.181 0.000 2.944 322 T HA 0.911 5.245 4.350 -0.027 0.000 0.284 322 T C -0.661 174.082 174.700 0.070 0.000 1.010 322 T CA -0.570 61.332 62.100 -0.331 0.000 1.025 322 T CB 1.853 70.122 68.868 -0.999 0.000 1.079 322 T HN 0.744 nan 8.240 nan 0.000 0.516 323 F N -1.270 118.707 119.950 0.046 0.000 2.799 323 F HA 0.505 5.014 4.527 -0.030 0.000 0.316 323 F C -0.139 175.802 175.800 0.234 0.000 1.155 323 F CA -1.362 56.713 58.000 0.124 0.000 0.916 323 F CB 0.645 39.698 39.000 0.089 0.000 1.294 323 F HN 0.573 nan 8.300 nan 0.000 0.447 324 I N -1.600 119.165 120.570 0.326 0.000 4.181 324 I HA 0.463 4.617 4.170 -0.027 0.000 0.331 324 I C -0.863 175.528 176.117 0.455 0.000 1.312 324 I CA 0.077 61.553 61.300 0.293 0.000 1.146 324 I CB 0.541 38.619 38.000 0.130 0.000 1.074 324 I HN 0.630 nan 8.210 nan 0.000 0.402 325 D N 0.653 121.367 120.400 0.525 0.000 2.710 325 D HA 0.396 5.020 4.640 -0.027 0.000 0.276 325 D C -1.104 175.282 176.300 0.143 0.000 1.267 325 D CA -0.638 53.598 54.000 0.394 0.000 0.772 325 D CB 0.809 41.808 40.800 0.332 0.000 1.299 325 D HN 0.262 nan 8.370 nan 0.000 0.421 326 N N -2.500 116.051 118.700 -0.248 0.000 3.339 326 N HA 0.104 4.828 4.740 -0.027 0.000 0.275 326 N C 0.873 175.814 175.510 -0.949 0.000 1.514 326 N CA -0.336 52.215 53.050 -0.832 0.000 0.879 326 N CB -0.147 38.005 38.487 -0.557 0.000 1.557 326 N HN 0.567 nan 8.380 nan 0.000 0.524 327 H N -1.579 116.931 119.070 -0.933 0.000 2.492 327 H HA -0.018 4.521 4.556 -0.028 0.000 0.296 327 H C -0.655 174.624 175.328 -0.081 0.000 1.095 327 H CA 1.469 57.280 56.048 -0.396 0.000 1.281 327 H CB -0.259 29.460 29.762 -0.072 0.000 1.374 327 H HN 0.538 nan 8.280 nan 0.000 0.545 328 D N 0.281 120.384 120.400 -0.496 0.000 2.424 328 D HA 0.286 4.910 4.640 -0.027 0.000 0.220 328 D C 0.107 176.451 176.300 0.074 0.000 1.150 328 D CA 0.050 53.955 54.000 -0.159 0.000 0.831 328 D CB 0.383 41.143 40.800 -0.066 0.000 0.981 328 D HN 0.373 nan 8.370 nan 0.000 0.500 329 M N 0.093 119.720 119.600 0.044 0.000 2.593 329 M HA 0.229 4.693 4.480 -0.027 0.000 0.290 329 M C -0.362 175.992 176.300 0.089 0.000 1.244 329 M CA -0.782 54.602 55.300 0.140 0.000 0.857 329 M CB 3.009 35.742 32.600 0.222 0.000 1.738 329 M HN -0.275 nan 8.290 nan 0.000 0.461 330 E N 2.060 122.317 120.200 0.096 0.000 2.413 330 E HA 0.088 4.422 4.350 -0.027 0.000 0.263 330 E C -0.489 176.182 176.600 0.118 0.000 1.015 330 E CA -0.092 56.355 56.400 0.079 0.000 0.916 330 E CB 0.510 30.239 29.700 0.048 0.000 0.947 330 E HN 0.312 nan 8.360 nan 0.000 0.440 331 R N 1.884 122.464 120.500 0.132 0.000 2.638 331 R HA -0.087 4.237 4.340 -0.027 0.000 0.268 331 R C 0.908 177.343 176.300 0.224 0.000 1.006 331 R CA 0.294 56.513 56.100 0.199 0.000 1.088 331 R CB 0.041 30.439 30.300 0.163 0.000 0.950 331 R HN 0.642 nan 8.270 nan 0.000 0.419 332 F N 2.305 122.346 119.950 0.152 0.000 2.084 332 F HA -0.154 4.350 4.527 -0.039 0.000 0.296 332 F C 1.557 177.456 175.800 0.165 0.000 1.111 332 F CA 1.317 59.409 58.000 0.153 0.000 1.224 332 F CB -0.072 39.029 39.000 0.168 0.000 0.991 332 F HN 0.499 nan 8.300 nan 0.000 0.471 333 H N 1.404 120.717 119.070 0.406 0.000 2.929 333 H HA 0.121 4.642 4.556 -0.059 0.000 0.317 333 H C -0.400 175.019 175.328 0.153 0.000 1.031 333 H CA 0.279 56.505 56.048 0.297 0.000 1.466 333 H CB 0.586 30.533 29.762 0.308 0.000 1.482 333 H HN 0.191 nan 8.280 nan 0.000 0.561 334 T N 1.976 116.285 114.554 -0.408 0.000 2.934 334 T HA 0.216 4.550 4.350 -0.027 0.000 0.283 334 T C 0.201 174.616 174.700 -0.476 0.000 1.005 334 T CA -1.118 60.792 62.100 -0.317 0.000 1.041 334 T CB 1.151 69.909 68.868 -0.184 0.000 1.042 334 T HN 0.514 nan 8.240 nan 0.000 0.505 335 S N 2.958 118.533 115.700 -0.207 0.000 2.546 335 S HA 0.053 4.507 4.470 -0.027 0.000 0.290 335 S C 0.895 175.433 174.600 -0.103 0.000 1.262 335 S CA -0.441 57.692 58.200 -0.112 0.000 1.083 335 S CB -0.621 62.551 63.200 -0.046 0.000 0.859 335 S HN 0.871 nan 8.310 nan 0.000 0.495 336 N N 0.466 119.136 118.700 -0.049 0.000 2.708 336 N HA -0.173 4.551 4.740 -0.027 0.000 0.251 336 N C 0.262 175.761 175.510 -0.018 0.000 1.017 336 N CA 0.732 53.781 53.050 -0.001 0.000 0.742 336 N CB -1.715 36.774 38.487 0.004 0.000 0.943 336 N HN 0.723 nan 8.380 nan 0.000 0.539 337 G N -0.398 108.355 108.800 -0.077 0.000 2.511 337 G HA2 0.312 4.256 3.960 -0.027 0.000 0.316 337 G HA3 0.312 4.256 3.960 -0.027 0.000 0.316 337 G C -0.534 174.451 174.900 0.143 0.000 1.210 337 G CA -0.333 44.749 45.100 -0.030 0.000 0.969 337 G HN 0.156 nan 8.290 nan 0.000 0.492 338 D N -0.634 119.857 120.400 0.152 0.000 2.346 338 D HA 0.132 4.756 4.640 -0.027 0.000 0.260 338 D C 1.584 178.039 176.300 0.258 0.000 1.252 338 D CA -0.161 53.943 54.000 0.173 0.000 0.895 338 D CB 0.957 41.835 40.800 0.130 0.000 1.097 338 D HN 0.299 nan 8.370 nan 0.000 0.489 339 R N 2.341 122.947 120.500 0.176 0.000 2.152 339 R HA -0.122 4.202 4.340 -0.027 0.000 0.232 339 R C 1.778 178.189 176.300 0.186 0.000 1.117 339 R CA 0.787 56.955 56.100 0.112 0.000 0.981 339 R CB 0.081 30.249 30.300 -0.220 0.000 0.870 339 R HN 0.198 nan 8.270 nan 0.000 0.451 340 R N 1.446 122.030 120.500 0.141 0.000 2.189 340 R HA -0.061 4.263 4.340 -0.027 0.000 0.223 340 R C 1.284 177.672 176.300 0.147 0.000 1.092 340 R CA 1.532 57.706 56.100 0.123 0.000 0.989 340 R CB -0.034 30.323 30.300 0.095 0.000 0.876 340 R HN 0.096 nan 8.270 nan 0.000 0.457 341 K N -0.365 120.173 120.400 0.230 0.000 2.097 341 K HA -0.122 4.182 4.320 -0.027 0.000 0.205 341 K C 1.789 178.544 176.600 0.258 0.000 1.050 341 K CA 1.355 57.830 56.287 0.314 0.000 0.938 341 K CB -0.237 32.525 32.500 0.436 0.000 0.718 341 K HN 0.123 nan 8.250 nan 0.000 0.442 342 L N 1.808 123.178 121.223 0.245 0.000 2.072 342 L HA -0.118 4.206 4.340 -0.027 0.000 0.205 342 L C 1.754 178.543 176.870 -0.135 0.000 1.079 342 L CA 1.754 56.575 54.840 -0.031 0.000 0.752 342 L CB -0.224 41.932 42.059 0.162 0.000 0.906 342 L HN 0.096 nan 8.230 nan 0.000 0.436 343 E N -0.741 119.457 120.200 -0.003 0.000 2.051 343 E HA -0.308 4.026 4.350 -0.027 0.000 0.192 343 E C 2.131 178.672 176.600 -0.099 0.000 0.991 343 E CA 1.540 57.923 56.400 -0.028 0.000 0.799 343 E CB -0.220 29.510 29.700 0.050 0.000 0.748 343 E HN 0.639 nan 8.360 nan 0.000 0.449 344 Q N 0.454 120.185 119.800 -0.115 0.000 2.050 344 Q HA -0.167 4.157 4.340 -0.027 0.000 0.202 344 Q C 2.144 177.878 176.000 -0.442 0.000 0.980 344 Q CA 1.492 57.163 55.803 -0.220 0.000 0.840 344 Q CB -0.136 28.511 28.738 -0.153 0.000 0.898 344 Q HN 0.256 nan 8.270 nan 0.000 0.424 345 A N 0.491 122.983 122.820 -0.546 0.000 1.972 345 A HA -0.129 4.175 4.320 -0.027 0.000 0.219 345 A C 2.007 179.439 177.584 -0.254 0.000 1.169 345 A CA 0.973 52.671 52.037 -0.566 0.000 0.635 345 A CB -0.563 18.068 19.000 -0.614 0.000 0.810 345 A HN 0.447 nan 8.150 nan 0.000 0.446 346 L N -0.852 120.230 121.223 -0.235 0.000 2.005 346 L HA -0.191 4.133 4.340 -0.027 0.000 0.207 346 L C 3.155 179.980 176.870 -0.075 0.000 1.072 346 L CA 1.077 55.839 54.840 -0.129 0.000 0.744 346 L CB -0.642 41.340 42.059 -0.128 0.000 0.895 346 L HN 0.428 nan 8.230 nan 0.000 0.433 347 A N 0.100 122.871 122.820 -0.083 0.000 1.903 347 A HA -0.327 3.977 4.320 -0.027 0.000 0.219 347 A C 2.195 179.799 177.584 0.034 0.000 1.191 347 A CA 2.152 54.161 52.037 -0.046 0.000 0.638 347 A CB -1.071 17.889 19.000 -0.066 0.000 0.823 347 A HN 0.430 nan 8.150 nan 0.000 0.451 348 F N 1.421 121.310 119.950 -0.101 0.000 2.095 348 F HA -0.184 4.326 4.527 -0.029 0.000 0.298 348 F C 2.468 178.352 175.800 0.140 0.000 1.104 348 F CA 2.419 60.443 58.000 0.040 0.000 1.232 348 F CB -0.867 38.059 39.000 -0.122 0.000 0.987 348 F HN 0.223 nan 8.300 nan 0.000 0.475 349 T N 1.427 115.972 114.554 -0.014 0.000 2.777 349 T HA -0.113 4.221 4.350 -0.027 0.000 0.266 349 T C 2.184 176.811 174.700 -0.122 0.000 1.040 349 T CA 1.527 63.603 62.100 -0.041 0.000 1.141 349 T CB -0.530 68.396 68.868 0.097 0.000 0.868 349 T HN 0.249 nan 8.240 nan 0.000 0.444 350 L N 1.466 122.643 121.223 -0.076 0.000 2.191 350 L HA -0.064 4.260 4.340 -0.027 0.000 0.212 350 L C 2.496 179.311 176.870 -0.092 0.000 1.103 350 L CA 1.348 56.137 54.840 -0.085 0.000 0.769 350 L CB -0.804 41.213 42.059 -0.070 0.000 0.908 350 L HN 0.435 nan 8.230 nan 0.000 0.438 351 T N -5.550 108.967 114.554 -0.062 0.000 3.134 351 T HA 0.221 4.555 4.350 -0.027 0.000 0.260 351 T C 0.665 175.369 174.700 0.007 0.000 1.027 351 T CA -0.344 61.752 62.100 -0.007 0.000 0.913 351 T CB 0.364 69.267 68.868 0.058 0.000 1.046 351 T HN -0.015 nan 8.240 nan 0.000 0.553 352 S N 1.992 117.596 115.700 -0.160 0.000 2.758 352 S HA 0.661 5.115 4.470 -0.027 0.000 0.292 352 S C 0.296 174.764 174.600 -0.220 0.000 1.131 352 S CA -1.083 56.975 58.200 -0.237 0.000 0.997 352 S CB 0.983 63.922 63.200 -0.435 0.000 1.111 352 S HN 0.616 nan 8.310 nan 0.000 0.552 353 R N 0.541 120.921 120.500 -0.199 0.000 2.637 353 R HA 0.672 4.996 4.340 -0.027 0.000 0.269 353 R C 0.605 176.742 176.300 -0.271 0.000 1.089 353 R CA 0.371 56.367 56.100 -0.173 0.000 1.177 353 R CB -1.250 29.000 30.300 -0.084 0.000 1.091 353 R HN 0.961 nan 8.270 nan 0.000 0.540 354 G N -0.375 108.291 108.800 -0.224 0.000 2.451 354 G HA2 -0.153 3.791 3.960 -0.027 0.000 0.208 354 G HA3 -0.153 3.791 3.960 -0.027 0.000 0.208 354 G C -1.500 173.254 174.900 -0.242 0.000 1.248 354 G CA -0.323 44.624 45.100 -0.254 0.000 0.989 354 G HN 0.701 nan 8.290 nan 0.000 0.559 355 V N 2.910 122.680 119.914 -0.241 0.000 2.357 355 V HA 0.535 4.639 4.120 -0.027 0.000 0.281 355 V C -1.959 174.037 176.094 -0.162 0.000 1.015 355 V CA -0.841 61.339 62.300 -0.199 0.000 0.827 355 V CB 1.784 33.479 31.823 -0.213 0.000 1.018 355 V HN 0.707 nan 8.190 nan 0.000 0.432 356 P HA 0.401 nan 4.420 nan 0.000 0.276 356 P C -0.706 176.624 177.300 0.050 0.000 1.230 356 P CA -0.034 63.024 63.100 -0.071 0.000 0.776 356 P CB 1.691 33.341 31.700 -0.084 0.000 0.888 357 A N 4.609 127.515 122.820 0.144 0.000 2.318 357 A HA 0.652 4.956 4.320 -0.027 0.000 0.317 357 A C -0.365 177.366 177.584 0.244 0.000 1.159 357 A CA -0.837 51.356 52.037 0.261 0.000 0.799 357 A CB 0.484 19.729 19.000 0.408 0.000 1.194 357 A HN 0.473 nan 8.150 nan 0.000 0.479 358 I N 2.510 123.202 120.570 0.204 0.000 2.354 358 I HA 0.208 4.362 4.170 -0.027 0.000 0.292 358 I C -0.618 175.533 176.117 0.056 0.000 0.989 358 I CA -0.626 60.761 61.300 0.144 0.000 1.188 358 I CB 1.227 39.319 38.000 0.152 0.000 1.342 358 I HN 0.700 nan 8.210 nan 0.000 0.457 359 Y N 8.241 128.485 120.300 -0.094 0.000 2.425 359 Y HA 0.096 4.631 4.550 -0.025 0.000 0.331 359 Y C 0.002 175.685 175.900 -0.363 0.000 1.157 359 Y CA -1.055 56.928 58.100 -0.195 0.000 1.372 359 Y CB 0.218 38.613 38.460 -0.108 0.000 1.253 359 Y HN 0.459 nan 8.280 nan 0.000 0.536 360 Y N 3.038 122.869 120.300 -0.781 0.000 2.683 360 Y HA 0.349 4.888 4.550 -0.019 0.000 0.340 360 Y C 1.165 176.859 175.900 -0.344 0.000 1.245 360 Y CA -0.672 56.982 58.100 -0.743 0.000 1.485 360 Y CB -0.001 38.170 38.460 -0.482 0.000 1.328 360 Y HN 0.905 nan 8.280 nan 0.000 0.603 361 G N 1.318 110.076 108.800 -0.071 0.000 2.205 361 G HA2 -0.383 3.561 3.960 -0.027 0.000 0.261 361 G HA3 -0.383 3.561 3.960 -0.027 0.000 0.261 361 G C 1.161 175.965 174.900 -0.160 0.000 0.980 361 G CA 0.617 45.630 45.100 -0.145 0.000 0.632 361 G HN 0.782 nan 8.290 nan 0.000 0.533 362 S N 1.123 116.732 115.700 -0.152 0.000 2.370 362 S HA -0.134 4.320 4.470 -0.027 0.000 0.226 362 S C 2.143 176.611 174.600 -0.220 0.000 1.033 362 S CA 1.841 59.968 58.200 -0.121 0.000 1.011 362 S CB -0.252 62.913 63.200 -0.059 0.000 0.852 362 S HN 0.879 nan 8.310 nan 0.000 0.457 363 E N 1.121 121.254 120.200 -0.111 0.000 2.401 363 E HA -0.153 4.181 4.350 -0.027 0.000 0.199 363 E C 0.862 177.338 176.600 -0.206 0.000 1.023 363 E CA 0.876 57.182 56.400 -0.157 0.000 0.859 363 E CB -0.282 29.470 29.700 0.087 0.000 0.780 363 E HN 0.433 nan 8.360 nan 0.000 0.523 364 Q N -0.217 119.514 119.800 -0.115 0.000 2.219 364 Q HA 0.078 4.402 4.340 -0.027 0.000 0.209 364 Q C -0.508 175.549 176.000 0.095 0.000 0.854 364 Q CA -0.413 55.395 55.803 0.008 0.000 0.960 364 Q CB -0.213 28.547 28.738 0.036 0.000 1.116 364 Q HN 0.347 nan 8.270 nan 0.000 0.500 365 Y N -0.870 119.418 120.300 -0.019 0.000 3.234 365 Y HA -0.264 4.315 4.550 0.049 0.000 0.207 365 Y C 0.259 176.196 175.900 0.062 0.000 1.316 365 Y CA 0.114 58.175 58.100 -0.065 0.000 1.309 365 Y CB -2.441 35.874 38.460 -0.242 0.000 1.408 365 Y HN 0.213 nan 8.280 nan 0.000 0.544 366 M N 0.616 120.275 119.600 0.099 0.000 2.269 366 M HA 0.120 4.584 4.480 -0.027 0.000 0.350 366 M C 0.659 177.049 176.300 0.149 0.000 1.429 366 M CA 0.825 56.167 55.300 0.071 0.000 1.063 366 M CB 0.441 32.988 32.600 -0.088 0.000 1.841 366 M HN 0.302 nan 8.290 nan 0.000 0.455 367 S N 1.544 117.329 115.700 0.142 0.000 2.654 