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 2h5l_1_H DATA FIRST_RESID 2 DATA SEQUENCE DKLPYKVADI GLAAWGRKAL DIAENEMPGL MRMREMYSAS KPLKGARIAG DATA SEQUENCE CLHMTVETAV LIETLVALGA EVRWSSCNIF STQDHAAAAI AKAGIPVFAW DATA SEQUENCE KGETDEEYLW CIEQTLHFKD GPLNMILDDG GDLTNLIHTK HPQLLSGIRG DATA SEQUENCE ISEETTTGVH NLYKMMANGI LKVPAINVND SVTKSKFDNL YGCRESLIDG DATA SEQUENCE IKRATDVMIA GKVAVVAGYG DVGKGCAQAL RGFGARVIIT EIDPINALQA DATA SEQUENCE AMEGYEVTTM DEACKEGNIF VTTTGCVDII LGRHFEQMKD DAIVCNIGHF DATA SEQUENCE DVEIDVKWLN ENAVEKVNIK PQVDRYLLKN GHRIILLAEG RLVNLGCAMG DATA SEQUENCE HPSFVMSNSF TNQVMAQIEL WTHPDKYPVG VHFLPKKLDE AVAEAHLGKL DATA SEQUENCE NVKLTKLTEK QAQYLGMPIN GPFKPDHYRY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.322 176.300 0.036 0.000 2.045 2 D CA 0.000 54.005 54.000 0.009 0.000 0.868 2 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 3 K N 0.664 121.091 120.400 0.045 0.000 2.233 3 K HA 0.443 4.762 4.320 -0.003 0.000 0.239 3 K C -0.101 176.585 176.600 0.143 0.000 1.064 3 K CA -0.439 55.915 56.287 0.112 0.000 0.884 3 K CB -0.065 32.502 32.500 0.113 0.000 1.166 3 K HN 0.180 nan 8.250 nan 0.000 0.512 4 L N 0.285 121.641 121.223 0.221 0.000 2.472 4 L HA 0.084 4.423 4.340 -0.003 0.000 0.273 4 L C -1.431 175.553 176.870 0.191 0.000 1.254 4 L CA -0.482 54.454 54.840 0.160 0.000 0.823 4 L CB -0.854 41.294 42.059 0.149 0.000 1.096 4 L HN 0.551 nan 8.230 nan 0.000 0.521 5 P HA 0.018 nan 4.420 nan 0.000 0.230 5 P C -0.657 176.656 177.300 0.022 0.000 1.168 5 P CA 1.105 64.257 63.100 0.087 0.000 0.793 5 P CB 0.118 31.861 31.700 0.072 0.000 0.851 6 Y N -1.849 118.299 120.300 -0.254 0.000 2.851 6 Y HA 0.612 5.159 4.550 -0.004 0.000 0.359 6 Y C -2.037 173.662 175.900 -0.334 0.000 1.231 6 Y CA -2.096 55.504 58.100 -0.834 0.000 1.106 6 Y CB 0.220 38.367 38.460 -0.522 0.000 1.409 6 Y HN -0.176 nan 8.280 nan 0.000 0.454 7 K N 0.963 121.363 120.400 -0.001 0.000 2.575 7 K HA 0.697 5.015 4.320 -0.003 0.000 0.255 7 K C -1.781 175.045 176.600 0.376 0.000 0.953 7 K CA -0.220 56.195 56.287 0.213 0.000 0.840 7 K CB 2.080 34.774 32.500 0.324 0.000 1.303 7 K HN 1.410 nan 8.250 nan 0.000 0.438 8 V N -1.232 118.875 119.914 0.322 0.000 3.105 8 V HA 0.875 4.993 4.120 -0.003 0.000 0.311 8 V C 0.760 176.941 176.094 0.145 0.000 1.287 8 V CA -0.277 62.204 62.300 0.302 0.000 1.066 8 V CB 1.332 33.283 31.823 0.214 0.000 1.105 8 V HN 0.813 nan 8.190 nan 0.000 0.462 9 A N -0.182 122.742 122.820 0.173 0.000 1.898 9 A HA 0.262 4.580 4.320 -0.003 0.000 0.214 9 A C 0.790 178.396 177.584 0.037 0.000 1.183 9 A CA 1.948 54.014 52.037 0.047 0.000 0.622 9 A CB -0.474 18.620 19.000 0.157 0.000 0.824 9 A HN 1.180 nan 8.150 nan 0.000 0.444 10 D N -2.188 118.264 120.400 0.087 0.000 2.548 10 D HA 0.176 4.814 4.640 -0.003 0.000 0.214 10 D C -0.275 176.079 176.300 0.091 0.000 1.345 10 D CA -0.517 53.531 54.000 0.079 0.000 0.945 10 D CB 0.466 41.314 40.800 0.080 0.000 1.499 10 D HN -0.013 nan 8.370 nan 0.000 0.579 11 I N 2.719 123.342 120.570 0.088 0.000 3.176 11 I HA 0.177 4.345 4.170 -0.003 0.000 0.275 11 I C 1.872 178.024 176.117 0.059 0.000 1.298 11 I CA 0.968 62.304 61.300 0.060 0.000 1.445 11 I CB 0.288 38.334 38.000 0.078 0.000 1.075 11 I HN 0.555 nan 8.210 nan 0.000 0.482 12 G N 0.021 108.866 108.800 0.075 0.000 2.679 12 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.212 12 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.212 12 G C 1.242 176.211 174.900 0.116 0.000 1.137 12 G CA 0.098 45.245 45.100 0.079 0.000 0.787 12 G HN 0.284 nan 8.290 nan 0.000 0.534 13 L N 0.801 122.108 121.223 0.141 0.000 2.509 13 L HA 0.344 4.682 4.340 -0.003 0.000 0.222 13 L C 2.892 179.871 176.870 0.182 0.000 1.123 13 L CA 0.481 55.459 54.840 0.229 0.000 0.856 13 L CB -0.636 41.570 42.059 0.245 0.000 0.985 13 L HN 0.241 nan 8.230 nan 0.000 0.456 14 A N 0.154 123.025 122.820 0.086 0.000 1.903 14 A HA -0.270 4.048 4.320 -0.003 0.000 0.219 14 A C 2.556 180.167 177.584 0.045 0.000 1.191 14 A CA 2.079 54.129 52.037 0.022 0.000 0.638 14 A CB -0.727 18.265 19.000 -0.014 0.000 0.823 14 A HN 0.390 nan 8.150 nan 0.000 0.451 15 A N -1.513 121.364 122.820 0.096 0.000 1.865 15 A HA -0.192 4.127 4.320 -0.003 0.000 0.217 15 A C 2.013 179.708 177.584 0.185 0.000 1.191 15 A CA 1.872 53.975 52.037 0.111 0.000 0.623 15 A CB -1.020 18.047 19.000 0.112 0.000 0.826 15 A HN 0.942 nan 8.150 nan 0.000 0.444 16 W N 0.937 122.260 121.300 0.039 0.000 2.358 16 W HA -0.038 4.621 4.660 -0.002 0.000 0.303 16 W C 2.180 178.730 176.519 0.052 0.000 1.208 16 W CA 1.502 58.889 57.345 0.071 0.000 1.274 16 W CB -0.957 28.573 29.460 0.117 0.000 1.138 16 W HN 0.240 nan 8.180 nan 0.000 0.515 17 G N 0.457 109.189 108.800 -0.114 0.000 2.450 17 G HA2 -0.345 3.614 3.960 -0.003 0.000 0.220 17 G HA3 -0.345 3.614 3.960 -0.003 0.000 0.220 17 G C 1.586 176.295 174.900 -0.319 0.000 1.130 17 G CA 1.296 46.107 45.100 -0.482 0.000 0.760 17 G HN 0.236 nan 8.290 nan 0.000 0.557 18 R N 1.037 121.460 120.500 -0.129 0.000 2.092 18 R HA 0.069 4.407 4.340 -0.003 0.000 0.231 18 R C 2.414 178.682 176.300 -0.053 0.000 1.119 18 R CA 1.337 57.385 56.100 -0.087 0.000 0.970 18 R CB -0.402 29.876 30.300 -0.036 0.000 0.864 18 R HN 0.337 nan 8.270 nan 0.000 0.440 19 K N -0.246 120.160 120.400 0.010 0.000 2.097 19 K HA -0.015 4.303 4.320 -0.003 0.000 0.205 19 K C 2.041 178.651 176.600 0.015 0.000 1.050 19 K CA 1.308 57.629 56.287 0.056 0.000 0.938 19 K CB -0.208 32.391 32.500 0.164 0.000 0.718 19 K HN 0.225 nan 8.250 nan 0.000 0.442 20 A N 1.502 124.282 122.820 -0.066 0.000 1.902 20 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 20 A C 2.117 179.634 177.584 -0.112 0.000 1.181 20 A CA 1.260 53.228 52.037 -0.115 0.000 0.623 20 A CB -0.501 18.290 19.000 -0.348 0.000 0.818 20 A HN 0.110 nan 8.150 nan 0.000 0.443 21 L N 0.001 121.132 121.223 -0.153 0.000 2.131 21 L HA -0.160 4.178 4.340 -0.003 0.000 0.210 21 L C 1.859 178.694 176.870 -0.058 0.000 1.092 21 L CA 1.824 56.594 54.840 -0.116 0.000 0.759 21 L CB -0.508 41.469 42.059 -0.137 0.000 0.903 21 L HN 0.318 nan 8.230 nan 0.000 0.435 22 D N -0.568 119.809 120.400 -0.039 0.000 2.097 22 D HA -0.141 4.497 4.640 -0.003 0.000 0.197 22 D C 2.328 178.631 176.300 0.004 0.000 0.984 22 D CA 1.383 55.376 54.000 -0.012 0.000 0.826 22 D CB -0.090 40.711 40.800 0.001 0.000 0.973 22 D HN 0.263 nan 8.370 nan 0.000 0.460 23 I N 1.138 121.717 120.570 0.014 0.000 2.315 23 I HA -0.210 3.958 4.170 -0.003 0.000 0.248 23 I C 2.433 178.570 176.117 0.033 0.000 1.117 23 I CA 0.901 62.219 61.300 0.031 0.000 1.404 23 I CB -0.172 37.856 38.000 0.047 0.000 1.071 23 I HN -0.093 nan 8.210 nan 0.000 0.419 24 A N 0.467 123.298 122.820 0.019 0.000 1.865 24 A HA -0.274 4.044 4.320 -0.003 0.000 0.217 24 A C 2.231 179.839 177.584 0.040 0.000 1.191 24 A CA 1.987 54.042 52.037 0.030 0.000 0.623 24 A CB -0.737 18.265 19.000 0.002 0.000 0.826 24 A HN 0.442 nan 8.150 nan 0.000 0.444 25 E N -0.522 119.688 120.200 0.017 0.000 2.097 25 E HA -0.237 4.111 4.350 -0.003 0.000 0.196 25 E C 1.814 178.434 176.600 0.033 0.000 1.000 25 E CA 1.332 57.742 56.400 0.017 0.000 0.804 25 E CB -0.305 29.394 29.700 -0.001 0.000 0.740 25 E HN 0.755 nan 8.360 nan 0.000 0.454 26 N N 0.005 118.728 118.700 0.038 0.000 2.573 26 N HA -0.132 4.606 4.740 -0.003 0.000 0.187 26 N C 1.113 176.673 175.510 0.083 0.000 1.107 26 N CA 0.272 53.351 53.050 0.047 0.000 0.918 26 N CB 0.298 38.808 38.487 0.038 0.000 0.966 26 N HN 0.078 nan 8.380 nan 0.000 0.448 27 E N -0.256 120.009 120.200 0.109 0.000 2.489 27 E HA 0.122 4.470 4.350 -0.003 0.000 0.204 27 E C -0.245 176.499 176.600 0.239 0.000 1.006 27 E CA 0.228 56.746 56.400 0.197 0.000 0.936 27 E CB 0.596 30.403 29.700 0.178 0.000 1.002 27 E HN 0.431 nan 8.360 nan 0.000 0.488 28 M N 0.984 120.656 119.600 0.121 0.000 2.182 28 M HA 0.286 4.765 4.480 -0.003 0.000 0.285 28 M C -2.192 174.098 176.300 -0.017 0.000 0.956 28 M CA -1.733 53.605 55.300 0.063 0.000 0.878 28 M CB 1.373 34.017 32.600 0.073 0.000 1.373 28 M HN -0.290 nan 8.290 nan 0.000 0.393 29 P HA -0.094 nan 4.420 nan 0.000 0.217 29 P C 1.632 178.751 177.300 -0.302 0.000 1.150 29 P CA 1.434 64.417 63.100 -0.196 0.000 0.832 29 P CB 0.139 31.706 31.700 -0.221 0.000 0.787 30 G N 0.126 108.614 108.800 -0.521 0.000 2.459 30 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.217 30 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.217 30 G C 1.551 176.415 174.900 -0.060 0.000 1.183 30 G CA 0.589 45.511 45.100 -0.297 0.000 0.776 30 G HN 0.216 nan 8.290 nan 0.000 0.552 31 L N -0.104 121.118 121.223 -0.001 0.000 2.017 31 L HA -0.085 4.253 4.340 -0.003 0.000 0.208 31 L C 3.111 179.987 176.870 0.010 0.000 1.073 31 L CA 0.858 55.718 54.840 0.034 0.000 0.745 31 L CB -0.337 41.756 42.059 0.056 0.000 0.894 31 L HN 0.170 nan 8.230 nan 0.000 0.432 32 M N -0.613 118.978 119.600 -0.015 0.000 2.159 32 M HA -0.213 4.266 4.480 -0.003 0.000 0.263 32 M C 2.312 178.598 176.300 -0.023 0.000 1.063 32 M CA 1.596 56.885 55.300 -0.018 0.000 1.110 32 M CB -1.329 31.257 32.600 -0.024 0.000 1.374 32 M HN 0.162 nan 8.290 nan 0.000 0.411 33 R N 0.054 120.529 120.500 -0.042 0.000 2.115 33 R HA -0.048 4.290 4.340 -0.003 0.000 0.230 33 R C 2.021 178.315 176.300 -0.010 0.000 1.111 33 R CA 1.169 57.243 56.100 -0.044 0.000 0.976 33 R CB -0.087 30.173 30.300 -0.067 0.000 0.870 33 R HN 0.120 nan 8.270 nan 0.000 0.445 34 M N 0.203 119.834 119.600 0.052 0.000 2.159 34 M HA -0.086 4.392 4.480 -0.003 0.000 0.263 34 M C 2.136 178.536 176.300 0.166 0.000 1.063 34 M CA 1.614 57.025 55.300 0.184 0.000 1.110 34 M CB -0.793 31.911 32.600 0.173 0.000 1.374 34 M HN 0.178 nan 8.290 nan 0.000 0.411 35 R N -0.068 120.474 120.500 0.070 0.000 2.073 35 R HA -0.130 4.208 4.340 -0.003 0.000 0.234 35 R C 2.161 178.462 176.300 0.002 0.000 1.134 35 R CA 1.383 57.509 56.100 0.043 0.000 0.952 35 R CB -0.148 30.159 30.300 0.012 0.000 0.850 35 R HN 0.473 nan 8.270 nan 0.000 0.433 36 E N 0.051 120.231 120.200 -0.032 0.000 2.070 36 E HA -0.247 4.102 4.350 -0.003 0.000 0.197 36 E C 1.976 178.501 176.600 -0.125 0.000 1.004 36 E CA 1.893 58.254 56.400 -0.065 0.000 0.805 36 E CB -0.034 29.625 29.700 -0.068 0.000 0.744 36 E HN 0.345 nan 8.360 nan 0.000 0.451 37 M N -1.055 118.405 119.600 -0.233 0.000 2.287 37 M HA -0.066 4.413 4.480 -0.003 0.000 0.266 37 M C 1.031 176.977 176.300 -0.591 0.000 1.079 37 M CA 1.157 56.161 55.300 -0.493 0.000 1.146 37 M CB 0.167 32.286 32.600 -0.801 0.000 1.374 37 M HN 0.088 nan 8.290 nan 0.000 0.435 38 Y N -1.057 119.246 120.300 0.006 0.000 2.467 38 Y HA 0.314 4.863 4.550 -0.001 0.000 0.250 38 Y C 2.299 178.202 175.900 0.006 0.000 1.155 38 Y CA -0.244 57.862 58.100 0.010 0.000 1.249 38 Y CB -0.316 38.153 38.460 0.015 0.000 1.146 38 Y HN 0.076 nan 8.280 nan 0.000 0.524 39 S N 0.554 116.307 115.700 0.089 0.000 2.370 39 S HA -0.256 4.212 4.470 -0.003 0.000 0.226 39 S C 2.350 176.980 174.600 0.050 0.000 1.033 39 S CA 1.530 59.765 58.200 0.058 0.000 1.011 39 S CB -0.340 62.873 63.200 0.022 0.000 0.852 39 S HN 0.581 nan 8.310 nan 0.000 0.457 40 A N 1.284 124.126 122.820 0.036 0.000 1.854 40 A HA -0.040 4.278 4.320 -0.003 0.000 0.214 40 A C 2.298 179.914 177.584 0.053 0.000 1.192 40 A CA 1.797 53.853 52.037 0.032 0.000 0.611 40 A CB -0.948 18.059 19.000 0.013 0.000 0.832 40 A HN 0.509 nan 8.150 nan 0.000 0.442 41 S N 0.168 115.916 115.700 0.080 0.000 2.399 41 S HA -0.082 4.387 4.470 -0.003 0.000 0.231 41 S C 0.514 175.175 174.600 0.101 0.000 1.022 41 S CA 0.998 59.260 58.200 0.103 0.000 0.983 41 S CB -0.273 63.025 63.200 0.164 0.000 0.803 41 S HN 0.529 nan 8.310 nan 0.000 0.480 42 K N 0.175 120.640 120.400 0.109 0.000 3.419 42 K HA -0.124 4.194 4.320 -0.003 0.000 0.272 42 K C -2.249 174.401 176.600 0.084 0.000 0.973 42 K CA 0.794 57.130 56.287 0.081 0.000 0.749 42 K CB -1.773 30.762 32.500 0.058 0.000 1.403 42 K HN 0.394 nan 8.250 nan 0.000 0.456 43 P HA -0.158 nan 4.420 nan 0.000 0.221 43 P C 1.075 178.456 177.300 0.135 0.000 1.145 43 P CA 1.037 64.175 63.100 0.063 0.000 0.795 43 P CB 0.146 31.814 31.700 -0.053 0.000 0.775 44 L N -0.892 120.367 121.223 0.059 0.000 2.653 44 L HA 0.137 4.475 4.340 -0.003 0.000 0.231 44 L C 1.114 177.936 176.870 -0.080 0.000 1.153 44 L CA -0.527 54.287 54.840 -0.043 0.000 0.933 44 L CB -0.547 41.417 42.059 -0.158 0.000 1.175 44 L HN -0.050 nan 8.230 nan 0.000 0.473 45 K N 0.851 121.298 120.400 0.080 0.000 2.451 45 K HA 0.243 4.561 4.320 -0.003 0.000 0.280 45 K C 1.067 177.769 176.600 0.170 0.000 1.020 45 K CA 1.033 57.365 56.287 0.076 0.000 1.008 45 K CB 0.575 33.130 32.500 0.091 0.000 0.917 45 K HN 0.149 nan 8.250 nan 0.000 0.478 46 G N 1.366 110.197 108.800 0.052 0.000 2.175 46 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.244 46 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.244 46 G C 0.158 174.969 174.900 -0.148 0.000 0.982 46 G CA -0.014 45.160 45.100 0.124 0.000 0.641 46 G HN 1.057 nan 8.290 nan 0.000 0.527 47 A N 0.241 122.675 122.820 -0.642 0.000 2.310 47 A HA 0.810 5.128 4.320 -0.003 0.000 0.299 47 A C 0.547 177.692 177.584 -0.733 0.000 1.147 47 A CA -0.317 50.967 52.037 -1.255 0.000 0.818 47 A CB 0.517 18.566 19.000 -1.586 0.000 1.096 47 A HN 0.407 nan 8.150 nan 0.000 0.495 48 R N 2.567 122.580 120.500 -0.811 0.000 2.363 48 R HA 0.325 4.663 4.340 -0.003 0.000 0.297 48 R C -1.363 174.422 176.300 -0.859 0.000 1.208 48 R CA -0.156 55.293 56.100 -1.085 0.000 1.121 48 R CB 0.864 30.218 30.300 -1.576 0.000 1.124 48 R HN 0.691 nan 8.270 nan 0.000 0.561 49 I N 2.242 122.584 120.570 -0.381 0.000 2.337 49 I HA 0.195 4.363 4.170 -0.003 0.000 0.291 49 I C 0.560 176.746 176.117 0.114 0.000 1.046 49 I CA -0.163 61.051 61.300 -0.143 0.000 1.324 49 I CB 1.371 39.325 38.000 -0.076 0.000 1.409 49 I HN 0.457 nan 8.210 nan 0.000 0.494 50 A N 5.643 128.468 122.820 0.010 0.000 2.252 50 A HA 0.709 5.027 4.320 -0.003 0.000 0.309 50 A C 0.319 177.687 177.584 -0.360 0.000 1.285 50 A CA -0.351 51.660 52.037 -0.045 0.000 0.900 50 A CB 0.350 19.315 19.000 -0.058 0.000 1.157 50 A HN 0.813 nan 8.150 nan 0.000 0.536 51 G N -0.062 108.304 108.800 -0.723 0.000 2.416 51 G HA2 0.486 4.444 3.960 -0.003 0.000 0.329 51 G HA3 0.486 4.444 3.960 -0.003 0.000 0.329 51 G C -0.899 173.141 174.900 -1.434 0.000 1.173 51 G CA -0.362 43.822 45.100 -1.528 0.000 0.929 51 G HN 1.025 nan 8.290 nan 0.000 0.475 52 C N 3.965 122.689 119.300 -0.961 0.000 2.534 52 C HA 0.803 5.262 4.460 -0.003 0.000 0.309 52 C C -0.678 174.096 174.990 -0.360 0.000 1.072 52 C CA -0.619 58.043 59.018 -0.594 0.000 1.441 52 C CB -1.511 26.006 27.740 -0.371 0.000 1.906 52 C HN 0.734 nan 8.230 nan 0.000 0.429 53 L N 6.280 127.392 121.223 -0.186 0.000 2.545 53 L HA 0.496 4.834 4.340 -0.003 0.000 0.258 53 L C -0.416 176.600 176.870 0.244 0.000 0.942 53 L CA -0.402 54.495 54.840 0.095 0.000 0.855 53 L CB 1.635 43.904 42.059 0.349 0.000 1.374 53 L HN 0.672 nan 8.230 nan 0.000 0.411 54 H N 3.738 122.943 119.070 0.225 0.000 3.193 54 H HA -0.121 4.434 4.556 -0.003 0.000 0.306 54 H C -0.035 175.426 175.328 0.222 0.000 0.960 54 H CA 0.369 56.538 56.048 0.202 0.000 1.375 54 H CB 0.454 30.306 29.762 0.149 0.000 1.321 54 H HN 0.411 nan 8.280 nan 0.000 0.578 55 M N 4.508 124.278 119.600 0.282 0.000 2.664 55 M HA 0.089 