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 2cvq_1_B DATA FIRST_RESID 0 DATA SEQUENCE MKAPVRVAVT GAAGQIGYSL LFRIAAGEML GKDQPVILQL LEIPQAMKAL DATA SEQUENCE EGVVMELEDC AFPLLAGLEA TDDPKVAFKD ADYALLVGAA PRKAGMERRD DATA SEQUENCE LLQVNGKIFT EQGRALAEVA KKDVKVLVVG NPANTNALIA YKNAPGLNPR DATA SEQUENCE NFTAMTRLDH NRAKAQLAKK TGTGVDRIRR MTVWGNHSST MFPDLFHAEV DATA SEQUENCE DXXXXGRPAL ELVXDMEWYE KVFIPTVAQR GAAIIQARGA SSAASAANAA DATA SEQUENCE IEHIRDWALG TPEGDWVSMA VPSQGEXYGI PEGIVYSFPV TAKDGAYRVV DATA SEQUENCE EGLEINEFAR KRMEITAQEL LDEMEQVKAL GLI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.301 176.300 0.001 0.000 1.140 0 M CA 0.000 55.301 55.300 0.002 0.000 0.988 0 M CB 0.000 32.601 32.600 0.002 0.000 1.302 1 K N 2.180 122.581 120.400 0.001 0.000 2.270 1 K HA 0.578 4.869 4.320 -0.049 0.000 0.276 1 K C -0.143 176.458 176.600 0.002 0.000 1.023 1 K CA 0.133 56.420 56.287 0.001 0.000 0.955 1 K CB 1.251 33.751 32.500 0.000 0.000 0.975 1 K HN 0.314 nan 8.250 nan 0.000 0.471 2 A N 4.244 127.065 122.820 0.002 0.000 2.386 2 A HA 0.296 4.586 4.320 -0.049 0.000 0.248 2 A C -2.223 175.364 177.584 0.006 0.000 1.082 2 A CA -1.240 50.798 52.037 0.003 0.000 0.789 2 A CB -0.254 18.747 19.000 0.002 0.000 1.025 2 A HN 0.417 nan 8.150 nan 0.000 0.490 3 P HA 0.317 nan 4.420 nan 0.000 0.271 3 P C -0.514 176.797 177.300 0.018 0.000 1.218 3 P CA -0.148 62.957 63.100 0.008 0.000 0.780 3 P CB 0.800 32.504 31.700 0.006 0.000 0.901 4 V N 0.624 120.557 119.914 0.032 0.000 2.630 4 V HA 0.591 4.681 4.120 -0.049 0.000 0.305 4 V C -0.068 176.067 176.094 0.067 0.000 1.046 4 V CA -1.073 61.267 62.300 0.067 0.000 0.934 4 V CB 1.831 33.747 31.823 0.156 0.000 1.003 4 V HN 0.306 nan 8.190 nan 0.000 0.451 5 R N 2.170 122.714 120.500 0.074 0.000 2.265 5 R HA 0.713 5.023 4.340 -0.049 0.000 0.319 5 R C -1.238 175.130 176.300 0.114 0.000 1.006 5 R CA -0.519 55.621 56.100 0.067 0.000 0.880 5 R CB 1.815 32.143 30.300 0.047 0.000 1.077 5 R HN 0.687 nan 8.270 nan 0.000 0.454 6 V N 2.795 122.760 119.914 0.086 0.000 2.378 6 V HA 0.464 4.554 4.120 -0.049 0.000 0.288 6 V C -0.072 176.073 176.094 0.084 0.000 1.016 6 V CA -0.827 61.530 62.300 0.096 0.000 0.840 6 V CB 1.513 33.344 31.823 0.013 0.000 0.994 6 V HN 0.894 nan 8.190 nan 0.000 0.431 7 A N 5.068 127.968 122.820 0.134 0.000 2.301 7 A HA 0.877 5.167 4.320 -0.049 0.000 0.312 7 A C -0.670 177.013 177.584 0.164 0.000 1.182 7 A CA -0.475 51.668 52.037 0.176 0.000 0.826 7 A CB 1.251 20.473 19.000 0.369 0.000 1.134 7 A HN 0.727 nan 8.150 nan 0.000 0.501 8 V N 2.417 122.402 119.914 0.119 0.000 2.623 8 V HA 0.525 4.616 4.120 -0.049 0.000 0.304 8 V C 0.446 176.592 176.094 0.086 0.000 1.054 8 V CA -0.205 62.155 62.300 0.100 0.000 0.882 8 V CB 1.698 33.546 31.823 0.042 0.000 1.002 8 V HN 1.151 nan 8.190 nan 0.000 0.424 9 T N 0.350 114.973 114.554 0.115 0.000 2.862 9 T HA 0.603 4.924 4.350 -0.049 0.000 0.276 9 T C 1.134 175.864 174.700 0.051 0.000 0.974 9 T CA 0.260 62.401 62.100 0.070 0.000 0.966 9 T CB 1.418 70.345 68.868 0.098 0.000 1.072 9 T HN 2.112 nan 8.240 nan 0.000 0.538 10 G N -0.046 108.770 108.800 0.026 0.000 2.321 10 G HA2 -0.137 3.793 3.960 -0.049 0.000 0.287 10 G HA3 -0.137 3.793 3.960 -0.049 0.000 0.287 10 G C 1.062 175.987 174.900 0.041 0.000 1.018 10 G CA 0.399 45.518 45.100 0.031 0.000 0.855 10 G HN 1.514 nan 8.290 nan 0.000 0.507 11 A N -0.676 122.163 122.820 0.032 0.000 2.024 11 A HA 0.285 4.575 4.320 -0.049 0.000 0.220 11 A C 2.576 180.197 177.584 0.062 0.000 1.164 11 A CA 2.120 54.179 52.037 0.037 0.000 0.643 11 A CB -0.302 18.706 19.000 0.013 0.000 0.806 11 A HN 1.816 nan 8.150 nan 0.000 0.451 12 A N -0.782 122.070 122.820 0.054 0.000 2.275 12 A HA 0.505 4.795 4.320 -0.049 0.000 0.212 12 A C 1.322 178.943 177.584 0.062 0.000 1.201 12 A CA 0.645 52.721 52.037 0.065 0.000 0.843 12 A CB -0.635 18.385 19.000 0.034 0.000 0.873 12 A HN 0.651 nan 8.150 nan 0.000 0.492 13 G N -1.449 107.391 108.800 0.067 0.000 2.563 13 G HA2 0.320 4.251 3.960 -0.049 0.000 0.283 13 G HA3 0.320 4.251 3.960 -0.049 0.000 0.283 13 G C 0.522 175.481 174.900 0.099 0.000 1.309 13 G CA -0.126 45.011 45.100 0.061 0.000 1.022 13 G HN 0.391 nan 8.290 nan 0.000 0.501 14 Q N -1.093 118.756 119.800 0.081 0.000 2.050 14 Q HA -0.134 4.177 4.340 -0.049 0.000 0.202 14 Q C 2.568 178.660 176.000 0.155 0.000 0.980 14 Q CA 1.126 56.996 55.803 0.113 0.000 0.840 14 Q CB -0.239 28.543 28.738 0.072 0.000 0.898 14 Q HN 0.441 nan 8.270 nan 0.000 0.424 15 I N 0.715 121.352 120.570 0.112 0.000 2.226 15 I HA -0.165 3.975 4.170 -0.049 0.000 0.245 15 I C 2.311 178.503 176.117 0.124 0.000 1.100 15 I CA 1.633 62.995 61.300 0.103 0.000 1.374 15 I CB -1.201 36.841 38.000 0.071 0.000 1.057 15 I HN 0.248 nan 8.210 nan 0.000 0.413 16 G N -1.094 107.784 108.800 0.129 0.000 2.442 16 G HA2 -0.340 3.590 3.960 -0.049 0.000 0.219 16 G HA3 -0.340 3.590 3.960 -0.049 0.000 0.219 16 G C 1.804 176.828 174.900 0.207 0.000 1.141 16 G CA 0.686 45.862 45.100 0.127 0.000 0.763 16 G HN 0.364 nan 8.290 nan 0.000 0.554 17 Y N 1.716 122.102 120.300 0.144 0.000 2.274 17 Y HA -0.029 4.491 4.550 -0.049 0.000 0.290 17 Y C 2.820 178.910 175.900 0.316 0.000 1.145 17 Y CA 1.440 59.699 58.100 0.264 0.000 1.203 17 Y CB 0.137 38.702 38.460 0.176 0.000 0.984 17 Y HN 0.216 nan 8.280 nan 0.000 0.533 18 S N -0.804 115.026 115.700 0.216 0.000 2.524 18 S HA 0.029 4.470 4.470 -0.049 0.000 0.216 18 S C 1.576 176.246 174.600 0.116 0.000 0.987 18 S CA 0.481 58.754 58.200 0.121 0.000 0.909 18 S CB 0.039 63.304 63.200 0.107 0.000 0.781 18 S HN 0.383 nan 8.310 nan 0.000 0.521 19 L N 1.332 122.622 121.223 0.112 0.000 2.189 19 L HA 0.341 4.652 4.340 -0.049 0.000 0.199 19 L C 1.732 178.600 176.870 -0.002 0.000 1.074 19 L CA 1.300 56.171 54.840 0.052 0.000 0.783 19 L CB -0.554 41.528 42.059 0.038 0.000 0.955 19 L HN 0.182 nan 8.230 nan 0.000 0.460 20 L N -0.886 120.299 121.223 -0.064 0.000 2.081 20 L HA -0.243 4.067 4.340 -0.049 0.000 0.212 20 L C 2.465 179.128 176.870 -0.346 0.000 1.080 20 L CA 1.561 56.253 54.840 -0.247 0.000 0.754 20 L CB -0.736 41.093 42.059 -0.383 0.000 0.893 20 L HN 0.232 nan 8.230 nan 0.000 0.433 21 F N -0.167 119.737 119.950 -0.077 0.000 2.186 21 F HA -0.117 4.380 4.527 -0.050 0.000 0.299 21 F C 2.702 178.375 175.800 -0.210 0.000 1.090 21 F CA 1.022 58.995 58.000 -0.044 0.000 1.307 21 F CB -0.453 38.578 39.000 0.051 0.000 1.019 21 F HN -0.109 nan 8.300 nan 0.000 0.489 22 R N 0.149 120.662 120.500 0.022 0.000 2.115 22 R HA -0.031 4.279 4.340 -0.049 0.000 0.226 22 R C 2.186 178.381 176.300 -0.174 0.000 1.100 22 R CA 1.070 57.131 56.100 -0.064 0.000 0.980 22 R CB -0.431 29.864 30.300 -0.009 0.000 0.875 22 R HN 0.333 nan 8.270 nan 0.000 0.445 23 I N 0.606 121.063 120.570 -0.187 0.000 2.202 23 I HA -0.227 3.913 4.170 -0.049 0.000 0.242 23 I C 2.513 178.444 176.117 -0.309 0.000 1.091 23 I CA 1.201 62.375 61.300 -0.210 0.000 1.368 23 I CB -0.387 37.507 38.000 -0.176 0.000 1.058 23 I HN 0.163 nan 8.210 nan 0.000 0.410 24 A N 0.645 123.189 122.820 -0.461 0.000 2.019 24 A HA -0.078 4.213 4.320 -0.049 0.000 0.219 24 A C 2.370 179.417 177.584 -0.894 0.000 1.164 24 A CA 1.610 53.249 52.037 -0.664 0.000 0.644 24 A CB -0.598 17.903 19.000 -0.831 0.000 0.805 24 A HN 0.445 nan 8.150 nan 0.000 0.449 25 A N -1.871 120.425 122.820 -0.874 0.000 2.206 25 A HA 0.393 4.684 4.320 -0.049 0.000 0.211 25 A C 1.813 179.266 177.584 -0.217 0.000 1.158 25 A CA 1.261 52.995 52.037 -0.505 0.000 0.761 25 A CB -0.820 18.039 19.000 -0.235 0.000 0.801 25 A HN 1.847 nan 8.150 nan 0.000 0.473 26 G N -0.901 107.767 108.800 -0.220 0.000 2.141 26 G HA2 -0.233 3.697 3.960 -0.049 0.000 0.231 26 G HA3 -0.233 3.697 3.960 -0.049 0.000 0.231 26 G C 0.514 175.352 174.900 -0.104 0.000 0.984 26 G CA 0.468 45.487 45.100 -0.135 0.000 0.660 26 G HN 0.539 nan 8.290 nan 0.000 0.525 27 E N -0.905 119.231 120.200 -0.106 0.000 2.347 27 E HA 0.115 4.435 4.350 -0.049 0.000 0.196 27 E C 2.263 178.820 176.600 -0.072 0.000 1.008 27 E CA 0.979 57.337 56.400 -0.070 0.000 0.852 27 E CB 0.041 29.709 29.700 -0.053 0.000 0.783 27 E HN 0.710 nan 8.360 nan 0.000 0.505 28 M N -0.244 119.293 119.600 -0.106 0.000 2.556 28 M HA 0.052 4.502 4.480 -0.049 0.000 0.264 28 M C 1.263 177.475 176.300 -0.147 0.000 1.163 28 M CA 0.955 56.185 55.300 -0.117 0.000 1.186 28 M CB 0.608 33.118 32.600 -0.150 0.000 1.321 28 M HN -0.001 nan 8.290 nan 0.000 0.485 29 L N 0.333 121.454 121.223 -0.170 0.000 2.906 29 L HA 0.464 4.774 4.340 -0.049 0.000 0.255 29 L C 0.107 176.918 176.870 -0.098 0.000 1.166 29 L CA -0.152 54.586 54.840 -0.171 0.000 0.977 29 L CB 0.675 42.581 42.059 -0.254 0.000 1.313 29 L HN 0.493 nan 8.230 nan 0.000 0.549 30 G N 0.296 109.049 108.800 -0.078 0.000 2.742 30 G HA2 -0.131 3.799 3.960 -0.049 0.000 0.686 30 G HA3 -0.131 3.799 3.960 -0.049 0.000 0.686 30 G C -0.030 174.841 174.900 -0.048 0.000 1.220 30 G CA -0.842 44.228 45.100 -0.050 0.000 0.783 30 G HN -0.084 nan 8.290 nan 0.000 0.646 31 K N 0.351 120.731 120.400 -0.033 0.000 2.555 31 K HA 0.011 4.301 4.320 -0.049 0.000 0.193 31 K C 1.519 178.109 176.600 -0.018 0.000 1.032 31 K CA 1.413 57.685 56.287 -0.025 0.000 1.004 31 K CB 0.178 32.671 32.500 -0.012 0.000 0.804 31 K HN 0.759 nan 8.250 nan 0.000 0.496 32 D N -0.910 119.479 120.400 -0.019 0.000 2.398 32 D HA -0.040 4.571 4.640 -0.049 0.000 0.210 32 D C 0.213 176.504 176.300 -0.015 0.000 1.094 32 D CA -0.089 53.904 54.000 -0.012 0.000 0.839 32 D CB 0.118 40.914 40.800 -0.008 0.000 0.963 32 D HN -0.151 nan 8.370 nan 0.000 0.506 33 Q N 1.517 121.301 119.800 -0.027 0.000 2.425 33 Q HA 0.412 4.723 4.340 -0.049 0.000 0.254 33 Q C -2.773 173.206 176.000 -0.036 0.000 1.032 33 Q CA -2.148 53.637 55.803 -0.030 0.000 0.798 33 Q CB 1.818 30.531 28.738 -0.041 0.000 1.210 33 Q HN -0.106 nan 8.270 nan 0.000 0.491 34 P HA 0.090 nan 4.420 nan 0.000 0.271 34 P C -1.217 176.066 177.300 -0.028 0.000 1.218 34 P CA -0.291 62.796 63.100 -0.021 0.000 0.780 34 P CB 0.858 32.554 31.700 -0.006 0.000 0.901 35 V N 0.446 120.337 119.914 -0.039 0.000 2.823 35 V HA 0.613 4.704 4.120 -0.049 0.000 0.312 35 V C -0.705 175.373 176.094 -0.027 0.000 1.072 35 V CA -0.845 61.431 62.300 -0.041 0.000 0.937 35 V CB 2.113 33.886 31.823 -0.083 0.000 1.013 35 V HN 0.280 nan 8.190 nan 0.000 0.430 36 I N 4.398 124.961 120.570 -0.011 0.000 2.354 36 I HA 0.414 4.554 4.170 -0.049 0.000 0.286 36 I C -0.504 175.609 176.117 -0.006 0.000 1.007 36 I CA -0.412 60.886 61.300 -0.004 0.000 1.167 36 I CB 1.619 39.623 38.000 0.008 0.000 1.320 36 I HN 0.480 nan 8.210 nan 0.000 0.458 37 L N 7.077 128.289 121.223 -0.020 0.000 2.290 37 L HA 0.348 4.659 4.340 -0.049 0.000 0.284 37 L C -0.138 176.725 176.870 -0.011 0.000 1.078 37 L CA -0.270 54.555 54.840 -0.024 0.000 0.815 37 L CB 0.705 42.731 42.059 -0.055 0.000 1.162 37 L HN 0.549 nan 8.230 nan 0.000 0.435 38 Q N 5.523 125.325 119.800 0.004 0.000 2.381 38 Q HA 0.494 4.805 4.340 -0.049 0.000 0.263 38 Q C -1.200 174.796 176.000 -0.008 0.000 1.030 38 Q CA -0.375 55.428 55.803 -0.001 0.000 0.772 38 Q CB 2.037 30.786 28.738 0.018 0.000 1.232 38 Q HN 0.548 nan 8.270 nan 0.000 0.476 39 L N 3.128 124.335 121.223 -0.026 0.000 2.307 39 L HA 0.575 4.886 4.340 -0.049 0.000 0.282 39 L C -0.630 176.206 