367 S HA 0.910 5.365 4.470 -0.027 0.000 0.283 367 S C 0.118 174.753 174.600 0.059 0.000 1.180 367 S CA -0.724 57.544 58.200 0.113 0.000 1.021 367 S CB 1.923 65.169 63.200 0.077 0.000 1.018 367 S HN 0.935 nan 8.310 nan 0.000 0.532 368 G N -0.381 108.446 108.800 0.045 0.000 2.378 368 G HA2 0.481 4.425 3.960 -0.027 0.000 0.302 368 G HA3 0.481 4.425 3.960 -0.027 0.000 0.302 368 G C -0.378 174.543 174.900 0.035 0.000 1.669 368 G CA -0.384 44.736 45.100 0.034 0.000 0.920 368 G HN 0.882 nan 8.290 nan 0.000 0.697 369 G N -0.005 108.808 108.800 0.021 0.000 2.494 369 G HA2 0.487 4.431 3.960 -0.027 0.000 0.270 369 G HA3 0.487 4.431 3.960 -0.027 0.000 0.270 369 G C 0.367 175.281 174.900 0.024 0.000 1.423 369 G CA -0.529 44.581 45.100 0.017 0.000 1.055 369 G HN 0.812 nan 8.290 nan 0.000 0.536 370 N N -0.309 118.399 118.700 0.013 0.000 2.288 370 N HA 0.200 4.924 4.740 -0.027 0.000 0.237 370 N C -0.086 175.428 175.510 0.007 0.000 1.311 370 N CA -0.200 52.854 53.050 0.007 0.000 0.909 370 N CB 0.370 38.849 38.487 -0.014 0.000 1.167 370 N HN 0.532 nan 8.380 nan 0.000 0.476 371 D N 0.421 120.825 120.400 0.006 0.000 2.877 371 D HA -0.094 4.531 4.640 -0.027 0.000 0.220 371 D C -1.471 174.845 176.300 0.026 0.000 1.089 371 D CA -0.624 53.393 54.000 0.028 0.000 0.811 371 D CB 0.541 41.350 40.800 0.017 0.000 1.162 371 D HN 0.364 nan 8.370 nan 0.000 0.513 372 P HA 0.031 nan 4.420 nan 0.000 0.255 372 P C 0.344 177.660 177.300 0.027 0.000 1.248 372 P CA -0.001 63.138 63.100 0.065 0.000 0.807 372 P CB 0.479 32.213 31.700 0.056 0.000 1.150 373 D N 1.597 122.007 120.400 0.017 0.000 2.265 373 D HA -0.116 4.508 4.640 -0.027 0.000 0.208 373 D C 1.155 177.468 176.300 0.022 0.000 0.977 373 D CA 0.989 54.996 54.000 0.011 0.000 0.871 373 D CB -0.198 40.608 40.800 0.009 0.000 0.925 373 D HN 0.387 nan 8.370 nan 0.000 0.485 374 N N 0.188 118.912 118.700 0.041 0.000 2.398 374 N HA -0.063 4.661 4.740 -0.027 0.000 0.188 374 N C 0.360 175.913 175.510 0.072 0.000 1.122 374 N CA 0.104 53.202 53.050 0.080 0.000 0.866 374 N CB -0.139 38.418 38.487 0.116 0.000 0.970 374 N HN 0.056 nan 8.380 nan 0.000 0.462 375 R N 0.144 120.661 120.500 0.029 0.000 2.865 375 R HA 0.463 4.787 4.340 -0.027 0.000 0.370 375 R C -0.265 176.079 176.300 0.074 0.000 1.168 375 R CA -0.357 55.766 56.100 0.038 0.000 1.058 375 R CB 0.765 31.054 30.300 -0.018 0.000 1.419 375 R HN 0.130 nan 8.270 nan 0.000 0.580 376 A N 1.389 124.229 122.820 0.034 0.000 2.366 376 A HA 0.202 4.506 4.320 -0.027 0.000 0.249 376 A C 0.252 177.906 177.584 0.116 0.000 1.084 376 A CA -0.411 51.645 52.037 0.032 0.000 0.794 376 A CB 0.293 19.291 19.000 -0.002 0.000 1.034 376 A HN 0.525 nan 8.150 nan 0.000 0.491 377 R N 0.919 121.467 120.500 0.081 0.000 2.623 377 R HA 0.247 4.571 4.340 -0.027 0.000 0.271 377 R C -0.057 176.309 176.300 0.109 0.000 1.043 377 R CA -0.191 55.977 56.100 0.114 0.000 1.083 377 R CB -0.015 30.310 30.300 0.041 0.000 0.974 377 R HN 0.752 nan 8.270 nan 0.000 0.436 378 L N 4.842 126.159 121.223 0.157 0.000 2.397 378 L HA 0.402 4.726 4.340 -0.027 0.000 0.271 378 L C -1.824 174.919 176.870 -0.211 0.000 1.148 378 L CA -1.306 53.533 54.840 -0.001 0.000 0.825 378 L CB 1.318 43.433 42.059 0.094 0.000 1.117 378 L HN 0.639 nan 8.230 nan 0.000 0.456 379 P HA 0.081 nan 4.420 nan 0.000 0.245 379 P C 0.096 177.266 177.300 -0.216 0.000 1.203 379 P CA 0.200 63.206 63.100 -0.158 0.000 0.792 379 P CB 0.641 32.297 31.700 -0.073 0.000 0.997 380 S N -1.100 114.386 115.700 -0.357 0.000 2.547 380 S HA 0.557 5.011 4.470 -0.027 0.000 0.270 380 S C -1.557 172.728 174.600 -0.525 0.000 1.150 380 S CA -0.494 57.533 58.200 -0.289 0.000 0.850 380 S CB 0.404 63.548 63.200 -0.093 0.000 1.118 380 S HN -0.175 nan 8.310 nan 0.000 0.461 381 F N 2.195 122.044 119.950 -0.167 0.000 2.881 381 F HA 0.390 4.910 4.527 -0.012 0.000 0.343 381 F C 0.941 176.727 175.800 -0.024 0.000 1.233 381 F CA -0.381 57.398 58.000 -0.368 0.000 1.262 381 F CB 0.870 39.502 39.000 -0.613 0.000 0.980 381 F HN 0.471 nan 8.300 nan 0.000 0.506 382 S N 0.357 116.145 115.700 0.145 0.000 2.549 382 S HA 0.136 4.590 4.470 -0.027 0.000 0.279 382 S C 1.315 175.910 174.600 -0.008 0.000 1.321 382 S CA 0.186 58.433 58.200 0.079 0.000 1.054 382 S CB 0.580 63.808 63.200 0.047 0.000 0.899 382 S HN 0.473 nan 8.310 nan 0.000 0.497 383 T N 0.329 114.737 114.554 -0.243 0.000 3.105 383 T HA 0.122 4.456 4.350 -0.027 0.000 0.253 383 T C 1.032 175.376 174.700 -0.593 0.000 1.047 383 T CA 0.339 61.897 62.100 -0.905 0.000 0.944 383 T CB -0.388 68.027 68.868 -0.756 0.000 1.016 383 T HN 0.692 nan 8.240 nan 0.000 0.544 384 T N -0.088 114.341 114.554 -0.208 0.000 3.174 384 T HA 0.226 4.560 4.350 -0.027 0.000 0.269 384 T C 0.785 175.507 174.700 0.037 0.000 1.017 384 T CA -0.196 61.864 62.100 -0.066 0.000 0.899 384 T CB -0.466 68.379 68.868 -0.037 0.000 1.077 384 T HN 0.506 nan 8.240 nan 0.000 0.552 385 T N -0.171 114.440 114.554 0.095 0.000 2.898 385 T HA 0.230 4.564 4.350 -0.027 0.000 0.301 385 T C 1.667 176.489 174.700 0.205 0.000 1.049 385 T CA 0.289 62.514 62.100 0.209 0.000 1.095 385 T CB 1.403 70.448 68.868 0.294 0.000 0.976 385 T HN 0.295 nan 8.240 nan 0.000 0.539 386 T N -0.073 114.612 114.554 0.218 0.000 2.951 386 T HA 0.017 4.351 4.350 -0.027 0.000 0.268 386 T C 2.293 177.078 174.700 0.141 0.000 1.073 386 T CA 0.918 63.111 62.100 0.155 0.000 1.134 386 T CB -0.842 68.098 68.868 0.120 0.000 0.884 386 T HN 0.830 nan 8.240 nan 0.000 0.479 387 A N 0.248 123.158 122.820 0.150 0.000 1.940 387 A HA -0.061 4.243 4.320 -0.027 0.000 0.219 387 A C 2.146 179.734 177.584 0.008 0.000 1.176 387 A CA 1.734 53.758 52.037 -0.021 0.000 0.631 387 A CB -1.375 17.423 19.000 -0.337 0.000 0.814 387 A HN 0.742 nan 8.150 nan 0.000 0.446 388 Y N 0.649 120.920 120.300 -0.049 0.000 2.224 388 Y HA -0.244 4.287 4.550 -0.032 0.000 0.289 388 Y C 2.623 178.495 175.900 -0.047 0.000 1.146 388 Y CA 2.190 60.261 58.100 -0.049 0.000 1.182 388 Y CB -0.107 38.340 38.460 -0.021 0.000 0.983 388 Y HN 0.449 nan 8.280 nan 0.000 0.524 389 Q N -0.937 118.981 119.800 0.197 0.000 2.119 389 Q HA -0.146 4.178 4.340 -0.027 0.000 0.201 389 Q C 2.351 178.359 176.000 0.013 0.000 0.972 389 Q CA 1.679 57.550 55.803 0.114 0.000 0.847 389 Q CB -0.414 28.386 28.738 0.103 0.000 0.903 389 Q HN 0.409 nan 8.270 nan 0.000 0.433 390 V N 1.540 121.451 119.914 -0.005 0.000 2.295 390 V HA -0.255 3.849 4.120 -0.027 0.000 0.246 390 V C 2.256 178.305 176.094 -0.075 0.000 1.049 390 V CA 1.596 63.873 62.300 -0.039 0.000 1.024 390 V CB -0.481 31.319 31.823 -0.038 0.000 0.648 390 V HN 0.284 nan 8.190 nan 0.000 0.447 391 I N -0.053 120.452 120.570 -0.108 0.000 2.179 391 I HA -0.323 3.831 4.170 -0.027 0.000 0.242 391 I C 2.677 178.696 176.117 -0.163 0.000 1.088 391 I CA 2.064 63.278 61.300 -0.145 0.000 1.357 391 I CB -0.437 37.446 38.000 -0.195 0.000 1.051 391 I HN 0.407 nan 8.210 nan 0.000 0.409 392 Q N 1.154 120.840 119.800 -0.190 0.000 2.170 392 Q HA -0.209 4.115 4.340 -0.027 0.000 0.203 392 Q C 1.977 177.925 176.000 -0.087 0.000 0.976 392 Q CA 1.276 56.986 55.803 -0.155 0.000 0.858 392 Q CB 0.167 28.839 28.738 -0.111 0.000 0.907 392 Q HN 0.347 nan 8.270 nan 0.000 0.433 393 K N 0.268 120.629 120.400 -0.065 0.000 2.076 393 K HA -0.015 4.289 4.320 -0.027 0.000 0.204 393 K C 2.073 178.633 176.600 -0.066 0.000 1.051 393 K CA 0.817 57.073 56.287 -0.052 0.000 0.949 393 K CB -0.050 32.424 32.500 -0.043 0.000 0.726 393 K HN 0.314 nan 8.250 nan 0.000 0.443 394 L N 0.310 121.486 121.223 -0.078 0.000 2.298 394 L HA 0.106 4.430 4.340 -0.027 0.000 0.209 394 L C 2.489 179.306 176.870 -0.089 0.000 1.084 394 L CA 0.475 55.266 54.840 -0.081 0.000 0.816 394 L CB -0.460 41.550 42.059 -0.081 0.000 0.967 394 L HN 0.005 nan 8.230 nan 0.000 0.460 395 A N 1.274 124.037 122.820 -0.096 0.000 1.883 395 A HA -0.127 4.177 4.320 -0.027 0.000 0.217 395 A C -0.189 177.334 177.584 -0.102 0.000 1.186 395 A CA 1.745 53.722 52.037 -0.100 0.000 0.624 395 A CB -1.821 17.114 19.000 -0.108 0.000 0.822 395 A HN 0.273 nan 8.150 nan 0.000 0.444 396 P HA -0.081 nan 4.420 nan 0.000 0.225 396 P C 1.182 178.425 177.300 -0.096 0.000 1.148 396 P CA 0.631 63.677 63.100 -0.090 0.000 0.779 396 P CB -0.169 31.487 31.700 -0.074 0.000 0.780 397 L N -0.964 120.203 121.223 -0.093 0.000 2.362 397 L HA -0.071 4.253 4.340 -0.027 0.000 0.219 397 L C 2.338 179.133 176.870 -0.126 0.000 1.134 397 L CA 1.108 55.892 54.840 -0.093 0.000 0.807 397 L CB -0.581 41.429 42.059 -0.081 0.000 0.927 397 L HN -0.001 nan 8.230 nan 0.000 0.447 398 R N -0.189 120.223 120.500 -0.147 0.000 2.235 398 R HA -0.053 4.271 4.340 -0.027 0.000 0.213 398 R C 1.887 178.050 176.300 -0.228 0.000 1.059 398 R CA 0.474 56.452 56.100 -0.203 0.000 0.997 398 R CB 0.067 30.246 30.300 -0.202 0.000 0.884 398 R HN 0.256 nan 8.270 nan 0.000 0.462 399 K N -0.050 120.246 120.400 -0.173 0.000 2.242 399 K HA 0.047 4.351 4.320 -0.027 0.000 0.200 399 K C 2.044 178.566 176.600 -0.131 0.000 1.050 399 K CA 1.133 57.325 56.287 -0.160 0.000 0.981 399 K CB 0.362 32.785 32.500 -0.128 0.000 0.795 399 K HN 0.122 nan 8.250 nan 0.000 0.477 400 S N 0.359 115.993 115.700 -0.111 0.000 2.456 400 S HA 0.053 4.507 4.470 -0.027 0.000 0.224 400 S C 0.841 175.391 174.600 -0.083 0.000 1.035 400 S CA 0.019 58.168 58.200 -0.086 0.000 0.940 400 S CB -0.050 63.109 63.200 -0.068 0.000 0.799 400 S HN 0.028 nan 8.310 nan 0.000 0.508 401 N N 2.615 121.257 118.700 -0.097 0.000 2.558 401 N HA 0.380 5.104 4.740 -0.027 0.000 0.242 401 N C -2.252 173.188 175.510 -0.115 0.000 0.979 401 N CA -2.276 50.727 53.050 -0.077 0.000 0.931 401 N CB 1.841 40.296 38.487 -0.054 0.000 1.122 401 N HN 0.032 nan 8.380 nan 0.000 0.508 402 P HA -0.118 nan 4.420 nan 0.000 0.221 402 P C 0.887 178.092 177.300 -0.158 0.000 1.145 402 P CA 0.740 63.736 63.100 -0.174 0.000 0.795 402 P CB 0.357 32.054 31.700 -0.007 0.000 0.775 403 A N 0.175 123.011 122.820 0.026 0.000 1.898 403 A HA -0.130 4.174 4.320 -0.027 0.000 0.216 403 A C 2.342 179.929 177.584 0.004 0.000 1.181 403 A CA 1.182 53.283 52.037 0.107 0.000 0.620 403 A CB -1.331 17.750 19.000 0.135 0.000 0.819 403 A HN 0.119 nan 8.150 nan 0.000 0.442 404 I N -0.527 120.003 120.570 -0.067 0.000 2.286 404 I HA -0.218 3.936 4.170 -0.027 0.000 0.245 404 I C 2.946 178.934 176.117 -0.215 0.000 1.104 404 I CA 1.076 62.315 61.300 -0.101 0.000 1.397 404 I CB -0.444 37.494 38.000 -0.104 0.000 1.072 404 I HN 0.368 nan 8.210 nan 0.000 0.417 405 A N 0.009 122.602 122.820 -0.378 0.000 1.930 405 A HA -0.167 4.137 4.320 -0.027 0.000 0.217 405 A C 1.696 178.861 177.584 -0.699 0.000 1.175 405 A CA 1.566 53.217 52.037 -0.644 0.000 0.627 405 A CB -0.482 17.911 19.000 -1.012 0.000 0.815 405 A HN 0.554 nan 8.150 nan 0.000 0.443 406 Y N -1.479 118.626 120.300 -0.324 0.000 2.540 406 Y HA 0.328 4.863 4.550 -0.025 0.000 0.257 406 Y C 1.594 177.448 175.900 -0.076 0.000 1.090 406 Y CA -0.637 57.269 58.100 -0.324 0.000 1.242 406 Y CB -0.042 37.948 38.460 -0.784 0.000 1.325 406 Y HN 0.277 nan 8.280 nan 0.000 0.544 407 G N 1.378 110.260 108.800 0.136 0.000 2.614 407 G HA2 0.262 4.206 3.960 -0.027 0.000 0.239 407 G HA3 0.262 4.206 3.960 -0.027 0.000 0.239 407 G C 0.293 175.313 174.900 0.199 0.000 1.240 407 G CA -0.091 45.167 45.100 0.264 0.000 0.842 407 G HN 0.246 nan 8.290 nan 0.000 0.584 408 S N -0.329 115.492 115.700 0.202 0.000 2.589 408 S HA 0.420 4.874 4.470 -0.027 0.000 0.265 408 S C 0.189 174.884 174.600 0.158 0.000 1.342 408 S CA -0.291 57.997 58.200 0.147 0.000 1.005 408 S CB 1.155 64.419 63.200 0.107 0.000 0.909 408 S HN 0.581 nan 8.310 nan 0.000 0.555 409 T N 1.557 116.202 114.554 0.153 0.000 2.797 409 T HA 0.400 4.734 4.350 -0.027 0.000 0.279 409 T C -0.770 174.084 174.700 0.257 0.000 0.991 409 T CA -0.384 61.831 62.100 0.192 0.000 0.979 409 T CB 0.572 69.508 68.868 0.113 0.000 0.943 409 T HN 0.795 nan 8.240 nan 0.000 0.444 410 H N 2.278 121.454 119.070 0.177 0.000 3.013 410 H HA 0.202 4.742 4.556 -0.027 0.000 0.326 410 H C -0.598 174.850 175.328 0.200 0.000 0.973 410 H CA -0.533 55.610 56.048 0.159 0.000 1.369 410 H CB 1.045 30.889 29.762 0.137 0.000 1.598 410 H HN 0.548 nan 8.280 nan 0.000 0.518 411 E N 4.503 124.772 120.200 0.114 0.000 2.351 411 E HA -0.019 4.315 4.350 -0.027 0.000 0.266 411 E C 0.091 176.623 176.600 -0.113 0.000 1.031 411 E CA -0.070 56.368 56.400 0.062 0.000 0.911 411 E CB 0.564 30.305 29.700 0.069 0.000 0.986 411 E HN 0.693 nan 8.360 nan 0.000 0.446 412 R N 3.440 123.929 120.500 -0.019 0.000 2.250 412 R HA 0.120 4.444 4.340 -0.027 0.000 0.194 412 R C -0.101 176.298 176.300 0.165 0.000 0.927 412 R CA 0.206 56.300 56.100 -0.011 0.000 1.052 412 R CB 0.344 30.663 30.300 0.032 0.000 1.055 412 R HN 0.562 nan 8.270 nan 0.000 0.537 413 W N 0.086 121.385 121.300 -0.002 0.000 3.256 413 W HA 0.627 5.271 4.660 -0.027 0.000 0.324 413 W C -1.611 174.895 176.519 -0.022 0.000 1.196 413 W CA -0.644 56.701 57.345 -0.001 0.000 1.206 413 W CB 1.331 30.802 29.460 0.019 0.000 1.385 413 W HN -0.169 nan 8.180 nan 0.000 0.522 414 I N 5.754 126.056 120.570 -0.448 0.000 2.908 414 I HA 0.446 4.600 4.170 -0.027 0.000 0.300 414 I C -1.544 174.163 176.117 -0.685 0.000 1.385 414 I CA -0.536 60.526 61.300 -0.398 0.000 1.004 414 I CB 1.723 39.475 38.000 -0.412 0.000 1.309 414 I HN 0.677 nan 8.210 nan 0.000 0.449 415 N N 3.307 121.738 118.700 -0.448 0.000 3.364 415 N HA 0.312 5.037 4.740 -0.027 0.000 0.294 415 N C -0.508 174.899 175.510 -0.172 0.000 1.562 415 N CA -0.663 52.236 53.050 -0.251 0.000 0.862 415 N CB 0.094 38.505 38.487 -0.127 0.000 1.691 415 N HN 0.415 nan 8.380 nan 0.000 0.572 416 N N -0.482 118.254 118.700 0.059 0.000 2.205 416 N HA -0.088 4.636 4.740 -0.027 0.000 0.186 416 N C -0.331 175.168 175.510 -0.017 0.000 1.015 416 N CA 1.494 54.584 53.050 0.067 0.000 0.862 416 N CB -0.213 38.333 38.487 0.099 0.000 0.986 416 N HN 0.539 nan 8.380 nan 0.000 0.429 417 D N -1.024 119.382 120.400 0.009 0.000 2.474 417 D HA 0.180 4.804 4.640 -0.027 0.000 0.213 417 D C -0.405 175.926 176.300 0.053 0.000 1.120 417 D CA 0.118 54.127 54.000 0.016 0.000 0.836 417 D CB 1.380 42.206 40.800 0.044 0.000 1.019 417 D HN -0.121 nan 8.370 nan 0.000 0.507 418 V N 1.649 121.617 119.914 0.090 0.000 2.656 418 V HA 0.495 4.599 4.120 -0.027 0.000 0.307 418 V C -0.591 175.606 176.094 0.172 0.000 1.051 418 V CA -0.862 61.547 62.300 0.183 0.000 0.893 418 V CB 3.040 35.061 31.823 0.330 0.000 0.999 418 V HN -0.076 nan 8.190 nan 0.000 0.426 419 I N 4.961 125.649 120.570 0.197 0.000 2.619 419 I HA 0.612 4.766 4.170 -0.027 0.000 0.292 419 I C -1.475 174.813 176.117 0.285 0.000 1.100 419 I CA -0.626 60.803 61.300 0.216 0.000 1.043 419 I CB 1.936 40.045 38.000 0.183 0.000 1.239 419 I HN 0.553 nan 8.210 nan 0.000 0.420 420 I N 8.172 128.923 120.570 0.301 0.000 2.439 420 I HA 0.330 4.484 4.170 -0.027 0.000 0.285 420 I C -1.290 174.963 176.117 0.225 0.000 1.021 420 I CA -0.632 60.801 61.300 0.222 0.000 1.091 420 I CB 1.408 39.571 38.000 0.272 0.000 1.242 420 I HN 0.469 nan 8.210 nan 0.000 0.439 421 Y N 3.192 123.595 120.300 0.173 0.000 2.598 421 Y HA 0.773 5.306 4.550 -0.028 0.000 0.340 421 Y C -0.671 175.314 175.900 0.143 0.000 1.038 421 Y CA -1.270 56.918 58.100 0.148 0.000 1.100 421 Y CB 1.190 39.755 38.460 0.175 0.000 1.281 421 Y HN 0.458 nan 8.280 nan 0.000 0.488 422 E N 1.896 122.289 120.200 0.323 0.000 2.234 422 E HA 0.458 4.792 4.350 -0.027 0.000 0.266 422 E C -1.246 175.532 176.600 0.297 0.000 0.877 422 E CA -1.141 55.406 56.400 0.245 0.000 0.758 422 E CB 1.132 30.961 29.700 0.214 0.000 1.170 422 E HN 0.637 nan 8.360 nan 0.000 0.415 423 R N 3.363 124.004 120.500 0.234 0.000 2.460 423 R HA 0.483 4.807 4.340 -0.027 0.000 0.303 423 R C -0.605 175.807 176.300 0.188 0.000 0.968 423 R CA -0.641 55.585 56.100 0.209 0.000 0.889 423 R CB 1.596 31.995 30.300 0.166 0.000 1.123 423 R HN 0.490 nan 8.270 nan 0.000 0.455 424 K N 2.172 122.692 120.400 0.200 0.000 2.525 424 K HA 0.450 4.754 4.320 -0.027 0.000 0.254 424 K C -1.872 174.888 176.600 0.267 0.000 0.934 424 K CA -0.607 55.798 56.287 0.198 0.000 0.802 424 K CB 1.612 34.202 32.500 0.150 0.000 1.295 424 K HN 0.420 nan 8.250 nan 0.000 0.433 425 F N 3.752 123.747 119.950 0.075 0.000 2.831 425 F HA 0.375 4.887 4.527 -0.026 0.000 0.346 425 F C 0.290 176.118 175.800 0.046 0.000 1.224 425 F CA 0.743 58.783 58.000 0.068 0.000 1.048 425 F CB 1.230 40.290 39.000 0.100 0.000 1.339 425 F HN 0.863 nan 8.300 nan 0.000 0.514 426 G N 5.292 113.932 108.800 -0.266 0.000 2.596 426 G HA2 -0.377 3.567 3.960 -0.027 0.000 0.304 426 G HA3 -0.377 3.567 3.960 -0.027 0.000 0.304 426 G C 0.634 175.529 174.900 -0.009 0.000 1.189 426 G CA 0.559 45.553 45.100 -0.176 0.000 0.986 426 G HN 0.631 nan 8.290 nan 0.000 0.548 427 N N 2.314 121.040 118.700 0.044 0.000 2.203 427 N HA 0.090 4.814 4.740 -0.027 0.000 0.207 427 N C -0.041 175.582 175.510 0.187 0.000 1.130 427 N CA -0.049 53.076 53.050 0.124 0.000 0.861 427 N CB 0.098 38.669 38.487 0.140 0.000 1.005 427 N HN 0.487 nan 8.380 nan 0.000 0.507 428 N N 1.086 119.874 118.700 0.146 0.000 2.499 428 N HA 0.245 4.969 4.740 -0.027 0.000 0.281 428 N C -0.441 175.175 175.510 0.177 0.000 1.098 428 N CA 0.063 53.192 53.050 0.132 0.000 0.979 428 N CB 2.321 40.884 38.487 0.127 0.000 1.121 428 N HN -0.222 nan 8.380 nan 0.000 0.466 429 V N 0.295 120.318 119.914 0.181 0.000 2.876 429 V HA 0.793 4.897 4.120 -0.027 0.000 0.312 429 V C -0.457 175.710 176.094 0.122 0.000 1.085 429 V CA -0.941 61.457 62.300 0.162 0.000 0.945 429 V CB 1.768 33.689 31.823 0.163 0.000 1.017 429 V HN 0.805 nan 8.190 nan 0.000 0.428 430 A N 2.954 125.834 122.820 0.099 0.000 2.449 430 A HA 0.942 5.246 4.320 -0.027 0.000 0.302 430 A C -1.403 176.211 177.584 0.050 0.000 1.048 430 A CA -0.599 51.475 52.037 0.061 0.000 0.708 430 A CB 2.101 21.124 19.000 0.038 0.000 1.274 430 A HN 0.776 nan 8.150 nan 0.000 0.410 431 V N 1.892 121.822 119.914 0.026 0.000 2.638 431 V HA 0.621 4.726 4.120 -0.027 0.000 0.306 431 V C -0.719 175.282 176.094 -0.156 0.000 1.052 431 V CA -0.524 61.789 62.300 0.022 0.000 0.885 431 V CB 1.823 33.763 31.823 0.195 0.000 0.999 431 V HN 0.759 nan 8.190 nan 0.000 0.424 432 V N 3.083 122.763 119.914 -0.390 0.000 2.588 432 V HA 0.880 4.985 4.120 -0.027 0.000 0.304 432 V C 0.024 175.876 176.094 -0.402 0.000 1.042 432 V CA -0.563 61.409 62.300 -0.546 0.000 0.877 432 V CB 1.906 33.268 31.823 -0.769 0.000 0.996 432 V HN 1.021 nan 8.190 nan 0.000 0.425 433 A N 5.981 128.631 122.820 -0.284 0.000 2.330 433 A HA 0.939 5.243 4.320 -0.027 0.000 0.313 433 A C -0.924 176.659 177.584 -0.002 0.000 1.124 433 A CA -0.464 51.558 52.037 -0.025 0.000 0.774 433 A CB 0.816 19.921 19.000 0.175 0.000 1.198 433 A HN 0.768 nan 8.150 nan 0.000 0.465 434 I N 2.299 122.932 120.570 0.105 0.000 2.499 434 I HA 0.288 4.442 4.170 -0.027 0.000 0.288 434 I C -0.743 175.473 176.117 0.165 0.000 1.048 434 I CA -0.736 60.649 61.300 0.141 0.000 1.062 434 I CB 2.354 40.496 38.000 0.237 0.000 1.238 434 I HN 0.652 nan 8.210 nan 0.000 0.426 435 N N 5.289 124.073 118.700 0.140 0.000 2.476 435 N HA 0.270 4.994 4.740 -0.027 0.000 0.257 435 N C 0.699 176.299 175.510 0.149 0.000 0.970 435 N CA -0.764 52.363 53.050 0.128 0.000 0.938 435 N CB 1.045 39.589 38.487 0.094 0.000 1.144 435 N HN 0.612 nan 8.380 nan 0.000 0.500 436 R N 2.213 122.810 120.500 0.163 0.000 2.240 436 R HA 0.100 4.424 4.340 -0.027 0.000 0.203 436 R C 0.096 176.467 176.300 0.118 0.000 1.011 436 R CA 0.119 56.331 56.100 0.186 0.000 1.007 436 R CB -0.087 30.293 30.300 0.133 0.000 0.911 436 R HN 0.287 nan 8.270 nan 0.000 0.468 437 N N 1.482 120.234 118.700 0.086 0.000 2.420 437 N HA 0.010 4.734 4.740 -0.027 0.000 0.262 437 N C 0.296 175.848 175.510 0.070 0.000 1.144 437 N CA -0.023 53.067 53.050 0.067 0.000 0.952 437 N CB 0.910 39.430 38.487 0.055 0.000 1.081 437 N HN 0.171 nan 8.380 nan 0.000 0.480 438 M N 2.831 122.473 119.600 0.069 0.000 2.618 438 M HA 0.024 4.488 4.480 -0.027 0.000 0.240 438 M C 0.123 176.453 176.300 0.050 0.000 1.123 438 M CA 0.635 55.974 55.300 0.065 0.000 1.060 438 M CB -0.903 31.738 32.600 0.068 0.000 1.535 438 M HN 0.502 nan 8.290 nan 0.000 0.507 439 N N -0.956 117.771 118.700 0.044 0.000 2.166 439 N HA 0.048 4.772 4.740 -0.027 0.000 0.222 439 N C -0.488 175.043 175.510 0.034 0.000 1.282 439 N CA 0.114 53.186 53.050 0.036 0.000 0.890 439 N CB 1.014 39.520 38.487 0.031 0.000 1.114 439 N HN 0.008 nan 8.380 nan 0.000 0.494 440 T N 3.228 117.804 114.554 0.037 0.000 2.770 440 T HA 0.358 4.692 4.350 -0.027 0.000 0.283 440 T C -2.732 171.989 174.700 0.035 0.000 0.988 440 T CA -1.430 60.691 62.100 0.034 0.000 0.957 440 T CB 2.071 70.961 68.868 0.036 0.000 0.930 440 T HN -0.065 nan 8.240 nan 0.000 0.443 441 P HA 0.431 nan 4.420 nan 0.000 0.272 441 P C -1.304 176.001 177.300 0.007 0.000 1.223 441 P CA -0.544 62.568 63.100 0.021 0.000 0.784 441 P CB 0.672 32.383 31.700 0.018 0.000 0.923 442 A N 1.755 124.563 122.820 -0.021 0.000 2.353 442 A HA 0.498 4.802 4.320 -0.027 0.000 0.299 442 A C -0.169 177.309 177.584 -0.178 0.000 1.089 442 A CA -0.535 51.469 52.037 -0.054 0.000 0.736 442 A CB 0.704 19.687 19.000 -0.028 0.000 1.195 442 A HN 0.389 nan 8.150 nan 0.000 0.447 443 S N 2.170 117.771 115.700 -0.165 0.000 2.422 443 S HA 0.387 4.841 4.470 -0.027 0.000 0.283 443 S C -0.175 174.159 174.600 -0.444 0.000 1.163 443 S CA -0.042 58.005 58.200 -0.256 0.000 1.054 443 S CB -0.174 62.955 63.200 -0.118 0.000 0.967 443 S HN 0.488 nan 8.310 nan 0.000 0.499 444 I N 3.980 124.062 120.570 -0.813 0.000 2.315 444 I HA 0.286 4.440 4.170 -0.027 0.000 0.291 444 I C 0.654 176.396 176.117 -0.625 0.000 1.006 444 I CA 0.194 60.841 61.300 -1.087 0.000 1.265 444 I CB 1.174 38.193 38.000 -1.635 0.000 1.387 444 I HN 0.642 nan 8.210 nan 0.000 0.475 445 T N 1.721 116.087 114.554 -0.313 0.000 2.861 445 T HA 0.693 5.027 4.350 -0.027 0.000 0.287 445 T C 0.489 175.238 174.700 0.081 0.000 1.003 445 T CA -0.300 61.757 62.100 -0.072 0.000 0.977 445 T CB 1.721 70.600 68.868 0.018 0.000 0.996 445 T HN 1.018 nan 8.240 nan 0.000 0.448 446 G N 1.042 109.890 108.800 0.081 0.000 2.134 446 G HA2 -0.158 3.786 3.960 -0.027 0.000 0.209 446 G HA3 -0.158 3.786 3.960 -0.027 0.000 0.209 446 G C -0.246 174.777 174.900 0.205 0.000 0.993 446 G CA -0.173 45.029 45.100 0.171 0.000 0.669 446 G HN 1.047 nan 8.290 nan 0.000 0.519 447 L N 1.635 122.916 121.223 0.096 0.000 2.315 447 L HA 0.674 4.998 4.340 -0.027 0.000 0.283 447 L C 0.195 177.116 176.870 0.086 0.000 1.089 447 L CA -0.514 54.393 54.840 0.112 0.000 0.833 447 L CB 1.373 43.464 42.059 0.054 0.000 1.170 447 L HN 0.063 nan 8.230 nan 0.000 0.442 448 V N 4.892 124.864 119.914 0.096 0.000 2.459 448 V HA 0.701 4.805 4.120 -0.027 0.000 0.295 448 V C 0.291 176.415 176.094 0.050 0.000 1.029 448 V CA -0.081 62.255 62.300 0.060 0.000 0.874 448 V CB 1.732 33.596 31.823 0.068 0.000 0.985 448 V HN 0.956 nan 8.190 nan 0.000 0.438 449 T N 0.583 115.150 114.554 0.021 0.000 2.864 449 T HA 0.366 4.701 4.350 -0.027 0.000 0.289 449 T C 0.437 175.147 174.700 0.017 0.000 1.082 449 T CA -0.519 61.593 62.100 0.019 0.000 1.009 449 T CB 1.913 70.761 68.868 -0.034 0.000 1.234 449 T HN 0.303 nan 8.240 nan 0.000 0.526 450 S N 0.314 116.035 115.700 0.035 0.000 2.710 450 S HA 0.283 4.737 4.470 -0.027 0.000 0.224 450 S C 0.546 175.127 174.600 -0.032 0.000 0.948 450 S CA -0.448 57.768 58.200 0.027 0.000 0.949 450 S CB -0.830 62.415 63.200 0.074 0.000 0.778 450 S HN 0.455 nan 8.310 nan 0.000 0.498 451 L N 2.417 123.577 121.223 -0.104 0.000 2.397 451 L HA 0.286 4.610 4.340 -0.027 0.000 0.271 451 L C -2.240 174.529 176.870 -0.168 0.000 1.148 451 L CA -2.143 52.572 54.840 -0.208 0.000 0.825 451 L CB 0.002 41.774 42.059 -0.478 0.000 1.117 451 L HN -0.077 nan 8.230 nan 0.000 0.456 452 P HA 0.018 nan 4.420 nan 0.000 0.267 452 P C -0.891 176.401 177.300 -0.013 0.000 1.201 452 P CA -0.072 62.911 63.100 -0.194 0.000 0.775 452 P CB 0.385 31.816 31.700 -0.447 0.000 0.854 453 R N 1.624 122.106 120.500 -0.030 0.000 2.570 453 R HA 0.537 4.861 4.340 -0.027 0.000 0.277 453 R C 0.749 177.038 176.300 -0.019 0.000 1.039 453 R CA 0.121 56.221 56.100 -0.001 0.000 1.065 453 R CB -0.205 30.080 30.300 -0.026 0.000 0.964 453 R HN 0.764 nan 8.270 nan 0.000 0.428 454 G N 0.569 109.354 108.800 -0.025 0.000 2.341 454 G HA2 0.090 4.034 3.960 -0.027 0.000 0.293 454 G HA3 0.090 4.034 3.960 -0.027 0.000 0.293 454 G C -1.427 173.322 174.900 -0.252 0.000 1.298 454 G CA -0.899 44.090 45.100 -0.186 0.000 0.868 454 G HN 0.429 nan 8.290 nan 0.000 0.540 455 S N -0.796 114.679 115.700 -0.376 0.000 2.549 455 S HA 0.779 5.233 4.470 -0.027 0.000 0.297 455 S C -1.452 172.824 174.600 -0.540 0.000 1.115 455 S CA -0.289 57.734 58.200 -0.294 0.000 1.059 455 S CB 1.203 64.296 63.200 -0.179 0.000 1.046 455 S HN 0.450 nan 8.310 nan 0.000 0.506 456 Y N 1.345 121.567 120.300 -0.129 0.000 2.361 456 Y HA 0.348 4.882 4.550 -0.027 0.000 0.337 456 Y C 0.610 176.561 175.900 0.085 0.000 0.965 456 Y CA -0.945 57.144 58.100 -0.019 0.000 1.091 456 Y CB 1.119 39.545 38.460 -0.056 0.000 1.182 456 Y HN 0.566 nan 8.280 nan 0.000 0.450 457 N N 1.854 120.689 118.700 0.227 0.000 2.508 457 N HA -0.042 4.682 4.740 -0.027 0.000 0.264 457 N C -0.799 174.912 175.510 0.335 0.000 1.216 457 N CA -0.050 53.126 53.050 0.209 0.000 0.943 457 N CB 0.794 39.350 38.487 0.115 0.000 1.113 457 N HN 0.691 nan 8.380 nan 0.000 0.447 458 D N 1.088 121.633 120.400 0.242 0.000 2.371 458 D HA 0.006 4.630 4.640 -0.027 0.000 0.256 458 D C 1.073 177.369 176.300 -0.007 0.000 1.193 458 D CA -0.233 53.796 54.000 0.047 0.000 0.881 458 D CB 0.840 41.642 40.800 0.003 