4.567 4.480 -0.003 0.000 0.332 55 M C -0.236 176.137 176.300 0.122 0.000 1.354 55 M CA -0.237 55.169 55.300 0.177 0.000 1.399 55 M CB -0.404 32.303 32.600 0.178 0.000 1.224 55 M HN 0.668 nan 8.290 nan 0.000 0.479 56 T N -0.553 114.060 114.554 0.098 0.000 2.905 56 T HA 0.511 4.859 4.350 -0.003 0.000 0.283 56 T C 0.984 175.679 174.700 -0.008 0.000 1.031 56 T CA -0.932 61.215 62.100 0.077 0.000 1.002 56 T CB 0.841 69.779 68.868 0.116 0.000 1.200 56 T HN 0.135 nan 8.240 nan 0.000 0.560 57 V N 1.104 121.000 119.914 -0.031 0.000 2.392 57 V HA -0.134 3.984 4.120 -0.003 0.000 0.249 57 V C 2.630 178.701 176.094 -0.040 0.000 1.059 57 V CA 2.181 64.415 62.300 -0.108 0.000 1.051 57 V CB -1.142 30.607 31.823 -0.125 0.000 0.658 57 V HN 0.871 nan 8.190 nan 0.000 0.455 58 E N -0.234 120.008 120.200 0.070 0.000 2.107 58 E HA -0.128 4.220 4.350 -0.003 0.000 0.191 58 E C 2.241 178.957 176.600 0.192 0.000 0.982 58 E CA 1.473 57.996 56.400 0.204 0.000 0.809 58 E CB -0.558 29.327 29.700 0.307 0.000 0.756 58 E HN 0.492 nan 8.360 nan 0.000 0.459 59 T N 0.185 114.773 114.554 0.057 0.000 2.995 59 T HA 0.004 4.352 4.350 -0.003 0.000 0.269 59 T C 1.764 176.171 174.700 -0.489 0.000 1.091 59 T CA 0.886 62.790 62.100 -0.327 0.000 1.128 59 T CB -0.111 68.652 68.868 -0.175 0.000 0.891 59 T HN 0.264 nan 8.240 nan 0.000 0.492 60 A N 0.831 123.468 122.820 -0.305 0.000 1.897 60 A HA 0.035 4.353 4.320 -0.003 0.000 0.215 60 A C 2.462 179.878 177.584 -0.280 0.000 1.181 60 A CA 0.907 52.752 52.037 -0.320 0.000 0.620 60 A CB -0.743 18.115 19.000 -0.237 0.000 0.821 60 A HN 0.353 nan 8.150 nan 0.000 0.443 61 V N 0.027 119.828 119.914 -0.188 0.000 2.515 61 V HA -0.198 3.920 4.120 -0.003 0.000 0.250 61 V C 2.476 178.464 176.094 -0.175 0.000 1.058 61 V CA 1.799 64.021 62.300 -0.130 0.000 1.064 61 V CB -0.733 31.070 31.823 -0.034 0.000 0.675 61 V HN 0.616 nan 8.190 nan 0.000 0.461 62 L N 0.242 121.289 121.223 -0.292 0.000 2.005 62 L HA -0.099 4.239 4.340 -0.003 0.000 0.207 62 L C 2.195 178.825 176.870 -0.400 0.000 1.072 62 L CA 1.877 56.482 54.840 -0.393 0.000 0.744 62 L CB -0.561 40.998 42.059 -0.833 0.000 0.895 62 L HN 0.200 nan 8.230 nan 0.000 0.433 63 I N 0.007 120.226 120.570 -0.584 0.000 2.118 63 I HA -0.336 3.832 4.170 -0.003 0.000 0.241 63 I C 2.442 178.389 176.117 -0.282 0.000 1.070 63 I CA 1.908 62.876 61.300 -0.554 0.000 1.327 63 I CB -0.544 37.042 38.000 -0.690 0.000 1.034 63 I HN 0.387 nan 8.210 nan 0.000 0.405 64 E N -0.055 120.003 120.200 -0.237 0.000 2.265 64 E HA -0.161 4.187 4.350 -0.003 0.000 0.196 64 E C 2.090 178.628 176.600 -0.104 0.000 0.996 64 E CA 1.553 57.866 56.400 -0.146 0.000 0.832 64 E CB -0.168 29.455 29.700 -0.130 0.000 0.756 64 E HN 0.551 nan 8.360 nan 0.000 0.491 65 T N 1.481 115.968 114.554 -0.111 0.000 2.851 65 T HA -0.019 4.329 4.350 -0.003 0.000 0.262 65 T C 2.017 176.686 174.700 -0.052 0.000 1.043 65 T CA 0.454 62.517 62.100 -0.061 0.000 1.140 65 T CB -0.060 68.779 68.868 -0.047 0.000 0.872 65 T HN 0.090 nan 8.240 nan 0.000 0.446 66 L N 0.891 122.065 121.223 -0.081 0.000 2.083 66 L HA -0.086 4.252 4.340 -0.003 0.000 0.209 66 L C 2.610 179.449 176.870 -0.053 0.000 1.083 66 L CA 0.919 55.721 54.840 -0.063 0.000 0.752 66 L CB -0.725 41.300 42.059 -0.056 0.000 0.899 66 L HN 0.155 nan 8.230 nan 0.000 0.433 67 V N 0.086 119.967 119.914 -0.055 0.000 2.358 67 V HA -0.226 3.892 4.120 -0.003 0.000 0.246 67 V C 2.709 178.788 176.094 -0.024 0.000 1.047 67 V CA 1.671 63.948 62.300 -0.038 0.000 1.035 67 V CB -0.744 31.054 31.823 -0.043 0.000 0.658 67 V HN 0.472 nan 8.190 nan 0.000 0.452 68 A N -0.557 122.249 122.820 -0.023 0.000 2.070 68 A HA -0.095 4.223 4.320 -0.003 0.000 0.220 68 A C 1.801 179.394 177.584 0.016 0.000 1.159 68 A CA 1.351 53.385 52.037 -0.004 0.000 0.656 68 A CB -0.374 18.624 19.000 -0.003 0.000 0.800 68 A HN 0.451 nan 8.150 nan 0.000 0.453 69 L N -1.073 120.157 121.223 0.011 0.000 2.629 69 L HA 0.315 4.653 4.340 -0.003 0.000 0.230 69 L C 1.597 178.471 176.870 0.007 0.000 1.151 69 L CA 0.954 55.811 54.840 0.029 0.000 0.924 69 L CB -0.272 41.797 42.059 0.016 0.000 1.137 69 L HN 0.555 nan 8.230 nan 0.000 0.457 70 G N -1.331 107.466 108.800 -0.004 0.000 2.157 70 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.248 70 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.248 70 G C 0.568 175.437 174.900 -0.052 0.000 0.979 70 G CA 0.139 45.233 45.100 -0.010 0.000 0.650 70 G HN 0.650 nan 8.290 nan 0.000 0.529 71 A N -0.385 122.386 122.820 -0.082 0.000 2.287 71 A HA 0.727 5.045 4.320 -0.003 0.000 0.273 71 A C 0.271 177.812 177.584 -0.071 0.000 1.091 71 A CA 0.055 52.007 52.037 -0.141 0.000 0.817 71 A CB 0.599 19.504 19.000 -0.159 0.000 1.069 71 A HN 0.395 nan 8.150 nan 0.000 0.492 72 E N -0.265 119.887 120.200 -0.080 0.000 2.191 72 E HA 0.474 4.822 4.350 -0.003 0.000 0.263 72 E C -1.165 175.582 176.600 0.245 0.000 0.881 72 E CA -0.489 55.957 56.400 0.075 0.000 0.757 72 E CB 1.848 31.592 29.700 0.074 0.000 1.147 72 E HN 0.644 nan 8.360 nan 0.000 0.414 73 V N 1.586 121.688 119.914 0.313 0.000 3.001 73 V HA 0.723 4.841 4.120 -0.003 0.000 0.314 73 V C -1.230 175.019 176.094 0.257 0.000 1.099 73 V CA -0.806 61.729 62.300 0.391 0.000 0.989 73 V CB 2.130 34.152 31.823 0.332 0.000 1.040 73 V HN 0.636 nan 8.190 nan 0.000 0.434 74 R N 3.670 124.286 120.500 0.194 0.000 2.510 74 R HA 0.393 4.731 4.340 -0.003 0.000 0.294 74 R C -1.360 175.046 176.300 0.177 0.000 1.056 74 R CA -0.402 55.726 56.100 0.046 0.000 0.918 74 R CB 1.951 32.031 30.300 -0.367 0.000 1.187 74 R HN 0.886 nan 8.270 nan 0.000 0.437 75 W N 1.728 123.050 121.300 0.036 0.000 2.481 75 W HA 0.519 5.178 4.660 -0.001 0.000 0.369 75 W C -0.132 176.417 176.519 0.051 0.000 1.235 75 W CA -0.129 57.224 57.345 0.012 0.000 1.344 75 W CB 2.250 31.701 29.460 -0.015 0.000 1.360 75 W HN 0.613 nan 8.180 nan 0.000 0.658 76 S N 0.551 116.259 115.700 0.013 0.000 2.565 76 S HA 0.254 4.722 4.470 -0.003 0.000 0.274 76 S C -1.066 173.520 174.600 -0.022 0.000 1.144 76 S CA -0.801 57.397 58.200 -0.002 0.000 0.849 76 S CB 1.470 64.544 63.200 -0.209 0.000 1.103 76 S HN 0.350 nan 8.310 nan 0.000 0.455 77 S N -0.328 115.384 115.700 0.020 0.000 2.632 77 S HA 0.460 4.928 4.470 -0.003 0.000 0.267 77 S C 1.172 175.747 174.600 -0.042 0.000 1.276 77 S CA -0.165 58.062 58.200 0.045 0.000 0.998 77 S CB 0.280 63.539 63.200 0.098 0.000 0.953 77 S HN 1.535 nan 8.310 nan 0.000 0.547 78 C N 2.021 121.281 119.300 -0.067 0.000 2.974 78 C HA 0.552 5.010 4.460 -0.003 0.000 0.282 78 C C 0.352 175.449 174.990 0.178 0.000 1.292 78 C CA -0.961 58.095 59.018 0.064 0.000 1.710 78 C CB -1.888 25.776 27.740 -0.127 0.000 2.036 78 C HN 0.688 nan 8.230 nan 0.000 0.629 79 N N 1.163 119.956 118.700 0.154 0.000 2.287 79 N HA 0.358 5.096 4.740 -0.003 0.000 0.289 79 N C 0.542 176.083 175.510 0.053 0.000 1.066 79 N CA -0.320 52.773 53.050 0.071 0.000 0.841 79 N CB 1.801 40.411 38.487 0.205 0.000 1.599 79 N HN 0.436 nan 8.380 nan 0.000 0.476 80 I N -0.696 119.764 120.570 -0.183 0.000 3.001 80 I HA 0.069 4.237 4.170 -0.003 0.000 0.268 80 I C -0.095 175.968 176.117 -0.090 0.000 1.267 80 I CA 0.929 62.090 61.300 -0.232 0.000 1.472 80 I CB -0.154 37.566 38.000 -0.466 0.000 1.089 80 I HN 0.231 nan 8.210 nan 0.000 0.468 81 F N 1.199 121.187 119.950 0.065 0.000 2.752 81 F HA 0.186 4.712 4.527 -0.002 0.000 0.310 81 F C 2.680 178.549 175.800 0.114 0.000 1.097 81 F CA 0.070 58.120 58.000 0.085 0.000 1.238 81 F CB -0.554 38.496 39.000 0.084 0.000 1.061 81 F HN 0.144 nan 8.300 nan 0.000 0.591 82 S N -0.914 114.981 115.700 0.325 0.000 2.474 82 S HA -0.053 4.415 4.470 -0.003 0.000 0.235 82 S C 1.006 175.752 174.600 0.244 0.000 0.997 82 S CA 0.468 58.847 58.200 0.298 0.000 0.949 82 S CB -1.144 62.345 63.200 0.482 0.000 0.766 82 S HN 0.141 nan 8.310 nan 0.000 0.517 83 T N 2.553 117.238 114.554 0.219 0.000 2.940 83 T HA 0.161 4.509 4.350 -0.003 0.000 0.309 83 T C -0.257 174.549 174.700 0.177 0.000 1.056 83 T CA 0.233 62.447 62.100 0.191 0.000 1.137 83 T CB 0.661 69.632 68.868 0.171 0.000 0.976 83 T HN 0.403 nan 8.240 nan 0.000 0.547 84 Q N 1.672 121.570 119.800 0.164 0.000 2.425 84 Q HA 0.175 4.513 4.340 -0.003 0.000 0.254 84 Q C 0.360 176.479 176.000 0.199 0.000 1.032 84 Q CA -0.486 55.416 55.803 0.166 0.000 0.798 84 Q CB 0.881 29.738 28.738 0.198 0.000 1.210 84 Q HN 0.531 nan 8.270 nan 0.000 0.491 85 D N 1.008 121.512 120.400 0.174 0.000 2.190 85 D HA -0.219 4.419 4.640 -0.003 0.000 0.200 85 D C 1.550 177.956 176.300 0.176 0.000 0.992 85 D CA 1.419 55.527 54.000 0.180 0.000 0.854 85 D CB 0.240 41.148 40.800 0.179 0.000 0.936 85 D HN 0.682 nan 8.370 nan 0.000 0.462 86 H N 0.065 119.064 119.070 -0.119 0.000 2.462 86 H HA 0.231 4.785 4.556 -0.003 0.000 0.292 86 H C 1.824 177.023 175.328 -0.214 0.000 1.049 86 H CA 1.116 57.037 56.048 -0.212 0.000 1.334 86 H CB -0.793 28.594 29.762 -0.625 0.000 1.404 86 H HN 0.067 nan 8.280 nan 0.000 0.544 87 A N 1.575 124.269 122.820 -0.211 0.000 1.897 87 A HA 0.181 4.500 4.320 -0.003 0.000 0.215 87 A C 2.733 180.224 177.584 -0.154 0.000 1.181 87 A CA 1.668 53.515 52.037 -0.317 0.000 0.620 87 A CB -1.022 17.832 19.000 -0.244 0.000 0.821 87 A HN 0.583 nan 8.150 nan 0.000 0.443 88 A N 0.044 122.839 122.820 -0.043 0.000 1.902 88 A HA 0.168 4.486 4.320 -0.003 0.000 0.217 88 A C 2.495 180.031 177.584 -0.079 0.000 1.181 88 A CA 2.032 54.053 52.037 -0.027 0.000 0.623 88 A CB -1.013 18.034 19.000 0.078 0.000 0.818 88 A HN 1.014 nan 8.150 nan 0.000 0.443 89 A N -0.006 122.784 122.820 -0.050 0.000 1.883 89 A HA 0.106 4.425 4.320 -0.003 0.000 0.217 89 A C 2.529 180.030 177.584 -0.139 0.000 1.186 89 A CA 2.288 54.276 52.037 -0.081 0.000 0.624 89 A CB -1.108 17.892 19.000 -0.000 0.000 0.822 89 A HN 1.101 nan 8.150 nan 0.000 0.444 90 A N -0.192 122.548 122.820 -0.134 0.000 1.908 90 A HA -0.094 4.224 4.320 -0.003 0.000 0.218 90 A C 2.036 179.520 177.584 -0.166 0.000 1.181 90 A CA 1.728 53.679 52.037 -0.143 0.000 0.627 90 A CB -0.494 18.406 19.000 -0.168 0.000 0.818 90 A HN 0.409 nan 8.150 nan 0.000 0.445 91 I N -0.146 120.314 120.570 -0.184 0.000 2.252 91 I HA -0.211 3.957 4.170 -0.003 0.000 0.245 91 I C 2.948 178.929 176.117 -0.226 0.000 1.102 91 I CA 1.362 62.547 61.300 -0.192 0.000 1.385 91 I CB -1.591 36.291 38.000 -0.196 0.000 1.064 91 I HN 0.370 nan 8.210 nan 0.000 0.414 92 A N 0.906 123.540 122.820 -0.311 0.000 1.858 92 A HA -0.269 4.049 4.320 -0.003 0.000 0.216 92 A C 2.384 179.664 177.584 -0.508 0.000 1.190 92 A CA 2.132 53.827 52.037 -0.571 0.000 0.617 92 A CB -0.650 17.799 19.000 -0.918 0.000 0.827 92 A HN 0.404 nan 8.150 nan 0.000 0.443 93 K N -0.024 120.162 120.400 -0.356 0.000 2.360 93 K HA 0.057 4.375 4.320 -0.003 0.000 0.201 93 K C 1.549 178.065 176.600 -0.140 0.000 1.046 93 K CA 1.184 57.344 56.287 -0.212 0.000 0.945 93 K CB -0.291 32.129 32.500 -0.132 0.000 0.750 93 K HN 0.335 nan 8.250 nan 0.000 0.464 94 A N -0.041 122.690 122.820 -0.148 0.000 2.238 94 A HA 0.244 4.562 4.320 -0.003 0.000 0.208 94 A C 1.472 179.007 177.584 -0.082 0.000 1.177 94 A CA 0.645 52.621 52.037 -0.102 0.000 0.804 94 A CB -0.493 18.443 19.000 -0.108 0.000 0.823 94 A HN 0.572 nan 8.150 nan 0.000 0.482 95 G N -1.223 107.520 108.800 -0.095 0.000 2.176 95 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.232 95 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.232 95 G C 0.078 174.954 174.900 -0.040 0.000 0.986 95 G CA 0.121 45.192 45.100 -0.047 0.000 0.643 95 G HN 0.433 nan 8.290 nan 0.000 0.522 96 I N 3.287 123.811 120.570 -0.077 0.000 2.352 96 I HA 0.311 4.479 4.170 -0.003 0.000 0.290 96 I C -1.711 174.373 176.117 -0.055 0.000 1.036 96 I CA -2.283 58.988 61.300 -0.048 0.000 1.336 96 I CB 1.262 39.220 38.000 -0.069 0.000 1.407 96 I HN -0.117 nan 8.210 nan 0.000 0.497 97 P HA 0.029 nan 4.420 nan 0.000 0.271 97 P C -0.519 176.774 177.300 -0.012 0.000 1.380 97 P CA 0.149 63.244 63.100 -0.008 0.000 0.992 97 P CB 0.764 32.561 31.700 0.161 0.000 1.230 98 V N 5.482 125.285 119.914 -0.186 0.000 2.459 98 V HA 0.527 4.645 4.120 -0.003 0.000 0.295 98 V C -1.165 174.814 176.094 -0.192 0.000 1.029 98 V CA -0.840 61.453 62.300 -0.012 0.000 0.874 98 V CB 0.689 32.512 31.823 -0.000 0.000 0.985 98 V HN 0.214 nan 8.190 nan 0.000 0.438 99 F N 6.461 126.523 119.950 0.186 0.000 2.453 99 F HA 0.853 5.379 4.527 -0.002 0.000 0.358 99 F C 0.321 176.264 175.800 0.238 0.000 1.129 99 F CA 0.078 58.233 58.000 0.258 0.000 1.200 99 F CB 1.365 40.437 39.000 0.120 0.000 1.431 99 F HN 0.800 nan 8.300 nan 0.000 0.503 100 A N 2.362 125.427 122.820 0.409 0.000 2.605 100 A HA 0.810 5.128 4.320 -0.003 0.000 0.294 100 A C -2.181 175.641 177.584 0.397 0.000 1.062 100 A CA -0.769 51.419 52.037 0.251 0.000 0.682 100 A CB 1.195 20.296 19.000 0.167 0.000 1.278 100 A HN 0.722 nan 8.150 nan 0.000 0.410 101 W N 0.961 122.378 121.300 0.195 0.000 3.275 101 W HA 0.671 5.330 4.660 -0.003 0.000 0.306 101 W C -1.005 175.629 176.519 0.193 0.000 1.259 101 W CA -0.734 56.715 57.345 0.173 0.000 1.194 101 W CB 0.761 30.314 29.460 0.156 0.000 1.375 101 W HN 0.847 nan 8.180 nan 0.000 0.564 102 K N 1.860 122.471 120.400 0.351 0.000 2.350 102 K HA 0.453 4.772 4.320 -0.003 0.000 0.279 102 K C 0.965 177.802 176.600 0.394 0.000 1.027 102 K CA 0.912 57.374 56.287 0.291 0.000 0.969 102 K CB 0.381 33.040 32.500 0.264 0.000 0.954 102 K HN 1.613 nan 8.250 nan 0.000 0.474 103 G N 2.654 111.694 108.800 0.399 0.000 2.204 103 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.244 103 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.244 103 G C -0.446 174.684 174.900 0.383 0.000 1.062 103 G CA 0.286 45.678 45.100 0.486 0.000 0.798 103 G HN 0.725 nan 8.290 nan 0.000 0.496 104 E N 0.039 120.265 120.200 0.043 0.000 2.376 104 E HA 0.552 4.900 4.350 -0.003 0.000 0.254 104 E C 0.937 177.588 176.600 0.085 0.000 1.213 104 E CA 0.093 56.482 56.400 -0.018 0.000 0.945 104 E CB 0.511 29.891 29.700 -0.534 0.000 1.057 104 E HN 0.481 nan 8.360 nan 0.000 0.479 105 T N -2.063 112.571 114.554 0.134 0.000 2.925 105 T HA 0.137 4.485 4.350 -0.003 0.000 0.285 105 T C 0.470 175.210 174.700 0.067 0.000 1.021 105 T CA -0.897 61.260 62.100 0.095 0.000 1.042 105 T CB 1.267 70.214 68.868 0.132 0.000 1.037 105 T HN 0.221 nan 8.240 nan 0.000 0.481 106 D N 1.087 121.495 120.400 0.013 0.000 2.239 106 D HA -0.123 4.515 4.640 -0.003 0.000 0.202 106 D C 1.573 177.939 176.300 0.111 0.000 0.993 106 D CA 1.449 55.456 54.000 0.012 0.000 0.874 106 D CB 0.126 40.906 40.800 -0.034 0.000 0.922 106 D HN 0.703 nan 8.370 nan 0.000 0.464 107 E N 0.693 120.960 120.200 0.111 0.000 2.028 107 E HA -0.107 4.241 4.350 -0.003 0.000 0.190 107 E C 2.104 178.820 176.600 0.194 0.000 0.984 107 E CA 0.824 57.304 56.400 0.134 0.000 0.800 107 E CB -0.181 29.581 29.700 0.103 0.000 0.758 107 E HN 0.461 nan 8.360 nan 0.000 0.448 108 E N -0.073 120.252 120.200 0.208 0.000 2.110 108 E HA -0.248 4.100 4.350 -0.003 0.000 0.193 108 E C 1.949 178.688 176.600 0.232 0.000 0.988 108 E CA 1.024 57.595 56.400 0.284 0.000 0.804 108 E CB -0.462 29.478 29.700 0.399 0.000 0.745 108 E HN 0.316 nan 8.360 nan 0.000 0.458 109 Y N 2.145 122.447 120.300 0.004 0.000 2.081 109 Y HA -0.259 4.289 4.550 -0.003 0.000 0.280 109 Y C 2.230 178.130 175.900 0.001 0.000 1.163 109 Y CA 1.615 