176.870 -0.056 0.000 1.051 39 L CA -0.925 53.897 54.840 -0.030 0.000 0.804 39 L CB 0.815 42.858 42.059 -0.027 0.000 1.197 39 L HN 0.383 nan 8.230 nan 0.000 0.431 40 L N 2.712 123.898 121.223 -0.062 0.000 2.346 40 L HA 0.691 5.001 4.340 -0.049 0.000 0.274 40 L C -0.609 176.226 176.870 -0.058 0.000 1.007 40 L CA 0.130 54.911 54.840 -0.098 0.000 0.818 40 L CB 1.716 43.664 42.059 -0.185 0.000 1.284 40 L HN 0.515 nan 8.230 nan 0.000 0.424 41 E N 2.550 122.715 120.200 -0.059 0.000 2.449 41 E HA 0.430 4.750 4.350 -0.049 0.000 0.278 41 E C -1.189 175.383 176.600 -0.046 0.000 0.992 41 E CA -0.581 55.796 56.400 -0.038 0.000 0.807 41 E CB 2.090 31.777 29.700 -0.021 0.000 1.350 41 E HN 0.696 nan 8.360 nan 0.000 0.462 42 I N -1.556 118.993 120.570 -0.035 0.000 2.720 42 I HA 0.312 4.452 4.170 -0.049 0.000 0.287 42 I C -1.636 174.464 176.117 -0.028 0.000 1.090 42 I CA -1.760 59.520 61.300 -0.035 0.000 1.384 42 I CB 0.511 38.495 38.000 -0.027 0.000 1.420 42 I HN 0.156 nan 8.210 nan 0.000 0.575 43 P HA -0.239 nan 4.420 nan 0.000 0.216 43 P C 1.303 178.594 177.300 -0.016 0.000 1.154 43 P CA 1.489 64.575 63.100 -0.023 0.000 0.865 43 P CB 0.048 31.735 31.700 -0.021 0.000 0.789 44 Q N -1.123 118.669 119.800 -0.014 0.000 2.488 44 Q HA 0.074 4.385 4.340 -0.049 0.000 0.211 44 Q C 1.471 177.465 176.000 -0.009 0.000 0.967 44 Q CA 1.002 56.799 55.803 -0.010 0.000 0.926 44 Q CB -0.842 27.891 28.738 -0.009 0.000 0.992 44 Q HN 0.138 nan 8.270 nan 0.000 0.506 45 A N -1.158 121.656 122.820 -0.010 0.000 2.430 45 A HA 0.168 4.458 4.320 -0.049 0.000 0.243 45 A C 1.210 178.791 177.584 -0.005 0.000 1.254 45 A CA -0.197 51.836 52.037 -0.006 0.000 0.914 45 A CB 0.019 19.016 19.000 -0.005 0.000 0.998 45 A HN 0.227 nan 8.150 nan 0.000 0.515 46 M N -0.063 119.531 119.600 -0.009 0.000 2.213 46 M HA -0.096 4.354 4.480 -0.049 0.000 0.263 46 M C 1.945 178.244 176.300 -0.002 0.000 1.062 46 M CA 1.635 56.930 55.300 -0.008 0.000 1.105 46 M CB -0.913 31.679 32.600 -0.013 0.000 1.385 46 M HN 0.480 nan 8.290 nan 0.000 0.417 47 K N 0.849 121.248 120.400 -0.001 0.000 2.025 47 K HA -0.012 4.278 4.320 -0.049 0.000 0.207 47 K C 1.915 178.520 176.600 0.009 0.000 1.049 47 K CA 1.787 58.076 56.287 0.003 0.000 0.933 47 K CB -0.416 32.084 32.500 0.000 0.000 0.714 47 K HN 0.179 nan 8.250 nan 0.000 0.438 48 A N 0.603 123.428 122.820 0.007 0.000 1.933 48 A HA -0.099 4.192 4.320 -0.049 0.000 0.218 48 A C 2.060 179.661 177.584 0.029 0.000 1.175 48 A CA 1.515 53.560 52.037 0.012 0.000 0.628 48 A CB -0.700 18.301 19.000 0.002 0.000 0.814 48 A HN 0.383 nan 8.150 nan 0.000 0.444 49 L N 0.196 121.433 121.223 0.023 0.000 2.131 49 L HA -0.110 4.201 4.340 -0.049 0.000 0.210 49 L C 2.028 178.916 176.870 0.031 0.000 1.092 49 L CA 2.142 56.999 54.840 0.028 0.000 0.759 49 L CB -0.732 41.333 42.059 0.010 0.000 0.903 49 L HN 0.515 nan 8.230 nan 0.000 0.435 50 E N -0.831 119.383 120.200 0.024 0.000 2.110 50 E HA -0.151 4.169 4.350 -0.049 0.000 0.193 50 E C 2.056 178.681 176.600 0.043 0.000 0.988 50 E CA 0.873 57.288 56.400 0.025 0.000 0.804 50 E CB -0.373 29.337 29.700 0.017 0.000 0.745 50 E HN 0.674 nan 8.360 nan 0.000 0.458 51 G N 0.714 109.545 108.800 0.051 0.000 2.402 51 G HA2 -0.215 3.715 3.960 -0.049 0.000 0.216 51 G HA3 -0.215 3.715 3.960 -0.049 0.000 0.216 51 G C 1.708 176.683 174.900 0.125 0.000 1.162 51 G CA 0.594 45.738 45.100 0.074 0.000 0.777 51 G HN 0.119 nan 8.290 nan 0.000 0.539 52 V N 0.517 120.513 119.914 0.136 0.000 2.358 52 V HA -0.153 3.937 4.120 -0.049 0.000 0.246 52 V C 2.997 179.156 176.094 0.107 0.000 1.047 52 V CA 1.313 63.729 62.300 0.193 0.000 1.035 52 V CB -0.322 31.597 31.823 0.160 0.000 0.658 52 V HN 0.237 nan 8.190 nan 0.000 0.452 53 V N -0.344 119.604 119.914 0.057 0.000 2.332 53 V HA -0.345 3.745 4.120 -0.049 0.000 0.248 53 V C 2.397 178.522 176.094 0.052 0.000 1.055 53 V CA 2.463 64.780 62.300 0.029 0.000 1.038 53 V CB -0.551 31.283 31.823 0.018 0.000 0.651 53 V HN 0.469 nan 8.190 nan 0.000 0.450 54 M N -0.913 118.728 119.600 0.068 0.000 2.159 54 M HA -0.190 4.260 4.480 -0.049 0.000 0.263 54 M C 2.200 178.561 176.300 0.101 0.000 1.063 54 M CA 1.755 57.096 55.300 0.069 0.000 1.110 54 M CB -0.534 32.103 32.600 0.061 0.000 1.374 54 M HN 0.383 nan 8.290 nan 0.000 0.411 55 E N 0.487 120.789 120.200 0.170 0.000 2.106 55 E HA -0.149 4.172 4.350 -0.049 0.000 0.192 55 E C 2.066 178.848 176.600 0.302 0.000 0.984 55 E CA 1.067 57.624 56.400 0.262 0.000 0.806 55 E CB -0.166 29.803 29.700 0.448 0.000 0.750 55 E HN 0.529 nan 8.360 nan 0.000 0.458 56 L N 0.893 122.239 121.223 0.204 0.000 2.056 56 L HA -0.185 4.125 4.340 -0.049 0.000 0.207 56 L C 2.297 179.227 176.870 0.099 0.000 1.078 56 L CA 1.187 56.109 54.840 0.137 0.000 0.749 56 L CB -0.306 41.737 42.059 -0.028 0.000 0.901 56 L HN 0.092 nan 8.230 nan 0.000 0.433 57 E N -0.026 120.211 120.200 0.062 0.000 2.077 57 E HA -0.211 4.110 4.350 -0.049 0.000 0.193 57 E C 1.266 177.855 176.600 -0.018 0.000 0.989 57 E CA 1.159 57.575 56.400 0.027 0.000 0.800 57 E CB -0.097 29.618 29.700 0.026 0.000 0.746 57 E HN 0.447 nan 8.360 nan 0.000 0.452 58 D N -0.251 120.146 120.400 -0.004 0.000 2.378 58 D HA -0.056 4.555 4.640 -0.049 0.000 0.227 58 D C 0.946 177.173 176.300 -0.122 0.000 1.012 58 D CA 0.428 54.406 54.000 -0.037 0.000 0.905 58 D CB -0.088 40.714 40.800 0.002 0.000 0.895 58 D HN 0.204 nan 8.370 nan 0.000 0.532 59 C N -0.028 119.126 119.300 -0.242 0.000 2.780 59 C HA 0.454 4.884 4.460 -0.049 0.000 0.267 59 C C 1.366 175.994 174.990 -0.604 0.000 1.266 59 C CA -0.037 58.636 59.018 -0.575 0.000 1.709 59 C CB -0.835 26.186 27.740 -1.199 0.000 1.975 59 C HN 0.443 nan 8.230 nan 0.000 0.582 60 A N 0.511 123.137 122.820 -0.322 0.000 2.560 60 A HA -0.234 4.056 4.320 -0.049 0.000 0.299 60 A C -0.093 177.420 177.584 -0.119 0.000 1.484 60 A CA 0.442 52.383 52.037 -0.160 0.000 0.749 60 A CB -2.301 16.633 19.000 -0.110 0.000 1.072 60 A HN 0.489 nan 8.150 nan 0.000 0.426 61 F N 0.543 120.504 119.950 0.017 0.000 2.502 61 F HA 0.296 4.794 4.527 -0.049 0.000 0.371 61 F C 0.023 175.825 175.800 0.003 0.000 1.083 61 F CA -0.844 57.163 58.000 0.011 0.000 1.174 61 F CB 0.461 39.465 39.000 0.006 0.000 1.096 61 F HN 0.249 nan 8.300 nan 0.000 0.545 62 P HA -0.101 nan 4.420 nan 0.000 0.226 62 P C 1.220 178.568 177.300 0.081 0.000 1.153 62 P CA 1.227 64.391 63.100 0.106 0.000 0.777 62 P CB 0.404 32.151 31.700 0.078 0.000 0.794 63 L N -1.431 119.841 121.223 0.082 0.000 2.529 63 L HA 0.118 4.429 4.340 -0.049 0.000 0.223 63 L C 1.117 177.992 176.870 0.008 0.000 1.113 63 L CA -0.331 54.521 54.840 0.020 0.000 0.861 63 L CB -0.212 41.830 42.059 -0.028 0.000 1.012 63 L HN -0.046 nan 8.230 nan 0.000 0.461 64 L N 1.133 122.385 121.223 0.049 0.000 2.462 64 L HA 0.161 4.472 4.340 -0.049 0.000 0.283 64 L C 1.290 178.181 176.870 0.034 0.000 1.166 64 L CA 0.172 55.032 54.840 0.035 0.000 0.964 64 L CB 0.553 42.674 42.059 0.104 0.000 1.294 64 L HN 0.008 nan 8.230 nan 0.000 0.449 65 A N 3.435 126.262 122.820 0.013 0.000 2.119 65 A HA 0.520 4.810 4.320 -0.049 0.000 0.216 65 A C 1.019 178.611 177.584 0.012 0.000 1.152 65 A CA 0.852 52.897 52.037 0.013 0.000 0.708 65 A CB -0.394 18.610 19.000 0.007 0.000 0.805 65 A HN 0.754 nan 8.150 nan 0.000 0.460 66 G N -1.756 107.049 108.800 0.009 0.000 2.632 66 G HA2 0.520 4.450 3.960 -0.049 0.000 0.292 66 G HA3 0.520 4.450 3.960 -0.049 0.000 0.292 66 G C -1.999 172.903 174.900 0.003 0.000 1.465 66 G CA -0.391 44.714 45.100 0.007 0.000 0.824 66 G HN 0.679 nan 8.290 nan 0.000 0.509 67 L N 0.250 121.474 121.223 0.002 0.000 2.516 67 L HA 0.831 5.142 4.340 -0.049 0.000 0.267 67 L C -0.868 175.998 176.870 -0.006 0.000 0.957 67 L CA -0.553 54.285 54.840 -0.004 0.000 0.860 67 L CB 2.116 44.176 42.059 0.001 0.000 1.265 67 L HN 0.760 nan 8.230 nan 0.000 0.403 68 E N 3.816 124.009 120.200 -0.012 0.000 2.308 68 E HA 0.844 5.165 4.350 -0.049 0.000 0.275 68 E C -1.831 174.756 176.600 -0.022 0.000 0.890 68 E CA -0.791 55.600 56.400 -0.014 0.000 0.754 68 E CB 2.086 31.777 29.700 -0.014 0.000 1.207 68 E HN 0.837 nan 8.360 nan 0.000 0.426 69 A N 2.790 125.596 122.820 -0.023 0.000 2.342 69 A HA 0.772 5.062 4.320 -0.049 0.000 0.323 69 A C -0.624 176.938 177.584 -0.037 0.000 1.125 69 A CA -0.355 51.665 52.037 -0.028 0.000 0.785 69 A CB 2.068 21.058 19.000 -0.017 0.000 1.221 69 A HN 0.504 nan 8.150 nan 0.000 0.463 70 T N -0.370 114.152 114.554 -0.053 0.000 2.769 70 T HA 0.477 4.797 4.350 -0.049 0.000 0.306 70 T C -1.221 173.433 174.700 -0.078 0.000 1.400 70 T CA 0.185 62.246 62.100 -0.063 0.000 1.007 70 T CB 1.472 70.293 68.868 -0.078 0.000 1.392 70 T HN 0.730 nan 8.240 nan 0.000 0.500 71 D N 0.471 120.826 120.400 -0.075 0.000 2.431 71 D HA 0.238 4.848 4.640 -0.049 0.000 0.213 71 D C -0.182 176.059 176.300 -0.098 0.000 1.130 71 D CA -0.174 53.779 54.000 -0.079 0.000 0.834 71 D CB 0.341 41.109 40.800 -0.054 0.000 0.985 71 D HN 0.347 nan 8.370 nan 0.000 0.504 72 D N 0.663 120.994 120.400 -0.116 0.000 2.381 72 D HA 0.260 4.871 4.640 -0.049 0.000 0.235 72 D C -1.829 174.343 176.300 -0.214 0.000 1.068 72 D CA -2.377 51.548 54.000 -0.125 0.000 0.832 72 D CB 2.437 43.186 40.800 -0.085 0.000 1.101 72 D HN -0.232 nan 8.370 nan 0.000 0.515 73 P HA -0.108 nan 4.420 nan 0.000 0.218 73 P C 0.810 177.879 177.300 -0.386 0.000 1.148 73 P CA 1.264 64.058 63.100 -0.510 0.000 0.822 73 P CB 0.341 31.883 31.700 -0.263 0.000 0.784 74 K N -0.968 119.354 120.400 -0.130 0.000 2.283 74 K HA -0.032 4.258 4.320 -0.049 0.000 0.202 74 K C 1.714 178.290 176.600 -0.039 0.000 1.048 74 K CA 0.827 57.101 56.287 -0.022 0.000 0.948 74 K CB -0.355 32.148 32.500 0.005 0.000 0.742 74 K HN 0.070 nan 8.250 nan 0.000 0.458 75 V N 0.531 120.387 119.914 -0.097 0.000 2.500 75 V HA -0.063 4.027 4.120 -0.049 0.000 0.243 75 V C 2.169 178.208 176.094 -0.092 0.000 1.039 75 V CA 1.633 63.890 62.300 -0.072 0.000 1.053 75 V CB -0.104 31.676 31.823 -0.072 0.000 0.695 75 V HN 0.271 nan 8.190 nan 0.000 0.463 76 A N -0.152 122.540 122.820 -0.212 0.000 1.930 76 A HA -0.118 4.173 4.320 -0.049 0.000 0.217 76 A C 1.801 179.351 177.584 -0.057 0.000 1.175 76 A CA 1.613 53.516 52.037 -0.224 0.000 0.627 76 A CB -0.538 18.204 19.000 -0.430 0.000 0.815 76 A HN 0.495 nan 8.150 nan 0.000 0.443 77 F N -0.166 119.788 119.950 0.007 0.000 2.765 77 F HA 0.261 4.759 4.527 -0.049 0.000 0.302 77 F C 0.829 176.632 175.800 0.005 0.000 1.111 77 F CA -0.585 57.421 58.000 0.010 0.000 1.359 77 F CB -0.595 38.418 39.000 0.022 0.000 1.097 77 F HN -0.017 nan 8.300 nan 0.000 0.577 78 K N 1.979 122.466 120.400 0.146 0.000 2.437 78 K HA -0.089 4.202 4.320 -0.049 0.000 0.277 78 K C 0.372 177.013 176.600 0.068 0.000 1.073 78 K CA 0.530 56.868 56.287 0.086 0.000 1.105 78 K CB -0.658 31.867 32.500 0.043 0.000 0.881 78 K HN 0.173 nan 8.250 nan 0.000 0.475 79 D N 1.419 121.851 120.400 0.053 0.000 2.983 79 D HA -0.241 4.369 4.640 -0.049 0.000 0.225 79 D C -0.606 175.705 176.300 0.018 0.000 1.174 79 D CA 1.351 55.365 54.000 0.025 0.000 0.831 79 D CB -1.369 39.441 40.800 0.016 0.000 1.104 79 D HN 0.693 nan 8.370 nan 0.000 0.421 80 A N 0.397 123.241 122.820 0.040 0.000 2.477 80 A HA 0.131 4.422 4.320 -0.049 0.000 0.246 80 A C 1.232 178.776 177.584 -0.066 0.000 1.078 80 A CA 0.318 52.372 