0.000 1.143 458 D HN 0.132 nan 8.370 nan 0.000 0.473 459 V N 4.342 124.221 119.914 -0.059 0.000 2.568 459 V HA -0.212 3.892 4.120 -0.027 0.000 0.253 459 V C 2.144 178.208 176.094 -0.050 0.000 1.072 459 V CA 1.269 63.547 62.300 -0.037 0.000 1.084 459 V CB -0.504 31.285 31.823 -0.056 0.000 0.676 459 V HN 0.628 nan 8.190 nan 0.000 0.469 460 L N 0.516 121.689 121.223 -0.082 0.000 2.599 460 L HA 0.251 4.575 4.340 -0.027 0.000 0.230 460 L C 1.826 178.678 176.870 -0.030 0.000 1.141 460 L CA 0.766 55.569 54.840 -0.062 0.000 0.877 460 L CB -0.688 41.319 42.059 -0.087 0.000 1.009 460 L HN 0.499 nan 8.230 nan 0.000 0.447 461 G N 0.127 108.918 108.800 -0.015 0.000 2.269 461 G HA2 -0.290 3.654 3.960 -0.027 0.000 0.277 461 G HA3 -0.290 3.654 3.960 -0.027 0.000 0.277 461 G C 1.040 175.946 174.900 0.011 0.000 1.008 461 G CA 0.432 45.536 45.100 0.007 0.000 0.774 461 G HN 0.719 nan 8.290 nan 0.000 0.511 462 G N -0.881 107.921 108.800 0.003 0.000 2.176 462 G HA2 -0.270 3.674 3.960 -0.027 0.000 0.253 462 G HA3 -0.270 3.674 3.960 -0.027 0.000 0.253 462 G C 1.302 176.209 174.900 0.012 0.000 0.979 462 G CA 1.049 46.157 45.100 0.014 0.000 0.641 462 G HN 1.875 nan 8.290 nan 0.000 0.530 463 I N -1.823 118.750 120.570 0.006 0.000 2.394 463 I HA 0.207 4.361 4.170 -0.027 0.000 0.251 463 I C 1.733 177.858 176.117 0.013 0.000 1.136 463 I CA 1.201 62.509 61.300 0.014 0.000 1.425 463 I CB -0.220 37.790 38.000 0.016 0.000 1.079 463 I HN 0.173 nan 8.210 nan 0.000 0.425 464 L N 2.378 123.601 121.223 -0.000 0.000 2.978 464 L HA 0.315 4.639 4.340 -0.027 0.000 0.239 464 L C -0.064 176.813 176.870 0.012 0.000 1.293 464 L CA -0.176 54.666 54.840 0.004 0.000 1.085 464 L CB -0.824 41.227 42.059 -0.013 0.000 1.432 464 L HN 0.316 nan 8.230 nan 0.000 0.512 465 N N 0.745 119.458 118.700 0.021 0.000 2.754 465 N HA -0.133 4.591 4.740 -0.027 0.000 0.248 465 N C 0.496 176.035 175.510 0.049 0.000 1.093 465 N CA 0.826 53.898 53.050 0.037 0.000 0.699 465 N CB -0.814 37.699 38.487 0.043 0.000 1.016 465 N HN 0.612 nan 8.380 nan 0.000 0.552 466 G N 0.344 109.162 108.800 0.030 0.000 2.557 466 G HA2 0.557 4.501 3.960 -0.027 0.000 0.292 466 G HA3 0.557 4.501 3.960 -0.027 0.000 0.292 466 G C 0.232 175.189 174.900 0.095 0.000 1.237 466 G CA -0.336 44.788 45.100 0.039 0.000 0.978 466 G HN 0.440 nan 8.290 nan 0.000 0.498 467 N N -1.668 117.137 118.700 0.175 0.000 2.732 467 N HA 0.260 4.984 4.740 -0.027 0.000 0.259 467 N C -1.075 174.611 175.510 0.293 0.000 1.402 467 N CA -0.617 52.544 53.050 0.185 0.000 0.829 467 N CB 1.290 39.870 38.487 0.154 0.000 1.495 467 N HN 0.319 nan 8.380 nan 0.000 0.511 468 T N 1.040 115.673 114.554 0.132 0.000 2.901 468 T HA 0.208 4.542 4.350 -0.027 0.000 0.301 468 T C 0.083 174.645 174.700 -0.230 0.000 1.012 468 T CA -0.165 61.965 62.100 0.049 0.000 1.135 468 T CB 0.219 69.086 68.868 -0.002 0.000 0.936 468 T HN 0.354 nan 8.240 nan 0.000 0.539 469 L N 3.747 124.658 121.223 -0.521 0.000 2.296 469 L HA 0.441 4.765 4.340 -0.027 0.000 0.286 469 L C -0.002 176.633 176.870 -0.390 0.000 1.023 469 L CA -0.016 54.297 54.840 -0.878 0.000 0.812 469 L CB 1.509 42.533 42.059 -1.725 0.000 1.223 469 L HN 0.605 nan 8.230 nan 0.000 0.421 470 T N 4.525 118.896 114.554 -0.305 0.000 2.758 470 T HA 0.544 4.878 4.350 -0.027 0.000 0.285 470 T C -0.429 174.199 174.700 -0.120 0.000 0.981 470 T CA -0.340 61.672 62.100 -0.147 0.000 0.965 470 T CB 1.084 69.885 68.868 -0.112 0.000 0.927 470 T HN 0.309 nan 8.240 nan 0.000 0.448 471 V N 3.017 122.909 119.914 -0.036 0.000 2.547 471 V HA 0.806 4.910 4.120 -0.027 0.000 0.299 471 V C 0.830 176.913 176.094 -0.019 0.000 1.040 471 V CA -0.441 61.839 62.300 -0.032 0.000 0.913 471 V CB 1.786 33.618 31.823 0.016 0.000 0.992 471 V HN 1.001 nan 8.190 nan 0.000 0.449 472 G N 1.780 110.564 108.800 -0.026 0.000 3.008 472 G HA2 0.696 4.641 3.960 -0.027 0.000 0.181 472 G HA3 0.696 4.641 3.960 -0.027 0.000 0.181 472 G C -0.136 174.754 174.900 -0.017 0.000 1.309 472 G CA -0.257 44.831 45.100 -0.021 0.000 1.009 472 G HN 1.034 nan 8.290 nan 0.000 0.584 473 A N -1.558 121.254 122.820 -0.014 0.000 2.498 473 A HA 0.495 4.799 4.320 -0.027 0.000 0.239 473 A C 1.552 179.132 177.584 -0.007 0.000 1.068 473 A CA 1.334 53.364 52.037 -0.011 0.000 0.766 473 A CB -0.489 18.507 19.000 -0.008 0.000 1.003 473 A HN 2.551 nan 8.150 nan 0.000 0.497 474 G N 0.582 109.378 108.800 -0.007 0.000 2.168 474 G HA2 0.133 4.077 3.960 -0.027 0.000 0.263 474 G HA3 0.133 4.077 3.960 -0.027 0.000 0.263 474 G C 1.661 176.561 174.900 -0.000 0.000 0.977 474 G CA 1.047 46.147 45.100 0.000 0.000 0.659 474 G HN 2.837 nan 8.290 nan 0.000 0.533 475 G N -1.421 107.371 108.800 -0.013 0.000 2.148 475 G HA2 0.183 4.127 3.960 -0.027 0.000 0.254 475 G HA3 0.183 4.127 3.960 -0.027 0.000 0.254 475 G C 0.669 175.558 174.900 -0.018 0.000 0.981 475 G CA 1.181 46.267 45.100 -0.023 0.000 0.670 475 G HN 2.325 nan 8.290 nan 0.000 0.528 476 A N -0.036 122.779 122.820 -0.008 0.000 2.354 476 A HA 0.854 5.158 4.320 -0.027 0.000 0.281 476 A C 0.735 178.308 177.584 -0.019 0.000 1.174 476 A CA 0.873 52.910 52.037 0.000 0.000 0.828 476 A CB 0.653 19.659 19.000 0.010 0.000 1.099 476 A HN 2.021 nan 8.150 nan 0.000 0.516 477 A N 2.987 125.793 122.820 -0.024 0.000 2.304 477 A HA 0.643 4.947 4.320 -0.027 0.000 0.301 477 A C 0.782 178.364 177.584 -0.004 0.000 1.132 477 A CA -0.384 51.621 52.037 -0.055 0.000 0.819 477 A CB 0.174 19.108 19.000 -0.109 0.000 1.094 477 A HN 0.977 nan 8.150 nan 0.000 0.492 478 S N 1.100 116.792 115.700 -0.014 0.000 2.580 478 S HA 0.048 4.502 4.470 -0.027 0.000 0.266 478 S C 0.410 175.075 174.600 0.108 0.000 1.354 478 S CA -0.215 57.999 58.200 0.024 0.000 1.008 478 S CB -0.047 63.153 63.200 -0.001 0.000 0.898 478 S HN 0.780 nan 8.310 nan 0.000 0.555 479 N N 0.642 119.386 118.700 0.072 0.000 2.482 479 N HA 0.556 5.280 4.740 -0.027 0.000 0.260 479 N C -0.606 175.001 175.510 0.160 0.000 1.236 479 N CA -0.214 52.861 53.050 0.041 0.000 0.938 479 N CB 0.337 38.807 38.487 -0.028 0.000 1.128 479 N HN 0.608 nan 8.380 nan 0.000 0.448 480 F N -2.875 117.012 119.950 -0.105 0.000 2.719 480 F HA 0.478 4.989 4.527 -0.028 0.000 0.309 480 F C -1.161 174.592 175.800 -0.079 0.000 1.138 480 F CA -1.144 56.808 58.000 -0.080 0.000 0.943 480 F CB 0.970 39.918 39.000 -0.086 0.000 1.304 480 F HN 0.125 nan 8.300 nan 0.000 0.445 481 T N 2.938 117.510 114.554 0.030 0.000 2.875 481 T HA 0.567 4.901 4.350 -0.027 0.000 0.284 481 T C -1.243 173.515 174.700 0.097 0.000 0.995 481 T CA -0.403 61.664 62.100 -0.055 0.000 1.060 481 T CB 1.477 70.347 68.868 0.003 0.000 0.967 481 T HN 0.677 nan 8.240 nan 0.000 0.476 482 L N 3.772 124.994 121.223 -0.002 0.000 2.280 482 L HA 0.710 5.034 4.340 -0.027 0.000 0.287 482 L C 0.410 177.321 176.870 0.068 0.000 1.023 482 L CA -0.514 54.398 54.840 0.120 0.000 0.819 482 L CB 0.143 42.245 42.059 0.072 0.000 1.212 482 L HN 0.806 nan 8.230 nan 0.000 0.420 483 A N 6.581 129.455 122.820 0.091 0.000 2.521 483 A HA 0.361 4.665 4.320 -0.027 0.000 0.237 483 A C -2.273 175.346 177.584 0.059 0.000 1.087 483 A CA -0.598 51.479 52.037 0.066 0.000 0.777 483 A CB -0.923 18.118 19.000 0.068 0.000 1.035 483 A HN 0.674 nan 8.150 nan 0.000 0.510 484 P HA 0.282 nan 4.420 nan 0.000 0.267 484 P C 0.858 178.195 177.300 0.060 0.000 1.205 484 P CA 1.694 64.826 63.100 0.054 0.000 0.765 484 P CB 0.569 32.297 31.700 0.046 0.000 0.828 485 G N 2.333 111.176 108.800 0.072 0.000 2.155 485 G HA2 -0.194 3.750 3.960 -0.027 0.000 0.257 485 G HA3 -0.194 3.750 3.960 -0.027 0.000 0.257 485 G C 0.621 175.560 174.900 0.066 0.000 0.983 485 G CA -0.182 44.965 45.100 0.077 0.000 0.676 485 G HN 0.880 nan 8.290 nan 0.000 0.528 486 G N -0.250 108.590 108.800 0.068 0.000 2.365 486 G HA2 0.534 4.478 3.960 -0.027 0.000 0.249 486 G HA3 0.534 4.478 3.960 -0.027 0.000 0.249 486 G C -0.025 174.900 174.900 0.041 0.000 1.288 486 G CA 1.004 46.141 45.100 0.060 0.000 0.887 486 G HN 0.756 nan 8.290 nan 0.000 0.524 487 T N 0.541 115.093 114.554 -0.004 0.000 2.928 487 T HA 0.675 5.009 4.350 -0.027 0.000 0.296 487 T C -0.288 174.321 174.700 -0.151 0.000 1.000 487 T CA -0.082 61.982 62.100 -0.061 0.000 0.989 487 T CB 1.819 70.655 68.868 -0.053 0.000 1.005 487 T HN 1.090 nan 8.240 nan 0.000 0.442 488 A N 2.432 125.064 122.820 -0.312 0.000 2.486 488 A HA 0.887 5.191 4.320 -0.027 0.000 0.300 488 A C -1.297 175.711 177.584 -0.960 0.000 1.048 488 A CA -0.703 50.967 52.037 -0.612 0.000 0.696 488 A CB 1.616 20.199 19.000 -0.694 0.000 1.278 488 A HN 0.666 nan 8.150 nan 0.000 0.405 489 V N 2.198 121.539 119.914 -0.955 0.000 2.638 489 V HA 0.646 4.750 4.120 -0.027 0.000 0.306 489 V C -1.202 174.440 176.094 -0.753 0.000 1.052 489 V CA -0.495 61.379 62.300 -0.711 0.000 0.885 489 V CB 1.715 33.337 31.823 -0.335 0.000 0.999 489 V HN 0.847 nan 8.190 nan 0.000 0.424 490 W N 3.624 124.881 121.300 -0.072 0.000 2.915 490 W HA 0.738 5.384 4.660 -0.023 0.000 0.337 490 W C -0.425 176.057 176.519 -0.062 0.000 1.102 490 W CA -0.653 56.661 57.345 -0.051 0.000 1.224 490 W CB 2.120 31.494 29.460 -0.143 0.000 1.416 490 W HN 0.721 nan 8.180 nan 0.000 0.503 491 Q N 1.266 121.208 119.800 0.237 0.000 2.462 491 Q HA 0.673 4.997 4.340 -0.027 0.000 0.285 491 Q C -2.233 173.946 176.000 0.298 0.000 1.035 491 Q CA -1.091 54.814 55.803 0.171 0.000 0.799 491 Q CB 3.472 32.273 28.738 0.106 0.000 1.452 491 Q HN 0.351 nan 8.270 nan 0.000 0.404 492 Y N 0.855 121.219 120.300 0.108 0.000 2.386 492 Y HA 0.582 5.116 4.550 -0.027 0.000 0.334 492 Y C -1.580 174.380 175.900 0.101 0.000 1.002 492 Y CA -0.188 58.005 58.100 0.156 0.000 1.068 492 Y CB 2.324 40.876 38.460 0.153 0.000 1.203 492 Y HN 0.908 nan 8.280 nan 0.000 0.443 493 T N 1.791 115.990 114.554 -0.592 0.000 2.908 493 T HA 0.782 5.116 4.350 -0.027 0.000 0.290 493 T C -0.649 173.640 174.700 -0.685 0.000 1.034 493 T CA -0.829 61.005 62.100 -0.444 0.000 1.010 493 T CB 2.002 70.754 68.868 -0.193 0.000 1.068 493 T HN 0.712 nan 8.240 nan 0.000 0.481 494 T N 0.501 114.834 114.554 -0.368 0.000 2.885 494 T HA 0.385 4.720 4.350 -0.027 0.000 0.322 494 T C -1.712 172.943 174.700 -0.076 0.000 1.387 494 T CA -0.643 61.329 62.100 -0.215 0.000 1.041 494 T CB 1.604 70.403 68.868 -0.115 0.000 1.287 494 T HN 0.688 nan 8.240 nan 0.000 0.491 495 D N 2.047 122.424 120.400 -0.039 0.000 2.414 495 D HA 0.502 5.126 4.640 -0.027 0.000 0.242 495 D C 0.179 176.474 176.300 -0.007 0.000 1.129 495 D CA 0.203 54.191 54.000 -0.019 0.000 0.885 495 D CB 1.256 42.049 40.800 -0.012 0.000 1.198 495 D HN 0.720 nan 8.370 nan 0.000 0.437 496 A N 1.253 124.064 122.820 -0.015 0.000 2.316 496 A HA 0.452 4.756 4.320 -0.027 0.000 0.284 496 A C 1.017 178.589 177.584 -0.019 0.000 1.115 496 A CA -0.370 51.650 52.037 -0.028 0.000 0.812 496 A CB 0.502 19.461 19.000 -0.067 0.000 1.064 496 A HN 0.590 nan 8.150 nan 0.000 0.489 497 T N -1.645 112.902 114.554 -0.012 0.000 2.971 497 T HA 0.218 4.552 4.350 -0.027 0.000 0.252 497 T C 0.511 175.222 174.700 0.018 0.000 1.022 497 T CA 0.789 62.894 62.100 0.008 0.000 0.980 497 T CB -0.276 68.600 68.868 0.013 0.000 1.044 497 T HN 0.793 nan 8.240 nan 0.000 0.501 498 T N 1.311 115.865 114.554 -0.001 0.000 2.887 498 T HA 0.606 4.940 4.350 -0.027 0.000 0.288 498 T C -3.314 171.388 174.700 0.004 0.000 1.021 498 T CA -2.368 59.742 62.100 0.017 0.000 1.000 498 T CB 1.732 70.602 68.868 0.003 0.000 1.034 498 T HN -0.216 nan 8.240 nan 0.000 0.467 499 P HA 0.361 nan 4.420 nan 0.000 0.267 499 P C -0.900 176.415 177.300 0.025 0.000 1.209 499 P CA -0.050 63.132 63.100 0.137 0.000 0.763 499 P CB 0.127 32.010 31.700 0.305 0.000 0.816 500 I N 4.101 124.614 120.570 -0.094 0.000 2.512 500 I HA 0.345 4.499 4.170 -0.027 0.000 0.287 500 I C -0.043 176.079 176.117 0.008 0.000 1.069 500 I CA -0.696 60.506 61.300 -0.163 0.000 1.056 500 I CB 1.818 39.455 38.000 -0.605 0.000 1.229 500 I HN 0.121 nan 8.210 nan 0.000 0.429 501 I N 5.140 125.796 120.570 0.144 0.000 2.337 501 I HA 0.222 4.376 4.170 -0.027 0.000 0.291 501 I C 1.290 177.502 176.117 0.159 0.000 1.046 501 I CA 0.267 61.663 61.300 0.161 0.000 1.324 501 I CB 1.395 39.462 38.000 0.111 0.000 1.409 501 I HN 0.847 nan 8.210 nan 0.000 0.494 502 G N 5.315 114.030 108.800 -0.142 0.000 2.510 502 G HA2 0.025 3.969 3.960 -0.027 0.000 0.212 502 G HA3 0.025 3.969 3.960 -0.027 0.000 0.212 502 G C 0.357 175.133 174.900 -0.207 0.000 1.151 502 G CA 0.140 44.998 45.100 -0.404 0.000 0.817 502 G HN 0.633 nan 8.290 nan 0.000 0.534 503 N N -1.760 116.713 118.700 -0.378 0.000 2.598 503 N HA 0.468 5.192 4.740 -0.027 0.000 0.263 503 N C -2.068 173.139 175.510 -0.505 0.000 1.254 503 N CA -0.574 52.308 53.050 -0.280 0.000 0.863 503 N CB 2.601 41.091 38.487 0.006 0.000 1.586 503 N HN -0.133 nan 8.380 nan 0.000 0.491 504 V N 0.730 120.338 119.914 -0.511 0.000 2.709 504 V HA 0.862 4.966 