59.676 58.100 -0.064 0.000 1.135 109 Y CB -0.319 38.081 38.460 -0.100 0.000 0.970 109 Y HN 0.007 nan 8.280 nan 0.000 0.498 110 L N -0.886 120.407 121.223 0.116 0.000 2.131 110 L HA -0.231 4.107 4.340 -0.003 0.000 0.210 110 L C 2.269 179.140 176.870 0.002 0.000 1.092 110 L CA 1.993 56.848 54.840 0.025 0.000 0.759 110 L CB -0.661 41.471 42.059 0.122 0.000 0.903 110 L HN 0.634 nan 8.230 nan 0.000 0.435 111 W N 0.325 121.593 121.300 -0.053 0.000 2.355 111 W HA -0.253 4.406 4.660 -0.001 0.000 0.309 111 W C 2.641 179.090 176.519 -0.117 0.000 1.206 111 W CA 1.982 59.303 57.345 -0.041 0.000 1.284 111 W CB -0.564 28.922 29.460 0.045 0.000 1.145 111 W HN 0.178 nan 8.180 nan 0.000 0.502 112 C N 0.396 119.687 119.300 -0.015 0.000 2.413 112 C HA -0.220 4.238 4.460 -0.003 0.000 0.276 112 C C 2.699 177.408 174.990 -0.468 0.000 1.236 112 C CA 1.278 60.153 59.018 -0.239 0.000 1.735 112 C CB -1.555 26.163 27.740 -0.036 0.000 2.031 112 C HN 0.371 nan 8.230 nan 0.000 0.474 113 I N 0.836 121.141 120.570 -0.442 0.000 2.226 113 I HA -0.187 3.981 4.170 -0.003 0.000 0.245 113 I C 2.588 178.436 176.117 -0.447 0.000 1.100 113 I CA 1.427 62.464 61.300 -0.439 0.000 1.374 113 I CB -0.658 37.099 38.000 -0.405 0.000 1.057 113 I HN 0.397 nan 8.210 nan 0.000 0.413 114 E N 0.552 120.490 120.200 -0.435 0.000 2.204 114 E HA -0.209 4.139 4.350 -0.003 0.000 0.195 114 E C 2.108 178.394 176.600 -0.524 0.000 0.990 114 E CA 0.830 56.989 56.400 -0.402 0.000 0.821 114 E CB -0.163 29.371 29.700 -0.276 0.000 0.750 114 E HN 0.532 nan 8.360 nan 0.000 0.477 115 Q N -0.282 119.025 119.800 -0.822 0.000 2.230 115 Q HA -0.067 4.271 4.340 -0.003 0.000 0.202 115 Q C 2.118 177.604 176.000 -0.857 0.000 0.963 115 Q CA 1.523 56.664 55.803 -1.103 0.000 0.866 115 Q CB -0.303 27.235 28.738 -2.000 0.000 0.931 115 Q HN 0.416 nan 8.270 nan 0.000 0.452 116 T N -2.737 111.439 114.554 -0.630 0.000 3.100 116 T HA 0.130 4.479 4.350 -0.003 0.000 0.253 116 T C 1.838 176.328 174.700 -0.351 0.000 1.118 116 T CA -0.013 61.810 62.100 -0.461 0.000 1.058 116 T CB -0.143 68.522 68.868 -0.339 0.000 0.953 116 T HN 0.124 nan 8.240 nan 0.000 0.515 117 L N -0.047 120.969 121.223 -0.344 0.000 2.201 117 L HA 0.123 4.462 4.340 -0.003 0.000 0.212 117 L C 0.984 177.615 176.870 -0.399 0.000 1.105 117 L CA 0.818 55.452 54.840 -0.343 0.000 0.775 117 L CB -0.579 41.214 42.059 -0.444 0.000 0.913 117 L HN 0.397 nan 8.230 nan 0.000 0.440 118 H N -0.748 118.271 119.070 -0.086 0.000 2.547 118 H HA 0.384 4.938 4.556 -0.004 0.000 0.342 118 H C -0.850 174.453 175.328 -0.041 0.000 1.048 118 H CA -0.656 55.408 56.048 0.026 0.000 1.204 118 H CB 1.513 31.259 29.762 -0.026 0.000 1.493 118 H HN -0.176 nan 8.280 nan 0.000 0.511 119 F N 2.032 122.010 119.950 0.047 0.000 2.457 119 F HA 0.164 4.690 4.527 -0.002 0.000 0.330 119 F C 1.980 177.808 175.800 0.046 0.000 1.069 119 F CA -1.008 57.010 58.000 0.030 0.000 1.009 119 F CB 0.910 39.906 39.000 -0.007 0.000 1.276 119 F HN 0.357 nan 8.300 nan 0.000 0.492 120 K N 0.303 120.835 120.400 0.220 0.000 2.034 120 K HA -0.205 4.113 4.320 -0.003 0.000 0.214 120 K C 0.261 176.936 176.600 0.125 0.000 1.051 120 K CA 2.154 58.522 56.287 0.135 0.000 0.931 120 K CB -0.887 31.682 32.500 0.114 0.000 0.715 120 K HN 0.639 nan 8.250 nan 0.000 0.446 121 D N 0.175 120.655 120.400 0.135 0.000 2.491 121 D HA 0.377 5.015 4.640 -0.003 0.000 0.228 121 D C 0.651 177.005 176.300 0.089 0.000 1.183 121 D CA 0.052 54.106 54.000 0.091 0.000 0.827 121 D CB 0.570 41.408 40.800 0.064 0.000 0.989 121 D HN 0.467 nan 8.370 nan 0.000 0.494 122 G N 0.229 109.110 108.800 0.135 0.000 2.369 122 G HA2 0.161 4.119 3.960 -0.003 0.000 0.307 122 G HA3 0.161 4.119 3.960 -0.003 0.000 0.307 122 G C -3.259 171.753 174.900 0.186 0.000 1.327 122 G CA -1.111 44.067 45.100 0.129 0.000 0.963 122 G HN -0.029 nan 8.290 nan 0.000 0.590 123 P HA 0.462 nan 4.420 nan 0.000 0.276 123 P C 0.668 177.932 177.300 -0.061 0.000 1.261 123 P CA -0.591 62.543 63.100 0.056 0.000 0.800 123 P CB 0.601 32.285 31.700 -0.026 0.000 1.066 124 L N -0.234 120.943 121.223 -0.076 0.000 2.490 124 L HA 0.212 4.551 4.340 -0.003 0.000 0.274 124 L C 0.631 177.363 176.870 -0.230 0.000 1.201 124 L CA -0.051 54.647 54.840 -0.238 0.000 0.869 124 L CB -0.459 41.572 42.059 -0.046 0.000 1.123 124 L HN 0.322 nan 8.230 nan 0.000 0.484 125 N N 2.675 121.190 118.700 -0.307 0.000 2.200 125 N HA 0.300 5.038 4.740 -0.003 0.000 0.224 125 N C -0.562 174.872 175.510 -0.127 0.000 1.179 125 N CA -0.251 52.710 53.050 -0.147 0.000 0.877 125 N CB 0.680 39.124 38.487 -0.072 0.000 1.072 125 N HN 0.570 nan 8.380 nan 0.000 0.519 126 M N 0.703 120.181 119.600 -0.204 0.000 2.471 126 M HA 0.447 4.925 4.480 -0.003 0.000 0.284 126 M C -1.661 174.548 176.300 -0.151 0.000 1.203 126 M CA -0.453 54.749 55.300 -0.164 0.000 0.915 126 M CB 2.414 34.853 32.600 -0.268 0.000 1.734 126 M HN -0.063 nan 8.290 nan 0.000 0.485 127 I N 2.674 123.174 120.570 -0.118 0.000 2.498 127 I HA 0.518 4.686 4.170 -0.003 0.000 0.290 127 I C -1.010 175.024 176.117 -0.138 0.000 1.032 127 I CA -0.758 60.460 61.300 -0.137 0.000 1.073 127 I CB 2.525 40.461 38.000 -0.107 0.000 1.251 127 I HN 0.554 nan 8.210 nan 0.000 0.426 128 L N 6.047 127.152 121.223 -0.196 0.000 2.417 128 L HA 0.472 4.810 4.340 -0.003 0.000 0.259 128 L C -1.231 175.506 176.870 -0.221 0.000 1.023 128 L CA -0.249 54.494 54.840 -0.162 0.000 0.901 128 L CB 0.649 42.637 42.059 -0.119 0.000 1.227 128 L HN 0.503 nan 8.230 nan 0.000 0.454 129 D N 2.076 122.390 120.400 -0.142 0.000 2.272 129 D HA 0.349 4.987 4.640 -0.003 0.000 0.247 129 D C -1.279 174.981 176.300 -0.067 0.000 0.990 129 D CA -0.007 53.913 54.000 -0.133 0.000 0.931 129 D CB 2.133 42.865 40.800 -0.113 0.000 1.195 129 D HN 0.377 nan 8.370 nan 0.000 0.477 130 D N 0.484 120.847 120.400 -0.062 0.000 2.336 130 D HA 0.427 5.066 4.640 -0.003 0.000 0.248 130 D C 0.561 176.849 176.300 -0.020 0.000 1.326 130 D CA -0.216 53.756 54.000 -0.046 0.000 0.973 130 D CB 0.330 41.128 40.800 -0.004 0.000 1.255 130 D HN 0.572 nan 8.370 nan 0.000 0.558 131 G N 2.013 110.824 108.800 0.018 0.000 2.253 131 G HA2 -0.056 3.902 3.960 -0.003 0.000 0.209 131 G HA3 -0.056 3.902 3.960 -0.003 0.000 0.209 131 G C 1.079 176.060 174.900 0.133 0.000 0.997 131 G CA 0.467 45.696 45.100 0.215 0.000 0.640 131 G HN 1.543 nan 8.290 nan 0.000 0.496 132 G N -0.098 108.733 108.800 0.052 0.000 2.179 132 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.260 132 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.260 132 G C 0.773 175.688 174.900 0.026 0.000 0.977 132 G CA 1.177 46.288 45.100 0.019 0.000 0.641 132 G HN 0.642 nan 8.290 nan 0.000 0.533 133 D N 0.001 120.438 120.400 0.061 0.000 2.097 133 D HA -0.014 4.624 4.640 -0.003 0.000 0.195 133 D C 2.534 178.817 176.300 -0.028 0.000 0.989 133 D CA 1.046 55.080 54.000 0.056 0.000 0.827 133 D CB -0.164 40.715 40.800 0.132 0.000 0.966 133 D HN 0.442 nan 8.370 nan 0.000 0.456 134 L N 0.658 121.831 121.223 -0.085 0.000 2.027 134 L HA -0.174 4.165 4.340 -0.003 0.000 0.206 134 L C 2.548 179.360 176.870 -0.096 0.000 1.074 134 L CA 1.802 56.558 54.840 -0.139 0.000 0.745 134 L CB -0.481 41.460 42.059 -0.197 0.000 0.898 134 L HN 0.170 nan 8.230 nan 0.000 0.433 135 T N -2.985 111.523 114.554 -0.076 0.000 2.867 135 T HA -0.188 4.160 4.350 -0.003 0.000 0.268 135 T C 1.444 176.122 174.700 -0.037 0.000 1.057 135 T CA 1.914 63.983 62.100 -0.051 0.000 1.136 135 T CB -0.411 68.384 68.868 -0.122 0.000 0.874 135 T HN 0.377 nan 8.240 nan 0.000 0.466 136 N N 0.047 118.719 118.700 -0.047 0.000 2.354 136 N HA 0.173 4.911 4.740 -0.003 0.000 0.179 136 N C 1.637 177.170 175.510 0.040 0.000 1.021 136 N CA 0.681 53.723 53.050 -0.014 0.000 0.887 136 N CB -0.178 38.303 38.487 -0.010 0.000 0.974 136 N HN 0.284 nan 8.380 nan 0.000 0.437 137 L N 0.765 121.992 121.223 0.006 0.000 1.988 137 L HA -0.088 4.250 4.340 -0.003 0.000 0.207 137 L C 1.692 178.577 176.870 0.026 0.000 1.071 137 L CA 1.368 56.205 54.840 -0.005 0.000 0.744 137 L CB -0.395 41.603 42.059 -0.100 0.000 0.893 137 L HN 0.113 nan 8.230 nan 0.000 0.433 138 I N -0.359 120.196 120.570 -0.025 0.000 2.118 138 I HA -0.350 3.819 4.170 -0.003 0.000 0.241 138 I C 2.605 178.779 176.117 0.094 0.000 1.070 138 I CA 1.750 63.052 61.300 0.005 0.000 1.327 138 I CB -1.792 36.202 38.000 -0.010 0.000 1.034 138 I HN 0.411 nan 8.210 nan 0.000 0.405 139 H N 0.688 119.756 119.070 -0.002 0.000 2.352 139 H HA -0.134 4.425 4.556 0.005 0.000 0.299 139 H C 2.302 177.645 175.328 0.026 0.000 1.097 139 H CA 2.515 58.569 56.048 0.010 0.000 1.311 139 H CB -0.210 29.551 29.762 -0.001 0.000 1.377 139 H HN 0.483 nan 8.280 nan 0.000 0.504 140 T N -3.184 111.462 114.554 0.154 0.000 3.037 140 T HA 0.117 4.466 4.350 -0.003 0.000 0.251 140 T C 1.711 176.464 174.700 0.089 0.000 1.079 140 T CA 0.501 62.660 62.100 0.098 0.000 1.067 140 T CB 0.406 69.320 68.868 0.078 0.000 0.948 140 T HN 0.013 nan 8.240 nan 0.000 0.496 141 K N -0.223 120.267 120.400 0.150 0.000 2.387 141 K HA 0.274 4.593 4.320 -0.003 0.000 0.197 141 K C 0.252 176.925 176.600 0.122 0.000 1.127 141 K CA 0.345 56.736 56.287 0.174 0.000 0.950 141 K CB 0.544 33.227 32.500 0.305 0.000 1.017 141 K HN 0.359 nan 8.250 nan 0.000 0.519 142 H N -0.817 118.244 119.070 -0.015 0.000 2.481 142 H HA 0.270 4.823 4.556 -0.006 0.000 0.273 142 H C -2.181 173.121 175.328 -0.043 0.000 1.145 142 H CA -2.149 53.885 56.048 -0.024 0.000 0.964 142 H CB 0.320 30.062 29.762 -0.033 0.000 1.722 142 H HN 0.047 nan 8.280 nan 0.000 0.573 143 P HA -0.239 nan 4.420 nan 0.000 0.218 143 P C 1.101 178.383 177.300 -0.031 0.000 1.147 143 P CA 1.489 64.570 63.100 -0.031 0.000 0.827 143 P CB 0.388 32.068 31.700 -0.032 0.000 0.778 144 Q N -0.724 119.074 119.800 -0.004 0.000 2.124 144 Q HA -0.108 4.231 4.340 -0.003 0.000 0.202 144 Q C 1.985 177.987 176.000 0.003 0.000 0.977 144 Q CA 1.230 57.033 55.803 -0.000 0.000 0.850 144 Q CB -1.157 27.587 28.738 0.011 0.000 0.901 144 Q HN 0.306 nan 8.270 nan 0.000 0.429 145 L N -0.483 120.750 121.223 0.016 0.000 2.478 145 L HA -0.032 4.306 4.340 -0.003 0.000 0.223 145 L C 1.637 178.484 176.870 -0.039 0.000 1.140 145 L CA -0.103 54.734 54.840 -0.004 0.000 0.842 145 L CB -0.302 41.750 42.059 -0.012 0.000 0.953 145 L HN 0.177 nan 8.230 nan 0.000 0.452 146 L N 0.390 121.573 121.223 -0.066 0.000 2.043 146 L HA -0.261 4.077 4.340 -0.003 0.000 0.212 146 L C 2.775 179.600 176.870 -0.075 0.000 1.075 146 L CA 2.216 56.985 54.840 -0.119 0.000 0.752 146 L CB -0.736 41.198 42.059 -0.208 0.000 0.891 146 L HN 0.442 nan 8.230 nan 0.000 0.432 147 S N -1.789 113.881 115.700 -0.049 0.000 2.561 147 S HA 0.048 4.516 4.470 -0.003 0.000 0.225 147 S C 1.722 176.316 174.600 -0.011 0.000 0.977 147 S CA 0.470 58.654 58.200 -0.027 0.000 0.926 147 S CB -0.281 62.907 63.200 -0.021 0.000 0.769 147 S HN 0.397 nan 8.310 nan 0.000 0.533 148 G N 0.518 109.310 108.800 -0.012 0.000 3.020 148 G HA2 0.355 4.313 3.960 -0.003 0.000 0.217 148 G HA3 0.355 4.313 3.960 -0.003 0.000 0.217 148 G C 0.228 175.132 174.900 0.008 0.000 1.144 148 G CA -0.396 44.704 45.100 0.001 0.000 0.760 148 G HN 0.521 nan 8.290 nan 0.000 0.548 149 I N 0.804 121.372 120.570 -0.003 0.000 2.352 149 I HA 0.253 4.421 4.170 -0.003 0.000 0.290 149 I C 1.590 177.735 176.117 0.046 0.000 1.036 149 I CA -0.428 60.875 61.300 0.005 0.000 1.336 149 I CB 1.750 39.741 38.000 -0.015 0.000 1.407 149 I HN -0.004 nan 8.210 nan 0.000 0.497 150 R N 4.451 125.014 120.500 0.105 0.000 2.115 150 R HA 0.156 4.494 4.340 -0.003 0.000 0.226 150 R C 0.603 176.955 176.300 0.087 0.000 1.100 150 R CA 0.759 56.935 56.100 0.127 0.000 0.980 150 R CB 0.257 30.720 30.300 0.272 0.000 0.875 150 R HN 0.876 nan 8.270 nan 0.000 0.445 151 G N -0.774 108.064 108.800 0.063 0.000 2.547 151 G HA2 0.397 4.355 3.960 -0.003 0.000 0.291 151 G HA3 0.397 4.355 3.960 -0.003 0.000 0.291 151 G C -1.505 173.388 174.900 -0.011 0.000 1.471 151 G CA -0.855 44.259 45.100 0.023 0.000 0.798 151 G HN 0.038 nan 8.290 nan 0.000 0.504 152 I N 0.044 120.597 120.570 -0.028 0.000 2.750 152 I HA 0.668 4.836 4.170 -0.003 0.000 0.308 152 I C 0.014 176.089 176.117 -0.071 0.000 1.016 152 I CA -0.970 60.299 61.300 -0.052 0.000 1.098 152 I CB 2.361 40.329 38.000 -0.053 0.000 1.279 152 I HN 0.392 nan 8.210 nan 0.000 0.454 153 S N 2.956 118.612 115.700 -0.073 0.000 2.652 153 S HA 0.293 4.761 4.470 -0.003 0.000 0.252 153 S C -0.884 173.687 174.600 -0.049 0.000 1.219 153 S CA -0.474 57.691 58.200 -0.058 0.000 1.151 153 S CB 0.398 63.573 63.200 -0.042 0.000 1.080 153 S HN 0.574 nan 8.310 nan 0.000 0.481 154 E N 2.356 122.524 120.200 -0.055 0.000 2.204 154 E HA 0.420 4.768 4.350 -0.003 0.000 0.276 154 E C 0.551 177.146 176.600 -0.009 0.000 0.974 154 E CA -0.442 55.930 56.400 -0.046 0.000 0.815 154 E CB 0.931 30.584 29.700 -0.079 0.000 1.119 154 E HN 0.712 nan 8.360 nan 0.000 0.393 155 E N 1.732 121.936 120.200 0.006 0.000 2.641 155 E HA 0.142 4.490 4.350 -0.003 0.000 0.224 155 E C -0.140 176.461 176.600 0.002 0.000 0.951 155 E CA -0.342 56.078 56.400 0.033 0.000 1.102 155 E CB 0.741 30.491 29.700 0.084 0.000 1.091 155 E HN 0.299 nan 8.360 nan 0.000 0.507 156 T N 0.451 114.980 114.554 -0.041 0.000 2.867 156 T HA 0.177 4.525 4.350 -0.003 0.000 0.282 156 T C 0.963 175.657 174.700 -0.010 0.000 1.000 156 T CA -0.056 61.991 62.100 -0.089 0.000 1.042 156 T CB 1.606 70.314 68.868 -0.267 0.000 0.973 156 T HN 0.094 nan 8.240 nan 0.000 0.465 157 T N 3.102 117.664 114.554 0.013 0.000 2.665 157 T HA -0.138 4.210 4.350 -0.003 0.000 0.268 157 T C 2.066 176.843 174.700 0.128 0.000 1.035 157 T CA 2.032 64.183 62.100 0.084 0.000 1.151 157 T CB -0.471 68.444 68.868 0.078 0.000 0.862 157 T HN 0.673 nan 8.240 nan 0.000 0.438 158 T N 1.083 115.685 114.554 0.080 0.000 2.777 158 T HA 0.013 4.361 4.350 -0.003 0.000 0.266 158 T C 2.325 177.077 174.700 0.088 0.000 1.040 158 T CA 1.265 63.408 62.100 0.072 0.000 1.141 158 T CB -0.887 67.979 68.868 -0.003 0.000 0.868 158 T HN 0.542 nan 8.240 nan 0.000 0.444 159 G N 0.928 109.764 108.800 0.060 0.000 2.446 159 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.217 159 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.217 159 G C 1.696 176.612 174.900 0.027 0.000 1.168 159 G CA 0.813 45.938 45.100 0.043 0.000 0.771 159 G HN 0.424 nan 8.290 nan 0.000 0.551 160 V N 0.406 120.338 119.914 0.030 0.000 2.490 160 V HA -0.186 3.933 4.120 -0.003 0.000 0.250 160 V C 2.352 178.490 176.094 0.074 0.000 1.061 160 V CA 2.269 64.547 62.300 -0.038 0.000 1.064 160 V CB -0.607 31.228 31.823 0.020 0.000 0.670 160 V HN 0.721 nan 8.190 nan 0.000 0.461 161 H N 0.443 119.578 119.070 0.108 0.000 2.321 161 H HA -0.214 4.340 4.556 -0.004 0.000 0.300 161 H C 2.334 177.736 175.328 0.123 0.000 1.087 161 H CA 1.969 58.129 56.048 0.187 0.000 1.319 161 H CB 0.072 29.916 29.762 0.138 0.000 1.379 161 H HN 0.490 nan 8.280 nan 0.000 0.501 162 N N 0.226 119.100 118.700 0.290 0.000 2.166 162 N HA -0.143 4.595 4.740 -0.003 0.000 0.186 162 N C 1.996 177.548 175.510 0.070 0.000 1.019 162 N CA 1.242 54.388 53.050 0.161 0.000 0.856 162 N CB -0.248 38.278 38.487 0.065 0.000 0.993 162 N HN 0.422 nan 8.380 nan 0.000 0.426 163 L N -0.801 120.405 121.223 -0.028 0.000 1.994 163 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 