52.037 0.028 0.000 0.770 80 A CB 0.508 19.561 19.000 0.087 0.000 1.011 80 A HN 0.044 nan 8.150 nan 0.000 0.494 81 D N 0.019 120.363 120.400 -0.094 0.000 2.277 81 D HA 0.102 4.712 4.640 -0.049 0.000 0.209 81 D C -0.583 175.348 176.300 -0.615 0.000 0.970 81 D CA 1.469 55.276 54.000 -0.322 0.000 0.874 81 D CB 0.196 40.837 40.800 -0.264 0.000 0.982 81 D HN 0.641 nan 8.370 nan 0.000 0.504 82 Y N -0.334 119.895 120.300 -0.117 0.000 2.512 82 Y HA 0.565 5.085 4.550 -0.050 0.000 0.348 82 Y C -0.443 175.403 175.900 -0.090 0.000 0.990 82 Y CA -1.251 56.765 58.100 -0.141 0.000 1.033 82 Y CB 2.327 40.709 38.460 -0.130 0.000 1.259 82 Y HN -0.230 nan 8.280 nan 0.000 0.461 83 A N 2.735 125.580 122.820 0.042 0.000 2.414 83 A HA 0.738 5.028 4.320 -0.049 0.000 0.286 83 A C -2.091 175.521 177.584 0.046 0.000 1.073 83 A CA -0.528 51.518 52.037 0.015 0.000 0.727 83 A CB 0.557 19.438 19.000 -0.199 0.000 1.215 83 A HN 0.587 nan 8.150 nan 0.000 0.430 84 L N 3.153 124.433 121.223 0.096 0.000 2.277 84 L HA 0.396 4.706 4.340 -0.049 0.000 0.284 84 L C -0.271 176.677 176.870 0.130 0.000 1.028 84 L CA 0.197 55.092 54.840 0.091 0.000 0.835 84 L CB 1.173 43.272 42.059 0.066 0.000 1.215 84 L HN 0.642 nan 8.230 nan 0.000 0.425 85 L N 4.577 125.893 121.223 0.155 0.000 2.358 85 L HA 0.213 4.524 4.340 -0.049 0.000 0.274 85 L C 0.953 177.953 176.870 0.216 0.000 1.136 85 L CA -0.259 54.722 54.840 0.236 0.000 0.970 85 L CB 0.466 42.758 42.059 0.388 0.000 1.314 85 L HN 0.485 nan 8.230 nan 0.000 0.427 86 V N 1.445 121.450 119.914 0.152 0.000 2.685 86 V HA 0.053 4.144 4.120 -0.049 0.000 0.244 86 V C 1.579 177.747 176.094 0.122 0.000 1.054 86 V CA 0.763 63.133 62.300 0.117 0.000 1.076 86 V CB -0.036 31.836 31.823 0.081 0.000 0.725 86 V HN 0.801 nan 8.190 nan 0.000 0.467 87 G N 0.018 108.876 108.800 0.097 0.000 2.343 87 G HA2 0.514 4.445 3.960 -0.049 0.000 0.254 87 G HA3 0.514 4.445 3.960 -0.049 0.000 0.254 87 G C -0.204 174.736 174.900 0.066 0.000 1.277 87 G CA 0.815 45.949 45.100 0.057 0.000 0.909 87 G HN 0.582 nan 8.290 nan 0.000 0.502 88 A N 1.960 124.836 122.820 0.093 0.000 2.985 88 A HA 0.950 5.241 4.320 -0.049 0.000 0.248 88 A C 0.275 177.906 177.584 0.080 0.000 1.195 88 A CA -0.067 52.063 52.037 0.155 0.000 0.798 88 A CB 0.494 19.645 19.000 0.252 0.000 1.376 88 A HN 1.824 nan 8.150 nan 0.000 0.574 89 A N 1.424 124.307 122.820 0.106 0.000 2.366 89 A HA 0.636 4.927 4.320 -0.049 0.000 0.272 89 A C -2.165 175.450 177.584 0.051 0.000 1.135 89 A CA -1.239 50.836 52.037 0.064 0.000 0.804 89 A CB -0.588 18.456 19.000 0.074 0.000 1.064 89 A HN 0.543 nan 8.150 nan 0.000 0.499 90 P HA 0.137 nan 4.420 nan 0.000 0.275 90 P C -0.552 176.764 177.300 0.027 0.000 1.228 90 P CA -0.584 62.532 63.100 0.028 0.000 0.786 90 P CB 0.592 32.303 31.700 0.018 0.000 0.927 91 R N 3.102 123.617 120.500 0.025 0.000 2.459 91 R HA 0.076 4.387 4.340 -0.049 0.000 0.301 91 R C 0.364 176.674 176.300 0.018 0.000 1.286 91 R CA 0.116 56.230 56.100 0.023 0.000 1.046 91 R CB -0.719 29.594 30.300 0.022 0.000 1.071 91 R HN 0.524 nan 8.270 nan 0.000 0.512 92 K N 2.104 122.514 120.400 0.018 0.000 2.202 92 K HA 0.287 4.578 4.320 -0.049 0.000 0.264 92 K C -0.632 175.975 176.600 0.012 0.000 1.010 92 K CA -0.363 55.932 56.287 0.014 0.000 0.940 92 K CB 0.872 33.380 32.500 0.014 0.000 0.983 92 K HN 0.512 nan 8.250 nan 0.000 0.475 93 A N 1.649 124.475 122.820 0.009 0.000 2.371 93 A HA 0.436 4.727 4.320 -0.049 0.000 0.257 93 A C 0.843 178.432 177.584 0.008 0.000 1.089 93 A CA 0.291 52.333 52.037 0.008 0.000 0.794 93 A CB -0.100 18.904 19.000 0.006 0.000 1.029 93 A HN 1.091 nan 8.150 nan 0.000 0.488 94 G N 0.355 109.160 108.800 0.007 0.000 2.249 94 G HA2 -0.216 3.715 3.960 -0.049 0.000 0.273 94 G HA3 -0.216 3.715 3.960 -0.049 0.000 0.273 94 G C 0.025 174.930 174.900 0.008 0.000 1.036 94 G CA 0.782 45.886 45.100 0.007 0.000 0.824 94 G HN 1.264 nan 8.290 nan 0.000 0.504 95 M N 0.122 119.728 119.600 0.010 0.000 2.243 95 M HA 0.623 5.073 4.480 -0.049 0.000 0.324 95 M C -0.193 176.115 176.300 0.013 0.000 1.031 95 M CA -0.776 54.532 55.300 0.013 0.000 0.949 95 M CB 1.053 33.662 32.600 0.015 0.000 1.615 95 M HN 0.092 nan 8.290 nan 0.000 0.430 96 E N 1.853 122.061 120.200 0.013 0.000 2.342 96 E HA 0.226 4.546 4.350 -0.049 0.000 0.257 96 E C 0.529 177.139 176.600 0.016 0.000 1.150 96 E CA -0.257 56.151 56.400 0.013 0.000 0.926 96 E CB 0.728 30.435 29.700 0.010 0.000 1.074 96 E HN 0.606 nan 8.360 nan 0.000 0.449 97 R N 1.412 121.921 120.500 0.016 0.000 2.094 97 R HA -0.176 4.135 4.340 -0.049 0.000 0.239 97 R C 1.992 178.305 176.300 0.022 0.000 1.137 97 R CA 2.124 58.236 56.100 0.020 0.000 0.943 97 R CB -0.208 30.102 30.300 0.016 0.000 0.850 97 R HN 0.550 nan 8.270 nan 0.000 0.433 98 R N -0.070 120.440 120.500 0.017 0.000 2.103 98 R HA -0.198 4.113 4.340 -0.049 0.000 0.242 98 R C 1.662 177.975 176.300 0.021 0.000 1.142 98 R CA 2.339 58.449 56.100 0.017 0.000 0.960 98 R CB -0.711 29.596 30.300 0.013 0.000 0.858 98 R HN 0.387 nan 8.270 nan 0.000 0.439 99 D N 0.004 120.416 120.400 0.020 0.000 2.178 99 D HA -0.173 4.437 4.640 -0.049 0.000 0.201 99 D C 1.907 178.224 176.300 0.029 0.000 0.980 99 D CA 0.758 54.771 54.000 0.022 0.000 0.842 99 D CB -0.006 40.805 40.800 0.018 0.000 0.948 99 D HN 0.202 nan 8.370 nan 0.000 0.472 100 L N -0.193 121.049 121.223 0.032 0.000 2.017 100 L HA -0.085 4.226 4.340 -0.049 0.000 0.208 100 L C 1.896 178.798 176.870 0.053 0.000 1.073 100 L CA 1.391 56.256 54.840 0.042 0.000 0.745 100 L CB -0.647 41.437 42.059 0.042 0.000 0.894 100 L HN 0.075 nan 8.230 nan 0.000 0.432 101 L N -0.414 120.836 121.223 0.046 0.000 2.043 101 L HA -0.259 4.051 4.340 -0.049 0.000 0.212 101 L C 2.657 179.560 176.870 0.056 0.000 1.075 101 L CA 1.775 56.645 54.840 0.049 0.000 0.752 101 L CB -1.034 41.045 42.059 0.034 0.000 0.891 101 L HN 0.427 nan 8.230 nan 0.000 0.432 102 Q N -1.225 118.602 119.800 0.044 0.000 2.119 102 Q HA -0.134 4.177 4.340 -0.049 0.000 0.201 102 Q C 2.319 178.350 176.000 0.050 0.000 0.972 102 Q CA 1.466 57.294 55.803 0.041 0.000 0.847 102 Q CB -0.204 28.551 28.738 0.029 0.000 0.903 102 Q HN 0.402 nan 8.270 nan 0.000 0.433 103 V N 1.971 121.916 119.914 0.052 0.000 2.307 103 V HA -0.246 3.845 4.120 -0.049 0.000 0.245 103 V C 1.894 178.034 176.094 0.078 0.000 1.045 103 V CA 1.666 63.996 62.300 0.051 0.000 1.024 103 V CB -0.591 31.259 31.823 0.044 0.000 0.651 103 V HN 0.375 nan 8.190 nan 0.000 0.449 104 N N 0.874 119.650 118.700 0.126 0.000 2.166 104 N HA -0.124 4.586 4.740 -0.049 0.000 0.186 104 N C 1.947 177.624 175.510 0.278 0.000 1.019 104 N CA 1.640 54.841 53.050 0.252 0.000 0.856 104 N CB -0.600 38.060 38.487 0.290 0.000 0.993 104 N HN 0.539 nan 8.380 nan 0.000 0.426 105 G N 1.369 110.269 108.800 0.166 0.000 2.469 105 G HA2 -0.296 3.635 3.960 -0.049 0.000 0.219 105 G HA3 -0.296 3.635 3.960 -0.049 0.000 0.219 105 G C 1.610 176.576 174.900 0.109 0.000 1.150 105 G CA 0.945 46.123 45.100 0.131 0.000 0.763 105 G HN 0.343 nan 8.290 nan 0.000 0.561 106 K N -0.046 120.398 120.400 0.073 0.000 2.062 106 K HA 0.082 4.372 4.320 -0.049 0.000 0.205 106 K C 2.487 179.097 176.600 0.016 0.000 1.051 106 K CA 0.695 57.006 56.287 0.039 0.000 0.941 106 K CB -0.213 32.300 32.500 0.022 0.000 0.719 106 K HN 0.372 nan 8.250 nan 0.000 0.440 107 I N 0.187 120.748 120.570 -0.016 0.000 2.142 107 I HA -0.255 3.885 4.170 -0.049 0.000 0.240 107 I C 1.751 177.719 176.117 -0.249 0.000 1.078 107 I CA 1.371 62.567 61.300 -0.172 0.000 1.343 107 I CB -0.216 37.588 38.000 -0.326 0.000 1.046 107 I HN 0.098 nan 8.210 nan 0.000 0.405 108 F N 0.696 120.686 119.950 0.066 0.000 2.456 108 F HA -0.118 4.380 4.527 -0.048 0.000 0.298 108 F C 2.755 178.592 175.800 0.062 0.000 1.104 108 F CA 1.371 59.418 58.000 0.078 0.000 1.435 108 F CB -0.912 38.125 39.000 0.063 0.000 1.078 108 F HN 0.150 nan 8.300 nan 0.000 0.546 109 T N -2.205 112.445 114.554 0.159 0.000 2.812 109 T HA -0.195 4.126 4.350 -0.049 0.000 0.264 109 T C 1.842 176.594 174.700 0.086 0.000 1.042 109 T CA 1.319 63.477 62.100 0.096 0.000 1.140 109 T CB -0.532 68.372 68.868 0.060 0.000 0.870 109 T HN 0.399 nan 8.240 nan 0.000 0.445 110 E N 1.238 121.479 120.200 0.068 0.000 2.051 110 E HA -0.213 4.108 4.350 -0.049 0.000 0.192 110 E C 2.450 179.126 176.600 0.127 0.000 0.991 110 E CA 1.089 57.530 56.400 0.069 0.000 0.799 110 E CB -0.169 29.549 29.700 0.031 0.000 0.748 110 E HN 0.649 nan 8.360 nan 0.000 0.449 111 Q N -0.485 119.403 119.800 0.147 0.000 2.167 111 Q HA -0.067 4.244 4.340 -0.049 0.000 0.202 111 Q C 2.192 178.342 176.000 0.251 0.000 0.970 111 Q CA 1.062 57.048 55.803 0.306 0.000 0.855 111 Q CB -0.080 28.820 28.738 0.271 0.000 0.911 111 Q HN 0.404 nan 8.270 nan 0.000 0.438 112 G N 0.951 109.877 108.800 0.210 0.000 2.408 112 G HA2 -0.224 3.706 3.960 -0.049 0.000 0.217 112 G HA3 -0.224 3.706 3.960 -0.049 0.000 0.217 112 G C 1.493 176.484 174.900 0.151 0.000 1.150 112 G CA 0.239 45.455 45.100 0.194 0.000 0.776 112 G HN 0.090 nan 8.290 nan 0.000 0.542 113 R N 0.799 121.376 120.500 0.128 0.000 2.066 113 R HA 0.090 4.401 4.340 -0.049 0.000 0.232 113 R C 2.965 179.348 176.300 0.137 0.000 1.131 113 R CA 1.229 57.394 56.100 0.108 0.000 0.955 113 R CB -1.181 29.169 30.300 0.082 0.000 0.851 113 R HN 0.328 nan 8.270 nan 0.000 0.432 114 A N 1.560 124.496 122.820 0.192 0.000 1.883 114 A HA -0.133 4.157 4.320 -0.049 0.000 0.217 114 A C 2.441 180.184 177.584 0.263 0.000 1.186 114 A CA 1.236 53.425 52.037 0.252 0.000 0.624 114 A CB -0.700 18.530 19.000 0.384 0.000 0.822 114 A HN 0.177 nan 8.150 nan 0.000 0.444 115 L N -0.723 120.625 121.223 0.210 0.000 1.989 115 L HA -0.252 4.058 4.340 -0.049 0.000 0.211 115 L C 3.083 180.015 176.870 0.104 0.000 1.071 115 L CA 1.354 56.227 54.840 0.056 0.000 0.749 115 L CB -0.556 41.462 42.059 -0.067 0.000 0.890 115 L HN 0.437 nan 8.230 nan 0.000 0.431 116 A N -0.869 122.031 122.820 0.133 0.000 2.019 116 A HA -0.251 4.040 4.320 -0.049 0.000 0.219 116 A C 2.264 179.900 177.584 0.088 0.000 1.164 116 A CA 1.953 54.059 52.037 0.114 0.000 0.644 116 A CB -0.438 18.625 19.000 0.106 0.000 0.805 116 A HN 0.547 nan 8.150 nan 0.000 0.449 117 E N -0.450 119.807 120.200 0.095 0.000 2.102 117 E HA -0.047 4.274 4.350 -0.049 0.000 0.190 117 E C 1.586 178.230 176.600 0.074 0.000 0.971 117 E CA 1.395 57.842 56.400 0.078 0.000 0.821 117 E CB 0.140 29.888 29.700 0.079 0.000 0.777 117 E HN 0.523 nan 8.360 nan 0.000 0.460 118 V N -2.569 117.403 119.914 0.097 0.000 3.604 118 V HA 0.530 4.620 4.120 -0.049 0.000 0.277 118 V C 0.704 176.847 176.094 0.080 0.000 1.399 118 V CA 0.025 62.377 62.300 0.086 0.000 1.034 118 V CB 0.330 32.212 31.823 0.098 0.000 0.824 118 V HN 0.202 nan 8.190 nan 0.000 0.439 119 A N 1.107 123.974 122.820 0.080 0.000 2.272 119 A HA 0.586 4.877 4.320 -0.049 0.000 0.275 119 A C 0.376 177.962 177.584 0.003 0.000 1.096 119 A CA -0.546 51.514 52.037 0.039 0.000 0.822 119 A CB 0.282 19.279 19.000 -0.004 0.000 1.088 119 A HN 0.284 nan 8.150 nan 0.000 0.495 120 K N 0.153 120.534 120.400 -0.032 0.000 2.414 120 K HA 0.029 4.320 4.320 -0.049 0.000 0.272 120 K C 0.541 177.113 176.600 -0.048 0.000 0.993 120 K CA -0.025 56.233 56.287 -0.049 0.000 0.964 120 K CB 0.604 33.049 32.500 -0.092 0.000 0.925 120 K