4.120 -0.027 0.000 0.308 504 V C -0.090 176.001 176.094 -0.004 0.000 1.062 504 V CA -0.480 61.636 62.300 -0.306 0.000 0.901 504 V CB 1.605 33.207 31.823 -0.369 0.000 1.003 504 V HN 0.801 nan 8.190 nan 0.000 0.425 505 G N 4.652 113.487 108.800 0.058 0.000 2.731 505 G HA2 0.733 4.677 3.960 -0.027 0.000 0.298 505 G HA3 0.733 4.677 3.960 -0.027 0.000 0.298 505 G C -3.221 171.762 174.900 0.139 0.000 1.424 505 G CA -1.266 43.913 45.100 0.131 0.000 1.029 505 G HN 0.490 nan 8.290 nan 0.000 0.518 506 P HA 0.211 nan 4.420 nan 0.000 0.277 506 P C 0.196 177.613 177.300 0.195 0.000 1.276 506 P CA -0.323 62.859 63.100 0.137 0.000 0.788 506 P CB 1.261 33.005 31.700 0.074 0.000 1.114 507 M N -0.780 118.832 119.600 0.019 0.000 2.346 507 M HA 0.309 4.774 4.480 -0.027 0.000 0.280 507 M C 0.414 176.322 176.300 -0.654 0.000 1.075 507 M CA 0.277 55.467 55.300 -0.184 0.000 0.989 507 M CB -0.464 32.124 32.600 -0.019 0.000 1.447 507 M HN 0.444 nan 8.290 nan 0.000 0.511 508 M N 0.928 120.251 119.600 -0.461 0.000 2.265 508 M HA 0.598 5.062 4.480 -0.027 0.000 0.262 508 M C -2.144 174.037 176.300 -0.199 0.000 1.026 508 M CA -0.177 54.885 55.300 -0.396 0.000 0.987 508 M CB 1.925 34.384 32.600 -0.234 0.000 1.937 508 M HN 0.044 nan 8.290 nan 0.000 0.481 509 A N 3.757 126.504 122.820 -0.123 0.000 2.566 509 A HA 0.669 4.974 4.320 -0.027 0.000 0.290 509 A C -1.843 175.757 177.584 0.027 0.000 1.071 509 A CA -0.968 51.068 52.037 -0.002 0.000 0.658 509 A CB 1.675 20.723 19.000 0.081 0.000 1.285 509 A HN 0.857 nan 8.150 nan 0.000 0.427 510 K N 0.201 120.609 120.400 0.013 0.000 2.090 510 K HA 0.672 4.976 4.320 -0.027 0.000 0.249 510 K C -2.731 173.857 176.600 -0.019 0.000 0.995 510 K CA -1.636 54.653 56.287 0.002 0.000 0.914 510 K CB 0.331 32.829 32.500 -0.004 0.000 1.057 510 K HN 0.257 nan 8.250 nan 0.000 0.462 511 P HA -0.073 nan 4.420 nan 0.000 0.264 511 P C 0.515 177.766 177.300 -0.082 0.000 1.179 511 P CA 1.491 64.529 63.100 -0.103 0.000 0.763 511 P CB 0.512 32.152 31.700 -0.100 0.000 0.806 512 G N 0.761 109.499 108.800 -0.103 0.000 2.279 512 G HA2 -0.221 3.723 3.960 -0.027 0.000 0.223 512 G HA3 -0.221 3.723 3.960 -0.027 0.000 0.223 512 G C 0.107 174.970 174.900 -0.062 0.000 1.015 512 G CA -0.112 44.944 45.100 -0.074 0.000 0.621 512 G HN 0.550 nan 8.290 nan 0.000 0.506 513 V N 2.476 122.361 119.914 -0.049 0.000 2.715 513 V HA 0.455 4.559 4.120 -0.027 0.000 0.299 513 V C 1.036 177.110 176.094 -0.033 0.000 1.054 513 V CA 0.656 62.939 62.300 -0.028 0.000 1.077 513 V CB 1.415 33.242 31.823 0.006 0.000 0.972 513 V HN 0.336 nan 8.190 nan 0.000 0.484 514 T N 6.659 121.196 114.554 -0.029 0.000 2.794 514 T HA 0.491 4.825 4.350 -0.027 0.000 0.296 514 T C -0.006 174.696 174.700 0.002 0.000 0.949 514 T CA 0.072 62.156 62.100 -0.027 0.000 1.101 514 T CB 0.048 68.894 68.868 -0.036 0.000 0.905 514 T HN 0.587 nan 8.240 nan 0.000 0.516 515 I N 0.157 120.734 120.570 0.012 0.000 2.863 515 I HA 0.715 4.869 4.170 -0.027 0.000 0.311 515 I C -0.305 175.801 176.117 -0.018 0.000 1.026 515 I CA -0.880 60.444 61.300 0.041 0.000 1.077 515 I CB 2.069 40.133 38.000 0.107 0.000 1.262 515 I HN 0.287 nan 8.210 nan 0.000 0.461 516 T N 5.041 119.585 114.554 -0.018 0.000 2.770 516 T HA 0.581 4.915 4.350 -0.027 0.000 0.283 516 T C -0.209 174.426 174.700 -0.109 0.000 0.988 516 T CA -0.177 61.885 62.100 -0.063 0.000 0.957 516 T CB 0.807 69.656 68.868 -0.032 0.000 0.930 516 T HN 0.360 nan 8.240 nan 0.000 0.443 517 I N 3.681 124.142 120.570 -0.182 0.000 2.355 517 I HA 0.357 4.511 4.170 -0.027 0.000 0.288 517 I C -0.406 175.635 176.117 -0.127 0.000 0.999 517 I CA -0.716 60.439 61.300 -0.241 0.000 1.163 517 I CB 1.266 39.029 38.000 -0.396 0.000 1.316 517 I HN 0.475 nan 8.210 nan 0.000 0.454 518 D N 4.837 125.174 120.400 -0.105 0.000 2.342 518 D HA 0.769 5.393 4.640 -0.027 0.000 0.243 518 D C 0.139 176.317 176.300 -0.204 0.000 1.019 518 D CA -0.070 53.896 54.000 -0.057 0.000 0.864 518 D CB 2.633 43.382 40.800 -0.084 0.000 1.315 518 D HN 0.764 nan 8.370 nan 0.000 0.468 519 G N 0.587 109.214 108.800 -0.288 0.000 2.393 519 G HA2 0.320 4.264 3.960 -0.027 0.000 0.264 519 G HA3 0.320 4.264 3.960 -0.027 0.000 0.264 519 G C -1.335 173.206 174.900 -0.599 0.000 1.221 519 G CA -0.611 44.189 45.100 -0.499 0.000 0.912 519 G HN 0.269 nan 8.290 nan 0.000 0.483 520 R N -0.975 119.177 120.500 -0.580 0.000 2.808 520 R HA 0.648 4.972 4.340 -0.027 0.000 0.272 520 R C 0.605 176.569 176.300 -0.560 0.000 0.995 520 R CA -0.045 55.797 56.100 -0.430 0.000 0.917 520 R CB 1.225 31.527 30.300 0.004 0.000 1.217 520 R HN 2.172 nan 8.270 nan 0.000 0.471 521 G N 0.709 109.319 108.800 -0.316 0.000 2.148 521 G HA2 -0.294 3.650 3.960 -0.027 0.000 0.254 521 G HA3 -0.294 3.650 3.960 -0.027 0.000 0.254 521 G C 0.701 175.629 174.900 0.046 0.000 0.981 521 G CA 0.504 45.533 45.100 -0.117 0.000 0.670 521 G HN 0.590 nan 8.290 nan 0.000 0.528 522 F N 0.988 120.967 119.950 0.049 0.000 2.293 522 F HA 0.261 4.772 4.527 -0.026 0.000 0.300 522 F C 2.122 178.181 175.800 0.433 0.000 1.086 522 F CA 0.910 58.984 58.000 0.124 0.000 1.375 522 F CB 0.025 38.879 39.000 -0.243 0.000 1.045 522 F HN 0.866 nan 8.300 nan 0.000 0.516 523 G N 0.142 109.213 108.800 0.452 0.000 2.795 523 G HA2 -0.232 3.712 3.960 -0.027 0.000 0.664 523 G HA3 -0.232 3.712 3.960 -0.027 0.000 0.664 523 G C 0.353 175.512 174.900 0.432 0.000 1.381 523 G CA -0.290 45.018 45.100 0.345 0.000 0.853 523 G HN 0.101 nan 8.290 nan 0.000 0.545 524 S N 0.019 115.852 115.700 0.221 0.000 2.524 524 S HA 0.406 4.860 4.470 -0.027 0.000 0.216 524 S C 1.202 175.823 174.600 0.035 0.000 0.987 524 S CA 0.893 59.201 58.200 0.180 0.000 0.909 524 S CB 0.561 63.819 63.200 0.096 0.000 0.781 524 S HN 1.475 nan 8.310 nan 0.000 0.521 525 G N 1.377 110.100 108.800 -0.128 0.000 2.371 525 G HA2 0.447 4.391 3.960 -0.027 0.000 0.326 525 G HA3 0.447 4.391 3.960 -0.027 0.000 0.326 525 G C -0.719 173.701 174.900 -0.800 0.000 1.127 525 G CA -0.717 44.198 45.100 -0.309 0.000 0.885 525 G HN 0.155 nan 8.290 nan 0.000 0.477 526 K N 1.191 121.111 120.400 -0.800 0.000 2.447 526 K HA 0.220 4.524 4.320 -0.027 0.000 0.281 526 K C 0.993 176.903 176.600 -1.149 0.000 1.031 526 K CA 0.338 55.905 56.287 -1.199 0.000 1.019 526 K CB 1.056 33.255 32.500 -0.502 0.000 0.918 526 K HN 0.538 nan 8.250 nan 0.000 0.476 527 G N 1.903 109.625 108.800 -1.795 0.000 3.227 527 G HA2 0.280 4.224 3.960 -0.027 0.000 0.171 527 G HA3 0.280 4.224 3.960 -0.027 0.000 0.171 527 G C -0.637 174.053 174.900 -0.351 0.000 1.463 527 G CA -0.153 44.494 45.100 -0.755 0.000 1.016 527 G HN 0.502 nan 8.290 nan 0.000 0.594 528 T N -0.565 113.954 114.554 -0.058 0.000 2.912 528 T HA 0.551 4.886 4.350 -0.027 0.000 0.299 528 T C -1.116 173.501 174.700 -0.139 0.000 1.052 528 T CA -0.267 61.740 62.100 -0.156 0.000 0.996 528 T CB 2.193 70.859 68.868 -0.336 0.000 1.070 528 T HN 0.305 nan 8.240 nan 0.000 0.465 529 V N 2.833 122.600 119.914 -0.244 0.000 2.555 529 V HA 0.549 4.653 4.120 -0.027 0.000 0.302 529 V C -1.386 174.490 176.094 -0.364 0.000 1.038 529 V CA -0.881 61.282 62.300 -0.227 0.000 0.887 529 V CB 1.251 32.994 31.823 -0.134 0.000 0.991 529 V HN 0.839 nan 8.190 nan 0.000 0.434 530 Y N 3.204 123.411 120.300 -0.156 0.000 2.393 530 Y HA 0.620 5.154 4.550 -0.027 0.000 0.341 530 Y C -0.498 175.224 175.900 -0.296 0.000 0.988 530 Y CA -0.710 57.339 58.100 -0.085 0.000 1.078 530 Y CB 1.850 40.285 38.460 -0.041 0.000 1.203 530 Y HN 0.518 nan 8.280 nan 0.000 0.453 531 F N 2.497 122.496 119.950 0.082 0.000 2.311 531 F HA 0.518 5.029 4.527 -0.027 0.000 0.371 531 F C 0.944 176.870 175.800 0.210 0.000 1.083 531 F CA -0.194 57.817 58.000 0.020 0.000 1.113 531 F CB 0.768 39.629 39.000 -0.233 0.000 1.349 531 F HN 0.819 nan 8.300 nan 0.000 0.470 532 G N 2.347 111.366 108.800 0.364 0.000 2.561 532 G HA2 -0.381 3.563 3.960 -0.027 0.000 0.289 532 G HA3 -0.381 3.563 3.960 -0.027 0.000 0.289 532 G C 1.022 176.069 174.900 0.245 0.000 1.169 532 G CA 0.432 45.733 45.100 0.335 0.000 0.980 532 G HN 0.782 nan 8.290 nan 0.000 0.550 533 T N -1.908 112.784 114.554 0.229 0.000 3.122 533 T HA 0.455 4.789 4.350 -0.027 0.000 0.250 533 T C 0.791 175.654 174.700 0.272 0.000 1.067 533 T CA 1.294 63.513 62.100 0.199 0.000 0.966 533 T CB 0.097 69.040 68.868 0.125 0.000 1.002 533 T HN 0.741 nan 8.240 nan 0.000 0.542 534 T N 3.247 117.968 114.554 0.279 0.000 2.727 534 T HA 0.647 4.981 4.350 -0.027 0.000 0.298 534 T C 0.286 175.096 174.700 0.183 0.000 0.942 534 T CA -0.560 61.660 62.100 0.200 0.000 0.997 534 T CB 0.822 69.775 68.868 0.142 0.000 0.917 534 T HN 0.510 nan 8.240 nan 0.000 0.487 535 A N 3.789 126.661 122.820 0.087 0.000 2.363 535 A HA 0.618 4.922 4.320 -0.027 0.000 0.270 535 A C -0.084 177.426 177.584 -0.123 0.000 1.121 535 A CA -0.489 51.433 52.037 -0.191 0.000 0.800 535 A CB 0.341 19.238 19.000 -0.173 0.000 1.052 535 A HN 0.679 nan 8.150 nan 0.000 0.493 536 V N 2.249 122.069 119.914 -0.157 0.000 2.540 536 V HA 0.734 4.838 4.120 -0.027 0.000 0.302 536 V C 0.291 176.323 176.094 -0.103 0.000 1.035 536 V CA -0.271 61.984 62.300 -0.075 0.000 0.873 536 V CB 1.687 33.515 31.823 0.009 0.000 0.992 536 V HN 1.059 nan 8.190 nan 0.000 0.428 537 T N 2.107 116.612 114.554 -0.081 0.000 2.812 537 T HA 0.689 5.023 4.350 -0.027 0.000 0.294 537 T C 0.721 175.383 174.700 -0.063 0.000 1.159 537 T CA 0.879 62.928 62.100 -0.086 0.000 1.008 537 T CB 1.488 70.291 68.868 -0.109 0.000 1.289 537 T HN 1.466 nan 8.240 nan 0.000 0.514 538 G N 1.779 110.536 108.800 -0.073 0.000 2.698 538 G HA2 -0.336 3.608 3.960 -0.027 0.000 0.337 538 G HA3 -0.336 3.608 3.960 -0.027 0.000 0.337 538 G C 1.510 176.387 174.900 -0.039 0.000 1.196 538 G CA 1.391 46.454 45.100 -0.062 0.000 0.965 538 G HN 1.546 nan 8.290 nan 0.000 0.550 539 A N -0.436 122.362 122.820 -0.037 0.000 1.972 539 A HA 0.073 4.377 4.320 -0.027 0.000 0.219 539 A C 1.859 179.427 177.584 -0.027 0.000 1.169 539 A CA 2.333 54.352 52.037 -0.030 0.000 0.635 539 A CB -0.392 18.589 19.000 -0.032 0.000 0.810 539 A HN 0.628 nan 8.150 nan 0.000 0.446 540 D N -0.515 119.866 120.400 -0.032 0.000 2.349 540 D HA 0.099 4.723 4.640 -0.027 0.000 0.224 540 D C 0.096 176.386 176.300 -0.017 0.000 1.029 540 D CA 0.426 54.405 54.000 -0.035 0.000 0.879 540 D CB 0.091 40.860 40.800 -0.052 0.000 0.906 540 D HN 0.419 nan 8.370 nan 0.000 0.528 541 I N 1.575 122.148 120.570 0.005 0.000 2.313 541 I HA 0.007 4.161 4.170 -0.027 0.000 0.286 541 I C 1.530 177.666 176.117 0.032 0.000 1.091 541 I CA -0.417 60.908 61.300 0.042 0.000 1.216 541 I CB 1.771 39.840 38.000 0.115 0.000 1.434 541 I HN -0.285 nan 8.210 nan 0.000 0.487 542 V N 5.542 125.461 119.914 0.007 0.000 2.380 542 V HA -0.194 3.910 4.120 -0.027 0.000 0.251 542 V C 1.068 177.173 176.094 0.019 0.000 1.063 542 V CA 1.899 64.200 62.300 0.001 0.000 1.055 542 V CB -0.316 31.497 31.823 -0.017 0.000 0.657 542 V HN 0.832 nan 8.190 nan 0.000 0.455 543 A N -2.203 120.638 122.820 0.034 0.000 2.594 543 A HA 0.643 4.947 4.320 -0.027 0.000 0.295 543 A C -1.952 175.703 177.584 0.118 0.000 1.071 543 A CA -0.404 51.669 52.037 0.059 0.000 0.685 543 A CB 1.705 20.715 19.000 0.016 0.000 1.285 543 A HN 0.240 nan 8.150 nan 0.000 0.405 544 W N 2.367 123.645 121.300 -0.037 0.000 3.211 544 W HA 0.559 5.203 4.660 -0.026 0.000 0.335 544 W C -1.185 175.341 176.519 0.012 0.000 1.113 544 W CA -0.276 57.050 57.345 -0.032 0.000 1.235 544 W CB 1.714 31.145 29.460 -0.050 0.000 1.365 544 W HN 1.076 nan 8.180 nan 0.000 0.476 545 E N 1.436 121.713 120.200 0.128 0.000 2.449 545 E HA 0.185 4.519 4.350 -0.027 0.000 0.278 545 E C -0.510 176.190 176.600 0.166 0.000 1.059 545 E CA -0.619 55.920 56.400 0.233 0.000 0.854 545 E CB 1.343 31.119 29.700 0.127 0.000 1.465 545 E HN 0.130 nan 8.360 nan 0.000 0.462 546 D N -0.233 120.266 120.400 0.165 0.000 2.221 546 D HA -0.128 4.496 4.640 -0.027 0.000 0.204 546 D C 1.482 177.746 176.300 -0.061 0.000 0.982 546 D CA 2.430 56.494 54.000 0.107 0.000 0.857 546 D CB 0.205 41.033 40.800 0.047 0.000 0.934 546 D HN 0.542 nan 8.370 nan 0.000 0.475 547 T N -3.982 110.562 114.554 -0.017 0.000 3.040 547 T HA 0.192 4.526 4.350 -0.027 0.000 0.266 547 T C 0.439 175.184 174.700 0.076 0.000 1.005 547 T CA -0.572 61.463 62.100 -0.109 0.000 0.906 547 T CB 0.527 69.355 68.868 -0.067 0.000 1.082 547 T HN 0.047 nan 8.240 nan 0.000 0.531 548 Q N 0.326 120.220 119.800 0.157 0.000 2.295 548 Q HA 0.617 4.941 4.340 -0.027 0.000 0.268 548 Q C -2.079 173.823 176.000 -0.164 0.000 1.010 548 Q CA -0.731 55.096 55.803 0.040 0.000 0.856 548 Q CB 2.036 30.764 28.738 -0.016 0.000 1.349 548 Q HN 0.442 nan 8.270 nan 0.000 0.412 549 I N 2.850 123.208 120.570 -0.353 0.000 2.433 549 I HA 0.365 4.519 4.170 -0.027 0.000 0.292 549 I C -0.621 175.344 176.117 -0.254 0.000 1.001 549 I CA -0.668 60.345 61.300 -0.480 0.000 