163 L C 1.804 178.600 176.870 -0.125 0.000 1.071 163 L CA 1.189 55.937 54.840 -0.153 0.000 0.745 163 L CB -0.586 41.296 42.059 -0.296 0.000 0.892 163 L HN 0.262 nan 8.230 nan 0.000 0.431 164 Y N 0.117 120.404 120.300 -0.022 0.000 2.207 164 Y HA -0.324 4.225 4.550 -0.003 0.000 0.287 164 Y C 2.640 178.528 175.900 -0.020 0.000 1.156 164 Y CA 1.555 59.627 58.100 -0.047 0.000 1.182 164 Y CB -0.479 37.943 38.460 -0.064 0.000 0.979 164 Y HN 0.128 nan 8.280 nan 0.000 0.521 165 K N -0.179 120.326 120.400 0.175 0.000 2.057 165 K HA -0.175 4.143 4.320 -0.003 0.000 0.206 165 K C 2.043 178.685 176.600 0.071 0.000 1.050 165 K CA 1.419 57.782 56.287 0.127 0.000 0.935 165 K CB -0.193 32.411 32.500 0.173 0.000 0.715 165 K HN 0.228 nan 8.250 nan 0.000 0.439 166 M N -0.052 119.570 119.600 0.037 0.000 2.080 166 M HA -0.225 4.253 4.480 -0.003 0.000 0.260 166 M C 2.362 178.672 176.300 0.017 0.000 1.068 166 M CA 1.439 56.742 55.300 0.004 0.000 1.109 166 M CB -0.267 32.295 32.600 -0.064 0.000 1.342 166 M HN 0.253 nan 8.290 nan 0.000 0.405 167 M N 0.083 119.691 119.600 0.013 0.000 2.086 167 M HA -0.112 4.366 4.480 -0.003 0.000 0.261 167 M C 2.452 178.773 176.300 0.034 0.000 1.067 167 M CA 1.791 57.103 55.300 0.020 0.000 1.116 167 M CB -1.031 31.576 32.600 0.011 0.000 1.348 167 M HN 0.345 nan 8.290 nan 0.000 0.407 168 A N 0.460 123.309 122.820 0.047 0.000 2.084 168 A HA -0.177 4.142 4.320 -0.003 0.000 0.221 168 A C 1.555 179.159 177.584 0.034 0.000 1.161 168 A CA 1.727 53.788 52.037 0.040 0.000 0.653 168 A CB -0.623 18.403 19.000 0.045 0.000 0.802 168 A HN 0.590 nan 8.150 nan 0.000 0.457 169 N N -1.406 117.316 118.700 0.036 0.000 2.205 169 N HA 0.211 4.949 4.740 -0.003 0.000 0.201 169 N C 0.956 176.486 175.510 0.033 0.000 1.128 169 N CA 0.826 53.896 53.050 0.033 0.000 0.867 169 N CB 0.528 39.036 38.487 0.035 0.000 0.996 169 N HN 0.567 nan 8.380 nan 0.000 0.503 170 G N 1.396 110.217 108.800 0.034 0.000 2.198 170 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.260 170 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.260 170 G C 0.770 175.699 174.900 0.049 0.000 1.025 170 G CA 0.493 45.615 45.100 0.037 0.000 0.769 170 G HN 0.413 nan 8.290 nan 0.000 0.507 171 I N -0.772 119.833 120.570 0.058 0.000 3.081 171 I HA 0.249 4.417 4.170 -0.003 0.000 0.274 171 I C 1.687 177.902 176.117 0.164 0.000 1.178 171 I CA -0.176 61.180 61.300 0.093 0.000 1.460 171 I CB 0.050 38.096 38.000 0.076 0.000 1.137 171 I HN 0.204 nan 8.210 nan 0.000 0.443 172 L N 3.391 124.678 121.223 0.106 0.000 2.513 172 L HA 0.022 4.360 4.340 -0.003 0.000 0.272 172 L C 0.665 177.668 176.870 0.221 0.000 1.187 172 L CA 0.488 55.421 54.840 0.154 0.000 0.895 172 L CB 0.357 42.430 42.059 0.023 0.000 1.147 172 L HN 0.210 nan 8.230 nan 0.000 0.483 173 K N 4.283 124.912 120.400 0.382 0.000 2.402 173 K HA 0.214 4.533 4.320 -0.003 0.000 0.204 173 K C -0.440 176.206 176.600 0.077 0.000 1.056 173 K CA 0.117 56.466 56.287 0.103 0.000 1.069 173 K CB 0.980 33.428 32.500 -0.087 0.000 0.888 173 K HN 0.431 nan 8.250 nan 0.000 0.546 174 V N 1.027 121.029 119.914 0.147 0.000 2.841 174 V HA 0.523 4.641 4.120 -0.003 0.000 0.310 174 V C -3.053 173.096 176.094 0.092 0.000 1.090 174 V CA -2.615 59.745 62.300 0.100 0.000 0.930 174 V CB 2.607 34.488 31.823 0.097 0.000 1.014 174 V HN -0.129 nan 8.190 nan 0.000 0.425 175 P HA 0.384 nan 4.420 nan 0.000 0.264 175 P C -0.726 176.617 177.300 0.073 0.000 1.193 175 P CA 0.474 63.658 63.100 0.140 0.000 0.763 175 P CB 0.676 32.491 31.700 0.191 0.000 0.810 176 A N 4.119 126.964 122.820 0.042 0.000 2.356 176 A HA 0.762 5.080 4.320 -0.003 0.000 0.323 176 A C -0.743 176.819 177.584 -0.035 0.000 1.119 176 A CA -0.791 51.219 52.037 -0.045 0.000 0.790 176 A CB 1.027 19.951 19.000 -0.128 0.000 1.273 176 A HN 0.465 nan 8.150 nan 0.000 0.452 177 I N 1.805 122.325 120.570 -0.084 0.000 2.436 177 I HA 0.205 4.373 4.170 -0.003 0.000 0.289 177 I C -0.581 175.483 176.117 -0.087 0.000 1.010 177 I CA -0.761 60.498 61.300 -0.068 0.000 1.098 177 I CB 1.955 39.895 38.000 -0.100 0.000 1.266 177 I HN 0.711 nan 8.210 nan 0.000 0.434 178 N N 6.179 124.811 118.700 -0.113 0.000 2.415 178 N HA 0.116 4.855 4.740 -0.003 0.000 0.250 178 N C 0.276 175.861 175.510 0.125 0.000 1.127 178 N CA 0.081 53.094 53.050 -0.062 0.000 0.945 178 N CB 1.310 39.698 38.487 -0.165 0.000 1.196 178 N HN 0.384 nan 8.380 nan 0.000 0.499 179 V N 3.587 123.554 119.914 0.089 0.000 3.174 179 V HA -0.056 4.062 4.120 -0.003 0.000 0.254 179 V C 2.037 178.206 176.094 0.124 0.000 1.120 179 V CA 0.892 63.260 62.300 0.114 0.000 1.114 179 V CB -0.686 31.186 31.823 0.081 0.000 0.756 179 V HN 0.704 nan 8.190 nan 0.000 0.467 180 N N 0.825 119.595 118.700 0.117 0.000 2.166 180 N HA -0.185 4.553 4.740 -0.003 0.000 0.186 180 N C 1.244 176.839 175.510 0.142 0.000 1.019 180 N CA 1.523 54.638 53.050 0.108 0.000 0.856 180 N CB -0.076 38.468 38.487 0.095 0.000 0.993 180 N HN 0.339 nan 8.380 nan 0.000 0.426 181 D N 0.049 120.590 120.400 0.236 0.000 2.344 181 D HA 0.077 4.715 4.640 -0.003 0.000 0.242 181 D C -0.382 175.992 176.300 0.123 0.000 1.159 181 D CA 0.207 54.349 54.000 0.238 0.000 0.859 181 D CB 0.061 41.152 40.800 0.486 0.000 0.925 181 D HN 0.207 nan 8.370 nan 0.000 0.510 182 S N -0.472 115.300 115.700 0.119 0.000 2.601 182 S HA 0.123 4.591 4.470 -0.003 0.000 0.271 182 S C 1.911 176.522 174.600 0.018 0.000 1.305 182 S CA -0.784 57.452 58.200 0.059 0.000 1.022 182 S CB 2.390 65.630 63.200 0.067 0.000 0.940 182 S HN -0.080 nan 8.310 nan 0.000 0.525 183 V N 2.317 122.206 119.914 -0.042 0.000 2.343 183 V HA -0.173 3.945 4.120 -0.003 0.000 0.247 183 V C 2.571 178.735 176.094 0.116 0.000 1.051 183 V CA 2.180 64.439 62.300 -0.070 0.000 1.036 183 V CB -1.637 29.938 31.823 -0.413 0.000 0.654 183 V HN 1.062 nan 8.190 nan 0.000 0.451 184 T N -2.187 112.359 114.554 -0.014 0.000 3.007 184 T HA -0.139 4.209 4.350 -0.003 0.000 0.270 184 T C 1.762 176.450 174.700 -0.020 0.000 1.107 184 T CA 1.138 63.117 62.100 -0.201 0.000 1.118 184 T CB -0.001 68.648 68.868 -0.366 0.000 0.889 184 T HN 0.354 nan 8.240 nan 0.000 0.506 185 K N 1.069 121.502 120.400 0.055 0.000 2.102 185 K HA 0.173 4.491 4.320 -0.003 0.000 0.206 185 K C 2.667 179.331 176.600 0.107 0.000 1.031 185 K CA 1.025 57.347 56.287 0.058 0.000 0.962 185 K CB -0.648 31.880 32.500 0.046 0.000 0.811 185 K HN 0.280 nan 8.250 nan 0.000 0.453 186 S N 1.092 116.844 115.700 0.086 0.000 2.351 186 S HA -0.098 4.371 4.470 -0.003 0.000 0.220 186 S C 1.671 176.257 174.600 -0.024 0.000 1.035 186 S CA 1.432 59.654 58.200 0.037 0.000 1.031 186 S CB -0.066 63.150 63.200 0.027 0.000 0.928 186 S HN 0.227 nan 8.310 nan 0.000 0.433 187 K N 0.077 120.459 120.400 -0.031 0.000 2.439 187 K HA 0.079 4.397 4.320 -0.003 0.000 0.197 187 K C 1.228 177.486 176.600 -0.569 0.000 1.041 187 K CA 0.737 56.834 56.287 -0.317 0.000 0.970 187 K CB -0.381 31.881 32.500 -0.396 0.000 0.773 187 K HN 0.489 nan 8.250 nan 0.000 0.479 188 F N -0.017 119.886 119.950 -0.078 0.000 2.537 188 F HA 0.074 4.599 4.527 -0.003 0.000 0.277 188 F C 2.107 177.927 175.800 0.034 0.000 1.013 188 F CA 0.013 58.083 58.000 0.117 0.000 1.332 188 F CB -0.482 38.608 39.000 0.151 0.000 1.108 188 F HN -0.060 nan 8.300 nan 0.000 0.679 189 D N 0.846 121.351 120.400 0.175 0.000 2.077 189 D HA -0.161 4.478 4.640 -0.003 0.000 0.197 189 D C 1.611 177.932 176.300 0.035 0.000 0.983 189 D CA 1.876 55.936 54.000 0.100 0.000 0.841 189 D CB -0.443 40.405 40.800 0.081 0.000 0.992 189 D HN 0.001 nan 8.370 nan 0.000 0.450 190 N N 0.243 118.959 118.700 0.027 0.000 2.037 190 N HA -0.169 4.569 4.740 -0.003 0.000 0.196 190 N C 1.683 177.122 175.510 -0.118 0.000 1.034 190 N CA 1.363 54.409 53.050 -0.006 0.000 0.861 190 N CB -0.702 37.764 38.487 -0.036 0.000 1.039 190 N HN 0.280 nan 8.380 nan 0.000 0.427 191 L N -0.533 120.551 121.223 -0.232 0.000 1.982 191 L HA -0.032 4.306 4.340 -0.003 0.000 0.206 191 L C 1.690 178.367 176.870 -0.322 0.000 1.078 191 L CA 1.571 56.191 54.840 -0.367 0.000 0.749 191 L CB -1.068 40.615 42.059 -0.627 0.000 0.894 191 L HN 0.117 nan 8.230 nan 0.000 0.436 192 Y N 0.404 120.615 120.300 -0.148 0.000 2.293 192 Y HA 0.029 4.577 4.550 -0.003 0.000 0.291 192 Y C 2.463 178.242 175.900 -0.201 0.000 1.137 192 Y CA 0.880 58.904 58.100 -0.126 0.000 1.202 192 Y CB -1.515 36.915 38.460 -0.050 0.000 0.990 192 Y HN 0.298 nan 8.280 nan 0.000 0.537 193 G N -0.705 107.963 108.800 -0.220 0.000 2.484 193 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.215 193 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.215 193 G C 1.763 176.199 174.900 -0.773 0.000 1.219 193 G CA 1.387 46.009 45.100 -0.796 0.000 0.791 193 G HN 0.467 nan 8.290 nan 0.000 0.550 194 C N 0.007 118.991 119.300 -0.527 0.000 2.411 194 C HA 0.050 4.508 4.460 -0.003 0.000 0.279 194 C C 2.802 177.753 174.990 -0.065 0.000 1.288 194 C CA 0.762 59.697 59.018 -0.137 0.000 1.764 194 C CB -0.991 26.735 27.740 -0.024 0.000 1.974 194 C HN 0.560 nan 8.230 nan 0.000 0.498 195 R N 0.917 121.372 120.500 -0.075 0.000 2.127 195 R HA -0.174 4.164 4.340 -0.003 0.000 0.238 195 R C 1.937 178.253 176.300 0.027 0.000 1.134 195 R CA 1.733 57.829 56.100 -0.007 0.000 0.975 195 R CB -0.133 30.179 30.300 0.020 0.000 0.865 195 R HN 0.599 nan 8.270 nan 0.000 0.447 196 E N -1.043 119.159 120.200 0.003 0.000 2.166 196 E HA -0.034 4.314 4.350 -0.003 0.000 0.192 196 E C 1.553 178.195 176.600 0.069 0.000 0.967 196 E CA 0.917 57.342 56.400 0.043 0.000 0.840 196 E CB 0.447 30.164 29.700 0.029 0.000 0.795 196 E HN 0.381 nan 8.360 nan 0.000 0.470 197 S N -0.053 115.683 115.700 0.059 0.000 2.524 197 S HA -0.008 4.461 4.470 -0.003 0.000 0.216 197 S C 1.821 176.488 174.600 0.112 0.000 0.987 197 S CA -0.054 58.217 58.200 0.119 0.000 0.909 197 S CB 0.115 63.456 63.200 0.235 0.000 0.781 197 S HN 0.202 nan 8.310 nan 0.000 0.521 198 L N 1.965 123.245 121.223 0.094 0.000 2.005 198 L HA 0.177 4.515 4.340 -0.003 0.000 0.207 198 L C 2.120 179.038 176.870 0.081 0.000 1.072 198 L CA 1.698 56.590 54.840 0.088 0.000 0.744 198 L CB -0.650 41.453 42.059 0.074 0.000 0.895 198 L HN 0.259 nan 8.230 nan 0.000 0.433 199 I N -0.114 120.512 120.570 0.094 0.000 2.493 199 I HA -0.217 3.951 4.170 -0.003 0.000 0.254 199 I C 2.079 178.219 176.117 0.038 0.000 1.160 199 I CA 1.276 62.616 61.300 0.067 0.000 1.445 199 I CB -1.175 36.896 38.000 0.118 0.000 1.086 199 I HN 0.398 nan 8.210 nan 0.000 0.433 200 D N 1.388 121.827 120.400 0.066 0.000 2.097 200 D HA -0.123 4.515 4.640 -0.003 0.000 0.195 200 D C 2.247 178.576 176.300 0.049 0.000 0.989 200 D CA 1.672 55.706 54.000 0.057 0.000 0.827 200 D CB -0.174 40.673 40.800 0.078 0.000 0.966 200 D HN 0.287 nan 8.370 nan 0.000 0.456 201 G N 0.531 109.367 108.800 0.060 0.000 2.404 201 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.215 201 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.215 201 G C 1.929 176.856 174.900 0.044 0.000 1.174 201 G CA 0.567 45.701 45.100 0.057 0.000 0.780 201 G HN 0.333 nan 8.290 nan 0.000 0.537 202 I N 0.368 120.963 120.570 0.041 0.000 2.163 202 I HA -0.187 3.981 4.170 -0.003 0.000 0.243 202 I C 2.873 178.995 176.117 0.008 0.000 1.085 202 I CA 1.245 62.563 61.300 0.030 0.000 1.347 202 I CB -0.149 37.865 38.000 0.024 0.000 1.044 202 I HN 0.112 nan 8.210 nan 0.000 0.408 203 K N 0.548 120.942 120.400 -0.011 0.000 2.001 203 K HA -0.120 4.199 4.320 -0.003 0.000 0.208 203 K C 2.229 178.824 176.600 -0.008 0.000 1.048 203 K CA 1.174 57.443 56.287 -0.029 0.000 0.932 203 K CB -0.306 32.158 32.500 -0.059 0.000 0.715 203 K HN 0.289 nan 8.250 nan 0.000 0.437 204 R N 0.388 120.892 120.500 0.007 0.000 2.127 204 R HA -0.109 4.230 4.340 -0.003 0.000 0.238 204 R C 2.259 178.567 176.300 0.012 0.000 1.134 204 R CA 1.260 57.368 56.100 0.014 0.000 0.975 204 R CB -0.185 30.132 30.300 0.027 0.000 0.865 204 R HN 0.202 nan 8.270 nan 0.000 0.447 205 A N -0.164 122.665 122.820 0.016 0.000 1.878 205 A HA -0.094 4.224 4.320 -0.003 0.000 0.213 205 A C 2.089 179.682 177.584 0.014 0.000 1.192 205 A CA 1.681 53.728 52.037 0.016 0.000 0.619 205 A CB -0.207 18.808 19.000 0.026 0.000 0.837 205 A HN 0.443 nan 8.150 nan 0.000 0.446 206 T N -6.126 108.436 114.554 0.013 0.000 2.955 206 T HA 0.161 4.509 4.350 -0.003 0.000 0.251 206 T C 0.287 174.986 174.700 -0.001 0.000 1.002 206 T CA 0.869 62.976 62.100 0.012 0.000 0.970 206 T CB 0.161 69.043 68.868 0.022 0.000 1.091 206 T HN 0.305 nan 8.240 nan 0.000 0.495 207 D N 0.627 121.020 120.400 -0.012 0.000 3.012 207 D HA -0.125 4.513 4.640 -0.003 0.000 0.222 207 D C 0.129 176.408 176.300 -0.034 0.000 1.167 207 D CA 0.533 54.517 54.000 -0.026 0.000 0.854 207 D CB -1.752 39.038 40.800 -0.017 0.000 1.107 207 D HN 0.515 nan 8.370 nan 0.000 0.421 208 V N 0.613 120.509 119.914 -0.031 0.000 2.924 208 V HA 0.229 4.347 4.120 -0.003 0.000 0.305 208 V C 0.733 176.790 176.094 -0.061 0.000 1.073 208 V CA -0.280 62.002 62.300 -0.031 0.000 1.098 208 V CB 1.511 33.326 31.823 -0.013 0.000 1.000 208 V HN 0.231 nan 8.190 nan 0.000 0.484 209 M N 6.065 125.634 119.600 -0.050 0.000 2.120 209 M HA 0.304 4.782 4.480 -0.003 0.000 0.354 209 M C 0.418 176.682 176.300 -0.059 0.000 1.287 209 M CA -0.253 55.007 55.300 -0.067 0.000 1.103 209 M CB 0.814 33.391 32.600 -0.038 0.000 1.623 209 M HN 0.621 nan 8.290 nan 0.000 0.471 210 I N 3.262 123.775 120.570 -0.094 0.000 2.286 210 I HA 0.013 4.181 4.170 -0.003 0.000 0.245 210 I C 1.346 177.476 176.117 0.021 0.000 1.104 210 I CA 0.571 61.846 61.300 -0.041 0.000 1.397 210 I CB -1.636 36.329 38.000 -0.058 0.000 1.072 210 I HN 0.810 nan 8.210 nan 0.000 0.417 211 A N 0.856 123.699 122.820 0.039 0.000 2.567 211 A HA 0.313 4.631 4.320 -0.003 0.000 0.240 211 A C 1.554 179.157 177.584 0.032 0.000 1.053 211 A CA 0.901 52.975 52.037 0.063 0.000 0.755 211 A CB -0.554 18.487 19.000 0.069 0.000 0.978 211 A HN 0.838 nan 8.150 nan 0.000 0.507 212 G N 1.572 110.391 108.800 0.033 0.000 2.162 212 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.260 212 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.260 212 G C 0.271 175.175 174.900 0.006 0.000 0.976 212 G CA 0.848 45.959 45.100 0.018 0.000 0.655 212 G HN 0.814 nan 8.290 nan 0.000 0.533 213 K N -0.288 120.115 120.400 0.004 0.000 2.123 213 K HA 0.629 4.947 4.320 -0.003 0.000 0.248 213 K C -0.105 176.477 176.600 -0.031 0.000 0.969 213 K CA -0.817 55.461 56.287 -0.016 0.000 0.882 213 K CB 2.502 34.989 32.500 -0.020 0.000 1.080 213 K HN 0.016 nan 8.250 nan 0.000 0.441 214 V N 1.878 121.754 119.914 -0.063 0.000 2.348 214 V HA 0.258 4.376 4.120 -0.003 0.000 0.270 214 V C -0.166 175.823 176.094 -0.175 0.000 1.037 214 V CA -0.672 61.570 62.300 -0.095 0.000 0.872 214 V CB 0.839 32.602 31.823 -0.100 0.000 1.002 214 V HN 0.803 nan 8.190 nan 0.000 0.464 215 A N 5.557 128.289 122.820 -0.146 0.000 2.276 215 A HA 0.763 5.082 4.320 -0.003 0.000 0.316 215 A C -0.523 176.923 177.584 -0.231 0.000 1.229 215 A CA -0.461 51.461 52.037 -0.192 0.000 0.851 215 A CB 1.098 20.045 19.000 -0.089 0.000 1.165 215 A HN 0.613 nan 8.150 nan 0.000 0.513 216 V N 3.796 123.490 119.914 -0.366 0.000 2.350 216 V HA 0.348 4.466 4.120 -0.003 0.000 0.276 216 V C -0.228 175.778 176.094 -0.146 0.000 1.028 216 V CA -0.404 61.727 62.300 -0.283 