HN 0.552 nan 8.250 nan 0.000 0.487 121 K N 1.090 121.472 120.400 -0.030 0.000 2.280 121 K HA -0.154 4.136 4.320 -0.049 0.000 0.202 121 K C 0.827 177.410 176.600 -0.028 0.000 1.047 121 K CA 1.278 57.558 56.287 -0.012 0.000 0.942 121 K CB -0.066 32.432 32.500 -0.002 0.000 0.739 121 K HN 0.493 nan 8.250 nan 0.000 0.457 122 D N -0.243 120.112 120.400 -0.074 0.000 2.525 122 D HA 0.009 4.619 4.640 -0.049 0.000 0.229 122 D C -0.881 175.301 176.300 -0.197 0.000 1.202 122 D CA -0.195 53.743 54.000 -0.105 0.000 0.828 122 D CB 0.284 41.018 40.800 -0.110 0.000 1.008 122 D HN -0.174 nan 8.370 nan 0.000 0.493 123 V N 1.456 121.250 119.914 -0.200 0.000 2.617 123 V HA 0.050 4.141 4.120 -0.049 0.000 0.304 123 V C -0.239 175.647 176.094 -0.346 0.000 1.040 123 V CA 0.048 62.168 62.300 -0.299 0.000 1.149 123 V CB 0.464 32.145 31.823 -0.237 0.000 0.914 123 V HN 0.015 nan 8.190 nan 0.000 0.487 124 K N 6.328 126.437 120.400 -0.484 0.000 2.248 124 K HA 0.480 4.771 4.320 -0.049 0.000 0.281 124 K C -0.788 175.680 176.600 -0.220 0.000 1.054 124 K CA -0.286 55.719 56.287 -0.469 0.000 0.903 124 K CB 1.517 33.416 32.500 -1.000 0.000 1.077 124 K HN 0.519 nan 8.250 nan 0.000 0.474 125 V N 4.060 123.934 119.914 -0.067 0.000 2.459 125 V HA 0.401 4.491 4.120 -0.049 0.000 0.295 125 V C -0.601 175.602 176.094 0.182 0.000 1.029 125 V CA -1.114 61.127 62.300 -0.098 0.000 0.874 125 V CB 1.641 33.114 31.823 -0.583 0.000 0.985 125 V HN 0.557 nan 8.190 nan 0.000 0.438 126 L N 6.130 127.434 121.223 0.135 0.000 2.349 126 L HA 0.712 5.022 4.340 -0.049 0.000 0.278 126 L C -0.670 176.220 176.870 0.034 0.000 0.996 126 L CA -0.105 54.781 54.840 0.077 0.000 0.825 126 L CB 1.912 43.975 42.059 0.007 0.000 1.243 126 L HN 0.426 nan 8.230 nan 0.000 0.412 127 V N 6.453 126.375 119.914 0.013 0.000 2.370 127 V HA 0.333 4.423 4.120 -0.049 0.000 0.279 127 V C 0.649 176.717 176.094 -0.043 0.000 1.029 127 V CA -0.245 62.073 62.300 0.030 0.000 0.870 127 V CB 1.335 33.149 31.823 -0.015 0.000 0.984 127 V HN 0.750 nan 8.190 nan 0.000 0.451 128 V N 3.455 123.370 119.914 0.000 0.000 3.307 128 V HA 0.260 4.351 4.120 -0.049 0.000 0.244 128 V C 1.504 177.583 176.094 -0.025 0.000 1.196 128 V CA 0.731 63.012 62.300 -0.032 0.000 1.132 128 V CB 0.142 31.962 31.823 -0.004 0.000 0.875 128 V HN 0.902 nan 8.190 nan 0.000 0.468 129 G N 1.843 110.684 108.800 0.068 0.000 2.305 129 G HA2 0.080 4.010 3.960 -0.049 0.000 0.243 129 G HA3 0.080 4.010 3.960 -0.049 0.000 0.243 129 G C -0.183 174.699 174.900 -0.029 0.000 1.288 129 G CA 0.042 45.205 45.100 0.104 0.000 0.901 129 G HN 0.260 nan 8.290 nan 0.000 0.516 130 N N 1.946 120.607 118.700 -0.065 0.000 2.530 130 N HA 0.324 5.034 4.740 -0.049 0.000 0.277 130 N C -2.257 173.213 175.510 -0.066 0.000 1.168 130 N CA -1.360 51.585 53.050 -0.176 0.000 0.979 130 N CB 1.717 40.097 38.487 -0.177 0.000 1.141 130 N HN 0.280 nan 8.380 nan 0.000 0.459 131 P HA 0.132 nan 4.420 nan 0.000 0.286 131 P C 0.051 177.209 177.300 -0.236 0.000 1.321 131 P CA -0.167 62.859 63.100 -0.124 0.000 0.790 131 P CB 0.701 32.501 31.700 0.166 0.000 0.897 132 A N 5.748 128.296 122.820 -0.455 0.000 1.881 132 A HA -0.318 3.972 4.320 -0.049 0.000 0.219 132 A C 1.927 179.436 177.584 -0.124 0.000 1.215 132 A CA 2.511 54.384 52.037 -0.274 0.000 0.648 132 A CB -1.602 17.241 19.000 -0.261 0.000 0.832 132 A HN 0.467 nan 8.150 nan 0.000 0.455 133 N N -0.618 118.103 118.700 0.034 0.000 2.069 133 N HA -0.102 4.608 4.740 -0.049 0.000 0.191 133 N C 1.641 177.163 175.510 0.020 0.000 1.031 133 N CA 2.090 55.177 53.050 0.062 0.000 0.852 133 N CB -0.759 37.793 38.487 0.108 0.000 1.018 133 N HN 0.516 nan 8.380 nan 0.000 0.423 134 T N 0.590 115.142 114.554 -0.004 0.000 2.904 134 T HA 0.029 4.350 4.350 -0.049 0.000 0.267 134 T C 1.392 176.005 174.700 -0.145 0.000 1.059 134 T CA 0.635 62.709 62.100 -0.043 0.000 1.137 134 T CB -0.167 68.693 68.868 -0.014 0.000 0.879 134 T HN 0.237 nan 8.240 nan 0.000 0.467 135 N N 1.567 120.091 118.700 -0.292 0.000 2.188 135 N HA 0.042 4.752 4.740 -0.049 0.000 0.184 135 N C 2.098 177.322 175.510 -0.477 0.000 1.018 135 N CA 1.140 53.791 53.050 -0.666 0.000 0.858 135 N CB -0.419 37.222 38.487 -1.409 0.000 0.989 135 N HN 0.404 nan 8.380 nan 0.000 0.426 136 A N 1.069 123.756 122.820 -0.221 0.000 1.930 136 A HA -0.080 4.211 4.320 -0.049 0.000 0.217 136 A C 2.220 179.864 177.584 0.099 0.000 1.175 136 A CA 0.867 52.936 52.037 0.052 0.000 0.627 136 A CB -0.640 18.445 19.000 0.142 0.000 0.815 136 A HN 0.241 nan 8.150 nan 0.000 0.443 137 L N 0.150 121.371 121.223 -0.003 0.000 2.017 137 L HA -0.131 4.180 4.340 -0.049 0.000 0.208 137 L C 2.211 178.838 176.870 -0.406 0.000 1.073 137 L CA 1.914 56.638 54.840 -0.194 0.000 0.745 137 L CB -0.499 41.497 42.059 -0.105 0.000 0.894 137 L HN 0.429 nan 8.230 nan 0.000 0.432 138 I N -0.289 120.154 120.570 -0.211 0.000 2.226 138 I HA -0.311 3.830 4.170 -0.049 0.000 0.245 138 I C 2.611 178.653 176.117 -0.124 0.000 1.100 138 I CA 1.174 62.386 61.300 -0.147 0.000 1.374 138 I CB -0.731 37.257 38.000 -0.020 0.000 1.057 138 I HN 0.416 nan 8.210 nan 0.000 0.413 139 A N 1.198 123.994 122.820 -0.039 0.000 1.845 139 A HA -0.276 4.014 4.320 -0.049 0.000 0.215 139 A C 2.309 179.694 177.584 -0.333 0.000 1.195 139 A CA 2.111 54.170 52.037 0.036 0.000 0.616 139 A CB -1.266 17.937 19.000 0.340 0.000 0.832 139 A HN 0.612 nan 8.150 nan 0.000 0.443 140 Y N -0.507 119.364 120.300 -0.715 0.000 2.352 140 Y HA 0.009 4.529 4.550 -0.049 0.000 0.292 140 Y C 1.700 177.322 175.900 -0.464 0.000 1.136 140 Y CA 1.438 58.870 58.100 -1.113 0.000 1.227 140 Y CB -0.249 37.639 38.460 -0.953 0.000 0.991 140 Y HN 0.050 nan 8.280 nan 0.000 0.545 141 K N 0.724 120.730 120.400 -0.657 0.000 2.288 141 K HA -0.028 4.262 4.320 -0.049 0.000 0.201 141 K C 0.453 176.939 176.600 -0.190 0.000 1.048 141 K CA 0.674 56.711 56.287 -0.417 0.000 0.956 141 K CB -0.257 31.969 32.500 -0.456 0.000 0.746 141 K HN 0.534 nan 8.250 nan 0.000 0.461 142 N N 0.186 118.784 118.700 -0.170 0.000 2.273 142 N HA 0.084 4.794 4.740 -0.049 0.000 0.231 142 N C -0.577 174.912 175.510 -0.036 0.000 1.134 142 N CA 0.051 53.059 53.050 -0.069 0.000 0.856 142 N CB 1.127 39.598 38.487 -0.026 0.000 1.068 142 N HN -0.048 nan 8.380 nan 0.000 0.510 143 A N 2.059 124.835 122.820 -0.073 0.000 3.165 143 A HA 0.316 4.606 4.320 -0.049 0.000 0.331 143 A C -2.377 175.227 177.584 0.033 0.000 1.034 143 A CA -1.222 50.814 52.037 -0.001 0.000 0.906 143 A CB 0.329 19.311 19.000 -0.030 0.000 1.054 143 A HN -0.069 nan 8.150 nan 0.000 0.484 144 P HA 0.212 nan 4.420 nan 0.000 0.264 144 P C 0.990 178.324 177.300 0.056 0.000 1.193 144 P CA 1.766 64.891 63.100 0.041 0.000 0.763 144 P CB 1.072 32.791 31.700 0.031 0.000 0.810 145 G N 2.084 110.917 108.800 0.056 0.000 2.217 145 G HA2 -0.204 3.727 3.960 -0.049 0.000 0.246 145 G HA3 -0.204 3.727 3.960 -0.049 0.000 0.246 145 G C -0.061 174.884 174.900 0.075 0.000 0.990 145 G CA -0.151 44.983 45.100 0.056 0.000 0.627 145 G HN 0.487 nan 8.290 nan 0.000 0.522 146 L N 0.494 121.784 121.223 0.113 0.000 2.352 146 L HA 0.397 4.708 4.340 -0.049 0.000 0.269 146 L C 0.746 177.720 176.870 0.174 0.000 1.034 146 L CA -0.820 54.121 54.840 0.168 0.000 0.806 146 L CB 1.462 43.702 42.059 0.303 0.000 1.244 146 L HN 0.276 nan 8.230 nan 0.000 0.447 147 N N 1.951 120.754 118.700 0.172 0.000 2.416 147 N HA 0.079 4.789 4.740 -0.049 0.000 0.265 147 N C -1.850 173.786 175.510 0.210 0.000 1.195 147 N CA -1.279 51.851 53.050 0.134 0.000 0.943 147 N CB 1.208 39.748 38.487 0.088 0.000 1.115 147 N HN 0.320 nan 8.380 nan 0.000 0.481 148 P HA -0.181 nan 4.420 nan 0.000 0.216 148 P C 0.612 177.885 177.300 -0.044 0.000 1.150 148 P CA 1.300 64.308 63.100 -0.153 0.000 0.843 148 P CB 0.177 31.617 31.700 -0.433 0.000 0.787 149 R N -1.112 119.402 120.500 0.022 0.000 2.285 149 R HA -0.012 4.299 4.340 -0.049 0.000 0.213 149 R C 1.124 177.594 176.300 0.283 0.000 1.068 149 R CA 0.687 56.852 56.100 0.108 0.000 1.004 149 R CB -0.664 29.624 30.300 -0.019 0.000 0.873 149 R HN 0.254 nan 8.270 nan 0.000 0.467 150 N N 0.019 118.911 118.700 0.321 0.000 2.398 150 N HA 0.006 4.716 4.740 -0.049 0.000 0.188 150 N C -0.750 174.932 175.510 0.286 0.000 1.122 150 N CA 0.526 53.820 53.050 0.406 0.000 0.866 150 N CB 0.282 38.879 38.487 0.183 0.000 0.970 150 N HN 0.011 nan 8.380 nan 0.000 0.462 151 F N 0.720 120.801 119.950 0.218 0.000 2.361 151 F HA 0.284 4.782 4.527 -0.050 0.000 0.364 151 F C 0.939 176.825 175.800 0.142 0.000 1.117 151 F CA -0.782 57.337 58.000 0.198 0.000 1.071 151 F CB 1.154 40.274 39.000 0.200 0.000 1.188 151 F HN -0.228 nan 8.300 nan 0.000 0.464 152 T N 0.368 115.064 114.554 0.236 0.000 2.907 152 T HA 0.948 5.269 4.350 -0.049 0.000 0.290 152 T C -0.758 173.988 174.700 0.077 0.000 1.066 152 T CA -0.977 61.187 62.100 0.106 0.000 1.012 152 T CB 2.029 70.896 68.868 -0.003 0.000 1.184 152 T HN 0.670 nan 8.240 nan 0.000 0.522 153 A N 1.663 124.498 122.820 0.025 0.000 2.413 153 A HA 0.766 5.057 4.320 -0.049 0.000 0.307 153 A C -0.437 177.098 177.584 -0.082 0.000 1.087 153 A CA -1.079 50.935 52.037 -0.038 0.000 0.750 153 A CB 1.670 20.668 19.000 -0.003 0.000 1.296 153 A HN 1.067 nan 8.150 nan 0.000 0.423 154 M N 2.078 121.592 119.600 -0.143 0.000 2.180 154 M HA 0.381 4.831 4.480 -0.049 0.000 0.358 154 M C 0.511 176.807 176.300 -0.006 0.000 1.233 154 M CA 0.564 55.797 55.300 -0.112 0.000 1.114 154 M CB 0.819 33.328 32.600 -0.151 0.000 1.594 154 M HN 0.825 nan 8.290 nan 0.000 0.467 155 T N -0.326 114.251 114.554 0.039 0.000 3.130 155 T HA 0.191 4.512 4.350 -0.049 0.000 0.288 155 T C 1.130 175.869 174.700 0.065 0.000 0.936 155 T CA -0.482 61.641 62.100 0.039 0.000 0.897 155 T CB -0.035 68.835 68.868 0.003 0.000 1.178 155 T HN 0.731 nan 8.240 nan 0.000 0.543 156 R N 1.409 121.956 120.500 0.078 0.000 2.127 156 R HA 0.129 4.439 4.340 -0.049 0.000 0.238 156 R C 1.955 178.327 176.300 0.122 0.000 1.134 156 R CA 1.085 57.238 56.100 0.089 0.000 0.975 156 R CB -1.216 29.144 30.300 0.100 0.000 0.865 156 R HN 0.425 nan 8.270 nan 0.000 0.447 157 L N 0.643 121.916 121.223 0.083 0.000 2.046 157 L HA -0.120 4.191 4.340 -0.049 0.000 0.208 157 L C 1.315 178.225 176.870 0.066 0.000 1.077 157 L CA 2.048 56.929 54.840 0.069 0.000 0.747 157 L CB -0.658 41.428 42.059 0.045 0.000 0.896 157 L HN 0.227 nan 8.230 nan 0.000 0.432 158 D N -1.590 118.847 120.400 0.063 0.000 2.117 158 D HA -0.256 4.354 4.640 -0.049 0.000 0.197 158 D C 1.909 178.243 176.300 0.057 0.000 0.987 158 D CA 1.470 55.491 54.000 0.035 0.000 0.829 158 D CB -0.219 40.597 40.800 0.027 0.000 0.961 158 D HN 0.578 nan 8.370 nan 0.000 0.460 159 H N 1.533 120.605 119.070 0.002 0.000 2.293 159 H HA -0.097 4.428 4.556 -0.051 0.000 0.300 159 H C 1.666 177.011 175.328 0.028 0.000 1.082 159 H CA 1.324 57.381 56.048 0.016 0.000 1.308 159 H CB 0.277 30.050 29.762 0.017 0.000 1.375 159 H HN -0.001 nan 8.280 nan 0.000 0.495 160 N N 0.813 119.602 118.700 0.148 0.000 2.120 160 N HA -0.104 4.607 4.740 -0.049 0.000 0.188 160 N C 2.246 177.768 175.510 0.021 0.000 1.024 160 N CA 0.800 53.897 53.050 0.078 0.000 0.852 160 N CB -0.407 38.140 38.487 0.100 0.000 1.003 160 N HN 0.389 nan 8.380 nan 0.000 0.424 161 R N 0.563 121.073 120.500 0.017 0.000 2.096 161 R HA 0.009 