1.119 549 I CB 2.103 39.551 38.000 -0.919 0.000 1.289 549 I HN 0.505 nan 8.210 nan 0.000 0.438 550 Q N 5.034 124.747 119.800 -0.144 0.000 2.333 550 Q HA 0.701 5.025 4.340 -0.027 0.000 0.267 550 Q C -1.267 174.695 176.000 -0.063 0.000 1.012 550 Q CA -0.621 55.127 55.803 -0.091 0.000 0.824 550 Q CB 3.433 32.138 28.738 -0.057 0.000 1.290 550 Q HN 0.477 nan 8.270 nan 0.000 0.449 551 V N 2.073 121.956 119.914 -0.051 0.000 3.049 551 V HA 0.447 4.551 4.120 -0.027 0.000 0.309 551 V C -1.536 174.537 176.094 -0.034 0.000 1.148 551 V CA -0.763 61.524 62.300 -0.023 0.000 0.990 551 V CB 2.430 34.253 31.823 -0.000 0.000 1.039 551 V HN 0.663 nan 8.190 nan 0.000 0.430 552 K N 4.990 125.353 120.400 -0.062 0.000 2.174 552 K HA 0.549 4.853 4.320 -0.027 0.000 0.275 552 K C -0.529 175.930 176.600 -0.236 0.000 1.015 552 K CA -0.436 55.784 56.287 -0.112 0.000 0.933 552 K CB 1.542 33.982 32.500 -0.101 0.000 1.025 552 K HN 0.590 nan 8.250 nan 0.000 0.463 553 I N 5.721 126.097 120.570 -0.323 0.000 2.598 553 I HA 0.025 4.179 4.170 -0.027 0.000 0.284 553 I C -1.523 174.283 176.117 -0.518 0.000 1.140 553 I CA -1.617 59.289 61.300 -0.656 0.000 1.420 553 I CB 0.257 38.002 38.000 -0.425 0.000 1.387 553 I HN 0.389 nan 8.210 nan 0.000 0.553 554 P HA 0.058 nan 4.420 nan 0.000 0.273 554 P C -0.678 176.457 177.300 -0.275 0.000 1.250 554 P CA -0.551 62.339 63.100 -0.350 0.000 0.793 554 P CB 0.748 32.265 31.700 -0.306 0.000 1.011 555 A N 1.402 124.124 122.820 -0.163 0.000 3.037 555 A HA 0.399 4.704 4.320 -0.027 0.000 0.272 555 A C 0.609 178.145 177.584 -0.080 0.000 1.723 555 A CA -0.386 51.588 52.037 -0.105 0.000 1.413 555 A CB -1.502 17.460 19.000 -0.065 0.000 1.112 555 A HN 0.388 nan 8.150 nan 0.000 0.606 556 V N -1.001 118.844 119.914 -0.115 0.000 2.850 556 V HA 0.696 4.800 4.120 -0.027 0.000 0.315 556 V C -2.569 173.549 176.094 0.040 0.000 1.064 556 V CA -2.648 59.624 62.300 -0.046 0.000 0.979 556 V CB 0.723 32.439 31.823 -0.177 0.000 1.039 556 V HN 0.435 nan 8.190 nan 0.000 0.452 557 P HA 0.203 nan 4.420 nan 0.000 0.269 557 P C 0.350 177.792 177.300 0.236 0.000 1.205 557 P CA 0.645 63.844 63.100 0.165 0.000 0.780 557 P CB 0.118 31.919 31.700 0.170 0.000 0.858 558 G N 0.340 109.238 108.800 0.163 0.000 2.398 558 G HA2 0.494 4.438 3.960 -0.027 0.000 0.246 558 G HA3 0.494 4.438 3.960 -0.027 0.000 0.246 558 G C 0.089 175.111 174.900 0.204 0.000 1.289 558 G CA 0.408 45.611 45.100 0.171 0.000 0.869 558 G HN 0.778 nan 8.290 nan 0.000 0.543 559 G N 0.342 109.292 108.800 0.251 0.000 2.343 559 G HA2 0.335 4.279 3.960 -0.027 0.000 0.289 559 G HA3 0.335 4.279 3.960 -0.027 0.000 0.289 559 G C -1.427 173.549 174.900 0.128 0.000 1.295 559 G CA -0.956 44.203 45.100 0.099 0.000 0.869 559 G HN 0.591 nan 8.290 nan 0.000 0.522 560 I N 0.749 121.285 120.570 -0.056 0.000 2.336 560 I HA 0.557 4.711 4.170 -0.027 0.000 0.292 560 I C -0.809 175.259 176.117 -0.083 0.000 0.991 560 I CA -0.802 60.524 61.300 0.044 0.000 1.227 560 I CB 0.699 38.705 38.000 0.010 0.000 1.366 560 I HN 0.447 nan 8.210 nan 0.000 0.466 561 Y N 3.102 123.544 120.300 0.237 0.000 2.536 561 Y HA 0.389 4.923 4.550 -0.027 0.000 0.347 561 Y C 0.177 176.194 175.900 0.196 0.000 1.000 561 Y CA -0.947 57.292 58.100 0.232 0.000 1.051 561 Y CB 1.575 40.239 38.460 0.340 0.000 1.259 561 Y HN 0.443 nan 8.280 nan 0.000 0.468 562 D N 2.708 123.264 120.400 0.259 0.000 2.225 562 D HA 0.384 5.008 4.640 -0.027 0.000 0.248 562 D C -0.380 175.956 176.300 0.060 0.000 1.096 562 D CA 0.048 54.134 54.000 0.143 0.000 0.863 562 D CB 1.813 42.661 40.800 0.079 0.000 1.156 562 D HN 0.368 nan 8.370 nan 0.000 0.450 563 I N 1.575 122.139 120.570 -0.011 0.000 2.498 563 I HA 0.428 4.582 4.170 -0.027 0.000 0.301 563 I C 0.350 176.417 176.117 -0.082 0.000 0.984 563 I CA -0.631 60.530 61.300 -0.232 0.000 1.204 563 I CB 1.668 39.449 38.000 -0.365 0.000 1.362 563 I HN 0.090 nan 8.210 nan 0.000 0.471 564 R N 3.683 124.135 120.500 -0.080 0.000 2.594 564 R HA 0.617 4.941 4.340 -0.027 0.000 0.265 564 R C -2.161 174.192 176.300 0.088 0.000 1.070 564 R CA -0.522 55.595 56.100 0.028 0.000 0.909 564 R CB 2.286 32.607 30.300 0.035 0.000 1.243 564 R HN 0.398 nan 8.270 nan 0.000 0.455 565 V N 2.408 122.360 119.914 0.064 0.000 2.581 565 V HA 0.781 4.885 4.120 -0.027 0.000 0.303 565 V C -0.483 175.735 176.094 0.208 0.000 1.041 565 V CA -0.572 61.765 62.300 0.062 0.000 0.907 565 V CB 1.711 33.422 31.823 -0.187 0.000 0.994 565 V HN 0.887 nan 8.190 nan 0.000 0.442 566 A N 3.988 126.977 122.820 0.282 0.000 2.318 566 A HA 0.728 5.032 4.320 -0.027 0.000 0.317 566 A C -0.051 177.698 177.584 0.275 0.000 1.159 566 A CA -0.775 51.422 52.037 0.266 0.000 0.799 566 A CB 0.626 19.805 19.000 0.298 0.000 1.194 566 A HN 0.952 nan 8.150 nan 0.000 0.479 567 N N 1.974 120.830 118.700 0.260 0.000 2.294 567 N HA 0.327 5.051 4.740 -0.027 0.000 0.248 567 N C 1.118 176.641 175.510 0.022 0.000 1.300 567 N CA 0.160 53.362 53.050 0.254 0.000 0.925 567 N CB 0.305 38.948 38.487 0.260 0.000 1.188 567 N HN 0.552 nan 8.380 nan 0.000 0.512 568 A N -0.965 121.792 122.820 -0.104 0.000 2.076 568 A HA 0.022 4.326 4.320 -0.027 0.000 0.220 568 A C 1.922 179.468 177.584 -0.063 0.000 1.160 568 A CA 1.809 53.753 52.037 -0.155 0.000 0.653 568 A CB -1.308 17.578 19.000 -0.190 0.000 0.801 568 A HN 0.877 nan 8.150 nan 0.000 0.455 569 A N -2.098 120.715 122.820 -0.013 0.000 2.251 569 A HA 0.432 4.736 4.320 -0.027 0.000 0.209 569 A C 1.748 179.344 177.584 0.020 0.000 1.187 569 A CA 1.111 53.150 52.037 0.003 0.000 0.823 569 A CB -0.762 18.248 19.000 0.015 0.000 0.846 569 A HN 1.813 nan 8.150 nan 0.000 0.486 570 G N -1.850 106.971 108.800 0.035 0.000 2.175 570 G HA2 0.064 4.008 3.960 -0.027 0.000 0.244 570 G HA3 0.064 4.008 3.960 -0.027 0.000 0.244 570 G C 0.443 175.384 174.900 0.069 0.000 0.982 570 G CA 0.167 45.300 45.100 0.056 0.000 0.641 570 G HN 1.616 nan 8.290 nan 0.000 0.527 571 A N 0.270 123.133 122.820 0.071 0.000 2.451 571 A HA 0.793 5.097 4.320 -0.027 0.000 0.266 571 A C 0.821 178.464 177.584 0.098 0.000 1.119 571 A CA 1.147 53.226 52.037 0.070 0.000 0.786 571 A CB 0.392 19.432 19.000 0.067 0.000 1.061 571 A HN 2.044 nan 8.150 nan 0.000 0.503 572 A N 2.880 125.746 122.820 0.076 0.000 2.295 572 A HA 0.712 5.016 4.320 -0.027 0.000 0.318 572 A C 0.776 178.399 177.584 0.065 0.000 1.134 572 A CA 0.109 52.195 52.037 0.082 0.000 0.827 572 A CB 0.431 19.450 19.000 0.030 0.000 1.136 572 A HN 1.670 nan 8.150 nan 0.000 0.493 573 S N 1.639 117.387 115.700 0.080 0.000 2.713 573 S HA 0.388 4.842 4.470 -0.027 0.000 0.277 573 S C 0.268 174.890 174.600 0.035 0.000 1.168 573 S CA -0.641 57.599 58.200 0.066 0.000 0.994 573 S CB 0.294 63.563 63.200 0.115 0.000 1.054 573 S HN 0.949 nan 8.310 nan 0.000 0.555 574 N N 0.083 118.799 118.700 0.027 0.000 2.381 574 N HA 0.040 4.764 4.740 -0.027 0.000 0.241 574 N C -0.486 175.056 175.510 0.054 0.000 1.279 574 N CA -0.128 52.938 53.050 0.026 0.000 0.896 574 N CB -0.090 38.410 38.487 0.023 0.000 1.118 574 N HN 0.699 nan 8.380 nan 0.000 0.438 575 I N 0.815 121.410 120.570 0.042 0.000 2.395 575 I HA 0.041 4.195 4.170 -0.027 0.000 0.289 575 I C -0.444 175.733 176.117 0.100 0.000 1.023 575 I CA -0.607 60.725 61.300 0.053 0.000 1.350 575 I CB 0.340 38.351 38.000 0.018 0.000 1.409 575 I HN 0.485 nan 8.210 nan 0.000 0.507 576 Y N 7.128 127.428 120.300 0.000 0.000 2.417 576 Y HA 0.176 4.710 4.550 -0.027 0.000 0.336 576 Y C 0.222 176.152 175.900 0.049 0.000 0.961 576 Y CA -0.781 57.335 58.100 0.025 0.000 1.215 576 Y CB 0.343 38.812 38.460 0.014 0.000 1.120 576 Y HN 0.611 nan 8.280 nan 0.000 0.499 577 D N 2.899 123.260 120.400 -0.066 0.000 2.529 577 D HA 0.101 4.725 4.640 -0.027 0.000 0.273 577 D C -0.073 176.279 176.300 0.087 0.000 1.197 577 D CA -0.462 53.562 54.000 0.039 0.000 1.070 577 D CB 0.659 41.453 40.800 -0.011 0.000 1.134 577 D HN 0.725 nan 8.370 nan 0.000 0.590 578 N N -1.600 117.168 118.700 0.114 0.000 2.776 578 N HA -0.219 4.505 4.740 -0.027 0.000 0.249 578 N C -1.208 174.404 175.510 0.169 0.000 1.111 578 N CA -0.171 52.941 53.050 0.103 0.000 0.711 578 N CB -1.291 37.215 38.487 0.033 0.000 1.065 578 N HN 0.384 nan 8.380 nan 0.000 0.556 579 F N 2.051 122.102 119.950 0.168 0.000 2.410 579 F HA 0.347 4.858 4.527 -0.027 0.000 0.348 579 F C 0.514 176.449 175.800 0.225 0.000 1.106 579 F CA -0.203 57.925 58.000 0.212 0.000 1.163 579 F CB 0.919 40.079 39.000 0.266 0.000 1.129 579 F HN 0.071 nan 8.300 nan 0.000 0.516 580 E N 5.211 125.149 120.200 -0.437 0.000 2.133 580 E HA 0.420 4.754 4.350 -0.027 0.000 0.274 580 E C -1.576 174.970 176.600 -0.089 0.000 0.930 580 E CA -0.768 55.562 56.400 -0.116 0.000 0.770 580 E CB 1.419 31.037 29.700 -0.136 0.000 1.104 580 E HN 0.497 nan 8.360 nan 0.000 0.403 581 V N 6.350 126.411 119.914 0.246 0.000 2.406 581 V HA 0.222 4.326 4.120 -0.027 0.000 0.272 581 V C 0.318 176.484 176.094 0.119 0.000 1.043 581 V CA -0.481 61.945 62.300 0.210 0.000 0.915 581 V CB 0.914 32.859 31.823 0.205 0.000 0.988 581 V HN 0.684 nan 8.190 nan 0.000 0.466 582 L N 4.025 125.277 121.223 0.049 0.000 2.375 582 L HA 0.269 4.594 4.340 -0.027 0.000 0.271 582 L C 1.685 178.577 176.870 0.036 0.000 1.107 582 L CA -0.199 54.658 54.840 0.029 0.000 0.806 582 L CB 1.199 43.258 42.059 0.000 0.000 1.146 582 L HN 0.663 nan 8.230 nan 0.000 0.447 583 T N 0.792 115.367 114.554 0.035 0.000 2.929 583 T HA 0.063 4.397 4.350 -0.027 0.000 0.271 583 T C 0.652 175.364 174.700 0.020 0.000 1.085 583 T CA 1.047 63.166 62.100 0.032 0.000 1.125 583 T CB -0.017 68.869 68.868 0.030 0.000 0.874 583 T HN 0.905 nan 8.240 nan 0.000 0.494 584 G N -0.201 108.608 108.800 0.015 0.000 2.335 584 G HA2 0.290 4.235 3.960 -0.027 0.000 0.291 584 G HA3 0.290 4.235 3.960 -0.027 0.000 0.291 584 G C -2.116 172.789 174.900 0.008 0.000 1.261 584 G CA -0.880 44.226 45.100 0.010 0.000 0.871 584 G HN 0.047 nan 8.290 nan 0.000 0.491 585 D N 0.569 120.974 120.400 0.008 0.000 2.368 585 D HA 0.317 4.941 4.640 -0.027 0.000 0.240 585 D C -0.202 176.105 176.300 0.012 0.000 1.169 585 D CA 0.461 54.465 54.000 0.006 0.000 0.906 585 D CB 0.858 41.663 40.800 0.008 0.000 1.187 585 D HN 0.159 nan 8.370 nan 0.000 0.435 586 Q N 0.450 120.254 119.800 0.007 0.000 2.306 586 Q HA 0.510 4.834 4.340 -0.027 0.000 0.265 586 Q C -0.326 175.697 176.000 0.037 0.000 1.022 586 Q CA -0.925 54.890 55.803 0.020 0.000 0.853 586 Q CB 2.291 31.030 28.738 0.001 0.000 1.327 586 Q HN 0.337 nan 8.270 nan 0.000 0.449 587 V N -1.719 118.237 119.914 0.069 0.000 2.962 587 V HA 0.717 4.821 4.120 -0.027 0.000 0.313 587 V C -0.239 175.936 176.094 0.135 0.000 1.099 587 V CA -0.858 61.502 62.300 0.100 0.000 0.971 587 V CB 1.971 33.858 31.823 0.107 0.000 1.028 587 V HN 0.663 nan 8.190 nan 0.000 0.430 588 T N 2.671 117.333 114.554 0.180 0.000 2.743 588 T HA 0.627 4.961 4.350 -0.027 0.000 0.293 588 T C -0.182 174.640 174.700 0.202 0.000 0.945 588 T CA -0.220 62.013 62.100 0.223 0.000 1.030 588 T CB 1.163 70.223 68.868 0.320 0.000 0.912 588 T HN 0.684 nan 8.240 nan 0.000 0.483 589 V N 3.820 123.842 119.914 0.180 0.000 2.547 589 V HA 0.509 4.613 4.120 -0.027 0.000 0.299 589 V C 0.323 176.445 176.094 0.048 0.000 1.040 589 V CA -1.102 61.215 62.300 0.027 0.000 0.913 589 V CB 1.809 33.531 31.823 -0.169 0.000 0.992 589 V HN 0.740 nan 8.190 nan 0.000 0.449 590 R N 3.118 123.609 120.500 -0.015 0.000 2.229 590 R HA 0.484 4.809 4.340 -0.027 0.000 0.328 590 R C -1.542 174.747 176.300 -0.018 0.000 1.009 590 R CA -0.296 55.879 56.100 0.125 0.000 0.864 590 R CB 0.505 30.905 30.300 0.167 0.000 1.085 590 R HN 0.539 nan 8.270 nan 0.000 0.453 591 F N 3.942 123.980 119.950 0.147 0.000 2.420 591 F HA 0.398 4.909 4.527 -0.027 0.000 0.342 591 F C -0.247 175.663 175.800 0.183 0.000 1.113 591 F CA -0.656 57.440 58.000 0.161 0.000 1.059 591 F CB 2.003 41.146 39.000 0.239 0.000 1.128 591 F HN 0.113 nan 8.300 nan 0.000 0.475 592 V N 5.233 125.273 119.914 0.210 0.000 2.531 592 V HA 0.440 4.544 4.120 -0.027 0.000 0.301 592 V C -0.903 175.129 176.094 -0.103 0.000 1.034 592 V CA -0.747 61.531 62.300 -0.036 0.000 0.865 592 V CB 2.000 33.619 31.823 -0.340 0.000 0.995 592 V HN 0.569 nan 8.190 nan 0.000 0.424 593 I N 5.126 125.566 120.570 -0.216 0.000 2.418 593 I HA 0.561 4.715 4.170 -0.027 0.000 0.287 593 I C -0.228 175.837 176.117 -0.087 0.000 1.008 593 I CA 0.120 61.226 61.300 -0.323 0.000 1.104 593 I CB 1.376 38.888 38.000 -0.814 0.000 1.264 593 I HN 0.572 nan 8.210 nan 0.000 0.438 594 N N 5.072 123.752 118.700 -0.034 0.000 2.476 594 N HA 0.301 5.025 4.740 -0.027 0.000 0.275 594 N C -0.014 175.529 175.510 0.055 0.000 1.190 594 N CA -0.336 52.719 53.050 0.009 0.000 0.977 594 N CB 0.849 39.340 38.487 0.007 0.000 1.200 594 N HN 0.617 nan 8.380 nan 0.000 0.515 595 N N -1.013 117.695 118.700 0.012 0.000 2.725 595 N HA -0.201 4.523 4.740 -0.027 0.000 0.249 595 N C -1.048 174.436 175.510 -0.044 0.000 1.103 595 N CA 0.820 53.869 53.050 -0.002 0.000 0.707 595 N CB -1.071 37.458 38.487 0.071 0.000 1.043 595 N HN 0.632 nan 8.380 nan 0.000 0.553 596 A N 0.275 123.037 122.820 -0.096 0.000 2.910 596 A HA 0.466 4.770 4.320 -0.027 0.000 0.316 596 A C 0.629 178.082 177.584 -0.219 0.000 1.493 596 A CA -0.110 51.739 52.037 -0.313 0.000 1.150 596 A CB -0.209 18.627 19.000 -0.273 0.000 1.159 596 A HN 0.289 nan 8.150 nan 0.000 0.526 597 T N 0.482 114.874 114.554 -0.271 0.000 2.832 597 T HA 0.575 4.909 4.350 -0.027 0.000 0.296 597 T C 0.321 175.027 174.700 0.009 0.000 0.968 597 T CA 0.032 62.074 62.100 -0.095 0.000 1.107 597 T CB 0.995 69.832 68.868 -0.053 0.000 0.916 597 T HN 0.736 nan 8.240 nan 0.000 0.517 598 T N -0.319 114.406 114.554 0.285 0.000 2.916 598 T HA 0.806 5.140 4.350 -0.027 0.000 0.292 598 T C 0.228 175.019 174.700 0.150 0.000 1.064 598 T CA -0.863 61.338 62.100 0.167 0.000 1.011 598 T CB 1.535 70.554 68.868 0.251 0.000 1.152 598 T HN 0.969 nan 8.240 nan 0.000 0.510 599 A N 1.660 124.523 122.820 0.073 0.000 2.275 599 A HA 0.657 4.961 4.320 -0.027 0.000 0.282 599 A C 0.914 178.525 177.584 0.045 0.000 1.275 599 A CA -0.977 51.089 52.037 0.049 0.000 0.842 599 A CB -0.475 18.541 19.000 0.028 0.000 1.280 599 A HN 1.415 nan 8.150 nan 0.000 0.508 600 L N -1.719 119.520 121.223 0.027 0.000 3.036 600 L HA 0.382 4.706 4.340 -0.027 0.000 0.304 600 L C 0.880 177.768 176.870 0.030 0.000 1.203 600 L CA 0.452 55.303 54.840 0.019 0.000 1.194 600 L CB -1.769 40.298 42.059 0.014 0.000 1.517 600 L HN 1.482 nan 8.230 nan 0.000 0.423 601 G N 1.334 110.160 108.800 0.043 0.000 2.147 601 G HA2 -0.324 3.620 3.960 -0.027 0.000 0.244 601 G HA3 -0.324 3.620 3.960 -0.027 0.000 0.244 601 G C 0.114 175.064 174.900 0.084 0.000 1.005 601 G CA 0.439 45.578 45.100 0.066 0.000 0.713 601 G HN 0.864 nan 8.290 nan 0.000 0.515 602 Q N 0.141 119.990 119.800 0.082 0.000 2.267 602 Q HA 0.503 4.827 4.340 -0.027 0.000 0.255 602 Q C -0.083 175.977 176.000 0.100 0.000 0.923 602 Q CA -0.582 55.261 55.803 0.066 0.000 0.925 602 Q CB 0.438 29.194 28.738 0.031 0.000 1.195 602 Q HN 0.395 nan 8.270 nan 0.000 0.417 603 N N 1.836 120.585 118.700 0.081 0.000 2.381 603 N HA 0.436 5.160 4.740 -0.027 0.000 0.294 603 N C -1.319 173.980 175.510 -0.350 0.000 1.216 603 N CA -0.481 52.527 53.050 -0.071 0.000 0.803 603 N CB 2.044 40.560 38.487 0.049 0.000 1.372 603 N HN 0.317 nan 8.380 nan 0.000 0.500 604 V N 1.464 120.744 119.914 -1.057 0.000 2.617 604 V HA 0.560 4.665 4.120 -0.027 0.000 0.298 604 V C -0.772 174.981 176.094 -0.569 0.000 1.048 604 V CA -0.149 61.675 62.300 -0.794 0.000 0.964 604 V CB 0.728 31.718 31.823 -1.388 0.000 1.004 604 V HN 0.475 nan 8.190 nan 0.000 0.466 605 F N 2.892 122.696 119.950 -0.243 0.000 2.664 605 F HA 0.736 5.247 4.527 -0.027 0.000 0.317 605 F C -0.539 175.249 175.800 -0.020 0.000 1.108 605 F CA -0.854 57.041 58.000 -0.175 0.000 0.957 605 F CB 1.901 40.783 39.000 -0.195 0.000 1.365 605 F HN 0.327 nan 8.300 nan 0.000 0.475 606 L N 0.827 122.102 121.223 0.087 0.000 2.386 606 L HA 0.884 5.208 4.340 -0.027 0.000 0.271 606 L C -0.715 176.092 176.870 -0.105 0.000 0.993 606 L CA 0.138 54.932 54.840 -0.076 0.000 0.819 606 L CB 2.004 43.896 42.059 -0.278 0.000 1.294 606 L HN 0.627 nan 8.230 nan 0.000 0.414 607 T N 2.362 116.864 114.554 -0.086 0.000 2.843 607 T HA 0.920 5.254 4.350 -0.027 0.000 0.302 607 T C -0.740 173.843 174.700 -0.194 0.000 1.232 607 T CA 0.024 62.089 62.100 -0.059 0.000 1.009 607 T CB 1.492 70.449 68.868 0.148 0.000 1.254 607 T HN 1.160 nan 8.240 nan 0.000 0.504 608 G N 0.657 109.168 108.800 -0.481 0.000 2.619 608 G HA2 0.318 4.262 3.960 -0.027 0.000 0.305 608 G HA3 0.318 4.262 3.960 -0.027 0.000 0.305 608 G C -0.235 173.919 174.900 -1.244 0.000 1.330 608 G CA -0.190 44.291 45.100 -1.030 0.000 0.789 608 G HN 0.899 nan 8.290 nan 0.000 0.487 609 N N -1.476 116.550 118.700 -1.124 0.000 2.362 609 N HA 0.210 4.934 4.740 -0.027 0.000 0.204 609 N C 0.476 175.826 175.510 -0.267 0.000 1.166 609 N CA 0.093 52.718 53.050 -0.707 0.000 0.831 609 N CB 0.336 38.673 38.487 -0.251 0.000 1.008 609 N HN 0.529 nan 8.380 nan 0.000 0.472 610 V N -3.740 116.047 119.914 -0.211 0.000 3.046 610 V HA 0.424 4.528 4.120 -0.027 0.000 0.316 610 V C 1.166 177.214 176.094 -0.076 0.000 1.104 610 V CA -0.821 61.428 62.300 -0.086 0.000 1.006 610 V CB 1.455 33.254 31.823 -0.040 0.000 1.058 610 V HN 0.123 nan 8.190 nan 0.000 0.440 611 S N 0.146 115.832 115.700 -0.023 0.000 2.419 611 S HA -0.153 4.301 4.470 -0.027 0.000 0.233 611 S C 1.334 175.924 174.600 -0.017 0.000 1.016 611 S CA 1.508 59.703 58.200 -0.009 0.000 0.974 611 S CB -0.528 62.688 63.200 0.026 0.000 0.786 611 S HN 0.902 nan 8.310 nan 0.000 0.492 612 E N 0.688 120.878 120.200 -0.017 0.000 2.268 612 E HA 0.087 4.421 4.350 -0.027 0.000 0.195 612 E C 1.153 177.732 176.600 -0.036 0.000 0.995 612 E CA 0.398 56.792 56.400 -0.011 0.000 0.836 612 E CB -0.165 29.539 29.700 0.006 0.000 0.763 612 E HN 0.293 nan 8.360 nan 0.000 0.491 613 L N -1.230 119.945 121.223 -0.081 0.000 2.728 613 L HA 0.332 4.656 4.340 -0.027 0.000 0.238 613 L C 1.148 177.956 176.870 -0.104 0.000 1.143 613 L CA 0.743 55.502 54.840 -0.134 0.000 0.937 613 L CB 0.241 42.168 42.059 -0.220 0.000 1.225 613 L HN 0.205 nan 8.230 nan 0.000 0.507 614 G N 0.282 109.046 108.800 -0.059 0.000 2.143 614 G HA2 -0.365 3.580 3.960 -0.027 0.000 0.249 614 G HA3 -0.365 3.580 3.960 -0.027 0.000 0.249 614 G C 0.618 175.516 174.900 -0.004 0.000 0.981 614 G CA 0.211 45.299 45.100 -0.020 0.000 0.665 614 G HN 0.456 nan 8.290 nan 0.000 0.528 615 N N -1.833 116.828 118.700 -0.065 0.000 2.714 615 N HA -0.242 4.482 4.740 -0.027 0.000 0.252 615 N C 0.956 176.555 175.510 0.149 0.000 1.014 615 N CA 1.558 54.584 53.050 -0.040 0.000 0.735 615 N CB -1.549 36.965 38.487 0.044 0.000 0.924 615 N HN 1.117 nan 8.380 nan 0.000 0.540 616 W N -3.623 117.730 121.300 0.088 0.000 2.323 616 W HA -0.299 4.345 4.660 -0.026 0.000 0.261 616 W C 0.449 177.084 176.519 0.193 0.000 1.029 616 W CA 0.479 57.915 57.345 0.153 0.000 0.499 616 W CB -1.397 28.110 29.460 0.079 0.000 2.045 616 W HN 0.415 nan 8.180 nan 0.000 1.374 617 D N 0.295 120.872 120.400 0.295 0.000 2.325 617 D HA 0.195 4.819 4.640 -0.027 0.000 0.251 617 D C -0.883 175.499 176.300 0.137 0.000 1.196 617 D CA -1.784 52.340 54.000 0.207 0.000 0.866 617 D CB 1.218 42.087 40.800 0.115 0.000 1.101 617 D HN -0.238 nan 8.370 nan 0.000 0.476 618 P HA -0.135 nan 4.420 nan 0.000 0.216 618 P C 0.063 177.274 177.300 -0.148 0.000 1.150 618 P CA 1.301 64.349 63.100 -0.086 0.000 0.843 618 P CB 0.059 31.681 31.700 -0.130 0.000 0.787 619 N N -1.372 117.277 118.700 -0.085 0.000 2.434 619 N HA 0.034 4.758 4.740 -0.027 0.000 0.196 619 N C 0.609 176.084 175.510 -0.059 0.000 1.183 619 N CA 0.112 53.101 53.050 -0.102 0.000 0.849 619 N CB -0.444 38.006 38.487 -0.063 0.000 0.992 619 N HN 0.229 nan 8.380 nan 0.000 0.460 620 N N -0.098 118.581 118.700 -0.036 0.000 2.240 620 N HA 0.167 4.891 4.740 -0.027 0.000 0.240 620 N C -0.674 174.838 175.510 0.003 0.000 1.277 620 N CA -0.179 52.868 53.050 -0.004 0.000 0.873 620 N CB 0.870 39.364 38.487 0.012 0.000 1.222 620 N HN 0.096 nan 8.380 nan 0.000 0.507 621 A N 0.999 123.808 122.820 -0.018 0.000 2.366 621 A HA 0.366 4.670 4.320 -0.027 0.000 0.249 621 A C 0.244 177.898 177.584 0.117 0.000 1.084 621 A CA -0.035 52.019 52.037 0.027 0.000 0.794 621 A CB 0.449 19.441 19.000 -0.014 0.000 1.034 621 A HN 0.096 nan 8.150 nan 0.000 0.491 622 I N 1.294 121.885 120.570 0.036 0.000 2.441 622 I HA 0.558 4.712 4.170 -0.027 0.000 0.287 622 I C 1.001 176.985 176.117 -0.222 0.000 1.049 622 I CA 1.256 62.517 61.300 -0.066 0.000 1.381 622 I CB -0.192 37.733 38.000 -0.126 0.000 1.409 622 I HN 1.033 nan 8.210 nan 0.000 0.523 623 G N 8.195 116.734 108.800 -0.435 0.000 2.320 623 G HA2 0.080 4.024 3.960 -0.027 0.000 0.274 623 G HA3 0.080 4.024 3.960 -0.027 0.000 0.274 623 G C -3.108 171.389 174.900 -0.671 0.000 1.324 623 G CA -0.854 43.688 45.100 -0.929 0.000 0.957 623 G HN 0.450 nan 8.290 nan 0.000 0.481 624 P HA 0.336 nan 4.420 nan 0.000 0.268 624 P C 0.292 177.169 177.300 -0.704 0.000 1.205 624 P CA 0.065 62.463 63.100 -1.170 0.000 0.771 624 P CB 0.490 31.809 31.700 -0.634 0.000 0.858 625 M N 2.106 121.352 119.600 -0.590 0.000 2.207 625 M HA 0.104 4.568 4.480 -0.027 0.000 0.311 625 M C 0.306 176.739 176.300 0.222 0.000 1.127 625 M CA 0.371 55.525 55.300 -0.244 0.000 1.181 625 M CB -0.085 32.489 32.600 -0.045 0.000 1.409 625 M HN 0.287 nan 8.290 nan 0.000 0.461 626 Y N 1.350 121.687 120.300 0.063 0.000 2.316 626 Y HA 0.228 4.762 4.550 -0.027 0.000 0.324 626 Y C 0.722 176.415 175.900 -0.344 0.000 1.267 626 Y CA -1.165 56.787 58.100 -0.246 0.000 1.311 626 Y CB 0.490 38.570 38.460 -0.633 0.000 1.267 626 Y HN 0.709 nan 8.280 nan 0.000 0.516 627 N N -1.516 117.125 118.700 -0.098 0.000 2.228 627 N HA 0.081 4.805 4.740 -0.027 0.000 0.237 627 N C -0.283 175.190 175.510 -0.061 0.000 1.382 627 N CA -0.058 52.890 53.050 -0.170 0.000 0.787 627 N CB -0.083 37.910 38.487 -0.824 0.000 1.320 627 N HN 0.616 nan 8.380 nan 0.000 0.507 628 Q N -0.352 119.458 119.800 0.017 0.000 2.606 628 Q HA 0.329 4.653 4.340 -0.027 0.000 0.215 628 Q C 1.210 177.164 176.000 -0.076 0.000 0.908 628 Q CA 0.678 56.453 55.803 -0.046 0.000 0.908 628 Q CB 0.712 29.393 28.738 -0.095 0.000 1.120 628 Q HN 0.106 nan 8.270 nan 0.000 0.628 629 V N -0.010 119.831 119.914 -0.121 0.000 2.339 629 V HA -0.101 4.003 4.120 -0.027 0.000 0.234 629 V C 2.058 177.760 176.094 -0.654 0.000 1.053 629 V CA 1.094 63.164 62.300 -0.384 0.000 1.042 629 V CB -0.489 31.073 31.823 -0.436 0.000 0.678 629 V HN 0.107 nan 8.190 nan 0.000 0.475 630 V N -1.578 117.764 119.914 -0.952 0.000 2.358 630 V HA -0.098 4.006 4.120 -0.027 0.000 0.246 630 V C 0.708 176.162 176.094 -1.067 0.000 1.047 630 V CA 1.538 63.105 62.300 -1.221 0.000 1.035 630 V CB -0.583 30.255 31.823 -1.641 0.000 0.658 630 V HN 0.501 nan 8.190 nan 0.000 0.452 631 Y N -1.707 118.253 120.300 -0.566 0.000 2.576 631 Y HA 0.681 5.215 4.550 -0.027 0.000 0.346 631 Y C -0.228 175.646 175.900 -0.043 0.000 1.018 631 Y CA -1.212 56.772 58.100 -0.193 0.000 1.050 631 Y CB 1.621 40.041 38.460 -0.067 0.000 1.280 631 Y HN -0.040 nan 8.280 nan 0.000 0.474 632 Q N 0.443 120.316 119.800 0.121 0.000 2.342 632 Q HA 0.309 4.633 4.340 -0.027 0.000 0.267 632 Q C -1.420 174.589 176.000 0.015 0.000 1.038 632 Q CA -1.008 54.821 55.803 0.043 0.000 0.832 632 Q CB 1.494 30.240 28.738 0.013 0.000 1.323 632 Q HN 0.561 nan 8.270 nan 0.000 0.448 633 Y N 4.221 124.390 120.300 -0.218 0.000 3.059 633 Y HA -0.080 4.454 4.550 -0.027 0.000 0.343 633 Y C -1.288 174.543 175.900 -0.115 0.000 1.273 633 Y CA -0.265 57.658 58.100 -0.295 0.000 1.572 633 Y CB 0.674 38.930 38.460 -0.340 0.000 1.228 633 Y HN 0.541 nan 8.280 nan 0.000 0.610 634 P HA 0.086 nan 4.420 nan 0.000 0.236 634 P C -0.922 176.243 177.300 -0.225 0.000 1.709 634 P CA 0.008 62.568 63.100 -0.901 0.000 0.942 634 P CB -0.066 31.116 31.700 -0.863 0.000 1.615 635 T N 0.692 115.166 114.554 -0.132 0.000 2.771 635 T HA 0.389 4.724 4.350 -0.027 0.000 0.281 635 T C -0.908 173.839 174.700 0.078 0.000 0.982 635 T CA -0.038 62.081 62.100 0.033 0.000 0.978 635 T CB 0.735 69.621 68.868 0.029 0.000 0.930 635 T HN 0.043 nan 8.240 nan 0.000 0.447 636 W N 3.155 124.442 121.300 -0.021 0.000 2.781 636 W HA 0.669 5.313 4.660 -0.027 0.000 0.345 636 W C -0.682 175.883 176.519 0.076 0.000 1.085 636 W CA -1.014 56.355 57.345 0.041 0.000 1.198 636 W CB 0.948 30.375 29.460 -0.055 0.000 1.423 636 W HN 0.702 nan 8.180 nan 0.000 0.532 637 Y N -0.496 119.982 120.300 0.296 0.000 2.615 637 Y HA 0.816 5.350 4.550 -0.027 0.000 0.341 637 Y C -1.939 174.201 175.900 0.400 0.000 1.089 637 Y CA -2.639 55.604 58.100 0.238 0.000 1.049 637 Y CB 1.733 40.317 38.460 0.206 0.000 1.296 637 Y HN 0.529 nan 8.280 nan 0.000 0.470 638 Y N 0.325 120.770 120.300 0.242 0.000 2.565 638 Y HA 0.344 4.878 4.550 -0.027 0.000 0.330 638 Y C -1.808 174.276 175.900 0.306 0.000 1.150 638 Y CA -1.111 57.058 58.100 0.115 0.000 1.055 638 Y CB 1.847 40.293 38.460 -0.022 0.000 1.337 638 Y HN 0.767 nan 8.280 nan 0.000 0.457 639 D N 3.790 124.169 120.400 -0.036 0.000 2.329 639 D HA 0.500 5.124 4.640 -0.027 0.000 0.232 639 D C -1.102 175.326 176.300 0.213 0.000 1.088 639 D CA 0.091 54.200 54.000 0.182 0.000 0.835 639 D CB 1.898 42.826 40.800 0.213 0.000 1.078 639 D HN 0.204 nan 8.370 nan 0.000 0.495 640 V N 1.335 121.460 119.914 0.352 0.000 2.588 640 V HA 0.306 4.410 4.120 -0.027 0.000 0.304 640 V C 0.341 176.596 176.094 0.269 0.000 1.042 640 V CA -0.926 61.571 62.300 0.327 0.000 0.877 640 V CB 2.074 34.094 31.823 0.330 0.000 0.996 640 V HN 0.458 nan 8.190 nan 0.000 