0.000 0.860 216 V CB 1.266 32.848 31.823 -0.401 0.000 0.990 216 V HN 0.601 nan 8.190 nan 0.000 0.453 217 V N 4.547 124.398 119.914 -0.105 0.000 2.384 217 V HA 0.657 4.775 4.120 -0.003 0.000 0.287 217 V C 0.501 176.575 176.094 -0.032 0.000 1.020 217 V CA -0.597 61.669 62.300 -0.058 0.000 0.850 217 V CB 1.669 33.446 31.823 -0.076 0.000 0.987 217 V HN 0.948 nan 8.190 nan 0.000 0.436 218 A N 4.170 126.988 122.820 -0.004 0.000 2.309 218 A HA 0.779 5.098 4.320 -0.003 0.000 0.290 218 A C 0.700 178.294 177.584 0.016 0.000 1.206 218 A CA 0.389 52.426 52.037 -0.000 0.000 0.850 218 A CB -0.034 18.965 19.000 -0.001 0.000 1.118 218 A HN 2.046 nan 8.150 nan 0.000 0.523 219 G N 0.653 109.470 108.800 0.030 0.000 3.039 219 G HA2 -0.086 3.873 3.960 -0.003 0.000 0.686 219 G HA3 -0.086 3.873 3.960 -0.003 0.000 0.686 219 G C -0.579 174.378 174.900 0.095 0.000 1.066 219 G CA -0.083 45.048 45.100 0.052 0.000 0.774 219 G HN 1.503 nan 8.290 nan 0.000 0.591 220 Y N 2.963 123.234 120.300 -0.048 0.000 2.751 220 Y HA 0.504 5.053 4.550 -0.003 0.000 0.289 220 Y C 1.449 177.322 175.900 -0.044 0.000 1.110 220 Y CA 0.282 58.344 58.100 -0.062 0.000 1.251 220 Y CB -0.048 38.377 38.460 -0.057 0.000 1.178 220 Y HN 0.914 nan 8.280 nan 0.000 0.540 221 G N 0.017 108.751 108.800 -0.110 0.000 2.468 221 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.264 221 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.264 221 G C 0.693 175.442 174.900 -0.252 0.000 1.460 221 G CA 0.140 45.159 45.100 -0.135 0.000 1.060 221 G HN 0.258 nan 8.290 nan 0.000 0.543 222 D N -1.133 119.155 120.400 -0.186 0.000 2.144 222 D HA -0.129 4.509 4.640 -0.003 0.000 0.199 222 D C 2.722 178.894 176.300 -0.212 0.000 0.984 222 D CA 0.936 54.803 54.000 -0.222 0.000 0.834 222 D CB -0.204 40.497 40.800 -0.166 0.000 0.955 222 D HN 0.064 nan 8.370 nan 0.000 0.465 223 V N 1.001 120.833 119.914 -0.137 0.000 2.307 223 V HA -0.122 3.996 4.120 -0.003 0.000 0.245 223 V C 2.624 178.646 176.094 -0.120 0.000 1.045 223 V CA 1.964 64.207 62.300 -0.095 0.000 1.024 223 V CB -1.020 30.786 31.823 -0.029 0.000 0.651 223 V HN 0.213 nan 8.190 nan 0.000 0.449 224 G N -0.394 108.323 108.800 -0.138 0.000 2.422 224 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.218 224 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.218 224 G C 1.675 176.426 174.900 -0.248 0.000 1.146 224 G CA 0.834 45.855 45.100 -0.133 0.000 0.769 224 G HN 0.462 nan 8.290 nan 0.000 0.547 225 K N 0.018 120.129 120.400 -0.480 0.000 2.026 225 K HA -0.044 4.275 4.320 -0.003 0.000 0.208 225 K C 2.778 179.236 176.600 -0.237 0.000 1.048 225 K CA 1.017 56.960 56.287 -0.574 0.000 0.929 225 K CB -0.391 31.736 32.500 -0.621 0.000 0.713 225 K HN 0.274 nan 8.250 nan 0.000 0.439 226 G N 0.772 109.446 108.800 -0.210 0.000 2.402 226 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.216 226 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.216 226 G C 1.631 176.495 174.900 -0.060 0.000 1.162 226 G CA 0.928 45.949 45.100 -0.132 0.000 0.777 226 G HN 0.316 nan 8.290 nan 0.000 0.539 227 C N 0.945 120.210 119.300 -0.057 0.000 2.446 227 C HA 0.224 4.682 4.460 -0.003 0.000 0.277 227 C C 3.537 178.523 174.990 -0.008 0.000 1.275 227 C CA 0.718 59.727 59.018 -0.015 0.000 1.727 227 C CB -0.939 26.792 27.740 -0.014 0.000 2.010 227 C HN 0.557 nan 8.230 nan 0.000 0.486 228 A N -0.129 122.664 122.820 -0.045 0.000 1.908 228 A HA -0.284 4.034 4.320 -0.003 0.000 0.218 228 A C 2.146 179.776 177.584 0.077 0.000 1.181 228 A CA 2.005 53.991 52.037 -0.085 0.000 0.627 228 A CB -0.737 18.100 19.000 -0.271 0.000 0.818 228 A HN 0.733 nan 8.150 nan 0.000 0.445 229 Q N -0.825 119.039 119.800 0.107 0.000 2.046 229 Q HA -0.083 4.256 4.340 -0.003 0.000 0.200 229 Q C 2.304 178.344 176.000 0.067 0.000 0.975 229 Q CA 1.388 57.269 55.803 0.130 0.000 0.836 229 Q CB -0.334 28.453 28.738 0.081 0.000 0.896 229 Q HN 0.630 nan 8.270 nan 0.000 0.428 230 A N 0.709 123.560 122.820 0.051 0.000 1.865 230 A HA -0.209 4.109 4.320 -0.003 0.000 0.217 230 A C 2.028 179.687 177.584 0.127 0.000 1.191 230 A CA 1.531 53.604 52.037 0.060 0.000 0.623 230 A CB -0.891 18.168 19.000 0.098 0.000 0.826 230 A HN 0.428 nan 8.150 nan 0.000 0.444 231 L N -1.299 120.010 121.223 0.144 0.000 2.046 231 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 231 L C 2.819 179.782 176.870 0.155 0.000 1.077 231 L CA 1.499 56.444 54.840 0.174 0.000 0.747 231 L CB -0.553 41.562 42.059 0.093 0.000 0.896 231 L HN 0.371 nan 8.230 nan 0.000 0.432 232 R N 0.636 121.215 120.500 0.132 0.000 2.081 232 R HA -0.142 4.196 4.340 -0.003 0.000 0.235 232 R C 2.168 178.499 176.300 0.051 0.000 1.131 232 R CA 1.613 57.789 56.100 0.127 0.000 0.960 232 R CB -0.628 29.789 30.300 0.195 0.000 0.856 232 R HN 0.442 nan 8.270 nan 0.000 0.436 233 G N -0.833 107.951 108.800 -0.026 0.000 2.535 233 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.218 233 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.218 233 G C 0.907 175.666 174.900 -0.235 0.000 1.122 233 G CA 0.219 45.220 45.100 -0.164 0.000 0.769 233 G HN 0.257 nan 8.290 nan 0.000 0.549 234 F N -0.109 119.857 119.950 0.026 0.000 2.749 234 F HA 0.361 4.886 4.527 -0.003 0.000 0.300 234 F C 1.881 177.690 175.800 0.015 0.000 1.103 234 F CA 0.079 58.090 58.000 0.018 0.000 1.342 234 F CB 0.772 39.782 39.000 0.017 0.000 1.098 234 F HN 0.225 nan 8.300 nan 0.000 0.586 235 G N 0.153 109.048 108.800 0.159 0.000 2.143 235 G HA2 0.046 4.004 3.960 -0.003 0.000 0.175 235 G HA3 0.046 4.004 3.960 -0.003 0.000 0.175 235 G C 0.108 175.059 174.900 0.085 0.000 1.004 235 G CA -0.263 44.898 45.100 0.101 0.000 0.671 235 G HN 0.542 nan 8.290 nan 0.000 0.512 236 A N -0.150 122.729 122.820 0.100 0.000 2.293 236 A HA 0.853 5.171 4.320 -0.003 0.000 0.302 236 A C 0.513 178.132 177.584 0.057 0.000 1.119 236 A CA -0.053 52.023 52.037 0.066 0.000 0.823 236 A CB 0.648 19.688 19.000 0.067 0.000 1.097 236 A HN 0.838 nan 8.150 nan 0.000 0.491 237 R N 2.027 122.545 120.500 0.030 0.000 2.204 237 R HA 0.475 4.814 4.340 -0.003 0.000 0.341 237 R C -1.445 174.870 176.300 0.025 0.000 1.035 237 R CA -0.245 55.876 56.100 0.034 0.000 0.887 237 R CB 0.292 30.599 30.300 0.011 0.000 1.114 237 R HN 0.447 nan 8.270 nan 0.000 0.473 238 V N 6.988 126.950 119.914 0.080 0.000 2.461 238 V HA 0.281 4.399 4.120 -0.003 0.000 0.275 238 V C 0.431 176.535 176.094 0.016 0.000 1.047 238 V CA -0.320 61.995 62.300 0.025 0.000 0.955 238 V CB 1.187 33.013 31.823 0.005 0.000 0.988 238 V HN 0.699 nan 8.190 nan 0.000 0.471 239 I N 5.637 126.165 120.570 -0.070 0.000 2.441 239 I HA 0.483 4.651 4.170 -0.003 0.000 0.295 239 I C -0.513 175.534 176.117 -0.117 0.000 0.994 239 I CA -0.434 60.827 61.300 -0.066 0.000 1.144 239 I CB 1.784 39.742 38.000 -0.070 0.000 1.314 239 I HN 0.345 nan 8.210 nan 0.000 0.445 240 I N 3.895 124.395 120.570 -0.118 0.000 2.562 240 I HA 0.435 4.603 4.170 -0.003 0.000 0.301 240 I C 0.141 176.209 176.117 -0.082 0.000 1.003 240 I CA -0.446 60.772 61.300 -0.136 0.000 1.127 240 I CB 1.944 39.800 38.000 -0.239 0.000 1.304 240 I HN 0.544 nan 8.210 nan 0.000 0.446 241 T N 2.353 116.874 114.554 -0.055 0.000 2.861 241 T HA 0.699 5.047 4.350 -0.003 0.000 0.287 241 T C -0.593 174.100 174.700 -0.012 0.000 1.003 241 T CA -0.531 61.548 62.100 -0.036 0.000 0.977 241 T CB 2.725 71.570 68.868 -0.039 0.000 0.996 241 T HN 0.586 nan 8.240 nan 0.000 0.448 242 E N 1.695 121.892 120.200 -0.006 0.000 2.430 242 E HA 0.391 4.739 4.350 -0.003 0.000 0.279 242 E C 0.364 176.972 176.600 0.013 0.000 1.003 242 E CA -0.600 55.810 56.400 0.016 0.000 0.801 242 E CB 2.145 31.862 29.700 0.028 0.000 1.313 242 E HN 0.839 nan 8.360 nan 0.000 0.459 243 I N -2.764 117.819 120.570 0.022 0.000 4.187 243 I HA 0.374 4.542 4.170 -0.003 0.000 0.326 243 I C 0.568 176.697 176.117 0.020 0.000 1.302 243 I CA -0.147 61.165 61.300 0.019 0.000 1.196 243 I CB 0.686 38.700 38.000 0.023 0.000 1.095 243 I HN 0.064 nan 8.210 nan 0.000 0.411 244 D N 3.527 123.944 120.400 0.027 0.000 2.249 244 D HA 0.230 4.868 4.640 -0.003 0.000 0.246 244 D C -1.572 174.742 176.300 0.023 0.000 1.114 244 D CA -2.201 51.815 54.000 0.027 0.000 0.854 244 D CB 2.107 42.928 40.800 0.035 0.000 1.132 244 D HN -0.000 nan 8.370 nan 0.000 0.461 245 P HA -0.062 nan 4.420 nan 0.000 0.219 245 P C 1.784 179.092 177.300 0.013 0.000 1.150 245 P CA 0.687 63.793 63.100 0.009 0.000 0.814 245 P CB 0.653 32.356 31.700 0.005 0.000 0.787 246 I N 0.257 120.839 120.570 0.020 0.000 2.193 246 I HA -0.178 3.991 4.170 -0.003 0.000 0.240 246 I C 2.337 178.484 176.117 0.050 0.000 1.084 246 I CA 1.227 62.542 61.300 0.025 0.000 1.365 246 I CB -0.824 37.188 38.000 0.021 0.000 1.064 246 I HN -0.066 nan 8.210 nan 0.000 0.410 247 N N 1.178 119.921 118.700 0.071 0.000 2.289 247 N HA -0.137 4.601 4.740 -0.003 0.000 0.184 247 N C 1.886 177.464 175.510 0.114 0.000 1.016 247 N CA 1.411 54.550 53.050 0.148 0.000 0.872 247 N CB -0.061 38.517 38.487 0.151 0.000 0.973 247 N HN 0.360 nan 8.380 nan 0.000 0.433 248 A N 1.399 124.241 122.820 0.037 0.000 1.872 248 A HA -0.070 4.248 4.320 -0.003 0.000 0.214 248 A C 2.192 179.749 177.584 -0.044 0.000 1.187 248 A CA 0.739 52.762 52.037 -0.023 0.000 0.614 248 A CB -0.606 18.386 19.000 -0.013 0.000 0.826 248 A HN 0.142 nan 8.150 nan 0.000 0.442 249 L N 0.222 121.438 121.223 -0.012 0.000 2.083 249 L HA -0.199 4.139 4.340 -0.003 0.000 0.209 249 L C 2.526 179.388 176.870 -0.013 0.000 1.083 249 L CA 2.068 56.899 54.840 -0.014 0.000 0.752 249 L CB -0.822 41.236 42.059 -0.001 0.000 0.899 249 L HN 0.508 nan 8.230 nan 0.000 0.433 250 Q N -1.081 118.733 119.800 0.023 0.000 2.050 250 Q HA -0.189 4.149 4.340 -0.003 0.000 0.202 250 Q C 2.253 178.245 176.000 -0.013 0.000 0.980 250 Q CA 1.659 57.507 55.803 0.075 0.000 0.840 250 Q CB -0.395 28.481 28.738 0.230 0.000 0.898 250 Q HN 0.642 nan 8.270 nan 0.000 0.424 251 A N 1.324 123.978 122.820 -0.276 0.000 1.902 251 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 251 A C 2.333 179.845 177.584 -0.120 0.000 1.181 251 A CA 1.699 53.442 52.037 -0.489 0.000 0.623 251 A CB -0.799 17.741 19.000 -0.765 0.000 0.818 251 A HN 0.405 nan 8.150 nan 0.000 0.443 252 A N -0.807 121.951 122.820 -0.104 0.000 1.877 252 A HA -0.113 4.205 4.320 -0.003 0.000 0.216 252 A C 2.059 179.598 177.584 -0.075 0.000 1.186 252 A CA 1.938 53.934 52.037 -0.069 0.000 0.620 252 A CB -0.489 18.480 19.000 -0.052 0.000 0.822 252 A HN 0.416 nan 8.150 nan 0.000 0.443 253 M N -0.005 119.561 119.600 -0.057 0.000 2.539 253 M HA -0.046 4.432 4.480 -0.003 0.000 0.261 253 M C 0.824 177.076 176.300 -0.081 0.000 1.069 253 M CA 0.919 56.189 55.300 -0.051 0.000 1.081 253 M CB -1.023 31.565 32.600 -0.021 0.000 1.412 253 M HN 0.335 nan 8.290 nan 0.000 0.482 254 E N -0.476 119.650 120.200 -0.123 0.000 2.481 254 E HA 0.275 4.623 4.350 -0.003 0.000 0.198 254 E C 1.208 177.534 176.600 -0.457 0.000 1.027 254 E CA 0.396 56.654 56.400 -0.237 0.000 0.900 254 E CB 0.160 29.762 29.700 -0.164 0.000 0.993 254 E HN 0.566 nan 8.360 nan 0.000 0.482 255 G N 1.315 109.928 108.800 -0.313 0.000 2.137 255 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.237 255 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.237 255 G C -0.429 174.299 174.900 -0.287 0.000 1.002 255 G CA -0.090 44.840 45.100 -0.283 0.000 0.702 255 G HN 0.153 nan 8.290 nan 0.000 0.515 256 Y N 0.546 120.782 120.300 -0.106 0.000 2.330 256 Y HA 0.530 5.078 4.550 -0.003 0.000 0.336 256 Y C 0.688 176.518 175.900 -0.115 0.000 1.036 256 Y CA -1.303 56.726 58.100 -0.118 0.000 1.125 256 Y CB 1.082 39.431 38.460 -0.184 0.000 1.194 256 Y HN 0.350 nan 8.280 nan 0.000 0.469 257 E N 2.330 122.576 120.200 0.077 0.000 2.373 257 E HA 0.392 4.740 4.350 -0.003 0.000 0.267 257 E C -1.472 175.124 176.600 -0.007 0.000 1.032 257 E CA -0.314 56.094 56.400 0.014 0.000 0.889 257 E CB 0.738 30.441 29.700 0.004 0.000 0.984 257 E HN 0.442 nan 8.360 nan 0.000 0.425 258 V N 5.237 125.135 119.914 -0.027 0.000 2.376 258 V HA 0.326 4.444 4.120 -0.003 0.000 0.287 258 V C -0.175 175.900 176.094 -0.032 0.000 1.015 258 V CA -0.462 61.812 62.300 -0.044 0.000 0.834 258 V CB 1.217 33.006 31.823 -0.058 0.000 1.001 258 V HN 0.882 nan 8.190 nan 0.000 0.428 259 T N 1.114 115.649 114.554 -0.032 0.000 2.693 259 T HA 0.590 4.938 4.350 -0.003 0.000 0.278 259 T C 0.101 174.786 174.700 -0.025 0.000 0.994 259 T CA -0.663 61.423 62.100 -0.023 0.000 1.033 259 T CB 1.807 70.665 68.868 -0.017 0.000 1.342 259 T HN 0.648 nan 8.240 nan 0.000 0.538 260 T N -0.922 113.621 114.554 -0.018 0.000 2.922 260 T HA 0.405 4.753 4.350 -0.003 0.000 0.285 260 T C 1.193 175.869 174.700 -0.039 0.000 1.005 260 T CA -0.746 61.342 62.100 -0.021 0.000 1.061 260 T CB 0.935 69.801 68.868 -0.003 0.000 1.007 260 T HN 0.465 nan 8.240 nan 0.000 0.502 261 M N 1.085 120.635 119.600 -0.083 0.000 2.213 261 M HA -0.042 4.436 4.480 -0.003 0.000 0.263 261 M C 1.287 177.497 176.300 -0.151 0.000 1.062 261 M CA 1.622 56.803 55.300 -0.198 0.000 1.105 261 M CB -1.158 31.182 32.600 -0.434 0.000 1.385 261 M HN 0.717 nan 8.290 nan 0.000 0.417 262 D N 0.106 120.508 120.400 0.005 0.000 2.158 262 D HA -0.174 4.464 4.640 -0.003 0.000 0.197 262 D C 1.939 178.279 176.300 0.066 0.000 0.995 262 D CA 1.320 55.391 54.000 0.118 0.000 0.846 262 D CB -0.145 40.708 40.800 0.089 0.000 0.941 262 D HN 0.459 nan 8.370 nan 0.000 0.456 263 E N 0.028 120.246 120.200 0.029 0.000 2.075 263 E HA 0.109 4.457 4.350 -0.003 0.000 0.190 263 E C 2.112 178.730 176.600 0.031 0.000 0.969 263 E CA 0.599 57.015 56.400 0.027 0.000 0.815 263 E CB -0.323 29.385 29.700 0.013 0.000 0.776 263 E HN 0.172 nan 8.360 nan 0.000 0.457 264 A N 1.580 124.410 122.820 0.017 0.000 1.972 264 A HA -0.184 4.134 4.320 -0.003 0.000 0.219 264 A C 2.579 180.234 177.584 0.118 0.000 1.169 264 A CA 1.562 53.617 52.037 0.029 0.000 0.635 264 A CB -1.139 17.859 19.000 -0.004 0.000 0.810 264 A HN 0.500 nan 8.150 nan 0.000 0.446 265 C N -0.059 119.321 119.300 0.133 0.000 2.410 265 C HA -0.078 4.380 4.460 -0.003 0.000 0.281 265 C C 2.203 177.325 174.990 0.221 0.000 1.318 265 C CA 1.124 60.271 59.018 0.215 0.000 1.776 265 C CB -1.293 26.448 27.740 0.003 0.000 1.942 265 C HN 0.602 nan 8.230 nan 0.000 0.508 266 K N 0.834 121.315 120.400 0.136 0.000 2.432 266 K HA 0.047 4.365 4.320 -0.003 0.000 0.196 266 K C 1.788 178.457 176.600 0.114 0.000 1.038 266 K CA 0.885 57.243 56.287 0.119 0.000 0.986 266 K CB -0.092 32.456 32.500 0.079 0.000 0.782 266 K HN 0.655 nan 8.250 nan 0.000 0.485 267 E N 0.901 121.162 120.200 0.102 0.000 2.290 267 E HA 0.038 4.386 4.350 -0.003 0.000 0.199 267 E C 0.836 177.434 176.600 -0.003 0.000 0.912 267 E CA -0.151 56.276 56.400 0.045 0.000 0.924 267 E CB 0.466 30.171 29.700 0.009 0.000 0.901 267 E HN 0.246 nan 8.360 nan 0.000 0.487 268 G N 1.216 109.977 108.800 -0.066 0.000 2.474 268 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.233 268 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.233 268 G C 0.403 175.143 174.900 -0.266 0.000 1.278 268 G CA -0.141 44.689 45.100 -0.450 0.000 0.861 268 G HN 0.113 nan 8.290 nan 0.000 0.567 269 N N -0.172 118.347 118.700 -0.302 0.000 2.332 269 N HA 0.166 4.905 4.740 -0.003 0.000 0.190 269 N C 0.202 175.668 175.510 -0.074 0.000 1.117 269 N CA 0.303 53.302 