4.320 4.340 -0.049 0.000 0.235 161 R C 2.166 178.457 176.300 -0.015 0.000 1.127 161 R CA 1.303 57.399 56.100 -0.006 0.000 0.968 161 R CB -0.294 29.989 30.300 -0.029 0.000 0.861 161 R HN 0.197 nan 8.270 nan 0.000 0.440 162 A N 1.475 124.276 122.820 -0.033 0.000 1.877 162 A HA -0.203 4.087 4.320 -0.049 0.000 0.216 162 A C 1.908 179.604 177.584 0.188 0.000 1.186 162 A CA 1.462 53.534 52.037 0.059 0.000 0.620 162 A CB -0.296 18.752 19.000 0.079 0.000 0.822 162 A HN 0.202 nan 8.150 nan 0.000 0.443 163 K N -0.284 120.123 120.400 0.013 0.000 2.063 163 K HA -0.119 4.172 4.320 -0.049 0.000 0.208 163 K C 2.297 178.927 176.600 0.049 0.000 1.048 163 K CA 1.250 57.530 56.287 -0.011 0.000 0.928 163 K CB -0.365 32.085 32.500 -0.084 0.000 0.713 163 K HN 0.453 nan 8.250 nan 0.000 0.442 164 A N 1.289 124.142 122.820 0.055 0.000 1.902 164 A HA -0.206 4.084 4.320 -0.049 0.000 0.217 164 A C 2.112 179.766 177.584 0.116 0.000 1.181 164 A CA 1.326 53.401 52.037 0.064 0.000 0.623 164 A CB -0.338 18.691 19.000 0.048 0.000 0.818 164 A HN 0.206 nan 8.150 nan 0.000 0.443 165 Q N -0.985 118.930 119.800 0.191 0.000 2.079 165 Q HA -0.131 4.179 4.340 -0.049 0.000 0.200 165 Q C 2.109 178.340 176.000 0.384 0.000 0.974 165 Q CA 1.346 57.340 55.803 0.318 0.000 0.840 165 Q CB -0.620 28.354 28.738 0.395 0.000 0.898 165 Q HN 0.586 nan 8.270 nan 0.000 0.430 166 L N 0.681 122.103 121.223 0.332 0.000 2.056 166 L HA -0.062 4.248 4.340 -0.049 0.000 0.207 166 L C 2.103 178.980 176.870 0.011 0.000 1.078 166 L CA 1.990 56.902 54.840 0.119 0.000 0.749 166 L CB -0.870 41.173 42.059 -0.027 0.000 0.901 166 L HN 0.116 nan 8.230 nan 0.000 0.433 167 A N -0.507 122.329 122.820 0.027 0.000 1.877 167 A HA -0.238 4.052 4.320 -0.049 0.000 0.216 167 A C 2.323 179.902 177.584 -0.008 0.000 1.186 167 A CA 2.005 54.036 52.037 -0.009 0.000 0.620 167 A CB -0.501 18.499 19.000 0.001 0.000 0.822 167 A HN 0.494 nan 8.150 nan 0.000 0.443 168 K N -0.449 119.971 120.400 0.034 0.000 2.026 168 K HA -0.188 4.103 4.320 -0.049 0.000 0.208 168 K C 2.204 178.800 176.600 -0.006 0.000 1.048 168 K CA 1.695 58.001 56.287 0.032 0.000 0.929 168 K CB -0.134 32.413 32.500 0.078 0.000 0.713 168 K HN 0.336 nan 8.250 nan 0.000 0.439 169 K N 0.932 121.322 120.400 -0.017 0.000 2.026 169 K HA -0.122 4.169 4.320 -0.049 0.000 0.208 169 K C 1.898 178.356 176.600 -0.238 0.000 1.048 169 K CA 2.227 58.402 56.287 -0.186 0.000 0.929 169 K CB -0.579 31.646 32.500 -0.458 0.000 0.713 169 K HN 0.285 nan 8.250 nan 0.000 0.439 170 T N -3.266 111.166 114.554 -0.204 0.000 3.129 170 T HA 0.187 4.508 4.350 -0.049 0.000 0.251 170 T C 1.217 175.847 174.700 -0.118 0.000 1.117 170 T CA 0.417 62.408 62.100 -0.181 0.000 1.034 170 T CB -0.306 68.457 68.868 -0.175 0.000 0.968 170 T HN 0.402 nan 8.240 nan 0.000 0.526 171 G N 1.797 110.544 108.800 -0.088 0.000 2.198 171 G HA2 -0.229 3.702 3.960 -0.049 0.000 0.260 171 G HA3 -0.229 3.702 3.960 -0.049 0.000 0.260 171 G C 0.168 175.036 174.900 -0.052 0.000 1.025 171 G CA 0.559 45.623 45.100 -0.061 0.000 0.769 171 G HN 1.238 nan 8.290 nan 0.000 0.507 172 T N -2.279 112.242 114.554 -0.054 0.000 2.932 172 T HA 0.743 5.063 4.350 -0.049 0.000 0.289 172 T C 0.806 175.485 174.700 -0.036 0.000 1.039 172 T CA 0.243 62.314 62.100 -0.047 0.000 1.024 172 T CB 2.109 70.942 68.868 -0.059 0.000 1.090 172 T HN 1.517 nan 8.240 nan 0.000 0.496 173 G N 0.661 109.443 108.800 -0.030 0.000 2.380 173 G HA2 0.293 4.223 3.960 -0.049 0.000 0.242 173 G HA3 0.293 4.223 3.960 -0.049 0.000 0.242 173 G C 1.081 175.966 174.900 -0.024 0.000 1.298 173 G CA -0.266 44.820 45.100 -0.022 0.000 0.878 173 G HN 0.887 nan 8.290 nan 0.000 0.542 174 V N 1.851 121.755 119.914 -0.016 0.000 2.688 174 V HA -0.140 3.950 4.120 -0.049 0.000 0.256 174 V C 2.417 178.498 176.094 -0.022 0.000 1.084 174 V CA 2.519 64.810 62.300 -0.016 0.000 1.103 174 V CB -0.374 31.448 31.823 -0.002 0.000 0.688 174 V HN 0.927 nan 8.190 nan 0.000 0.480 175 D N -0.773 119.616 120.400 -0.019 0.000 2.348 175 D HA -0.167 4.444 4.640 -0.049 0.000 0.216 175 D C 1.632 177.913 176.300 -0.032 0.000 0.970 175 D CA 0.507 54.496 54.000 -0.020 0.000 0.889 175 D CB -0.314 40.478 40.800 -0.014 0.000 0.912 175 D HN 0.381 nan 8.370 nan 0.000 0.524 176 R N 0.195 120.672 120.500 -0.039 0.000 2.393 176 R HA 0.246 4.556 4.340 -0.049 0.000 0.244 176 R C 0.157 176.417 176.300 -0.067 0.000 0.920 176 R CA -0.348 55.722 56.100 -0.050 0.000 1.076 176 R CB 0.728 31.000 30.300 -0.048 0.000 1.119 176 R HN 0.221 nan 8.270 nan 0.000 0.524 177 I N 2.701 123.230 120.570 -0.070 0.000 2.359 177 I HA 0.309 4.449 4.170 -0.049 0.000 0.294 177 I C 0.547 176.595 176.117 -0.114 0.000 0.987 177 I CA -0.542 60.701 61.300 -0.094 0.000 1.225 177 I CB 1.305 39.255 38.000 -0.084 0.000 1.366 177 I HN 0.066 nan 8.210 nan 0.000 0.466 178 R N 4.920 125.324 120.500 -0.159 0.000 2.781 178 R HA 0.660 4.971 4.340 -0.049 0.000 0.269 178 R C -0.599 175.490 176.300 -0.351 0.000 1.025 178 R CA -0.856 55.111 56.100 -0.222 0.000 0.914 178 R CB 1.464 31.637 30.300 -0.211 0.000 1.236 178 R HN 0.489 nan 8.270 nan 0.000 0.465 179 R N -0.418 119.720 120.500 -0.603 0.000 3.532 179 R HA -0.158 4.153 4.340 -0.049 0.000 0.284 179 R C -0.429 175.655 176.300 -0.361 0.000 1.140 179 R CA 0.874 56.312 56.100 -1.103 0.000 0.768 179 R CB -1.658 27.993 30.300 -1.082 0.000 1.252 179 R HN 0.642 nan 8.270 nan 0.000 0.454 180 M N 0.576 120.077 119.600 -0.166 0.000 2.250 180 M HA 0.250 4.700 4.480 -0.049 0.000 0.344 180 M C -0.205 176.256 176.300 0.268 0.000 1.150 180 M CA 0.737 56.012 55.300 -0.042 0.000 1.147 180 M CB 1.430 33.822 32.600 -0.347 0.000 1.498 180 M HN 0.123 nan 8.290 nan 0.000 0.461 181 T N 3.632 118.317 114.554 0.218 0.000 2.912 181 T HA 0.694 5.014 4.350 -0.049 0.000 0.299 181 T C -1.454 173.230 174.700 -0.027 0.000 1.052 181 T CA -0.673 61.509 62.100 0.136 0.000 0.996 181 T CB 1.584 70.433 68.868 -0.032 0.000 1.070 181 T HN 0.478 nan 8.240 nan 0.000 0.465 182 V N 2.838 122.697 119.914 -0.091 0.000 2.483 182 V HA 0.535 4.625 4.120 -0.049 0.000 0.297 182 V C -1.304 174.697 176.094 -0.155 0.000 1.027 182 V CA -0.884 61.381 62.300 -0.059 0.000 0.855 182 V CB 1.310 33.146 31.823 0.022 0.000 0.995 182 V HN 0.858 nan 8.190 nan 0.000 0.424 183 W N 3.098 124.350 121.300 -0.080 0.000 2.578 183 W HA 0.793 5.419 4.660 -0.057 0.000 0.346 183 W C 0.853 177.105 176.519 -0.445 0.000 1.075 183 W CA 0.702 57.941 57.345 -0.176 0.000 1.233 183 W CB 1.349 30.859 29.460 0.083 0.000 1.358 183 W HN 1.049 nan 8.180 nan 0.000 0.574 184 G N 1.558 109.799 108.800 -0.932 0.000 2.488 184 G HA2 -0.292 3.638 3.960 -0.049 0.000 0.237 184 G HA3 -0.292 3.638 3.960 -0.049 0.000 0.237 184 G C -0.392 174.145 174.900 -0.606 0.000 1.209 184 G CA -0.377 43.964 45.100 -1.265 0.000 0.929 184 G HN 0.640 nan 8.290 nan 0.000 0.578 185 N N 0.516 119.000 118.700 -0.360 0.000 2.467 185 N HA 0.420 5.131 4.740 -0.049 0.000 0.262 185 N C 1.506 176.896 175.510 -0.200 0.000 1.234 185 N CA 0.659 53.569 53.050 -0.233 0.000 0.952 185 N CB 0.761 39.105 38.487 -0.238 0.000 1.158 185 N HN 0.816 nan 8.380 nan 0.000 0.463 186 H N -0.670 118.351 119.070 -0.083 0.000 2.521 186 H HA 0.092 4.618 4.556 -0.050 0.000 0.286 186 H C 0.929 176.231 175.328 -0.044 0.000 1.034 186 H CA 0.765 56.778 56.048 -0.059 0.000 1.278 186 H CB -0.305 29.428 29.762 -0.048 0.000 1.386 186 H HN 0.385 nan 8.280 nan 0.000 0.567 187 S N 0.374 115.650 115.700 -0.707 0.000 2.562 187 S HA -0.010 4.430 4.470 -0.049 0.000 0.256 187 S C 2.030 176.525 174.600 -0.176 0.000 1.248 187 S CA -0.168 57.777 58.200 -0.425 0.000 0.988 187 S CB 0.302 63.223 63.200 -0.466 0.000 1.035 187 S HN 0.584 nan 8.310 nan 0.000 0.548 188 S N -0.141 115.482 115.700 -0.127 0.000 2.474 188 S HA -0.093 4.348 4.470 -0.049 0.000 0.235 188 S C 1.677 176.234 174.600 -0.073 0.000 0.997 188 S CA 1.147 59.300 58.200 -0.079 0.000 0.949 188 S CB -1.561 61.601 63.200 -0.063 0.000 0.766 188 S HN 1.011 nan 8.310 nan 0.000 0.517 189 T N 0.231 114.729 114.554 -0.093 0.000 3.129 189 T HA 0.283 4.603 4.350 -0.049 0.000 0.251 189 T C 0.689 175.369 174.700 -0.033 0.000 1.117 189 T CA -0.100 61.960 62.100 -0.068 0.000 1.034 189 T CB -0.922 67.898 68.868 -0.080 0.000 0.968 189 T HN 0.630 nan 8.240 nan 0.000 0.526 190 M N 1.118 120.690 119.600 -0.047 0.000 2.245 190 M HA 0.370 4.821 4.480 -0.049 0.000 0.335 190 M C -0.502 175.882 176.300 0.140 0.000 1.155 190 M CA -0.349 54.950 55.300 -0.002 0.000 1.055 190 M CB -0.363 32.217 32.600 -0.034 0.000 1.670 190 M HN 0.083 nan 8.290 nan 0.000 0.447 191 F N 6.426 126.405 119.950 0.049 0.000 2.382 191 F HA 0.690 5.190 4.527 -0.044 0.000 0.361 191 F C -2.649 173.332 175.800 0.301 0.000 1.109 191 F CA -3.114 54.979 58.000 0.155 0.000 1.031 191 F CB 1.238 40.332 39.000 0.157 0.000 1.234 191 F HN 0.521 nan 8.300 nan 0.000 0.445 192 P HA 0.127 nan 4.420 nan 0.000 0.287 192 P C -1.144 175.999 177.300 -0.261 0.000 1.294 192 P CA -0.056 62.994 63.100 -0.083 0.000 0.776 192 P CB 1.387 33.121 31.700 0.056 0.000 0.889 193 D N 3.558 123.812 120.400 -0.244 0.000 2.329 193 D HA 0.191 4.801 4.640 -0.049 0.000 0.232 193 D C 0.651 176.935 176.300 -0.026 0.000 1.088 193 D CA -0.472 53.464 54.000 -0.107 0.000 0.835 193 D CB 0.719 41.702 40.800 0.304 0.000 1.078 193 D HN 0.217 nan 8.370 nan 0.000 0.495 194 L N 3.295 124.295 121.223 -0.373 0.000 2.640 194 L HA 0.139 4.449 4.340 -0.049 0.000 0.230 194 L C 1.302 177.876 176.870 -0.494 0.000 1.123 194 L CA -0.185 54.292 54.840 -0.606 0.000 0.900 194 L CB -0.010 41.325 42.059 -1.206 0.000 1.146 194 L HN 0.363 nan 8.230 nan 0.000 0.484 195 F N -0.356 119.495 119.950 -0.165 0.000 2.333 195 F HA -0.149 4.342 4.527 -0.060 0.000 0.300 195 F C 2.240 177.803 175.800 -0.396 0.000 1.083 195 F CA 1.119 58.952 58.000 -0.278 0.000 1.395 195 F CB -0.294 38.528 39.000 -0.296 0.000 1.056 195 F HN 0.224 nan 8.300 nan 0.000 0.529 196 H N -1.666 117.589 119.070 0.309 0.000 2.893 196 H HA 0.506 5.019 4.556 -0.072 0.000 0.270 196 H C 0.867 176.261 175.328 0.110 0.000 1.095 196 H CA 0.260 56.484 56.048 0.294 0.000 1.186 196 H CB -0.206 29.883 29.762 0.544 0.000 1.562 196 H HN 0.062 nan 8.280 nan 0.000 0.536 197 A N 1.567 124.424 122.820 0.061 0.000 2.371 197 A HA 0.339 4.629 4.320 -0.049 0.000 0.257 197 A C 0.131 177.649 177.584 -0.111 0.000 1.089 197 A CA -0.109 51.880 52.037 -0.081 0.000 0.794 197 A CB 0.683 19.597 19.000 -0.143 0.000 1.029 197 A HN 0.315 nan 8.150 nan 0.000 0.488 198 E N 0.288 120.404 120.200 -0.140 0.000 2.293 198 E HA 0.510 4.831 4.350 -0.049 0.000 0.270 198 E C -1.655 174.872 176.600 -0.122 0.000 0.879 198 E CA -0.848 55.481 56.400 -0.118 0.000 0.756 198 E CB 2.355 31.994 29.700 -0.102 0.000 1.208 198 E HN 0.293 nan 8.360 nan 0.000 0.428 199 V N 3.485 123.334 119.914 -0.109 0.000 2.326 199 V HA 0.215 4.306 4.120 -0.049 0.000 0.281 199 V C -0.189 175.856 176.094 -0.081 0.000 1.015 199 V CA -0.548 61.691 62.300 -0.101 0.000 0.823 199 V CB 0.585 32.340 31.823 -0.113 0.000 1.009 199 V HN 0.750 nan 8.190 nan 0.000 0.436 206 R N 1.296 121.764 120.500 -0.053 0.000 2.407 206 R HA 0.634 4.945 4.340 -0.049 0.000 0.303 206 R C -2.723 173.540 176.300 -0.061 0.000 0.981 206 R CA -1.643 54.427 56.100 -0.050 0.000 0.905 206 R CB 1.130 