0.425 641 S N 3.670 119.485 115.700 0.192 0.000 2.505 641 S HA 0.611 5.065 4.470 -0.027 0.000 0.276 641 S C -0.396 174.279 174.600 0.125 0.000 1.274 641 S CA -0.341 57.941 58.200 0.136 0.000 1.053 641 S CB 0.346 63.596 63.200 0.083 0.000 0.919 641 S HN 1.016 nan 8.310 nan 0.000 0.490 642 V N 2.938 122.929 119.914 0.128 0.000 3.130 642 V HA 0.776 4.880 4.120 -0.027 0.000 0.310 642 V C -2.809 173.334 176.094 0.082 0.000 1.158 642 V CA -2.761 59.605 62.300 0.111 0.000 1.029 642 V CB 1.604 33.530 31.823 0.171 0.000 1.057 642 V HN 0.675 nan 8.190 nan 0.000 0.436 643 P HA 0.231 nan 4.420 nan 0.000 0.265 643 P C -0.286 177.042 177.300 0.048 0.000 1.193 643 P CA 0.589 63.716 63.100 0.045 0.000 0.765 643 P CB 0.836 32.557 31.700 0.035 0.000 0.823 644 A N 2.763 125.604 122.820 0.036 0.000 2.316 644 A HA 0.578 4.882 4.320 -0.027 0.000 0.284 644 A C 1.303 178.894 177.584 0.012 0.000 1.115 644 A CA 0.137 52.192 52.037 0.029 0.000 0.812 644 A CB -0.454 18.563 19.000 0.029 0.000 1.064 644 A HN 0.811 nan 8.150 nan 0.000 0.489 645 G N 0.571 109.368 108.800 -0.005 0.000 2.143 645 G HA2 -0.180 3.765 3.960 -0.027 0.000 0.248 645 G HA3 -0.180 3.765 3.960 -0.027 0.000 0.248 645 G C -0.034 174.853 174.900 -0.022 0.000 0.991 645 G CA 0.700 45.789 45.100 -0.019 0.000 0.689 645 G HN 1.520 nan 8.290 nan 0.000 0.522 646 Q N -1.396 118.392 119.800 -0.019 0.000 2.544 646 Q HA 0.731 5.055 4.340 -0.027 0.000 0.291 646 Q C -0.859 175.135 176.000 -0.009 0.000 1.068 646 Q CA -0.900 54.897 55.803 -0.009 0.000 0.785 646 Q CB 1.059 29.804 28.738 0.013 0.000 1.481 646 Q HN 0.088 nan 8.270 nan 0.000 0.430 647 T N 2.292 116.854 114.554 0.013 0.000 2.749 647 T HA 0.465 4.799 4.350 -0.027 0.000 0.295 647 T C 0.198 174.960 174.700 0.104 0.000 0.936 647 T CA -0.530 61.599 62.100 0.047 0.000 1.060 647 T CB -0.213 68.682 68.868 0.045 0.000 0.904 647 T HN 0.480 nan 8.240 nan 0.000 0.500 648 I N 0.276 120.956 120.570 0.182 0.000 2.676 648 I HA 0.689 4.843 4.170 -0.027 0.000 0.309 648 I C -0.109 176.198 176.117 0.318 0.000 0.990 648 I CA -1.000 60.425 61.300 0.208 0.000 1.168 648 I CB 1.505 39.632 38.000 0.211 0.000 1.343 648 I HN 0.383 nan 8.210 nan 0.000 0.482 649 E N 3.737 124.071 120.200 0.223 0.000 2.191 649 E HA 0.648 4.982 4.350 -0.027 0.000 0.274 649 E C -1.460 175.234 176.600 0.157 0.000 0.948 649 E CA -0.593 55.942 56.400 0.226 0.000 0.802 649 E CB 2.176 32.045 29.700 0.282 0.000 1.137 649 E HN 0.577 nan 8.360 nan 0.000 0.397 650 F N -0.401 119.555 119.950 0.010 0.000 2.686 650 F HA 0.674 5.185 4.527 -0.026 0.000 0.311 650 F C -1.203 174.633 175.800 0.060 0.000 1.128 650 F CA -1.121 56.795 58.000 -0.141 0.000 0.946 650 F CB 1.539 40.404 39.000 -0.225 0.000 1.336 650 F HN 0.081 nan 8.300 nan 0.000 0.457 651 K N 1.055 121.559 120.400 0.174 0.000 2.551 651 K HA 0.503 4.808 4.320 -0.027 0.000 0.269 651 K C -2.053 174.573 176.600 0.043 0.000 0.949 651 K CA -0.728 55.643 56.287 0.139 0.000 0.849 651 K CB 2.845 35.606 32.500 0.434 0.000 1.411 651 K HN 0.547 nan 8.250 nan 0.000 0.432 652 F N 2.204 122.295 119.950 0.234 0.000 2.399 652 F HA 0.554 5.065 4.527 -0.027 0.000 0.328 652 F C 0.320 176.255 175.800 0.223 0.000 1.084 652 F CA -0.753 57.377 58.000 0.216 0.000 1.053 652 F CB 0.869 40.037 39.000 0.280 0.000 1.209 652 F HN 0.282 nan 8.300 nan 0.000 0.502 653 L N -0.328 121.093 121.223 0.329 0.000 2.424 653 L HA 0.703 5.027 4.340 -0.027 0.000 0.258 653 L C -1.497 175.422 176.870 0.081 0.000 0.995 653 L CA -1.169 53.718 54.840 0.079 0.000 0.821 653 L CB 2.227 43.946 42.059 -0.566 0.000 1.383 653 L HN 0.343 nan 8.230 nan 0.000 0.410 654 K N 1.932 122.330 120.400 -0.005 0.000 2.221 654 K HA 0.573 4.877 4.320 -0.027 0.000 0.258 654 K C -1.238 175.297 176.600 -0.108 0.000 0.944 654 K CA -0.742 55.494 56.287 -0.084 0.000 0.823 654 K CB 2.464 34.863 32.500 -0.169 0.000 1.113 654 K HN 0.595 nan 8.250 nan 0.000 0.431 655 K N 2.006 122.369 120.400 -0.061 0.000 2.270 655 K HA 0.200 4.504 4.320 -0.027 0.000 0.255 655 K C -0.647 175.926 176.600 -0.045 0.000 0.936 655 K CA -0.761 55.430 56.287 -0.161 0.000 0.809 655 K CB 1.905 34.142 32.500 -0.438 0.000 1.131 655 K HN 0.367 nan 8.250 nan 0.000 0.427 656 Q N 1.711 121.475 119.800 -0.058 0.000 3.064 656 Q HA 0.274 4.598 4.340 -0.027 0.000 0.258 656 Q C 0.222 176.205 176.000 -0.029 0.000 0.972 656 Q CA 0.376 56.169 55.803 -0.018 0.000 0.761 656 Q CB 0.751 29.483 28.738 -0.011 0.000 1.281 656 Q HN 0.907 nan 8.270 nan 0.000 0.455 657 G N 1.217 109.998 108.800 -0.032 0.000 2.889 657 G HA2 -0.371 3.573 3.960 -0.027 0.000 0.308 657 G HA3 -0.371 3.573 3.960 -0.027 0.000 0.308 657 G C 0.755 175.616 174.900 -0.065 0.000 1.248 657 G CA 0.486 45.565 45.100 -0.034 0.000 0.982 657 G HN 0.675 nan 8.290 nan 0.000 0.571 658 S N 0.582 116.252 115.700 -0.051 0.000 2.511 658 S HA 0.324 4.778 4.470 -0.027 0.000 0.214 658 S C 0.771 175.335 174.600 -0.059 0.000 0.997 658 S CA 1.076 59.242 58.200 -0.056 0.000 0.908 658 S CB 0.674 63.855 63.200 -0.032 0.000 0.803 658 S HN 0.819 nan 8.310 nan 0.000 0.504 659 T N 3.145 117.668 114.554 -0.051 0.000 2.737 659 T HA 0.402 4.736 4.350 -0.027 0.000 0.296 659 T C -0.297 174.353 174.700 -0.084 0.000 0.922 659 T CA -0.045 62.030 62.100 -0.042 0.000 1.079 659 T CB 1.020 69.877 68.868 -0.019 0.000 0.892 659 T HN -0.079 nan 8.240 nan 0.000 0.514 660 V N 4.361 124.220 119.914 -0.093 0.000 2.398 660 V HA 0.432 4.536 4.120 -0.027 0.000 0.286 660 V C 0.353 176.377 176.094 -0.116 0.000 1.026 660 V CA -0.636 61.547 62.300 -0.195 0.000 0.868 660 V CB 1.793 33.460 31.823 -0.261 0.000 0.982 660 V HN 0.907 nan 8.190 nan 0.000 0.443 661 T N 4.642 119.130 114.554 -0.111 0.000 2.864 661 T HA 0.368 4.702 4.350 -0.027 0.000 0.310 661 T C -0.601 174.179 174.700 0.133 0.000 1.040 661 T CA -0.302 61.842 62.100 0.074 0.000 0.977 661 T CB 0.354 69.290 68.868 0.113 0.000 0.976 661 T HN 0.552 nan 8.240 nan 0.000 0.459 662 W N 2.416 123.814 121.300 0.163 0.000 2.184 662 W HA 0.330 4.974 4.660 -0.026 0.000 0.338 662 W C 0.967 177.533 176.519 0.078 0.000 1.257 662 W CA -0.788 56.634 57.345 0.128 0.000 1.243 662 W CB 0.407 29.883 29.460 0.026 0.000 1.122 662 W HN 0.576 nan 8.180 nan 0.000 0.585 663 E N 0.851 121.106 120.200 0.091 0.000 2.409 663 E HA 0.278 4.612 4.350 -0.027 0.000 0.257 663 E C 0.647 177.174 176.600 -0.122 0.000 1.150 663 E CA -0.173 55.966 56.400 -0.434 0.000 0.942 663 E CB 0.388 29.659 29.700 -0.715 0.000 0.979 663 E HN 0.571 nan 8.360 nan 0.000 0.447 664 G N -0.589 108.107 108.800 -0.174 0.000 2.532 664 G HA2 0.542 4.486 3.960 -0.027 0.000 0.291 664 G HA3 0.542 4.486 3.960 -0.027 0.000 0.291 664 G C 0.216 175.038 174.900 -0.130 0.000 1.349 664 G CA -0.027 45.014 45.100 -0.099 0.000 1.038 664 G HN 0.734 nan 8.290 nan 0.000 0.518 665 G N -1.736 107.004 108.800 -0.100 0.000 2.660 665 G HA2 0.390 4.334 3.960 -0.027 0.000 0.215 665 G HA3 0.390 4.334 3.960 -0.027 0.000 0.215 665 G C 0.327 175.163 174.900 -0.106 0.000 1.345 665 G CA 0.091 45.135 45.100 -0.094 0.000 0.877 665 G HN 1.973 nan 8.290 nan 0.000 0.549 666 A N -0.272 122.493 122.820 -0.093 0.000 2.280 666 A HA 0.648 4.952 4.320 -0.027 0.000 0.268 666 A C 0.697 178.219 177.584 -0.104 0.000 1.111 666 A CA 0.040 52.020 52.037 -0.096 0.000 0.814 666 A CB 0.181 19.139 19.000 -0.070 0.000 1.093 666 A HN 0.922 nan 8.150 nan 0.000 0.498 667 N N 0.756 119.401 118.700 -0.091 0.000 2.530 667 N HA 0.188 4.912 4.740 -0.027 0.000 0.273 667 N C -0.214 175.213 175.510 -0.138 0.000 1.173 667 N CA 0.097 53.112 53.050 -0.058 0.000 0.967 667 N CB 0.633 39.168 38.487 0.080 0.000 1.109 667 N HN 0.523 nan 8.380 nan 0.000 0.453 668 R N 0.287 120.575 120.500 -0.352 0.000 2.490 668 R HA 0.369 4.694 4.340 -0.027 0.000 0.278 668 R C 0.210 176.186 176.300 -0.540 0.000 1.069 668 R CA -0.363 55.395 56.100 -0.570 0.000 1.080 668 R CB 0.326 30.000 30.300 -1.043 0.000 1.030 668 R HN 0.546 nan 8.270 nan 0.000 0.491 669 T N -1.134 113.334 114.554 -0.142 0.000 2.916 669 T HA 0.695 5.029 4.350 -0.027 0.000 0.292 669 T C -0.876 174.137 174.700 0.521 0.000 1.055 669 T CA -0.786 61.432 62.100 0.197 0.000 1.009 669 T CB 1.530 70.482 68.868 0.140 0.000 1.118 669 T HN 0.490 nan 8.240 nan 0.000 0.497 670 F N 0.596 120.769 119.950 0.372 0.000 2.635 670 F HA 0.511 5.022 4.527 -0.027 0.000 0.314 670 F C -1.194 174.703 175.800 0.162 0.000 1.119 670 F CA -0.589 57.579 58.000 0.280 0.000 1.000 670 F CB 1.909 41.110 39.000 0.334 0.000 1.278 670 F HN 0.744 nan 8.300 nan 0.000 0.446 671 T N 3.592 117.828 114.554 -0.531 0.000 2.743 671 T HA 0.405 4.739 4.350 -0.027 0.000 0.292 671 T C -0.005 174.240 174.700 -0.757 0.000 0.972 671 T CA -0.467 61.380 62.100 -0.422 0.000 0.967 671 T CB 0.577 69.297 68.868 -0.247 0.000 0.926 671 T HN 0.724 nan 8.240 nan 0.000 0.459 672 T N 2.851 117.158 114.554 -0.410 0.000 2.926 672 T HA 0.311 4.645 4.350 -0.027 0.000 0.307 672 T C -2.455 172.156 174.700 -0.149 0.000 1.059 672 T CA -1.584 60.376 62.100 -0.234 0.000 1.122 672 T CB -0.008 68.867 68.868 0.012 0.000 0.972 672 T HN 0.161 nan 8.240 nan 0.000 0.545 673 P HA 0.111 nan 4.420 nan 0.000 0.270 673 P C 1.241 178.544 177.300 0.005 0.000 1.227 673 P CA -0.292 62.801 63.100 -0.012 0.000 0.788 673 P CB 0.291 32.018 31.700 0.044 0.000 0.926 674 T N -3.322 111.237 114.554 0.009 0.000 3.054 674 T HA 0.130 4.464 4.350 -0.027 0.000 0.259 674 T C 0.624 175.342 174.700 0.029 0.000 1.092 674 T CA 0.470 62.579 62.100 0.014 0.000 1.121 674 T CB -0.312 68.561 68.868 0.008 0.000 0.912 674 T HN 0.556 nan 8.240 nan 0.000 0.489 675 S N -0.920 114.806 115.700 0.042 0.000 2.596 675 S HA 0.712 5.166 4.470 -0.027 0.000 0.270 675 S C 0.213 174.861 174.600 0.080 0.000 1.155 675 S CA -0.346 57.889 58.200 0.058 0.000 0.827 675 S CB 1.444 64.674 63.200 0.050 0.000 1.130 675 S HN 1.405 nan 8.310 nan 0.000 0.467 676 G N 0.834 109.698 108.800 0.108 0.000 2.642 676 G HA2 0.212 4.156 3.960 -0.027 0.000 0.231 676 G HA3 0.212 4.156 3.960 -0.027 0.000 0.231 676 G C -0.080 174.905 174.900 0.142 0.000 1.338 676 G CA 0.291 45.467 45.100 0.125 0.000 0.883 676 G HN 2.251 nan 8.290 nan 0.000 0.570 677 T N -2.500 112.137 114.554 0.137 0.000 2.883 677 T HA 1.054 5.388 4.350 -0.027 0.000 0.284 677 T C 0.073 174.851 174.700 0.130 0.000 1.041 677 T CA 0.459 62.647 62.100 0.148 0.000 1.007 677 T CB 1.804 70.769 68.868 0.163 0.000 1.220 677 T HN 2.653 nan 8.240 nan 0.000 0.552 678 A N -0.037 122.856 122.820 0.122 0.000 2.599 678 A HA 0.774 5.078 4.320 -0.027 0.000 0.290 678 A C -0.805 176.782 177.584 0.005 0.000 1.101 678 A CA -0.907 51.204 52.037 0.123 0.000 0.674 678 A CB 1.400 20.576 19.000 0.294 0.000 1.277 678 A HN 0.907 nan 8.150 nan 0.000 0.419 679 T N 0.772 115.295 114.554 -0.052 0.000 2.879 679 T HA 0.537 4.871 4.350 -0.027 0.000 0.290 679 T C -1.188 173.348 174.700 -0.273 0.000 0.993 679 T CA -0.283 61.743 62.100 -0.125 0.000 0.975 679 T CB 1.350 70.224 68.868 0.009 0.000 0.981 679 T HN 0.667 nan 8.240 nan 0.000 0.439 680 V N 4.828 124.481 119.914 -0.434 0.000 2.350 680 V HA 0.448 4.552 4.120 -0.027 0.000 0.276 680 V C -0.001 176.037 176.094 -0.094 0.000 1.028 680 V CA -0.823 61.235 62.300 -0.403 0.000 0.860 680 V CB 1.179 32.594 31.823 -0.679 0.000 0.990 680 V HN 0.728 nan 8.190 nan 0.000 0.453 681 N N 4.220 122.904 118.700 -0.026 0.000 2.443 681 N HA 0.586 5.310 4.740 -0.027 0.000 0.269 681 N C -1.256 174.286 175.510 0.054 0.000 0.985 681 N CA 0.011 53.057 53.050 -0.007 0.000 0.921 681 N CB 2.080 40.561 38.487 -0.011 0.000 1.195 681 N HN 0.411 nan 8.380 nan 0.000 0.492 682 V N 2.899 122.861 119.914 0.080 0.000 3.102 682 V HA 0.443 4.547 4.120 -0.027 0.000 0.312 682 V C -0.579 175.558 176.094 0.072 0.000 1.135 682 V CA -0.873 61.505 62.300 0.130 0.000 1.022 682 V CB 2.590 34.608 31.823 0.324 0.000 1.056 682 V HN 0.610 nan 8.190 nan 0.000 0.436 683 N N 1.528 120.277 118.700 0.083 0.000 2.399 683 N HA 0.308 5.032 4.740 -0.027 0.000 0.295 683 N C -0.878 174.701 175.510 0.115 0.000 1.048 683 N CA -0.535 52.566 53.050 0.085 0.000 0.886 683 N CB 1.369 39.899 38.487 0.072 0.000 1.185 683 N HN 0.747 nan 8.380 nan 0.000 0.487 684 W N 3.295 124.586 121.300 -0.015 0.000 2.295 684 W HA 0.038 4.682 4.660 -0.027 0.000 0.335 684 W C -0.823 175.719 176.519 0.038 0.000 1.351 684 W CA 0.195 57.544 57.345 0.007 0.000 1.273 684 W CB 0.553 29.999 29.460 -0.023 0.000 1.214 684 W HN 0.339 nan 8.180 nan 0.000 0.563 685 Q N 7.101 126.499 119.800 -0.669 0.000 2.314 685 Q HA 0.326 4.650 4.340 -0.027 0.000 0.259 685 Q C -1.936 173.691 176.000 -0.621 0.000 0.951 685 Q CA -1.857 53.667 55.803 -0.466 0.000 0.909 685 Q CB 1.451 29.991 28.738 -0.330 0.000 1.236 685 Q HN 0.250 nan 8.270 nan 0.000 0.444 686 P HA 0.000 nan 4.420 nan 0.000 0.216 686 P CA 0.000 63.159 63.100 0.098 0.000 0.800 686 P CB 0.000 31.796 31.700 0.160 0.000 0.726