53.050 -0.084 0.000 0.883 269 N CB 0.720 39.171 38.487 -0.059 0.000 1.089 269 N HN 0.454 nan 8.380 nan 0.000 0.480 270 I N 0.529 120.927 120.570 -0.286 0.000 2.607 270 I HA 0.312 4.480 4.170 -0.003 0.000 0.290 270 I C -1.514 174.383 176.117 -0.367 0.000 1.129 270 I CA -0.631 60.588 61.300 -0.134 0.000 1.042 270 I CB 1.986 39.944 38.000 -0.069 0.000 1.242 270 I HN -0.274 nan 8.210 nan 0.000 0.421 271 F N 5.472 125.424 119.950 0.003 0.000 2.482 271 F HA 0.644 5.169 4.527 -0.003 0.000 0.331 271 F C -0.250 175.547 175.800 -0.005 0.000 1.115 271 F CA -0.949 57.038 58.000 -0.022 0.000 0.955 271 F CB 1.970 40.939 39.000 -0.052 0.000 1.136 271 F HN -0.068 nan 8.300 nan 0.000 0.452 272 V N 1.632 121.616 119.914 0.116 0.000 2.443 272 V HA 0.434 4.552 4.120 -0.003 0.000 0.293 272 V C -0.413 175.720 176.094 0.065 0.000 1.021 272 V CA -0.987 61.362 62.300 0.082 0.000 0.848 272 V CB 1.761 33.609 31.823 0.041 0.000 0.998 272 V HN 0.807 nan 8.190 nan 0.000 0.424 273 T N -0.169 114.428 114.554 0.071 0.000 2.744 273 T HA 0.406 4.754 4.350 -0.003 0.000 0.291 273 T C 0.724 175.454 174.700 0.050 0.000 0.957 273 T CA 0.171 62.302 62.100 0.052 0.000 1.002 273 T CB 1.216 70.114 68.868 0.050 0.000 0.919 273 T HN 0.860 nan 8.240 nan 0.000 0.468 274 T N -0.388 114.188 114.554 0.036 0.000 3.084 274 T HA 0.228 4.576 4.350 -0.003 0.000 0.270 274 T C 0.716 175.437 174.700 0.035 0.000 1.008 274 T CA -0.325 61.794 62.100 0.032 0.000 0.900 274 T CB -0.136 68.737 68.868 0.009 0.000 1.084 274 T HN 0.566 nan 8.240 nan 0.000 0.538 275 T N 1.405 115.983 114.554 0.040 0.000 2.802 275 T HA 0.454 4.802 4.350 -0.003 0.000 0.305 275 T C 1.352 176.088 174.700 0.059 0.000 1.053 275 T CA 0.323 62.450 62.100 0.045 0.000 1.058 275 T CB 0.706 69.598 68.868 0.040 0.000 0.988 275 T HN 0.421 nan 8.240 nan 0.000 0.539 276 G N -0.586 108.255 108.800 0.068 0.000 3.502 276 G HA2 0.370 4.328 3.960 -0.003 0.000 0.267 276 G HA3 0.370 4.328 3.960 -0.003 0.000 0.267 276 G C 0.369 175.316 174.900 0.078 0.000 1.090 276 G CA -0.127 45.020 45.100 0.079 0.000 0.795 276 G HN 0.952 nan 8.290 nan 0.000 0.535 277 C N -0.718 118.623 119.300 0.068 0.000 3.108 277 C HA 0.831 5.289 4.460 -0.003 0.000 0.321 277 C C 0.681 175.699 174.990 0.048 0.000 1.357 277 C CA -0.724 58.328 59.018 0.057 0.000 1.562 277 C CB 1.214 28.985 27.740 0.053 0.000 2.003 277 C HN 0.440 nan 8.230 nan 0.000 0.460 278 V N 0.301 120.236 119.914 0.035 0.000 3.185 278 V HA 0.401 4.520 4.120 -0.003 0.000 0.305 278 V C 0.115 176.225 176.094 0.025 0.000 1.090 278 V CA 0.479 62.795 62.300 0.026 0.000 1.107 278 V CB 0.217 32.047 31.823 0.012 0.000 1.061 278 V HN 1.068 nan 8.190 nan 0.000 0.480 279 D N 0.133 120.548 120.400 0.024 0.000 2.697 279 D HA -0.168 4.470 4.640 -0.003 0.000 0.238 279 D C 0.585 176.899 176.300 0.024 0.000 1.152 279 D CA 0.760 54.773 54.000 0.022 0.000 0.666 279 D CB -0.690 40.120 40.800 0.017 0.000 1.037 279 D HN 0.515 nan 8.370 nan 0.000 0.423 280 I N -0.454 120.121 120.570 0.008 0.000 2.429 280 I HA 0.060 4.228 4.170 -0.003 0.000 0.247 280 I C 1.500 177.569 176.117 -0.081 0.000 1.099 280 I CA 0.747 62.033 61.300 -0.024 0.000 1.422 280 I CB -0.032 37.955 38.000 -0.022 0.000 1.112 280 I HN 0.126 nan 8.210 nan 0.000 0.430 281 I N 2.432 122.942 120.570 -0.100 0.000 2.390 281 I HA 0.219 4.387 4.170 -0.003 0.000 0.283 281 I C -0.740 175.252 176.117 -0.209 0.000 1.016 281 I CA -0.388 60.771 61.300 -0.234 0.000 1.151 281 I CB 1.563 39.284 38.000 -0.466 0.000 1.293 281 I HN -0.108 nan 8.210 nan 0.000 0.458 282 L N 4.250 125.436 121.223 -0.062 0.000 2.397 282 L HA 0.557 4.896 4.340 -0.003 0.000 0.266 282 L C 1.656 178.171 176.870 -0.592 0.000 1.040 282 L CA -0.046 54.609 54.840 -0.308 0.000 0.800 282 L CB 0.788 42.638 42.059 -0.349 0.000 1.324 282 L HN 0.561 nan 8.230 nan 0.000 0.469 283 G N -0.036 108.274 108.800 -0.816 0.000 2.432 283 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.219 283 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.219 283 G C 1.482 175.838 174.900 -0.907 0.000 1.135 283 G CA 0.925 45.007 45.100 -1.698 0.000 0.767 283 G HN 0.732 nan 8.290 nan 0.000 0.550 284 R N -0.382 119.732 120.500 -0.642 0.000 2.159 284 R HA -0.064 4.274 4.340 -0.003 0.000 0.237 284 R C 1.998 178.042 176.300 -0.427 0.000 1.131 284 R CA 1.848 57.675 56.100 -0.454 0.000 0.982 284 R CB -0.732 29.298 30.300 -0.451 0.000 0.868 284 R HN 0.539 nan 8.270 nan 0.000 0.453 285 H N -0.784 118.054 119.070 -0.386 0.000 2.355 285 H HA 0.063 4.618 4.556 -0.003 0.000 0.303 285 H C 1.584 176.663 175.328 -0.415 0.000 1.061 285 H CA 1.261 57.064 56.048 -0.408 0.000 1.368 285 H CB -0.114 29.313 29.762 -0.558 0.000 1.412 285 H HN 0.053 nan 8.280 nan 0.000 0.523 286 F N 1.781 121.519 119.950 -0.354 0.000 2.115 286 F HA -0.208 4.317 4.527 -0.003 0.000 0.300 286 F C 2.114 177.816 175.800 -0.163 0.000 1.092 286 F CA 1.518 59.318 58.000 -0.334 0.000 1.245 286 F CB -0.423 38.247 39.000 -0.549 0.000 0.995 286 F HN 0.245 nan 8.300 nan 0.000 0.481 287 E N -0.950 119.249 120.200 -0.002 0.000 2.333 287 E HA -0.228 4.120 4.350 -0.003 0.000 0.198 287 E C 1.918 178.549 176.600 0.051 0.000 1.007 287 E CA 0.827 57.268 56.400 0.069 0.000 0.845 287 E CB -0.164 29.566 29.700 0.051 0.000 0.766 287 E HN 0.397 nan 8.360 nan 0.000 0.507 288 Q N -0.295 119.527 119.800 0.035 0.000 2.297 288 Q HA 0.129 4.467 4.340 -0.003 0.000 0.203 288 Q C 0.351 176.435 176.000 0.140 0.000 0.931 288 Q CA 0.183 56.026 55.803 0.067 0.000 0.885 288 Q CB 0.372 29.138 28.738 0.046 0.000 0.991 288 Q HN 0.174 nan 8.270 nan 0.000 0.498 289 M N 1.861 121.536 119.600 0.126 0.000 2.235 289 M HA -0.073 4.405 4.480 -0.003 0.000 0.336 289 M C 0.079 176.541 176.300 0.270 0.000 1.146 289 M CA 0.795 56.204 55.300 0.182 0.000 1.018 289 M CB 0.235 32.884 32.600 0.082 0.000 1.694 289 M HN -0.031 nan 8.290 nan 0.000 0.451 290 K N 1.476 121.994 120.400 0.196 0.000 2.276 290 K HA 0.024 4.342 4.320 -0.003 0.000 0.259 290 K C -0.358 176.181 176.600 -0.102 0.000 1.001 290 K CA -0.407 55.903 56.287 0.038 0.000 0.927 290 K CB 0.213 32.741 32.500 0.048 0.000 0.969 290 K HN 0.513 nan 8.250 nan 0.000 0.490 291 D N 1.337 121.480 120.400 -0.428 0.000 2.488 291 D HA -0.085 4.553 4.640 -0.003 0.000 0.238 291 D C -0.146 176.114 176.300 -0.065 0.000 1.138 291 D CA 0.836 54.642 54.000 -0.323 0.000 0.873 291 D CB 0.257 40.848 40.800 -0.349 0.000 1.183 291 D HN 0.484 nan 8.370 nan 0.000 0.458 292 D N 0.999 121.409 120.400 0.017 0.000 2.870 292 D HA -0.191 4.447 4.640 -0.003 0.000 0.228 292 D C -0.717 175.642 176.300 0.098 0.000 1.147 292 D CA 0.977 55.014 54.000 0.061 0.000 0.757 292 D CB -1.268 39.553 40.800 0.034 0.000 1.091 292 D HN 0.530 nan 8.370 nan 0.000 0.429 293 A N 0.368 123.273 122.820 0.142 0.000 2.488 293 A HA 0.428 4.746 4.320 -0.003 0.000 0.249 293 A C 0.775 178.501 177.584 0.236 0.000 1.083 293 A CA 0.022 52.196 52.037 0.227 0.000 0.768 293 A CB 0.362 19.569 19.000 0.345 0.000 1.017 293 A HN 0.336 nan 8.150 nan 0.000 0.496 294 I N 3.340 124.048 120.570 0.230 0.000 2.312 294 I HA 0.242 4.410 4.170 -0.003 0.000 0.291 294 I C -0.462 175.822 176.117 0.277 0.000 1.031 294 I CA -0.221 61.201 61.300 0.204 0.000 1.293 294 I CB 1.217 39.296 38.000 0.133 0.000 1.403 294 I HN 0.293 nan 8.210 nan 0.000 0.484 295 V N 6.387 126.451 119.914 0.249 0.000 2.513 295 V HA 0.565 4.684 4.120 -0.003 0.000 0.299 295 V C -0.135 176.076 176.094 0.196 0.000 1.035 295 V CA -0.448 62.001 62.300 0.247 0.000 0.889 295 V CB 1.626 33.584 31.823 0.225 0.000 0.988 295 V HN 1.005 nan 8.190 nan 0.000 0.440 296 C N 2.619 122.025 119.300 0.176 0.000 3.285 296 C HA 0.838 5.296 4.460 -0.003 0.000 0.325 296 C C -0.987 174.080 174.990 0.129 0.000 1.304 296 C CA -1.018 58.088 59.018 0.145 0.000 1.319 296 C CB 1.199 29.015 27.740 0.126 0.000 1.640 296 C HN 0.890 nan 8.230 nan 0.000 0.477 297 N N -0.140 118.634 118.700 0.122 0.000 2.269 297 N HA 0.716 5.454 4.740 -0.003 0.000 0.304 297 N C -0.644 174.929 175.510 0.106 0.000 1.072 297 N CA -0.721 52.394 53.050 0.109 0.000 0.802 297 N CB 1.853 40.409 38.487 0.114 0.000 1.348 297 N HN 0.942 nan 8.380 nan 0.000 0.484 298 I N 0.973 121.598 120.570 0.092 0.000 4.338 298 I HA 0.498 4.666 4.170 -0.003 0.000 0.329 298 I C 0.506 176.674 176.117 0.085 0.000 1.378 298 I CA -0.304 61.049 61.300 0.088 0.000 1.170 298 I CB 0.182 38.229 38.000 0.079 0.000 1.206 298 I HN 0.650 nan 8.210 nan 0.000 0.432 299 G N -0.346 108.505 108.800 0.085 0.000 2.406 299 G HA2 0.002 3.960 3.960 -0.003 0.000 0.251 299 G HA3 0.002 3.960 3.960 -0.003 0.000 0.251 299 G C 0.620 175.586 174.900 0.110 0.000 1.271 299 G CA 0.089 45.241 45.100 0.085 0.000 0.859 299 G HN 0.379 nan 8.290 nan 0.000 0.540 300 H N 1.830 120.863 119.070 -0.062 0.000 2.383 300 H HA -0.200 4.354 4.556 -0.004 0.000 0.286 300 H C 0.336 175.559 175.328 -0.175 0.000 1.126 300 H CA 1.380 57.325 56.048 -0.172 0.000 1.182 300 H CB -0.190 29.354 29.762 -0.362 0.000 1.352 300 H HN 0.331 nan 8.280 nan 0.000 0.480 301 F N -0.067 119.837 119.950 -0.078 0.000 2.457 301 F HA 0.190 4.714 4.527 -0.004 0.000 0.330 301 F C 1.244 177.011 175.800 -0.055 0.000 1.069 301 F CA -0.881 57.017 58.000 -0.170 0.000 1.009 301 F CB 0.850 39.737 39.000 -0.188 0.000 1.276 301 F HN 0.154 nan 8.300 nan 0.000 0.492 302 D N 0.048 120.564 120.400 0.193 0.000 2.587 302 D HA 0.022 4.660 4.640 -0.003 0.000 0.233 302 D C 0.730 177.069 176.300 0.064 0.000 1.213 302 D CA 0.256 54.320 54.000 0.106 0.000 0.827 302 D CB -0.396 40.448 40.800 0.074 0.000 1.006 302 D HN 0.292 nan 8.370 nan 0.000 0.490 303 V N -3.411 116.540 119.914 0.062 0.000 3.647 303 V HA 0.208 4.327 4.120 -0.003 0.000 0.279 303 V C 1.560 177.683 176.094 0.048 0.000 1.314 303 V CA 0.119 62.435 62.300 0.025 0.000 1.125 303 V CB -0.268 31.544 31.823 -0.018 0.000 0.907 303 V HN -0.013 nan 8.190 nan 0.000 0.434 304 E N 1.255 121.496 120.200 0.069 0.000 2.170 304 E HA 0.225 4.573 4.350 -0.003 0.000 0.191 304 E C 0.372 177.003 176.600 0.050 0.000 0.981 304 E CA 0.673 57.107 56.400 0.058 0.000 0.830 304 E CB 0.248 29.987 29.700 0.065 0.000 0.775 304 E HN 0.604 nan 8.360 nan 0.000 0.470 305 I N 1.681 122.298 120.570 0.078 0.000 2.412 305 I HA 0.100 4.268 4.170 -0.003 0.000 0.296 305 I C -0.268 175.940 176.117 0.153 0.000 0.987 305 I CA -0.749 60.617 61.300 0.109 0.000 1.180 305 I CB 1.449 39.544 38.000 0.158 0.000 1.340 305 I HN -0.201 nan 8.210 nan 0.000 0.455 306 D N 5.590 126.120 120.400 0.216 0.000 2.483 306 D HA 0.153 4.791 4.640 -0.003 0.000 0.220 306 D C 0.778 177.228 176.300 0.250 0.000 1.173 306 D CA -0.005 54.130 54.000 0.225 0.000 0.964 306 D CB 0.974 41.911 40.800 0.229 0.000 1.046 306 D HN 0.240 nan 8.370 nan 0.000 0.517 307 V N 3.682 123.682 119.914 0.143 0.000 2.591 307 V HA -0.197 3.921 4.120 -0.003 0.000 0.249 307 V C 2.053 178.163 176.094 0.027 0.000 1.053 307 V CA 1.169 63.500 62.300 0.051 0.000 1.068 307 V CB -0.312 31.560 31.823 0.081 0.000 0.689 307 V HN 0.366 nan 8.190 nan 0.000 0.462 308 K N -0.030 120.415 120.400 0.074 0.000 2.063 308 K HA -0.249 4.069 4.320 -0.003 0.000 0.208 308 K C 1.719 178.344 176.600 0.042 0.000 1.048 308 K CA 1.955 58.274 56.287 0.053 0.000 0.928 308 K CB -0.812 31.724 32.500 0.060 0.000 0.713 308 K HN 0.610 nan 8.250 nan 0.000 0.442 309 W N 1.390 122.641 121.300 -0.082 0.000 2.335 309 W HA -0.151 4.507 4.660 -0.003 0.000 0.311 309 W C 1.570 177.950 176.519 -0.231 0.000 1.213 309 W CA 1.419 58.700 57.345 -0.106 0.000 1.274 309 W CB -0.204 29.233 29.460 -0.037 0.000 1.148 309 W HN -0.008 nan 8.180 nan 0.000 0.498 310 L N 0.800 122.018 121.223 -0.008 0.000 2.012 310 L HA -0.329 4.009 4.340 -0.003 0.000 0.210 310 L C 2.252 178.892 176.870 -0.382 0.000 1.073 310 L CA 1.788 56.362 54.840 -0.443 0.000 0.748 310 L CB -0.964 40.472 42.059 -1.038 0.000 0.891 310 L HN 0.075 nan 8.230 nan 0.000 0.431 311 N N 0.018 118.616 118.700 -0.171 0.000 2.223 311 N HA -0.172 4.566 4.740 -0.003 0.000 0.185 311 N C 1.349 176.800 175.510 -0.098 0.000 1.016 311 N CA 1.198 54.257 53.050 0.016 0.000 0.863 311 N CB -0.093 38.429 38.487 0.058 0.000 0.983 311 N HN 0.494 nan 8.380 nan 0.000 0.429 312 E N -0.608 119.458 120.200 -0.222 0.000 2.481 312 E HA 0.189 4.537 4.350 -0.003 0.000 0.198 312 E C 0.556 176.896 176.600 -0.433 0.000 1.027 312 E CA -0.044 56.200 56.400 -0.261 0.000 0.900 312 E CB 0.360 29.935 29.700 -0.209 0.000 0.993 312 E HN 0.325 nan 8.360 nan 0.000 0.482 313 N N 0.316 118.615 118.700 -0.670 0.000 2.266 313 N HA 0.101 4.840 4.740 -0.003 0.000 0.217 313 N C 0.232 175.439 175.510 -0.506 0.000 1.211 313 N CA 0.073 52.637 53.050 -0.810 0.000 0.881 313 N CB 0.884 38.305 38.487 -1.777 0.000 1.153 313 N HN -0.034 nan 8.380 nan 0.000 0.489 314 A N 1.248 123.845 122.820 -0.372 0.000 2.498 314 A HA 0.180 4.498 4.320 -0.003 0.000 0.239 314 A C 1.615 179.162 177.584 -0.062 0.000 1.068 314 A CA -0.095 51.873 52.037 -0.115 0.000 0.766 314 A CB 0.526 19.580 19.000 0.090 0.000 1.003 314 A HN -0.027 nan 8.150 nan 0.000 0.497 315 V N 1.501 121.402 119.914 -0.022 0.000 2.407 315 V HA -0.091 4.027 4.120 -0.003 0.000 0.248 315 V C 0.998 177.085 176.094 -0.010 0.000 1.055 315 V CA 2.491 64.780 62.300 -0.019 0.000 1.049 315 V CB -1.025 30.799 31.823 0.002 0.000 0.662 315 V HN 1.067 nan 8.190 nan 0.000 0.455 316 E N -0.972 119.234 120.200 0.010 0.000 2.388 316 E HA 0.460 4.809 4.350 -0.003 0.000 0.281 316 E C -0.893 175.694 176.600 -0.021 0.000 1.046 316 E CA -0.976 55.420 56.400 -0.008 0.000 0.825 316 E CB 1.479 31.169 29.700 -0.016 0.000 1.243 316 E HN 0.141 nan 8.360 nan 0.000 0.438 317 K N 1.950 122.291 120.400 -0.098 0.000 2.345 317 K HA 0.584 4.902 4.320 -0.003 0.000 0.255 317 K C -1.809 174.650 176.600 -0.235 0.000 0.934 317 K CA -0.782 55.331 56.287 -0.290 0.000 0.801 317 K CB 2.103 34.336 32.500 -0.446 0.000 1.137 317 K HN 0.368 nan 8.250 nan 0.000 0.424 318 V N 4.177 123.946 119.914 -0.242 0.000 2.531 318 V HA 0.256 4.374 4.120 -0.003 0.000 0.301 318 V C -0.477 175.520 176.094 -0.160 0.000 1.034 318 V CA -1.081 61.128 62.300 -0.152 0.000 0.865 318 V CB 1.572 33.342 31.823 -0.089 0.000 0.995 318 V HN 0.912 nan 8.190 nan 0.000 0.424 319 N N 4.648 123.274 118.700 -0.123 0.000 2.458 319 N HA 0.159 4.897 4.740 -0.003 0.000 0.270 319 N C 0.483 175.956 175.510 -0.063 0.000 1.102 319 N CA -0.485 52.506 53.050 -0.097 0.000 0.967 319 N CB 1.331 39.773 38.487 -0.075 0.000 1.078 319 N HN 0.532 nan 8.380 nan 0.000 0.471 320 I N 2.616 123.156 120.570 -0.050 0.000 2.400 320 I HA -0.046 4.122 4.170 -0.003 0.000 0.248 320 I C 0.936 177.038 176.117 -0.026 0.000 1.109 320 I CA 1.357 62.638 61.300 -0.031 0.000 1.425 320 I CB -0.885 37.104 38.000 -0.018 0.000 1.094 320 I HN 0.703 nan 8.210 nan 0.000 0.425 321 K N -0.470 119.912 120.400 -0.030 0.000 2.755 321 K HA 0.361 4.679 4.320 -0.003 0.000 0.294 321 K C -3.152 173.424 176.600 -0.040 0.000 1.060 321 K CA -1.391 54.879 56.287 -0.027 0.000 0.845 321 K CB 0.478 32.967 32.500 -0.019 0.000 1.539 321 K HN -0.381 nan 8.250 nan 0.000 0.379 322 P HA -0.019 nan 4.420 nan 0.000 0.261 322 P C -0.838 176.397 177.300 -0.109 0.000 1.173 322 P CA 0.769 63.821 63.100 -0.080 0.000 0.760 322 P CB 0.303 31.962 31.700 -0.068 0.000 0.783 323 Q N -0.686 119.015 119.800 -0.166 0.000 2.481 323 Q HA -0.146 4.192 4.340 -0.003 0.000 0.258 323 Q C -0.764 175.204 176.000 -0.053 0.000 0.961 323 Q CA 1.025 56.730 55.803 -0.164 0.000 1.121 323 Q CB -2.130 26.483 28.738 -0.208 0.000 1.503 323 Q HN 0.278 nan 8.270 nan 0.000 0.544 324 V N 0.749 120.642 119.914 -0.035 0.000 2.488 324 V HA 0.478 4.596 4.120 -0.003 0.000 0.293 324 V C -0.493 175.592 176.094 -0.014 0.000 1.027 324 V CA -0.846 61.453 62.300 -0.001 0.000 0.862 324 V CB 2.121 33.943 31.823 -0.001 0.000 1.008 324 V HN 0.064 nan 8.190 nan 0.000 0.428 325 D N 3.425 123.829 120.400 0.007 0.000 2.619 325 D HA 0.485 5.123 4.640 -0.003 0.000 0.241 325 D C -0.507 175.770 176.300 -0.037 0.000 1.087 325 D CA -0.636 53.317 54.000 -0.079 0.000 0.851 325 D CB 3.005 43.707 40.800 -0.164 0.000 1.474 325 D HN 0.368 nan 8.370 nan 0.000 0.478 326 R N 2.278 122.706 120.500 -0.119 0.000 2.320 326 R HA 0.290 4.629 4.340 -0.003 0.000 0.319 326 R C -1.114 175.144 176.300 -0.070 0.000 0.969 326 R CA -0.549 55.546 56.100 -0.010 0.000 0.857 326 R CB 0.411 30.713 30.300 0.003 0.000 1.160 326 R HN 0.313 nan 8.270 nan 0.000 0.491 327 Y N 3.227 123.536 120.300 0.015 0.000 2.310 327 Y HA 0.287 4.835 4.550 -0.003 0.000 0.326 327 Y C 0.019 175.934 175.900 0.024 0.000 1.151 327 Y CA -0.733 57.367 58.100 0.001 0.000 1.195 327 Y CB 1.179 39.624 38.460 -0.026 0.000 1.210 327 Y HN 0.411 nan 8.280 nan 0.000 0.483 328 L N 4.403 125.725 121.223 0.165 0.000 2.287 328 L HA 0.532 4.871 4.340 -0.003 0.000 0.287 328 L C -1.300 175.639 176.870 0.116 0.000 1.022 328 L CA -0.335 54.578 54.840 0.122 0.000 0.814 328 L CB 0.420 42.522 42.059 0.071 0.000 1.217 328 L HN 0.542 nan 8.230 nan 0.000 0.420 329 L N 4.638 125.941 121.223 0.133 0.000 2.399 329 L HA 0.416 4.754 4.340 -0.003 0.000 0.265 329 L C 1.329 178.242 176.870 0.072 0.000 1.089 329 L CA -0.774 54.134 54.840 0.113 0.000 0.802 329 L CB 0.978 43.144 42.059 0.177 0.000 1.180 329 L HN 0.677 nan 8.230 nan 0.000 0.454 330 K N 1.008 121.434 120.400 0.043 0.000 2.160 330 K HA -0.188 4.130 4.320 -0.003 0.000 0.206 330 K C 1.413 178.023 176.600 0.016 0.000 1.047 330 K CA 1.652 57.952 56.287 0.021 0.000 0.930 330 K CB -0.206 32.299 32.500 0.009 0.000 0.720 330 K HN 0.639 nan 8.250 nan 0.000 0.450 331 N N -0.006 118.697 118.700 0.006 0.000 2.571 331 N HA -0.050 4.688 4.740 -0.003 0.000 0.189 331 N C 0.990 176.467 175.510 -0.055 0.000 1.154 331 N CA 1.162 54.171 53.050 -0.069 0.000 0.907 331 N CB 0.139 38.517 38.487 -0.181 0.000 0.977 331 N HN 0.258 nan 8.380 nan 0.000 0.449 332 G N -0.963 107.863 108.800 0.045 0.000 2.157 332 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.248 332 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.248 332 G C -0.477 174.576 174.900 0.255 0.000 0.979 332 G CA 0.124 45.293 45.100 0.116 0.000 0.650 332 G HN 0.663 nan 8.290 nan 0.000 0.529 333 H N -0.027 119.089 119.070 0.077 0.000 2.467 333 H HA 0.599 5.153 4.556 -0.003 0.000 0.331 333 H C 0.438 175.826 175.328 0.101 0.000 1.120 333 H CA -0.924 55.177 56.048 0.088 0.000 1.270 333 H CB 0.968 30.789 29.762 0.099 0.000 1.466 333 H HN 0.092 nan 8.280 nan 0.000 0.504 334 R N 1.770 122.380 120.500 0.184 0.000 2.500 334 R HA 0.380 4.718 4.340 -0.003 0.000 0.277 334 R C -0.687 175.714 176.300 0.169 0.000 1.026 334 R CA -0.447 55.745 56.100 0.153 0.000 1.058 334 R CB 0.754 31.115 30.300 0.101 0.000 1.078 334 R HN 0.471 nan 8.270 nan 0.000 0.509 335 I N 3.522 124.210 120.570 0.197 0.000 2.512 335 I HA 0.318 4.487 4.170 -0.003 0.000 0.287 335 I C -0.494 175.766 176.117 0.239 0.000 1.069 335 I CA -0.517 60.910 61.300 0.211 0.000 1.056 335 I CB 1.722 39.837 38.000 0.192 0.000 1.229 335 I HN 0.541 nan 8.210 nan 0.000 0.429 336 I N 6.265 126.956 120.570 0.201 0.000 2.291 336 I HA 0.275 4.444 4.170 -0.003 0.000 0.290 336 I C -0.029 176.213 176.117 0.208 0.000 1.050 336 I CA -0.297 61.114 61.300 0.185 0.000 1.245 336 I CB 1.235 39.312 38.000 0.128 0.000 1.405 336 I HN 0.281 nan 8.210 nan 0.000 0.478 337 L N 7.583 128.960 121.223 0.256 0.000 2.312 337 L HA 0.536 4.874 4.340 -0.003 0.000 0.281 337 L C -0.711 176.268 176.870 0.181 0.000 1.070 337 L CA -0.590 54.396 54.840 0.243 0.000 0.805 337 L CB 1.328 43.589 42.059 0.336 0.000 1.174 337 L HN 0.527 nan 8.230 nan 0.000 0.434 338 L N 4.841 126.158 121.223 0.156 0.000 2.329 338 L HA 0.440 4.779 4.340 -0.003 0.000 0.279 338 L C 1.041 177.982 176.870 0.119 0.000 1.014 338 L CA -0.564 54.345 54.840 0.116 0.000 0.814 338 L CB 1.568 43.689 42.059 0.104 0.000 1.257 338 L HN 0.870 nan 8.230 nan 0.000 0.424 339 A N 2.271 125.136 122.820 0.076 0.000 2.798 339 A HA -0.262 4.056 4.320 -0.003 0.000 0.282 339 A C 0.876 178.581 177.584 0.202 0.000 1.464 339 A CA 1.384 53.471 52.037 0.083 0.000 0.844 339 A CB -1.930 17.152 19.000 0.138 0.000 1.006 339 A HN 1.011 nan 8.150 nan 0.000 0.577 340 E N -3.728 116.581 120.200 0.181 0.000 2.539 340 E HA -0.202 4.146 4.350 -0.003 0.000 0.253 340 E C 1.219 177.947 176.600 0.213 0.000 1.145 340 E CA 1.412 57.949 56.400 0.229 0.000 0.738 340 E CB -1.761 28.125 29.700 0.310 0.000 1.308 340 E HN 2.503 nan 8.360 nan 0.000 0.409 341 G N -0.534 108.380 108.800 0.190 0.000 2.143 341 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.249 341 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.249 341 G C 0.257 175.255 174.900 0.163 0.000 0.981 341 G CA 0.582 45.781 45.100 0.166 0.000 0.665 341 G HN 0.287 nan 8.290 nan 0.000 0.528 342 R N -1.165 119.454 120.500 0.199 0.000 2.700 342 R HA 0.677 5.015 4.340 -0.003 0.000 0.253 342 R C 0.387 176.799 176.300 0.187 0.000 1.091 342 R CA -1.193 55.026 56.100 0.199 0.000 1.104 342 R CB 0.327 30.786 30.300 0.265 0.000 1.202 342 R HN 0.051 nan 8.270 nan 0.000 0.532 343 L N 1.727 123.057 121.223 0.179 0.000 2.700 343 L HA -0.122 4.216 4.340 -0.003 0.000 0.276 343 L C 1.332 178.285 176.870 0.137 0.000 1.200 343 L CA 0.800 55.727 54.840 0.145 0.000 0.951 343 L CB 0.165 42.304 42.059 0.134 0.000 1.226 343 L HN 0.545 nan 8.230 nan 0.000 0.489 344 V N 4.805 124.789 119.914 0.116 0.000 2.453 344 V HA -0.205 3.913 4.120 -0.003 0.000 0.247 344 V C 2.055 178.203 176.094 0.090 0.000 1.048 344 V CA 1.805 64.168 62.300 0.104 0.000 1.049 344 V CB -0.290 31.591 31.823 0.098 0.000 0.672 344 V HN 1.104 nan 8.190 nan 0.000 0.457 345 N N 0.522 119.273 118.700 0.085 0.000 2.188 345 N HA -0.160 4.578 4.740 -0.003 0.000 0.184 345 N C 1.695 177.243 175.510 0.063 0.000 1.018 345 N CA 2.009 55.109 53.050 0.084 0.000 0.858 345 N CB -0.716 37.841 38.487 0.116 0.000 0.989 345 N HN 0.506 nan 8.380 nan 0.000 0.426 346 L N -0.466 120.780 121.223 0.038 0.000 2.375 346 L HA 0.230 4.569 4.340 -0.003 0.000 0.215 346 L C 2.349 179.284 176.870 0.108 0.000 1.108 346 L CA 0.764 55.625 54.840 0.035 0.000 0.830 346 L CB -0.169 41.861 42.059 -0.048 0.000 0.959 346 L HN 0.329 nan 8.230 nan 0.000 0.457 347 G N -2.005 106.872 108.800 0.129 0.000 2.595 347 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.213 347 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.213 347 G C 1.207 176.146 174.900 0.066 0.000 1.141 347 G CA 0.381 45.570 45.100 0.147 0.000 0.806 347 G HN 0.376 nan 8.290 nan 0.000 0.530 348 C N 0.078 119.415 119.300 0.061 0.000 3.183 348 C HA 0.781 5.239 4.460 -0.003 0.000 0.285 348 C C 1.251 176.269 174.990 0.047 0.000 1.313 348 C CA 0.044 59.085 59.018 0.039 0.000 1.711 348 C CB -0.600 27.164 27.740 0.040 0.000 2.135 348 C HN 0.577 nan 8.230 nan 0.000 0.651 349 A N -0.121 122.735 122.820 0.061 0.000 2.566 349 A HA 0.758 5.076 4.320 -0.003 0.000 0.291 349 A C -0.042 177.586 177.584 0.073 0.000 1.278 349 A CA -0.194 51.883 52.037 0.066 0.000 0.711 349 A CB 0.323 19.366 19.000 0.071 0.000 1.332 349 A HN 0.027 nan 8.150 nan 0.000 0.478 350 M N 1.099 120.747 119.600 0.079 0.000 2.626 350 M HA 0.295 4.773 4.480 -0.003 0.000 0.262 350 M C 0.975 177.320 176.300 0.075 0.000 1.256 350 M CA 0.878 56.227 55.300 0.082 0.000 0.981 350 M CB -1.174 31.481 32.600 0.093 0.000 1.492 350 M HN 1.507 nan 8.290 nan 0.000 0.474 351 G N 0.955 109.792 108.800 0.062 0.000 2.645 351 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.239 351 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.239 351 G C -0.564 174.421 174.900 0.142 0.000 1.331 351 G CA -0.510 44.605 45.100 0.026 0.000 0.890 351 G HN 0.649 nan 8.290 nan 0.000 0.572 352 H N 1.382 120.447 119.070 -0.009 0.000 2.690 352 H HA 0.353 4.908 4.556 -0.003 0.000 0.365 352 H C -1.723 173.617 175.328 0.020 0.000 1.142 352 H CA -0.854 55.195 56.048 0.002 0.000 1.417 352 H CB 0.511 30.255 29.762 -0.032 0.000 1.446 352 H HN 0.356 nan 8.280 nan 0.000 0.599 353 P HA -0.021 nan 4.420 nan 0.000 0.271 353 P C 0.264 177.637 177.300 0.122 0.000 1.233 353 P CA -0.056 63.121 63.100 0.129 0.000 0.789 353 P CB 0.735 32.506 31.700 0.119 0.000 0.951 354 S N 0.073 115.847 115.700 0.123 0.000 2.356 354 S HA -0.183 4.286 4.470 -0.003 0.000 0.223 354 S C 1.599 176.275 174.600 0.125 0.000 1.032 354 S CA 1.066 59.334 58.200 0.112 0.000 1.005 354 S CB -1.167 62.104 63.200 0.118 0.000 0.867 354 S HN 0.482 nan 8.310 nan 0.000 0.449 355 F N 2.015 121.987 119.950 0.036 0.000 2.087 355 F HA -0.188 4.337 4.527 -0.002 0.000 0.299 355 F C 2.390 178.185 175.800 -0.008 0.000 1.100 355 F CA 1.345 59.372 58.000 0.045 0.000 1.226 355 F CB -0.585 38.436 39.000 0.035 0.000 0.983 355 F HN 0.045 nan 8.300 nan 0.000 0.479 356 V N 0.077 120.035 119.914 0.073 0.000 2.548 356 V HA -0.242 3.876 4.120 -0.003 0.000 0.249 356 V C 2.195 178.185 176.094 -0.174 0.000 1.055 356 V CA 1.494 63.764 62.300 -0.050 0.000 1.065 356 V CB -0.206 31.667 31.823 0.082 0.000 0.681 356 V HN 0.300 nan 8.190 nan 0.000 0.462 357 M N -0.500 118.995 119.600 -0.175 0.000 2.296 357 M HA -0.073 4.405 4.480 -0.003 0.000 0.265 357 M C 2.437 178.461 176.300 -0.461 0.000 1.064 357 M CA 1.813 56.847 55.300 -0.444 0.000 1.109 357 M CB -1.638 30.707 32.600 -0.424 0.000 1.396 357 M HN 0.471 nan 8.290 nan 0.000 0.430 358 S N 0.563 116.138 115.700 -0.208 0.000 2.382 358 S HA -0.160 4.309 4.470 -0.003 0.000 0.228 358 S C 1.729 176.292 174.600 -0.062 0.000 1.027 358 S CA 1.671 59.851 58.200 -0.032 0.000 0.991 358 S CB -0.105 63.132 63.200 0.061 0.000 0.823 358 S HN 0.476 nan 8.310 nan 0.000 0.469 359 N N 1.074 119.564 118.700 -0.350 0.000 2.039 359 N HA -0.023 4.716 4.740 -0.003 0.000 0.193 359 N C 2.002 177.408 175.510 -0.173 0.000 1.044 359 N CA 1.873 54.681 53.050 -0.403 0.000 0.847 359 N CB -0.503 37.659 38.487 -0.541 0.000 1.030 359 N HN 0.356 nan 8.380 nan 0.000 0.422 360 S N 0.184 115.768 115.700 -0.193 0.000 2.356 360 S HA -0.075 4.393 4.470 -0.003 0.000 0.223 360 S C 1.630 176.281 174.600 0.086 0.000 1.032 360 S CA 0.900 59.040 58.200 -0.100 0.000 1.005 360 S CB -0.485 62.586 63.200 -0.215 0.000 0.867 360 S HN 0.235 nan 8.310 nan 0.000 0.449 361 F N 2.237 122.191 119.950 0.006 0.000 2.293 361 F HA -0.022 4.503 4.527 -0.003 0.000 0.300 361 F C 2.717 178.527 175.800 0.017 0.000 1.086 361 F CA 0.408 58.417 58.000 0.016 0.000 1.375 361 F CB -1.860 37.144 39.000 0.007 0.000 1.045 361 F HN 0.159 nan 8.300 nan 0.000 0.516 362 T N -0.275 114.396 114.554 0.195 0.000 2.777 362 T HA -0.152 4.196 4.350 -0.003 0.000 0.266 362 T C 1.976 176.738 174.700 0.103 0.000 1.040 362 T CA 1.185 63.364 62.100 0.131 0.000 1.141 362 T CB -0.271 68.673 68.868 0.126 0.000 0.868 362 T HN 0.246 nan 8.240 nan 0.000 0.444 363 N N 0.809 119.563 118.700 0.090 0.000 2.166 363 N HA -0.099 4.639 4.740 -0.003 0.000 0.186 363 N C 2.088 177.651 175.510 0.088 0.000 1.019 363 N CA 0.918 54.014 53.050 0.077 0.000 0.856 363 N CB -0.090 38.435 38.487 0.063 0.000 0.993 363 N HN 0.390 nan 8.380 nan 0.000 0.426 364 Q N 0.734 120.611 119.800 0.129 0.000 2.050 364 Q HA -0.068 4.270 4.340 -0.003 0.000 0.202 364 Q C 2.329 178.365 176.000 0.060 0.000 0.980 364 Q CA 0.892 56.764 55.803 0.115 0.000 0.840 364 Q CB -0.487 28.363 28.738 0.186 0.000 0.898 364 Q HN 0.219 nan 8.270 nan 0.000 0.424 365 V N 1.107 121.056 119.914 0.059 0.000 2.407 365 V HA -0.277 3.841 4.120 -0.003 0.000 0.248 365 V C 2.397 178.483 176.094 -0.014 0.000 1.055 365 V CA 1.641 63.949 62.300 0.013 0.000 1.049 365 V CB -0.580 31.256 31.823 0.021 0.000 0.662 365 V HN 0.343 nan 8.190 nan 0.000 0.455 366 M N -0.126 119.481 119.600 0.011 0.000 2.117 366 M HA -0.151 4.327 4.480 -0.003 0.000 0.262 366 M C 2.356 178.653 176.300 -0.005 0.000 1.065 366 M CA 2.107 57.408 55.300 0.002 0.000 1.114 366 M CB -0.536 32.090 32.600 0.043 0.000 1.361 366 M HN 0.409 nan 8.290 nan 0.000 0.408 367 A N -0.411 122.406 122.820 -0.004 0.000 1.930 367 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 367 A C 2.092 179.633 177.584 -0.072 0.000 1.175 367 A CA 1.119 53.126 52.037 -0.050 0.000 0.627 367 A CB -0.437 18.542 19.000 -0.035 0.000 0.815 367 A HN 0.422 nan 8.150 nan 0.000 0.443 368 Q N -0.268 119.506 119.800 -0.042 0.000 2.079 368 Q HA -0.078 4.261 4.340 -0.003 0.000 0.200 368 Q C 2.082 178.081 176.000 -0.002 0.000 0.974 368 Q CA 1.364 57.145 55.803 -0.038 0.000 0.840 368 Q CB -0.356 28.351 28.738 -0.051 0.000 0.898 368 Q HN 0.779 nan 8.270 nan 0.000 0.430 369 I N 0.741 121.292 120.570 -0.033 0.000 2.353 369 I HA -0.213 3.955 4.170 -0.003 0.000 0.248 369 I C 2.263 178.362 176.117 -0.031 0.000 1.119 369 I CA 0.768 62.044 61.300 -0.040 0.000 1.417 369 I CB -0.109 37.794 38.000 -0.162 0.000 1.078 369 I HN 0.096 nan 8.210 nan 0.000 0.421 370 E N 0.606 120.808 120.200 0.003 0.000 2.017 370 E HA -0.183 4.165 4.350 -0.003 0.000 0.193 370 E C 2.251 178.876 176.600 0.042 0.000 0.997 370 E CA 1.210 57.678 56.400 0.113 0.000 0.804 370 E CB -0.384 29.360 29.700 0.073 0.000 0.757 370 E HN 0.237 nan 8.360 nan 0.000 0.448 371 L N 0.315 121.455 121.223 -0.139 0.000 2.042 371 L HA -0.168 4.170 4.340 -0.003 0.000 0.210 371 L C 2.155 179.067 176.870 0.070 0.000 1.076 371 L CA 1.479 56.254 54.840 -0.107 0.000 0.749 371 L CB -1.236 40.745 42.059 -0.131 0.000 0.893 371 L HN 0.376 nan 8.230 nan 0.000 0.432 372 W N -0.171 121.057 121.300 -0.121 0.000 2.444 372 W HA -0.185 4.472 4.660 -0.006 0.000 0.308 372 W C 2.155 178.597 176.519 -0.129 0.000 1.183 372 W CA 1.555 58.831 57.345 -0.114 0.000 1.340 372 W CB -0.028 29.357 29.460 -0.125 0.000 1.138 372 W HN 0.067 nan 8.180 nan 0.000 0.510 373 T N -0.460 113.975 114.554 -0.198 0.000 2.812 373 T HA -0.154 4.194 4.350 -0.003 0.000 0.264 373 T C -0.363 174.044 174.700 -0.489 0.000 1.042 373 T CA 1.248 63.078 62.100 -0.450 0.000 1.140 373 T CB -0.344 68.213 68.868 -0.518 0.000 0.870 373 T HN 0.112 nan 8.240 nan 0.000 0.445 374 H N 0.458 119.529 119.070 0.002 0.000 2.439 374 H HA 0.254 4.807 4.556 -0.004 0.000 0.239 374 H C -1.822 173.566 175.328 0.099 0.000 1.432 374 H CA -1.980 54.085 56.048 0.029 0.000 1.373 374 H CB 1.280 31.085 29.762 0.072 0.000 1.463 374 H HN 0.174 nan 8.280 nan 0.000 0.530 375 P HA -0.150 nan 4.420 nan 0.000 0.215 375 P C 0.730 178.081 177.300 0.086 0.000 1.157 375 P CA 1.050 64.197 63.100 0.079 0.000 0.859 375 P CB 0.576 32.245 31.700 -0.053 0.000 0.786 376 D N -0.204 120.208 120.400 0.020 0.000 2.403 376 D HA -0.116 4.522 4.640 -0.003 0.000 0.227 376 D C 1.747 178.003 176.300 -0.074 0.000 0.995 376 D CA 0.704 54.693 54.000 -0.018 0.000 0.928 376 D CB -0.083 40.700 40.800 -0.029 0.000 0.887 376 D HN 