31.397 30.300 -0.055 0.000 1.099 206 R HN -0.116 nan 8.270 nan 0.000 0.459 207 P HA -0.062 nan 4.420 nan 0.000 0.264 207 P C -0.410 176.829 177.300 -0.101 0.000 1.183 207 P CA 0.464 63.532 63.100 -0.053 0.000 0.763 207 P CB 0.926 32.612 31.700 -0.023 0.000 0.807 208 A N 4.199 126.932 122.820 -0.145 0.000 1.933 208 A HA -0.127 4.164 4.320 -0.049 0.000 0.218 208 A C 1.709 179.158 177.584 -0.225 0.000 1.175 208 A CA 1.373 53.283 52.037 -0.211 0.000 0.628 208 A CB -1.151 17.675 19.000 -0.290 0.000 0.814 208 A HN 0.571 nan 8.150 nan 0.000 0.444 209 L N -0.656 120.443 121.223 -0.205 0.000 2.650 209 L HA 0.009 4.319 4.340 -0.049 0.000 0.235 209 L C 1.744 178.553 176.870 -0.102 0.000 1.149 209 L CA 0.445 55.183 54.840 -0.170 0.000 0.887 209 L CB -0.302 41.674 42.059 -0.140 0.000 1.021 209 L HN 0.478 nan 8.230 nan 0.000 0.441 210 E N -0.341 119.799 120.200 -0.100 0.000 2.472 210 E HA 0.072 4.393 4.350 -0.049 0.000 0.196 210 E C 1.752 178.294 176.600 -0.097 0.000 1.033 210 E CA 0.130 56.486 56.400 -0.074 0.000 0.886 210 E CB 0.500 30.165 29.700 -0.058 0.000 0.944 210 E HN 0.501 nan 8.360 nan 0.000 0.492 211 L N -0.209 120.932 121.223 -0.137 0.000 2.642 211 L HA 0.189 4.500 4.340 -0.049 0.000 0.233 211 L C 0.625 177.363 176.870 -0.221 0.000 1.077 211 L CA -0.110 54.630 54.840 -0.167 0.000 0.879 211 L CB 0.913 42.864 42.059 -0.180 0.000 1.151 211 L HN -0.057 nan 8.230 nan 0.000 0.495 215 M N 0.379 120.054 119.600 0.125 0.000 2.229 215 M HA -0.052 4.398 4.480 -0.049 0.000 0.264 215 M C 1.831 178.222 176.300 0.151 0.000 1.063 215 M CA 1.468 56.849 55.300 0.135 0.000 1.114 215 M CB -1.020 31.619 32.600 0.065 0.000 1.387 215 M HN 0.625 nan 8.290 nan 0.000 0.420 216 E N -0.969 119.324 120.200 0.155 0.000 2.047 216 E HA -0.247 4.074 4.350 -0.049 0.000 0.191 216 E C 1.927 178.637 176.600 0.184 0.000 0.987 216 E CA 1.256 57.743 56.400 0.144 0.000 0.799 216 E CB -0.159 29.618 29.700 0.129 0.000 0.752 216 E HN 0.582 nan 8.360 nan 0.000 0.449 217 W N 0.411 121.757 121.300 0.077 0.000 2.358 217 W HA -0.278 4.348 4.660 -0.056 0.000 0.303 217 W C 2.079 178.710 176.519 0.186 0.000 1.208 217 W CA 1.814 59.219 57.345 0.099 0.000 1.274 217 W CB -0.595 28.900 29.460 0.058 0.000 1.138 217 W HN 0.195 nan 8.180 nan 0.000 0.515 218 Y N 1.650 122.008 120.300 0.097 0.000 2.097 218 Y HA -0.250 4.282 4.550 -0.030 0.000 0.282 218 Y C 2.380 178.260 175.900 -0.032 0.000 1.152 218 Y CA 2.556 60.604 58.100 -0.087 0.000 1.136 218 Y CB -1.211 37.198 38.460 -0.085 0.000 0.975 218 Y HN 0.253 nan 8.280 nan 0.000 0.498 219 E N -0.508 119.653 120.200 -0.065 0.000 2.072 219 E HA -0.142 4.179 4.350 -0.049 0.000 0.190 219 E C 1.751 178.333 176.600 -0.029 0.000 0.982 219 E CA 1.067 57.442 56.400 -0.042 0.000 0.803 219 E CB 0.104 29.870 29.700 0.111 0.000 0.755 219 E HN 0.219 nan 8.360 nan 0.000 0.453 220 K N -0.173 120.209 120.400 -0.030 0.000 2.361 220 K HA 0.068 4.359 4.320 -0.049 0.000 0.196 220 K C 1.632 178.168 176.600 -0.106 0.000 1.039 220 K CA 0.329 56.591 56.287 -0.042 0.000 1.001 220 K CB 0.993 33.496 32.500 0.005 0.000 0.795 220 K HN 0.116 nan 8.250 nan 0.000 0.495 221 V N -0.703 119.066 119.914 -0.242 0.000 3.029 221 V HA 0.019 4.109 4.120 -0.049 0.000 0.230 221 V C 1.683 177.520 176.094 -0.428 0.000 1.254 221 V CA 0.057 62.151 62.300 -0.344 0.000 1.276 221 V CB -0.511 31.026 31.823 -0.476 0.000 1.080 221 V HN -0.009 nan 8.190 nan 0.000 0.495 222 F N 1.548 120.958 119.950 -0.899 0.000 2.046 222 F HA -0.178 4.326 4.527 -0.037 0.000 0.297 222 F C 2.124 177.766 175.800 -0.264 0.000 1.123 222 F CA 2.133 59.713 58.000 -0.700 0.000 1.199 222 F CB -0.277 38.246 39.000 -0.795 0.000 0.972 222 F HN 0.021 nan 8.300 nan 0.000 0.474 223 I N 0.396 120.873 120.570 -0.155 0.000 2.127 223 I HA -0.250 3.890 4.170 -0.049 0.000 0.241 223 I C -0.531 175.469 176.117 -0.195 0.000 1.075 223 I CA 1.554 62.755 61.300 -0.165 0.000 1.334 223 I CB -1.860 36.140 38.000 0.000 0.000 1.040 223 I HN 0.158 nan 8.210 nan 0.000 0.405 224 P HA -0.098 nan 4.420 nan 0.000 0.217 224 P C 1.624 178.840 177.300 -0.140 0.000 1.150 224 P CA 1.431 64.458 63.100 -0.122 0.000 0.832 224 P CB -0.077 31.566 31.700 -0.094 0.000 0.787 225 T N -0.783 113.662 114.554 -0.182 0.000 2.777 225 T HA -0.087 4.233 4.350 -0.049 0.000 0.266 225 T C 1.829 176.417 174.700 -0.186 0.000 1.040 225 T CA 1.163 63.169 62.100 -0.158 0.000 1.141 225 T CB -0.961 67.822 68.868 -0.142 0.000 0.868 225 T HN -0.117 nan 8.240 nan 0.000 0.444 226 V N 1.745 121.473 119.914 -0.310 0.000 2.343 226 V HA -0.153 3.938 4.120 -0.049 0.000 0.247 226 V C 2.880 178.874 176.094 -0.167 0.000 1.051 226 V CA 1.683 63.809 62.300 -0.291 0.000 1.036 226 V CB -1.158 30.384 31.823 -0.469 0.000 0.654 226 V HN 0.521 nan 8.190 nan 0.000 0.451 227 A N -1.040 121.691 122.820 -0.149 0.000 1.972 227 A HA -0.232 4.058 4.320 -0.049 0.000 0.219 227 A C 2.199 179.745 177.584 -0.064 0.000 1.169 227 A CA 1.720 53.703 52.037 -0.089 0.000 0.635 227 A CB -0.363 18.590 19.000 -0.078 0.000 0.810 227 A HN 0.500 nan 8.150 nan 0.000 0.446 228 Q N -0.768 118.991 119.800 -0.069 0.000 2.319 228 Q HA 0.024 4.335 4.340 -0.049 0.000 0.202 228 Q C 1.844 177.823 176.000 -0.036 0.000 0.896 228 Q CA 0.221 55.997 55.803 -0.045 0.000 0.942 228 Q CB -0.003 28.708 28.738 -0.044 0.000 1.083 228 Q HN 0.535 nan 8.270 nan 0.000 0.510 229 R N 0.068 120.541 120.500 -0.045 0.000 2.103 229 R HA -0.117 4.194 4.340 -0.049 0.000 0.242 229 R C 2.030 178.323 176.300 -0.012 0.000 1.142 229 R CA 2.110 58.192 56.100 -0.030 0.000 0.960 229 R CB -1.027 29.251 30.300 -0.038 0.000 0.858 229 R HN 0.346 nan 8.270 nan 0.000 0.439 230 G N -0.776 108.020 108.800 -0.008 0.000 2.442 230 G HA2 -0.242 3.689 3.960 -0.049 0.000 0.219 230 G HA3 -0.242 3.689 3.960 -0.049 0.000 0.219 230 G C 1.511 176.413 174.900 0.004 0.000 1.141 230 G CA 0.838 45.941 45.100 0.004 0.000 0.763 230 G HN 0.500 nan 8.290 nan 0.000 0.554 231 A N 0.950 123.769 122.820 -0.000 0.000 1.968 231 A HA 0.407 4.697 4.320 -0.049 0.000 0.217 231 A C 2.775 180.360 177.584 0.001 0.000 1.169 231 A CA 1.889 53.927 52.037 0.000 0.000 0.638 231 A CB -0.605 18.392 19.000 -0.004 0.000 0.812 231 A HN 0.698 nan 8.150 nan 0.000 0.446 232 A N 0.307 123.126 122.820 -0.002 0.000 1.902 232 A HA -0.061 4.229 4.320 -0.049 0.000 0.217 232 A C 1.970 179.557 177.584 0.005 0.000 1.181 232 A CA 1.591 53.628 52.037 0.000 0.000 0.623 232 A CB -0.485 18.514 19.000 -0.002 0.000 0.818 232 A HN 0.398 nan 8.150 nan 0.000 0.443 233 I N 0.122 120.696 120.570 0.006 0.000 2.163 233 I HA -0.245 3.896 4.170 -0.049 0.000 0.243 233 I C 2.449 178.573 176.117 0.011 0.000 1.085 233 I CA 1.313 62.620 61.300 0.011 0.000 1.347 233 I CB -1.350 36.658 38.000 0.013 0.000 1.044 233 I HN 0.307 nan 8.210 nan 0.000 0.408 234 I N 0.422 120.998 120.570 0.010 0.000 2.163 234 I HA -0.323 3.817 4.170 -0.049 0.000 0.243 234 I C 2.671 178.793 176.117 0.008 0.000 1.085 234 I CA 1.338 62.644 61.300 0.010 0.000 1.347 234 I CB -0.420 37.586 38.000 0.010 0.000 1.044 234 I HN 0.327 nan 8.210 nan 0.000 0.408 235 Q N 0.310 120.114 119.800 0.007 0.000 2.170 235 Q HA -0.174 4.136 4.340 -0.049 0.000 0.203 235 Q C 2.345 178.349 176.000 0.007 0.000 0.976 235 Q CA 1.626 57.433 55.803 0.006 0.000 0.858 235 Q CB -0.133 28.608 28.738 0.005 0.000 0.907 235 Q HN 0.610 nan 8.270 nan 0.000 0.433 236 A N 0.966 123.791 122.820 0.008 0.000 1.861 236 A HA -0.048 4.242 4.320 -0.049 0.000 0.212 236 A C 1.944 179.534 177.584 0.009 0.000 1.199 236 A CA 0.653 52.695 52.037 0.009 0.000 0.613 236 A CB -0.082 18.924 19.000 0.010 0.000 0.846 236 A HN 0.132 nan 8.150 nan 0.000 0.446 237 R N -1.608 118.898 120.500 0.011 0.000 2.210 237 R HA 0.196 4.507 4.340 -0.049 0.000 0.203 237 R C 1.240 177.547 176.300 0.010 0.000 1.010 237 R CA 0.624 56.731 56.100 0.012 0.000 1.008 237 R CB 0.014 30.323 30.300 0.015 0.000 0.923 237 R HN 0.713 nan 8.270 nan 0.000 0.469 238 G N 0.446 109.252 108.800 0.010 0.000 2.136 238 G HA2 -0.248 3.683 3.960 -0.049 0.000 0.242 238 G HA3 -0.248 3.683 3.960 -0.049 0.000 0.242 238 G C -0.098 174.808 174.900 0.009 0.000 0.989 238 G CA 0.134 45.239 45.100 0.008 0.000 0.682 238 G HN 0.621 nan 8.290 nan 0.000 0.522 239 A N -0.822 122.006 122.820 0.012 0.000 2.606 239 A HA 0.948 5.239 4.320 -0.049 0.000 0.293 239 A C 0.264 177.859 177.584 0.019 0.000 1.082 239 A CA 0.615 52.661 52.037 0.015 0.000 0.685 239 A CB 0.711 19.721 19.000 0.017 0.000 1.284 239 A HN 1.911 nan 8.150 nan 0.000 0.408 240 S N 0.513 116.226 115.700 0.022 0.000 2.589 240 S HA 0.378 4.819 4.470 -0.049 0.000 0.265 240 S C 0.615 175.233 174.600 0.029 0.000 1.342 240 S CA 0.282 58.496 58.200 0.024 0.000 1.005 240 S CB 0.589 63.804 63.200 0.026 0.000 0.909 240 S HN 1.812 nan 8.310 nan 0.000 0.555 241 S N 0.473 116.189 115.700 0.028 0.000 4.085 241 S HA 0.421 4.861 4.470 -0.049 0.000 0.189 241 S C 1.110 175.733 174.600 0.038 0.000 1.392 241 S CA -0.392 57.827 58.200 0.031 0.000 0.972 241 S CB -0.539 62.676 63.200 0.026 0.000 1.482 241 S HN 0.964 nan 8.310 nan 0.000 0.446 242 A N 2.492 125.341 122.820 0.048 0.000 1.898 242 A HA 0.200 4.491 4.320 -0.049 0.000 0.216 242 A C 2.401 180.023 177.584 0.063 0.000 1.181 242 A CA 1.321 53.394 52.037 0.060 0.000 0.620 242 A CB -1.238 17.810 19.000 0.080 0.000 0.819 242 A HN 0.974 nan 8.150 nan 0.000 0.442 243 A N 0.362 123.218 122.820 0.060 0.000 1.902 243 A HA -0.092 4.198 4.320 -0.049 0.000 0.217 243 A C 2.492 180.102 177.584 0.044 0.000 1.181 243 A CA 2.349 54.418 52.037 0.054 0.000 0.623 243 A CB -0.912 18.116 19.000 0.046 0.000 0.818 243 A HN 0.939 nan 8.150 nan 0.000 0.443 244 S N -0.196 115.528 115.700 0.040 0.000 2.436 244 S HA 0.214 4.655 4.470 -0.049 0.000 0.228 244 S C 2.010 176.634 174.600 0.039 0.000 1.014 244 S CA 0.984 59.207 58.200 0.037 0.000 0.950 244 S CB -0.415 62.805 63.200 0.033 0.000 0.784 244 S HN 0.786 nan 8.310 nan 0.000 0.504 245 A N 2.125 124.968 122.820 0.039 0.000 1.897 245 A HA 0.405 4.696 4.320 -0.049 0.000 0.215 245 A C 2.501 180.107 177.584 0.037 0.000 1.181 245 A CA 1.431 53.489 52.037 0.035 0.000 0.620 245 A CB -1.383 17.636 19.000 0.032 0.000 0.821 245 A HN 0.759 nan 8.150 nan 0.000 0.443 246 A N 0.378 123.224 122.820 0.043 0.000 1.933 246 A HA -0.213 4.078 4.320 -0.049 0.000 0.218 246 A C 1.938 179.545 177.584 0.038 0.000 1.175 246 A CA 2.071 54.133 52.037 0.043 0.000 0.628 246 A CB -0.787 18.245 19.000 0.054 0.000 0.814 246 A HN 0.653 nan 8.150 nan 0.000 0.444 247 N N 0.178 118.901 118.700 0.039 0.000 2.120 247 N HA -0.084 4.626 4.740 -0.049 0.000 0.188 247 N C 1.695 177.234 175.510 0.047 0.000 1.024 247 N CA 1.899 54.971 53.050 0.038 0.000 0.852 247 N CB -0.321 38.189 38.487 0.038 0.000 1.003 247 N HN 0.344 nan 8.380 nan 0.000 0.424 248 A N 0.126 122.977 122.820 0.052 0.000 1.930 248 A HA 0.117 4.407 4.320 -0.049 0.000 0.217 248 A C 2.326 179.958 177.584 0.080 0.000 1.175 248 A CA 1.651 53.729 52.037 0.068 0.000 0.627 248 A CB -1.154 17.884 19.000 0.063 0.000 0.815 248 A HN 0.455 nan 8.150 nan 0.000 0.443 249 A N -0.001 122.850 122.820 0.052 0.000 1.902 249 A HA -0.065 4.226 4.320 -0.049 0.000 0.217 249 A C 2.109 179.741 177.584 0.079 0.000 1.181 249 A CA 1.477 53.539 52.037 0.041 0.000 0.623 249 A CB -0.572 18.435 19.000 0.011 0.000 0.818 249 A HN 0.489 nan 8.150 nan 0.000 0.443 250 I N -0.358 120.243 120.570 0.052 0.000 2.179 250 I HA -0.259 3.881 4.170 -0.049 0.000 0.242 250 I C 2.473 178.626 176.117 0.060 0.000 1.088 250 I CA 1.620 62.940 61.300 0.033 0.000 1.357 250 I CB -0.433 37.572 38.000 0.008 0.000 1.051 250 I HN 0.436 nan 8.210 nan 0.000 0.409 251 E N -0.383 119.861 120.200 0.075 0.000 2.106 251 E HA -0.284 4.037 4.350 -0.049 0.000 0.192 251 E C 1.972 178.641 176.600 0.115 0.000 0.984 251 E CA 1.275 57.721 56.400 0.076 0.000 0.806 251 E CB -0.287 29.453 29.700 0.066 0.000 0.750 251 E HN 0.596 nan 8.360 nan 0.000 0.458 252 H N 0.756 119.853 119.070 0.045 0.000 2.293 252 H HA -0.116 4.411 4.556 -0.048 0.000 0.300 252 H C 2.033 177.470 175.328 0.182 0.000 1.082 252 H CA 1.648 57.739 56.048 0.071 0.000 1.308 252 H CB 0.155 29.951 29.762 0.058 0.000 1.375 252 H HN 0.021 nan 8.280 nan 0.000 0.495 253 I N 0.769 121.574 120.570 0.391 0.000 2.202 253 I HA -0.202 3.938 4.170 -0.049 0.000 0.242 253 I C 2.677 178.882 176.117 0.147 0.000 1.091 253 I CA 1.265 62.752 61.300 0.313 0.000 1.368 253 I CB -1.101 36.963 38.000 0.107 0.000 1.058 253 I HN 0.392 nan 8.210 nan 0.000 0.410 254 R N 1.105 121.647 120.500 0.070 0.000 2.097 254 R HA -0.228 4.083 4.340 -0.049 0.000 0.236 254 R C 1.843 178.185 176.300 0.069 0.000 1.135 254 R CA 2.327 58.442 56.100 0.025 0.000 0.934 254 R CB -0.175 30.132 30.300 0.013 0.000 0.846 254 R HN 0.295 nan 8.270 nan 0.000 0.431 255 D N -0.632 119.819 120.400 0.086 0.000 2.178 255 D HA -0.194 4.417 4.640 -0.049 0.000 0.201 255 D C 1.483 177.887 176.300 0.173 0.000 0.980 255 D CA 0.751 54.804 54.000 0.088 0.000 0.842 255 D CB -0.441 40.383 40.800 0.039 0.000 0.948 255 D HN 0.400 nan 8.370 nan 0.000 0.472 256 W N 2.099 123.384 121.300 -0.026 0.000 2.379 256 W HA 0.003 4.634 4.660 -0.048 0.000 0.307 256 W C 2.204 178.766 176.519 0.072 0.000 1.200 256 W CA 1.715 59.072 57.345 0.021 0.000 1.297 256 W CB -0.744 28.727 29.460 0.018 0.000 1.140 256 W HN -0.038 nan 8.180 nan 0.000 0.507 257 A N -0.055 122.863 122.820 0.163 0.000 1.898 257 A HA -0.017 4.274 4.320 -0.049 0.000 0.214 257 A C 2.192 179.812 177.584 0.061 0.000 1.183 257 A CA 1.597 53.659 52.037 0.042 0.000 0.622 257 A CB -0.800 18.206 19.000 0.010 0.000 0.824 257 A HN 0.276 nan 8.150 nan 0.000 0.444 258 L N -1.573 119.687 121.223 0.061 0.000 2.477 258 L HA 0.369 4.679 4.340 -0.049 0.000 0.220 258 L C 1.088 177.994 176.870 0.060 0.000 1.106 258 L CA 0.421 55.288 54.840 0.045 0.000 0.851 258 L CB -0.484 41.589 42.059 0.023 0.000 0.994 258 L HN 0.580 nan 8.230 nan 0.000 0.462 259 G N 0.574 109.426 108.800 0.087 0.000 2.539 259 G HA2 -0.093 3.838 3.960 -0.049 0.000 0.686 259 G HA3 -0.093 3.838 3.960 -0.049 0.000 0.686 259 G C -0.331 174.612 174.900 0.071 0.000 1.258 259 G CA -0.482 44.669 45.100 0.085 0.000 0.846 259 G HN 0.065 nan 8.290 nan 0.000 0.647 260 T N -0.083 114.515 114.554 0.073 0.000 2.934 260 T HA 0.760 5.081 4.350 -0.049 0.000 0.283 260 T C -2.265 172.467 174.700 0.053 0.000 1.005 260 T CA -1.335 60.803 62.100 0.063 0.000 1.041 260 T CB 1.669 70.586 68.868 0.081 0.000 1.042 260 T HN 0.501 nan 8.240 nan 0.000 0.505 261 P HA 0.279 nan 4.420 nan 0.000 0.268 261 P C -0.256 177.061 177.300 0.029 0.000 1.205 261 P CA -0.326 62.789 63.100 0.025 0.000 0.771 261 P CB 0.305 32.009 31.700 0.008 0.000 0.858 262 E N 1.729 121.943 120.200 0.025 0.000 2.465 262 E HA 0.274 4.594 4.350 -0.049 0.000 0.260 262 E C 1.389 178.000 176.600 0.018 0.000 0.980 262 E CA 1.567 57.984 56.400 0.029 0.000 0.927 262 E CB -0.521 29.192 29.700 0.023 0.000 0.934 262 E HN 0.693 nan 8.360 nan 0.000 0.459 263 G N 3.326 112.146 108.800 0.034 0.000 2.179 263 G HA2 -0.275 3.655 3.960 -0.049 0.000 0.260 263 G HA3 -0.275 3.655 3.960 -0.049 0.000 0.260 263 G C 0.161 175.033 174.900 -0.046 0.000 0.977 263 G CA 0.368 45.476 45.100 0.013 0.000 0.641 263 G HN 0.663 nan 8.290 nan 0.000 0.533 264 D N -0.998 119.384 120.400 -0.031 0.000 2.585 264 D HA 0.763 5.374 4.640 -0.049 0.000 0.254 264 D C -0.221 176.109 176.300 0.051 0.000 1.067 264 D CA -0.147 53.769 54.000 -0.140 0.000 1.090 264 D CB 1.289 42.023 40.800 -0.110 0.000 1.408 264 D HN 0.551 nan 8.370 nan 0.000 0.554 265 W N 0.476 121.793 121.300 0.029 0.000 2.988 265 W HA 0.635 5.306 4.660 0.017 0.000 0.355 265 W C -1.627 174.883 176.519 -0.014 0.000 1.233 265 W CA -0.998 56.346 57.345 -0.002 0.000 1.176 265 W CB -0.189 29.265 29.460 -0.011 0.000 1.477 265 W HN 0.303 nan 8.180 nan 0.000 0.582 266 V N -1.477 118.597 119.914 0.265 0.000 3.156 266 V HA 0.868 4.958 4.120 -0.049 0.000 0.311 266 V C -0.638 175.346 176.094 -0.184 0.000 1.208 266 V CA -1.274 60.967 62.300 -0.099 0.000 1.063 266 V CB 1.252 32.936 31.823 -0.232 0.000 1.098 266 V HN 0.693 nan 8.190 nan 0.000 0.452 267 S N 1.654 117.056 115.700 -0.496 0.000 2.475 267 S HA 0.858 5.298 4.470 -0.049 0.000 0.298 267 S C -0.509 173.940 174.600 -0.251 0.000 1.119 267 S CA -0.549 57.483 58.200 -0.281 0.000 1.085 267 S CB 0.851 63.965 63.200 -0.144 0.000 1.028 267 S HN 0.721 nan 8.310 nan 0.000 0.489 268 M N 2.275 121.741 119.600 -0.223 0.000 2.371 268 M HA 0.464 4.914 4.480 -0.049 0.000 0.287 268 M C -0.956 175.263 176.300 -0.135 0.000 1.149 268 M CA -0.616 54.554 55.300 -0.216 0.000 0.929 268 M CB 2.209 34.496 32.600 -0.521 0.000 1.683 268 M HN 0.651 nan 8.290 nan 0.000 0.470 269 A N 2.993 125.782 122.820 -0.051 0.000 2.302 269 A HA 0.727 5.018 4.320 -0.049 0.000 0.295 269 A C -0.323 177.259 177.584 -0.004 0.000 1.235 269 A CA -0.515 51.512 52.037 -0.016 0.000 0.876 269 A CB 0.053 19.051 19.000 -0.003 0.000 1.133 269 A HN 0.784 nan 8.150 nan 0.000 0.533 270 V N 0.001 119.963 119.914 0.080 0.000 3.130 270 V HA 0.740 4.831 4.120 -0.049 0.000 0.310 270 V C -3.172 173.055 176.094 0.222 0.000 1.158 270 V CA -2.965 59.373 62.300 0.063 0.000 1.029 270 V CB 1.748 33.492 31.823 -0.132 0.000 1.057 270 V HN 0.537 nan 8.190 nan 0.000 0.436 271 P HA 0.164 nan 4.420 nan 0.000 0.262 271 P C -0.112 177.305 177.300 0.195 0.000 1.199 271 P CA 0.645 63.825 63.100 0.133 0.000 0.763 271 P CB 0.537 32.154 31.700 -0.138 0.000 0.790 272 S N 3.158 119.022 115.700 0.272 0.000 2.564 272 S HA 0.069 4.510 4.470 -0.049 0.000 0.278 272 S C 0.565 175.230 174.600 0.109 0.000 1.333 272 S CA -0.080 58.284 58.200 0.272 0.000 1.048 272 S CB 0.064 63.457 63.200 0.322 0.000 0.900 272 S HN 0.373 nan 8.310 nan 0.000 0.505 273 Q N 2.654 122.469 119.800 0.025 0.000 2.157 273 Q HA 0.283 4.593 4.340 -0.049 0.000 0.229 273 Q C 0.992 176.979 176.000 -0.023 0.000 0.827 273 Q CA 0.225 56.022 55.803 -0.010 0.000 1.055 273 Q CB 0.840 29.549 28.738 -0.048 0.000 1.157 273 Q HN 1.141 nan 8.270 nan 0.000 0.482 274 G N 0.967 109.771 108.800 0.007 0.000 2.176 274 G HA2 -0.239 3.692 3.960 -0.049 0.000 0.232 274 G HA3 -0.239 3.692 3.960 -0.049 0.000 0.232 274 G C 0.049 174.934 174.900 -0.025 0.000 0.986 274 G CA -0.116 44.983 45.100 -0.001 0.000 0.643 274 G HN 0.337 nan 8.290 nan 0.000 0.522 278 G N 0.629 109.471 108.800 0.071 0.000 2.162 278 G HA2 -0.285 3.645 3.960 -0.049 0.000 0.260 278 G HA3 -0.285 3.645 3.960 -0.049 0.000 0.260 278 G C 0.011 174.919 174.900 0.012 0.000 0.976 278 G CA 0.216 45.333 45.100 0.028 0.000 0.655 278 G HN 0.173 nan 8.290 nan 0.000 0.533 279 I N 1.589 122.176 120.570 0.028 0.000 2.533 279 I HA 0.207 4.347 4.170 -0.049 0.000 0.284 279 I C -1.538 174.568 176.117 -0.018 0.000 1.109 279 I CA -2.755 58.495 61.300 -0.083 0.000 1.412 279 I CB 0.137 37.999 38.000 -0.230 0.000 1.396 279 I HN -0.115 nan 8.210 nan 0.000 0.543 280 P HA -0.033 nan 4.420 nan 0.000 0.264 280 P C -0.145 177.185 177.300 0.051 0.000 1.179 280 P CA 0.231 63.340 63.100 0.016 0.000 0.763 280 P CB 0.452 32.163 31.700 0.018 0.000 0.806 281 E N 1.300 121.533 120.200 0.055 0.000 2.404 281 E HA 0.251 4.571 4.350 -0.049 0.000 0.261 281 E C 1.386 178.052 176.600 0.111 0.000 1.074 281 E CA 0.577 57.023 56.400 0.078 0.000 0.917 281 E CB 0.043 29.776 29.700 0.056 0.000 0.965 281 E HN 0.713 nan 8.360 nan 0.000 0.433 282 G N 2.103 110.994 108.800 0.153 0.000 2.812 282 G HA2 -0.325 3.605 3.960 -0.049 0.000 0.219 282 G HA3 -0.325 3.605 3.960 -0.049 0.000 0.219 282 G C 0.536 175.603 174.900 0.279 0.000 1.275 282 G CA 0.183 45.425 45.100 0.237 0.000 0.769 282 G HN 0.688 nan 8.290 nan 0.000 0.527 283 I N 0.760 121.451 120.570 0.202 0.000 2.752 283 I HA 0.505 4.645 4.170 -0.049 0.000 0.287 283 I C 0.623 176.898 176.117 0.263 0.000 1.188 283 I CA -0.832 60.591 61.300 0.206 0.000 1.427 283 I CB 0.880 38.983 38.000 0.172 0.000 1.365 283 I HN 0.026 nan 8.210 nan 0.000 0.585 284 V N 6.992 127.055 119.914 0.248 0.000 2.387 284 V HA 0.144 4.234 4.120 -0.049 0.000 0.260 284 V C -0.355 175.866 176.094 0.211 0.000 1.054 284 V CA 0.003 62.445 62.300 0.236 0.000 0.967 284 V CB -0.457 31.484 31.823 0.197 0.000 1.036 284 V HN 0.623 nan 8.190 nan 0.000 0.481 285 Y N 3.471 123.799 120.300 0.047 0.000 2.409 285 Y HA 0.497 5.016 4.550 -0.052 0.000 0.343 285 Y C 0.495 176.212 175.900 -0.304 0.000 0.973 285 Y CA -0.441 57.566 58.100 -0.155 0.000 1.064 285 Y CB 2.086 40.386 38.460 -0.268 0.000 1.207 285 Y HN 0.542 nan 8.280 nan 0.000 0.452 286 S N 5.327 120.778 115.700 -0.415 0.000 2.510 286 S HA 0.493 4.933 4.470 -0.049 0.000 0.279 286 S C -1.150 173.233 174.600 -0.362 0.000 1.284 286 S CA 0.086 58.112 58.200 -0.291 0.000 1.059 286 S CB -0.433 62.616 63.200 -0.252 0.000 0.901 286 S HN 0.480 nan 8.310 nan 0.000 0.491 287 F N 4.590 124.475 119.950 -0.108 0.000 2.620 287 F HA 0.559 5.054 4.527 -0.054 0.000 0.320 287 F C -2.166 173.329 175.800 -0.507 0.000 1.069 287 F CA -2.082 55.747 58.000 -0.285 0.000 0.953 287 F CB 1.877 40.842 39.000 -0.060 0.000 1.322 287 F HN 0.352 nan 8.300 nan 0.000 0.479 288 P HA 0.365 nan 4.420 nan 0.000 0.286 288 P C -1.322 175.726 177.300 -0.420 0.000 1.269 288 P CA -0.195 62.522 63.100 -0.639 0.000 0.787 288 P CB 1.606 32.574 31.700 -1.220 0.000 0.920 289 V N 0.005 119.775 119.914 -0.240 0.000 3.049 289 V HA 0.839 4.930 4.120 -0.049 0.000 0.309 289 V C -0.371 175.730 176.094 0.013 0.000 1.148 289 V CA -0.836 61.389 62.300 -0.126 0.000 0.990 289 V CB 1.716 33.445 31.823 -0.157 0.000 1.039 289 V HN 0.692 nan 8.190 nan 0.000 0.430 290 T N 0.069 114.652 114.554 0.049 0.000 2.932 290 T HA 0.969 5.289 4.350 -0.049 0.000 0.289 290 T C -0.226 174.531 174.700 0.095 0.000 1.039 290 T CA -0.186 61.974 62.100 0.101 0.000 1.024 290 T CB 1.756 70.695 68.868 0.118 0.000 1.090 290 T HN 2.285 nan 8.240 nan 0.000 0.496 291 A N 1.369 124.253 122.820 0.107 0.000 2.539 291 A HA 0.878 5.169 4.320 -0.049 0.000 0.296 291 A C -0.849 176.809 177.584 0.123 0.000 1.073 291 A CA -0.988 51.136 52.037 0.144 0.000 0.700 291 A CB 1.783 20.904 19.000 0.202 0.000 1.296 291 A HN 1.058 nan 8.150 nan 0.000 0.405 292 K N 1.237 121.712 120.400 0.125 0.000 2.570 292 K HA 0.392 4.682 4.320 -0.049 0.000 0.256 292 K C -1.339 175.310 176.600 0.082 0.000 0.939 292 K CA -0.392 55.948 56.287 0.088 0.000 0.833 292 K CB 1.055 33.591 32.500 0.061 0.000 1.318 292 K HN 0.681 nan 8.250 nan 0.000 0.433 293 D N 2.969 123.409 120.400 0.066 0.000 2.751 293 D HA -0.192 4.418 4.640 -0.049 0.000 0.233 293 D C 0.594 176.922 176.300 0.045 0.000 1.149 293 D CA 