0.317 nan 8.370 nan 0.000 0.529 377 K N -0.012 120.320 120.400 -0.113 0.000 2.361 377 K HA -0.044 4.274 4.320 -0.003 0.000 0.196 377 K C -0.296 175.863 176.600 -0.735 0.000 1.039 377 K CA 0.284 56.329 56.287 -0.404 0.000 1.001 377 K CB 0.409 32.617 32.500 -0.486 0.000 0.795 377 K HN 0.085 nan 8.250 nan 0.000 0.495 378 Y N 1.981 122.175 120.300 -0.178 0.000 2.749 378 Y HA 0.301 4.847 4.550 -0.006 0.000 0.343 378 Y C -2.293 173.560 175.900 -0.079 0.000 1.015 378 Y CA -2.754 55.142 58.100 -0.341 0.000 1.270 378 Y CB 0.966 39.236 38.460 -0.317 0.000 1.097 378 Y HN 0.057 nan 8.280 nan 0.000 0.571 379 P HA 0.040 nan 4.420 nan 0.000 0.273 379 P C -0.006 177.451 177.300 0.261 0.000 1.250 379 P CA -0.231 62.964 63.100 0.158 0.000 0.793 379 P CB 1.319 33.090 31.700 0.118 0.000 1.011 380 V N 0.766 120.775 119.914 0.157 0.000 2.539 380 V HA 0.365 4.483 4.120 -0.003 0.000 0.300 380 V C 1.252 177.403 176.094 0.094 0.000 1.019 380 V CA 1.794 64.171 62.300 0.127 0.000 1.160 380 V CB -0.935 30.935 31.823 0.078 0.000 0.901 380 V HN 1.118 nan 8.190 nan 0.000 0.481 381 G N 3.339 112.157 108.800 0.031 0.000 2.359 381 G HA2 0.338 4.296 3.960 -0.003 0.000 0.293 381 G HA3 0.338 4.296 3.960 -0.003 0.000 0.293 381 G C -1.353 173.345 174.900 -0.337 0.000 1.300 381 G CA -0.112 44.900 45.100 -0.146 0.000 0.888 381 G HN 1.213 nan 8.290 nan 0.000 0.541 382 V N 0.615 120.248 119.914 -0.468 0.000 2.384 382 V HA 0.839 4.957 4.120 -0.003 0.000 0.287 382 V C -0.225 175.499 176.094 -0.617 0.000 1.020 382 V CA -0.431 61.568 62.300 -0.502 0.000 0.850 382 V CB 0.392 31.848 31.823 -0.611 0.000 0.987 382 V HN 0.929 nan 8.190 nan 0.000 0.436 383 H N 5.567 124.551 119.070 -0.143 0.000 2.713 383 H HA 0.763 5.315 4.556 -0.006 0.000 0.340 383 H C -1.146 174.075 175.328 -0.178 0.000 1.271 383 H CA -0.595 55.401 56.048 -0.088 0.000 1.306 383 H CB 1.241 31.135 29.762 0.220 0.000 1.839 383 H HN 0.614 nan 8.280 nan 0.000 0.627 384 F N -0.102 120.037 119.950 0.316 0.000 2.556 384 F HA 0.331 4.858 4.527 0.000 0.000 0.327 384 F C -0.424 175.505 175.800 0.214 0.000 1.059 384 F CA -1.012 57.116 58.000 0.214 0.000 0.953 384 F CB 0.946 40.055 39.000 0.182 0.000 1.227 384 F HN 0.177 nan 8.300 nan 0.000 0.478 385 L N 4.241 125.694 121.223 0.382 0.000 2.371 385 L HA 0.423 4.761 4.340 -0.003 0.000 0.272 385 L C -1.960 175.038 176.870 0.213 0.000 1.124 385 L CA -2.215 52.777 54.840 0.253 0.000 0.816 385 L CB -0.122 42.042 42.059 0.174 0.000 1.129 385 L HN 0.330 nan 8.230 nan 0.000 0.448 386 P HA 0.019 nan 4.420 nan 0.000 0.269 386 P C 0.157 177.506 177.300 0.082 0.000 1.209 386 P CA -0.275 62.894 63.100 0.114 0.000 0.776 386 P CB 0.661 32.409 31.700 0.081 0.000 0.876 387 K N 1.754 122.191 120.400 0.062 0.000 2.113 387 K HA -0.211 4.107 4.320 -0.003 0.000 0.208 387 K C 1.923 178.542 176.600 0.032 0.000 1.047 387 K CA 1.420 57.738 56.287 0.053 0.000 0.928 387 K CB -0.051 32.478 32.500 0.048 0.000 0.716 387 K HN 0.174 nan 8.250 nan 0.000 0.446 388 K N 0.787 121.193 120.400 0.010 0.000 2.063 388 K HA -0.123 4.195 4.320 -0.003 0.000 0.208 388 K C 1.961 178.576 176.600 0.025 0.000 1.048 388 K CA 1.341 57.623 56.287 -0.008 0.000 0.928 388 K CB -0.326 32.163 32.500 -0.017 0.000 0.713 388 K HN 0.254 nan 8.250 nan 0.000 0.442 389 L N 0.451 121.701 121.223 0.046 0.000 2.109 389 L HA -0.168 4.170 4.340 -0.003 0.000 0.207 389 L C 2.200 179.099 176.870 0.049 0.000 1.086 389 L CA 1.000 55.876 54.840 0.060 0.000 0.760 389 L CB -0.440 41.667 42.059 0.079 0.000 0.910 389 L HN 0.131 nan 8.230 nan 0.000 0.437 390 D N 0.553 120.979 120.400 0.044 0.000 2.097 390 D HA -0.193 4.445 4.640 -0.003 0.000 0.195 390 D C 2.051 178.355 176.300 0.007 0.000 0.989 390 D CA 1.337 55.348 54.000 0.018 0.000 0.827 390 D CB 0.155 40.966 40.800 0.019 0.000 0.966 390 D HN 0.373 nan 8.370 nan 0.000 0.456 391 E N 0.166 120.391 120.200 0.042 0.000 2.150 391 E HA -0.080 4.268 4.350 -0.003 0.000 0.193 391 E C 2.109 178.748 176.600 0.065 0.000 0.985 391 E CA 0.768 57.213 56.400 0.075 0.000 0.814 391 E CB -0.049 29.725 29.700 0.124 0.000 0.752 391 E HN 0.227 nan 8.360 nan 0.000 0.466 392 A N 1.316 124.168 122.820 0.054 0.000 1.933 392 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 392 A C 2.533 180.148 177.584 0.053 0.000 1.175 392 A CA 1.155 53.226 52.037 0.056 0.000 0.628 392 A CB -0.670 18.366 19.000 0.059 0.000 0.814 392 A HN 0.115 nan 8.150 nan 0.000 0.444 393 V N -0.234 119.703 119.914 0.039 0.000 2.343 393 V HA -0.248 3.870 4.120 -0.003 0.000 0.247 393 V C 3.027 179.156 176.094 0.059 0.000 1.051 393 V CA 1.979 64.306 62.300 0.045 0.000 1.036 393 V CB -1.222 30.593 31.823 -0.014 0.000 0.654 393 V HN 0.620 nan 8.190 nan 0.000 0.451 394 A N -0.820 121.977 122.820 -0.037 0.000 1.898 394 A HA -0.197 4.121 4.320 -0.003 0.000 0.216 394 A C 2.302 179.922 177.584 0.059 0.000 1.181 394 A CA 1.535 53.522 52.037 -0.082 0.000 0.620 394 A CB -0.495 18.436 19.000 -0.115 0.000 0.819 394 A HN 0.469 nan 8.150 nan 0.000 0.442 395 E N 0.256 120.497 120.200 0.067 0.000 2.097 395 E HA -0.222 4.126 4.350 -0.003 0.000 0.196 395 E C 2.186 178.818 176.600 0.053 0.000 1.000 395 E CA 1.349 57.792 56.400 0.072 0.000 0.804 395 E CB -0.334 29.411 29.700 0.074 0.000 0.740 395 E HN 0.505 nan 8.360 nan 0.000 0.454 396 A N 0.012 122.850 122.820 0.029 0.000 2.070 396 A HA -0.179 4.139 4.320 -0.003 0.000 0.220 396 A C 1.388 178.833 177.584 -0.231 0.000 1.159 396 A CA 1.634 53.609 52.037 -0.103 0.000 0.656 396 A CB -0.600 18.296 19.000 -0.173 0.000 0.800 396 A HN 0.290 nan 8.150 nan 0.000 0.453 397 H N -2.085 116.962 119.070 -0.039 0.000 2.622 397 H HA 0.265 4.819 4.556 -0.003 0.000 0.269 397 H C 1.384 176.806 175.328 0.158 0.000 0.977 397 H CA -0.081 55.979 56.048 0.021 0.000 1.179 397 H CB 0.222 29.872 29.762 -0.188 0.000 1.458 397 H HN 0.293 nan 8.280 nan 0.000 0.531 398 L N 0.334 121.661 121.223 0.173 0.000 2.046 398 L HA -0.026 4.312 4.340 -0.003 0.000 0.208 398 L C 2.539 179.469 176.870 0.100 0.000 1.077 398 L CA 1.851 56.770 54.840 0.132 0.000 0.747 398 L CB -1.072 41.038 42.059 0.086 0.000 0.896 398 L HN 0.433 nan 8.230 nan 0.000 0.432 399 G N -0.863 107.980 108.800 0.072 0.000 2.491 399 G HA2 -0.387 3.571 3.960 -0.003 0.000 0.218 399 G HA3 -0.387 3.571 3.960 -0.003 0.000 0.218 399 G C 1.748 176.682 174.900 0.056 0.000 1.180 399 G CA 1.135 46.264 45.100 0.048 0.000 0.774 399 G HN 0.310 nan 8.290 nan 0.000 0.562 400 K N 0.324 120.780 120.400 0.095 0.000 2.113 400 K HA 0.033 4.351 4.320 -0.003 0.000 0.208 400 K C 2.323 178.938 176.600 0.026 0.000 1.047 400 K CA 1.013 57.354 56.287 0.090 0.000 0.928 400 K CB -0.446 32.183 32.500 0.214 0.000 0.716 400 K HN 0.370 nan 8.250 nan 0.000 0.446 401 L N -0.281 120.964 121.223 0.037 0.000 2.554 401 L HA 0.090 4.428 4.340 -0.003 0.000 0.226 401 L C 0.412 177.273 176.870 -0.014 0.000 1.137 401 L CA 0.460 55.280 54.840 -0.034 0.000 0.863 401 L CB -0.512 41.538 42.059 -0.015 0.000 0.985 401 L HN 0.416 nan 8.230 nan 0.000 0.451 402 N N -0.970 117.736 118.700 0.010 0.000 2.776 402 N HA -0.162 4.577 4.740 -0.003 0.000 0.249 402 N C -0.280 175.236 175.510 0.009 0.000 1.111 402 N CA -0.060 52.994 53.050 0.006 0.000 0.711 402 N CB -0.624 37.859 38.487 -0.007 0.000 1.065 402 N HN -0.002 nan 8.380 nan 0.000 0.556 403 V N 1.093 121.020 119.914 0.023 0.000 2.614 403 V HA 0.135 4.253 4.120 -0.003 0.000 0.291 403 V C 0.618 176.724 176.094 0.020 0.000 1.049 403 V CA 0.300 62.614 62.300 0.023 0.000 1.038 403 V CB 1.495 33.343 31.823 0.041 0.000 0.980 403 V HN 0.044 nan 8.190 nan 0.000 0.481 404 K N 5.218 125.625 120.400 0.011 0.000 2.404 404 K HA 0.403 4.721 4.320 -0.003 0.000 0.257 404 K C -0.791 175.810 176.600 0.002 0.000 1.026 404 K CA -0.801 55.490 56.287 0.007 0.000 0.951 404 K CB 1.635 34.136 32.500 0.002 0.000 1.203 404 K HN 0.361 nan 8.250 nan 0.000 0.446 405 L N 1.859 123.084 121.223 0.004 0.000 2.452 405 L HA 0.157 4.495 4.340 -0.003 0.000 0.267 405 L C 0.147 177.003 176.870 -0.022 0.000 1.188 405 L CA 0.717 55.550 54.840 -0.011 0.000 0.821 405 L CB 1.046 43.103 42.059 -0.003 0.000 1.102 405 L HN 0.491 nan 8.230 nan 0.000 0.470 406 T N 2.930 117.455 114.554 -0.048 0.000 2.928 406 T HA 0.406 4.754 4.350 -0.003 0.000 0.284 406 T C -0.578 174.087 174.700 -0.058 0.000 1.008 406 T CA -0.515 61.556 62.100 -0.048 0.000 1.057 406 T CB 1.160 69.994 68.868 -0.055 0.000 1.018 406 T HN 0.359 nan 8.240 nan 0.000 0.493 407 K N 2.232 122.614 120.400 -0.029 0.000 2.358 407 K HA 0.496 4.814 4.320 -0.003 0.000 0.260 407 K C -0.883 175.715 176.600 -0.003 0.000 0.956 407 K CA -0.752 55.531 56.287 -0.007 0.000 0.834 407 K CB 0.556 33.067 32.500 0.018 0.000 1.102 407 K HN 0.229 nan 8.250 nan 0.000 0.431 408 L N 3.018 124.247 121.223 0.009 0.000 2.506 408 L HA 0.107 4.445 4.340 -0.003 0.000 0.281 408 L C 0.540 177.430 176.870 0.034 0.000 1.228 408 L CA 0.764 55.619 54.840 0.025 0.000 0.850 408 L CB 0.385 42.484 42.059 0.067 0.000 1.110 408 L HN 0.885 nan 8.230 nan 0.000 0.496 409 T N -0.718 113.852 114.554 0.026 0.000 2.874 409 T HA 0.194 4.542 4.350 -0.003 0.000 0.281 409 T C 0.987 175.708 174.700 0.036 0.000 0.994 409 T CA -0.719 61.395 62.100 0.023 0.000 1.015 409 T CB 0.979 69.852 68.868 0.010 0.000 1.028 409 T HN 0.532 nan 8.240 nan 0.000 0.523 410 E N 0.471 120.690 120.200 0.032 0.000 2.118 410 E HA -0.172 4.176 4.350 -0.003 0.000 0.195 410 E C 1.889 178.516 176.600 0.044 0.000 0.992 410 E CA 1.359 57.782 56.400 0.037 0.000 0.804 410 E CB -0.197 29.520 29.700 0.028 0.000 0.741 410 E HN 0.796 nan 8.360 nan 0.000 0.458 411 K N 0.191 120.613 120.400 0.036 0.000 2.026 411 K HA -0.172 4.146 4.320 -0.003 0.000 0.208 411 K C 2.285 178.928 176.600 0.072 0.000 1.048 411 K CA 1.473 57.785 56.287 0.042 0.000 0.929 411 K CB 0.015 32.522 32.500 0.013 0.000 0.713 411 K HN 0.080 nan 8.250 nan 0.000 0.439 412 Q N -0.247 119.587 119.800 0.056 0.000 2.016 412 Q HA -0.115 4.223 4.340 -0.003 0.000 0.200 412 Q C 2.122 178.203 176.000 0.135 0.000 0.978 412 Q CA 1.585 57.441 55.803 0.089 0.000 0.833 412 Q CB -0.199 28.566 28.738 0.044 0.000 0.895 412 Q HN 0.418 nan 8.270 nan 0.000 0.427 413 A N 0.785 123.664 122.820 0.098 0.000 1.948 413 A HA -0.274 4.045 4.320 -0.003 0.000 0.220 413 A C 2.039 179.676 177.584 0.089 0.000 1.177 413 A CA 1.505 53.601 52.037 0.099 0.000 0.636 413 A CB -0.459 18.593 19.000 0.085 0.000 0.815 413 A HN 0.302 nan 8.150 nan 0.000 0.449 414 Q N -1.983 117.873 119.800 0.092 0.000 2.049 414 Q HA -0.152 4.186 4.340 -0.003 0.000 0.198 414 Q C 2.009 178.068 176.000 0.098 0.000 0.971 414 Q CA 1.720 57.571 55.803 0.080 0.000 0.833 414 Q CB -0.496 28.288 28.738 0.076 0.000 0.896 414 Q HN 0.854 nan 8.270 nan 0.000 0.434 415 Y N 1.288 121.594 120.300 0.011 0.000 2.128 415 Y HA -0.192 4.356 4.550 -0.003 0.000 0.284 415 Y C 2.035 177.941 175.900 0.010 0.000 1.154 415 Y CA 1.451 59.556 58.100 0.009 0.000 1.149 415 Y CB -0.320 38.144 38.460 0.006 0.000 0.976 415 Y HN 0.009 nan 8.280 nan 0.000 0.505 416 L N -0.407 120.862 121.223 0.076 0.000 2.376 416 L HA 0.042 4.380 4.340 -0.003 0.000 0.219 416 L C 1.593 178.439 176.870 -0.040 0.000 1.133 416 L CA 0.847 55.681 54.840 -0.011 0.000 0.816 416 L CB -0.899 41.209 42.059 0.082 0.000 0.933 416 L HN 0.555 nan 8.230 nan 0.000 0.449 417 G N 1.369 110.160 108.800 -0.015 0.000 2.225 417 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.264 417 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.264 417 G C 0.021 174.921 174.900 -0.000 0.000 1.060 417 G CA 0.667 45.757 45.100 -0.017 0.000 0.833 417 G HN 0.421 nan 8.290 nan 0.000 0.498 418 M N -2.167 117.450 119.600 0.027 0.000 2.618 418 M HA 0.824 5.302 4.480 -0.003 0.000 0.281 418 M C -3.093 173.234 176.300 0.045 0.000 1.267 418 M CA -2.512 52.806 55.300 0.029 0.000 0.845 418 M CB 1.906 34.542 32.600 0.059 0.000 1.732 418 M HN -0.099 nan 8.290 nan 0.000 0.461 419 P HA 0.282 nan 4.420 nan 0.000 0.278 419 P C 0.761 178.112 177.300 0.085 0.000 1.238 419 P CA -0.594 62.514 63.100 0.013 0.000 0.794 419 P CB 0.634 32.304 31.700 -0.050 0.000 0.955 420 I N 0.750 121.382 120.570 0.103 0.000 2.248 420 I HA -0.265 3.903 4.170 -0.003 0.000 0.248 420 I C 1.011 177.292 176.117 0.274 0.000 1.107 420 I CA 1.926 63.330 61.300 0.174 0.000 1.373 420 I CB -0.846 37.217 38.000 0.105 0.000 1.055 420 I HN 0.424 nan 8.210 nan 0.000 0.418 421 N N 0.179 118.935 118.700 0.094 0.000 2.516 421 N HA 0.069 4.808 4.740 -0.003 0.000 0.197 421 N C 1.187 176.454 175.510 -0.406 0.000 1.064 421 N CA 0.472 53.522 53.050 -0.000 0.000 0.866 421 N CB -0.463 38.029 38.487 0.007 0.000 1.255 421 N HN 0.225 nan 8.380 nan 0.000 0.447 422 G N 3.125 111.746 108.800 -0.300 0.000 2.614 422 G HA2 -0.015 3.943 3.960 -0.003 0.000 0.229 422 G HA3 -0.015 3.943 3.960 -0.003 0.000 0.229 422 G C -2.296 172.201 174.900 -0.671 0.000 1.232 422 G CA -0.402 44.489 45.100 -0.348 0.000 0.857 422 G HN 0.055 nan 8.290 nan 0.000 0.560 423 P HA -0.077 nan 4.420 nan 0.000 0.261 423 P C -0.022 177.025 177.300 -0.421 0.000 1.165 423 P CA 0.457 63.306 63.100 -0.418 0.000 0.759 423 P CB 0.167 31.765 31.700 -0.169 0.000 0.772 424 F N 1.683 121.616 119.950 -0.029 0.000 2.765 424 F HA 0.168 4.694 4.527 -0.003 0.000 0.302 424 F C 1.346 177.037 175.800 -0.181 0.000 1.111 424 F CA 0.707 58.660 58.000 -0.078 0.000 1.359 424 F CB 0.004 38.970 39.000 -0.057 0.000 1.097 424 F HN 0.057 nan 8.300 nan 0.000 0.577 425 K N 0.738 121.098 120.400 -0.066 0.000 2.502 425 K HA 0.368 4.686 4.320 -0.003 0.000 0.257 425 K C -2.885 173.605 176.600 -0.182 0.000 0.938 425 K CA -1.814 54.313 56.287 -0.266 0.000 0.819 425 K CB 2.060 34.230 32.500 -0.550 0.000 1.333 425 K HN -0.273 nan 8.250 nan 0.000 0.434 426 P HA 0.068 nan 4.420 nan 0.000 0.270 426 P C -0.008 177.153 177.300 -0.232 0.000 1.223 426 P CA -0.075 62.862 63.100 -0.272 0.000 0.785 426 P CB 0.670 32.055 31.700 -0.526 0.000 0.923 427 D N -0.193 120.140 120.400 -0.111 0.000 2.221 427 D HA -0.166 4.472 4.640 -0.003 0.000 0.204 427 D C 1.590 177.892 176.300 0.002 0.000 0.982 427 D CA 1.390 55.381 54.000 -0.015 0.000 0.857 427 D CB -0.372 40.455 40.800 0.045 0.000 0.934 427 D HN 0.633 nan 8.370 nan 0.000 0.475 428 H N -1.565 117.540 119.070 0.059 0.000 2.539 428 H HA -0.039 4.515 4.556 -0.003 0.000 0.267 428 H C 0.270 175.626 175.328 0.047 0.000 0.982 428 H CA -0.354 55.717 56.048 0.039 0.000 1.146 428 H CB -0.778 28.999 29.762 0.024 0.000 1.382 428 H HN 0.066 nan 8.280 nan 0.000 0.577 429 Y N 3.206 123.332 120.300 -0.290 0.000 2.620 429 Y HA 0.002 4.550 4.550 -0.003 0.000 0.330 429 Y C 1.140 176.972 175.900 -0.113 0.000 1.186 429 Y CA 0.177 58.116 58.100 -0.268 0.000 1.467 429 Y CB 0.516 38.691 38.460 -0.475 0.000 1.262 429 Y HN 0.052 nan 8.280 nan 0.000 0.550 430 R N 3.729 123.875 120.500 -0.591 0.000 2.334 430 R HA 0.093 4.431 4.340 -0.003 0.000 0.212 430 R C -0.710 175.499 176.300 -0.152 0.000 0.897 430 R CA -0.142 55.813 56.100 -0.241 0.000 1.056 430 R CB 0.016 30.201 30.300 -0.191 0.000 1.046 430 R HN 0.799 nan 8.270 nan 0.000 0.513 431 Y N 0.000 119.872 120.300 -0.713 0.000 2.660 431 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 431 Y CA 0.000 57.961 58.100 -0.232 0.000 1.940 431 Y CB 0.000 38.496 38.460 0.060 0.000 1.050 431 Y HN 0.000 nan 8.280 nan 0.000 0.758