2.033 56.060 54.000 0.044 0.000 0.682 293 D CB -1.107 39.709 40.800 0.026 0.000 1.068 293 D HN 1.116 nan 8.370 nan 0.000 0.429 294 G N -1.548 107.301 108.800 0.080 0.000 2.179 294 G HA2 -0.047 3.883 3.960 -0.049 0.000 0.260 294 G HA3 -0.047 3.883 3.960 -0.049 0.000 0.260 294 G C 0.283 175.306 174.900 0.205 0.000 0.977 294 G CA 0.575 45.703 45.100 0.047 0.000 0.641 294 G HN 1.288 nan 8.290 nan 0.000 0.533 295 A N -0.395 122.562 122.820 0.228 0.000 2.371 295 A HA 0.865 5.156 4.320 -0.049 0.000 0.311 295 A C -0.445 177.231 177.584 0.153 0.000 1.068 295 A CA -0.389 51.747 52.037 0.165 0.000 0.744 295 A CB 1.080 20.087 19.000 0.011 0.000 1.239 295 A HN 1.590 nan 8.150 nan 0.000 0.435 296 Y N 0.175 120.520 120.300 0.076 0.000 2.534 296 Y HA 0.880 5.399 4.550 -0.050 0.000 0.329 296 Y C -0.103 175.749 175.900 -0.079 0.000 1.154 296 Y CA -1.516 56.543 58.100 -0.068 0.000 1.192 296 Y CB 1.184 39.467 38.460 -0.294 0.000 1.275 296 Y HN 0.758 nan 8.280 nan 0.000 0.491 297 R N 1.603 122.201 120.500 0.163 0.000 2.548 297 R HA 0.598 4.908 4.340 -0.049 0.000 0.280 297 R C -2.066 174.250 176.300 0.028 0.000 1.061 297 R CA -0.815 55.318 56.100 0.055 0.000 0.915 297 R CB 1.993 32.286 30.300 -0.012 0.000 1.210 297 R HN 0.783 nan 8.270 nan 0.000 0.442 298 V N 4.344 124.235 119.914 -0.038 0.000 2.655 298 V HA 0.045 4.135 4.120 -0.049 0.000 0.300 298 V C 0.248 176.266 176.094 -0.127 0.000 1.044 298 V CA -0.196 62.022 62.300 -0.138 0.000 1.095 298 V CB 1.353 32.981 31.823 -0.325 0.000 0.952 298 V HN 0.483 nan 8.190 nan 0.000 0.485 299 V N 6.267 126.079 119.914 -0.170 0.000 2.381 299 V HA 0.158 4.248 4.120 -0.049 0.000 0.257 299 V C 0.529 176.593 176.094 -0.051 0.000 1.057 299 V CA -0.045 62.135 62.300 -0.201 0.000 1.013 299 V CB -0.365 31.133 31.823 -0.542 0.000 1.069 299 V HN 0.919 nan 8.190 nan 0.000 0.484 300 E N 2.825 122.981 120.200 -0.074 0.000 2.254 300 E HA 0.658 4.979 4.350 -0.049 0.000 0.258 300 E C 1.127 177.690 176.600 -0.062 0.000 1.033 300 E CA -0.118 56.197 56.400 -0.142 0.000 0.893 300 E CB 1.477 31.006 29.700 -0.285 0.000 1.204 300 E HN 0.738 nan 8.360 nan 0.000 0.425 301 G N 0.331 109.079 108.800 -0.086 0.000 2.175 301 G HA2 -0.248 3.682 3.960 -0.049 0.000 0.244 301 G HA3 -0.248 3.682 3.960 -0.049 0.000 0.244 301 G C 0.100 175.055 174.900 0.092 0.000 0.982 301 G CA -0.228 44.872 45.100 -0.000 0.000 0.641 301 G HN 0.289 nan 8.290 nan 0.000 0.527 302 L N 1.217 122.557 121.223 0.195 0.000 2.380 302 L HA 0.362 4.672 4.340 -0.049 0.000 0.273 302 L C 1.029 178.049 176.870 0.249 0.000 1.138 302 L CA -0.370 54.531 54.840 0.102 0.000 0.832 302 L CB 0.947 42.948 42.059 -0.096 0.000 1.124 302 L HN 0.323 nan 8.230 nan 0.000 0.454 303 E N 3.706 124.069 120.200 0.272 0.000 2.344 303 E HA 0.143 4.463 4.350 -0.049 0.000 0.270 303 E C -0.999 175.775 176.600 0.289 0.000 1.021 303 E CA -0.514 56.043 56.400 0.263 0.000 0.887 303 E CB 0.749 30.590 29.700 0.237 0.000 0.997 303 E HN 0.295 nan 8.360 nan 0.000 0.429 304 I N 5.331 125.995 120.570 0.155 0.000 2.390 304 I HA 0.124 4.265 4.170 -0.049 0.000 0.283 304 I C -0.159 175.935 176.117 -0.038 0.000 1.016 304 I CA -0.982 60.353 61.300 0.060 0.000 1.151 304 I CB 0.379 38.394 38.000 0.025 0.000 1.293 304 I HN 0.520 nan 8.210 nan 0.000 0.458 305 N N 4.209 122.820 118.700 -0.149 0.000 2.379 305 N HA 0.089 4.799 4.740 -0.049 0.000 0.260 305 N C 0.874 176.322 175.510 -0.104 0.000 1.254 305 N CA -0.419 52.538 53.050 -0.155 0.000 0.958 305 N CB 0.890 39.211 38.487 -0.277 0.000 1.208 305 N HN 0.406 nan 8.380 nan 0.000 0.532 306 E N -0.031 120.135 120.200 -0.057 0.000 2.086 306 E HA -0.241 4.080 4.350 -0.049 0.000 0.200 306 E C 1.349 177.929 176.600 -0.035 0.000 1.012 306 E CA 1.354 57.730 56.400 -0.041 0.000 0.812 306 E CB -0.554 29.137 29.700 -0.015 0.000 0.743 306 E HN 0.625 nan 8.360 nan 0.000 0.453 307 F N 0.484 120.364 119.950 -0.118 0.000 2.069 307 F HA -0.202 4.299 4.527 -0.044 0.000 0.298 307 F C 2.145 177.834 175.800 -0.185 0.000 1.113 307 F CA 2.210 60.165 58.000 -0.076 0.000 1.214 307 F CB -0.821 38.245 39.000 0.111 0.000 0.978 307 F HN 0.129 nan 8.300 nan 0.000 0.474 308 A N 0.426 123.334 122.820 0.146 0.000 1.873 308 A HA -0.137 4.153 4.320 -0.049 0.000 0.215 308 A C 2.355 179.717 177.584 -0.370 0.000 1.186 308 A CA 1.257 53.236 52.037 -0.097 0.000 0.616 308 A CB -0.730 18.424 19.000 0.256 0.000 0.823 308 A HN 0.307 nan 8.150 nan 0.000 0.442 309 R N 0.110 120.474 120.500 -0.227 0.000 2.112 309 R HA -0.165 4.146 4.340 -0.049 0.000 0.242 309 R C 2.165 178.315 176.300 -0.251 0.000 1.137 309 R CA 1.854 57.827 56.100 -0.212 0.000 0.944 309 R CB -0.558 29.662 30.300 -0.133 0.000 0.857 309 R HN 0.429 nan 8.270 nan 0.000 0.435 310 K N 0.940 121.175 120.400 -0.274 0.000 2.044 310 K HA -0.151 4.140 4.320 -0.049 0.000 0.210 310 K C 2.149 178.540 176.600 -0.348 0.000 1.049 310 K CA 1.638 57.754 56.287 -0.284 0.000 0.927 310 K CB -0.189 32.126 32.500 -0.308 0.000 0.713 310 K HN 0.177 nan 8.250 nan 0.000 0.443 311 R N -0.455 119.715 120.500 -0.549 0.000 2.115 311 R HA 0.032 4.343 4.340 -0.049 0.000 0.230 311 R C 2.533 178.617 176.300 -0.359 0.000 1.111 311 R CA 1.368 57.123 56.100 -0.574 0.000 0.976 311 R CB -0.167 29.500 30.300 -1.057 0.000 0.870 311 R HN 0.201 nan 8.270 nan 0.000 0.445 312 M N 0.101 119.492 119.600 -0.350 0.000 2.175 312 M HA -0.150 4.300 4.480 -0.049 0.000 0.264 312 M C 1.796 178.099 176.300 0.005 0.000 1.063 312 M CA 1.659 56.901 55.300 -0.098 0.000 1.119 312 M CB -0.010 32.457 32.600 -0.222 0.000 1.377 312 M HN 0.121 nan 8.290 nan 0.000 0.415 313 E N 0.407 120.556 120.200 -0.085 0.000 2.072 313 E HA -0.133 4.187 4.350 -0.049 0.000 0.191 313 E C 1.953 178.533 176.600 -0.033 0.000 0.985 313 E CA 1.041 57.412 56.400 -0.049 0.000 0.801 313 E CB -0.082 29.570 29.700 -0.080 0.000 0.750 313 E HN 0.498 nan 8.360 nan 0.000 0.452 314 I N 0.674 121.197 120.570 -0.078 0.000 2.127 314 I HA -0.298 3.843 4.170 -0.049 0.000 0.241 314 I C 2.759 178.856 176.117 -0.032 0.000 1.075 314 I CA 1.355 62.613 61.300 -0.071 0.000 1.334 314 I CB -0.388 37.543 38.000 -0.114 0.000 1.040 314 I HN 0.169 nan 8.210 nan 0.000 0.405 315 T N 0.100 114.645 114.554 -0.016 0.000 2.867 315 T HA -0.094 4.227 4.350 -0.049 0.000 0.268 315 T C 1.874 176.620 174.700 0.077 0.000 1.057 315 T CA 1.366 63.461 62.100 -0.008 0.000 1.136 315 T CB -0.081 68.755 68.868 -0.052 0.000 0.874 315 T HN 0.436 nan 8.240 nan 0.000 0.466 316 A N 0.700 123.643 122.820 0.205 0.000 1.902 316 A HA -0.100 4.190 4.320 -0.049 0.000 0.217 316 A C 2.250 179.899 177.584 0.108 0.000 1.181 316 A CA 2.075 54.271 52.037 0.265 0.000 0.623 316 A CB -0.879 18.220 19.000 0.165 0.000 0.818 316 A HN 0.545 nan 8.150 nan 0.000 0.443 317 Q N 0.036 119.866 119.800 0.049 0.000 2.124 317 Q HA -0.173 4.138 4.340 -0.049 0.000 0.202 317 Q C 1.906 177.913 176.000 0.012 0.000 0.977 317 Q CA 2.165 57.978 55.803 0.018 0.000 0.850 317 Q CB -0.354 28.381 28.738 -0.006 0.000 0.901 317 Q HN 0.776 nan 8.270 nan 0.000 0.429 318 E N -0.632 119.570 120.200 0.003 0.000 2.077 318 E HA -0.173 4.148 4.350 -0.049 0.000 0.193 318 E C 1.842 178.442 176.600 0.001 0.000 0.989 318 E CA 1.050 57.442 56.400 -0.013 0.000 0.800 318 E CB -0.139 29.537 29.700 -0.041 0.000 0.746 318 E HN 0.446 nan 8.360 nan 0.000 0.452 319 L N 0.500 121.738 121.223 0.026 0.000 2.093 319 L HA -0.175 4.135 4.340 -0.049 0.000 0.208 319 L C 2.512 179.411 176.870 0.048 0.000 1.085 319 L CA 0.698 55.566 54.840 0.047 0.000 0.755 319 L CB -0.215 41.907 42.059 0.106 0.000 0.904 319 L HN 0.259 nan 8.230 nan 0.000 0.435 320 L N -0.549 120.702 121.223 0.047 0.000 2.093 320 L HA -0.230 4.080 4.340 -0.049 0.000 0.208 320 L C 2.214 179.095 176.870 0.019 0.000 1.085 320 L CA 1.232 56.093 54.840 0.034 0.000 0.755 320 L CB -0.446 41.629 42.059 0.028 0.000 0.904 320 L HN 0.282 nan 8.230 nan 0.000 0.435 321 D N 0.159 120.566 120.400 0.012 0.000 2.097 321 D HA -0.212 4.398 4.640 -0.049 0.000 0.195 321 D C 2.057 178.359 176.300 0.005 0.000 0.989 321 D CA 1.367 55.370 54.000 0.004 0.000 0.827 321 D CB 0.137 40.936 40.800 -0.002 0.000 0.966 321 D HN 0.246 nan 8.370 nan 0.000 0.456 322 E N -0.480 119.724 120.200 0.007 0.000 2.110 322 E HA -0.190 4.130 4.350 -0.049 0.000 0.193 322 E C 2.105 178.709 176.600 0.006 0.000 0.988 322 E CA 0.713 57.118 56.400 0.008 0.000 0.804 322 E CB -0.201 29.506 29.700 0.012 0.000 0.745 322 E HN 0.400 nan 8.360 nan 0.000 0.458 323 M N 0.913 120.519 119.600 0.010 0.000 2.159 323 M HA -0.206 4.244 4.480 -0.049 0.000 0.263 323 M C 2.274 178.573 176.300 -0.002 0.000 1.063 323 M CA 1.523 56.825 55.300 0.003 0.000 1.110 323 M CB 0.005 32.613 32.600 0.014 0.000 1.374 323 M HN 0.014 nan 8.290 nan 0.000 0.411 324 E N 0.051 120.253 120.200 0.002 0.000 2.077 324 E HA -0.270 4.050 4.350 -0.049 0.000 0.193 324 E C 1.814 178.413 176.600 -0.001 0.000 0.989 324 E CA 1.692 58.092 56.400 0.000 0.000 0.800 324 E CB -0.164 29.536 29.700 0.001 0.000 0.746 324 E HN 0.694 nan 8.360 nan 0.000 0.452 325 Q N 0.211 120.011 119.800 0.000 0.000 2.050 325 Q HA -0.162 4.148 4.340 -0.049 0.000 0.202 325 Q C 2.508 178.508 176.000 0.001 0.000 0.980 325 Q CA 2.194 57.998 55.803 0.002 0.000 0.840 325 Q CB -0.216 28.524 28.738 0.004 0.000 0.898 325 Q HN 0.421 nan 8.270 nan 0.000 0.424 326 V N -1.327 118.585 119.914 -0.003 0.000 2.515 326 V HA -0.198 3.893 4.120 -0.049 0.000 0.250 326 V C 1.820 177.908 176.094 -0.011 0.000 1.058 326 V CA 1.587 63.883 62.300 -0.006 0.000 1.064 326 V CB -0.498 31.315 31.823 -0.016 0.000 0.675 326 V HN 0.178 nan 8.190 nan 0.000 0.461 327 K N 1.181 121.573 120.400 -0.014 0.000 2.057 327 K HA 0.052 4.342 4.320 -0.049 0.000 0.206 327 K C 2.487 179.082 176.600 -0.008 0.000 1.050 327 K CA 1.502 57.781 56.287 -0.015 0.000 0.935 327 K CB -0.547 31.945 32.500 -0.013 0.000 0.715 327 K HN 0.568 nan 8.250 nan 0.000 0.439 328 A N 1.446 124.264 122.820 -0.004 0.000 1.902 328 A HA -0.127 4.163 4.320 -0.049 0.000 0.217 328 A C 1.958 179.542 177.584 -0.000 0.000 1.181 328 A CA 1.275 53.311 52.037 -0.002 0.000 0.623 328 A CB -0.644 18.356 19.000 -0.000 0.000 0.818 328 A HN 0.194 nan 8.150 nan 0.000 0.443 329 L N -0.688 120.536 121.223 0.001 0.000 2.622 329 L HA 0.083 4.393 4.340 -0.049 0.000 0.233 329 L C 1.657 178.528 176.870 0.003 0.000 1.156 329 L CA 0.457 55.300 54.840 0.004 0.000 0.866 329 L CB -0.622 41.442 42.059 0.008 0.000 0.980 329 L HN 0.617 nan 8.230 nan 0.000 0.448 330 G N 0.077 108.876 108.800 -0.002 0.000 2.179 330 G HA2 -0.304 3.626 3.960 -0.049 0.000 0.257 330 G HA3 -0.304 3.626 3.960 -0.049 0.000 0.257 330 G C 0.796 175.693 174.900 -0.006 0.000 1.010 330 G CA 0.397 45.495 45.100 -0.004 0.000 0.736 330 G HN 0.389 nan 8.290 nan 0.000 0.513 331 L N -0.557 120.661 121.223 -0.007 0.000 2.313 331 L HA 0.319 4.629 4.340 -0.049 0.000 0.214 331 L C 1.799 178.651 176.870 -0.030 0.000 1.119 331 L CA 1.359 56.194 54.840 -0.008 0.000 0.809 331 L CB -0.299 41.760 42.059 0.000 0.000 0.933 331 L HN 0.688 nan 8.230 nan 0.000 0.449 332 I N 0.000 120.546 120.570 -0.041 0.000 2.984 332 I HA 0.000 4.140 4.170 -0.049 0.000 0.288 332 I CA 0.000 61.262 61.300 -0.063 0.000 1.566 332 I CB 0.000 37.938 38.000 -0.104 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494