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 3pur_1_A DATA FIRST_RESID 192 DATA SEQUENCE PKESDRCGGC GKFTXXXXXX XXXXXXXXXX XXXLMSKKKS HHHKKNDFQW DATA SEQUENCE IGCDSCQTWY HFLCSGLEQF EYYLYEKFFC PKCVPHTGHS IRYKVVAPHR DATA SEQUENCE YRWYSPNEKH LGIEVGSKTW IEDFITRENT VPSPTDDEVC IVEDGYEFRR DATA SEQUENCE EFEKLGGADN WGKVFMVKDM DGLNMTMPKP GFDLEDVVKI MGSDYEVDTI DATA SEQUENCE DVYNQSTYSM KLDTFRKLFR DTKNRPLLYN FLSLEFSDNN EMKEIAKPPR DATA SEQUENCE FVQEISMVNR LWPDVXXXXX XXXXXXXXYL PEDQRPKVEQ FCLAGMAGSY DATA SEQUENCE TDFHVDFGGS SVYYHILKGE KIFYIAAPTE QNFAAYQAHE TSPDTTTWFG DATA SEQUENCE DIANGAVKRV VIKEGQTLLI PAGWIHAVLT PVDSLVFGGN FLHLGNLEMQ DATA SEQUENCE MRVYHLENAI RKEIRSEEKF YFPNFELLHW MYMRNVLLEK ITEANQEGSD DATA SEQUENCE MREQEKNIWT ASQIMKAEME RWMDRELRLG PEKNAILPTD DKNKIMISVR DATA SEQUENCE KQIEIQTKIQ NAKNK 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 192 P HA 0.000 nan 4.420 nan 0.000 0.216 192 P C 0.000 177.077 177.300 -0.372 0.000 1.155 192 P CA 0.000 63.061 63.100 -0.065 0.000 0.800 192 P CB 0.000 31.760 31.700 0.100 0.000 0.726 193 K N 0.645 120.502 120.400 -0.905 0.000 2.238 193 K HA 0.562 4.832 4.320 -0.083 0.000 0.239 193 K C -0.361 175.750 176.600 -0.814 0.000 0.987 193 K CA -0.249 55.245 56.287 -1.322 0.000 0.857 193 K CB 2.524 33.345 32.500 -2.798 0.000 1.154 193 K HN 0.281 nan 8.250 nan 0.000 0.439 194 E N 0.357 120.166 120.200 -0.652 0.000 2.700 194 E HA 0.214 4.515 4.350 -0.083 0.000 0.253 194 E C -0.369 175.991 176.600 -0.400 0.000 1.175 194 E CA -0.994 55.167 56.400 -0.398 0.000 1.010 194 E CB 0.463 30.025 29.700 -0.230 0.000 1.284 194 E HN 0.551 nan 8.360 nan 0.000 0.557 195 S N 1.972 117.529 115.700 -0.238 0.000 4.117 195 S HA 0.036 4.456 4.470 -0.083 0.000 0.191 195 S C -0.613 173.971 174.600 -0.028 0.000 1.308 195 S CA -0.007 58.099 58.200 -0.157 0.000 0.906 195 S CB -1.031 62.089 63.200 -0.134 0.000 1.565 195 S HN 0.351 nan 8.310 nan 0.000 0.439 196 D N 0.304 120.681 120.400 -0.038 0.000 2.592 196 D HA 0.483 5.073 4.640 -0.083 0.000 0.263 196 D C -0.148 176.139 176.300 -0.023 0.000 1.132 196 D CA -1.213 52.871 54.000 0.140 0.000 0.996 196 D CB 0.790 41.601 40.800 0.020 0.000 1.442 196 D HN 0.348 nan 8.370 nan 0.000 0.486 197 R N -1.172 119.223 120.500 -0.176 0.000 2.668 197 R HA 0.650 4.941 4.340 -0.083 0.000 0.279 197 R C -0.367 175.899 176.300 -0.056 0.000 0.976 197 R CA -0.997 54.856 56.100 -0.412 0.000 0.978 197 R CB 1.186 30.744 30.300 -1.236 0.000 1.133 197 R HN 0.521 nan 8.270 nan 0.000 0.484 198 C N 3.188 122.532 119.300 0.074 0.000 2.627 198 C HA 0.358 4.768 4.460 -0.083 0.000 0.404 198 C C 1.862 176.725 174.990 -0.212 0.000 1.340 198 C CA 0.216 59.180 59.018 -0.091 0.000 1.758 198 C CB -0.430 27.029 27.740 -0.468 0.000 2.501 198 C HN 1.021 nan 8.230 nan 0.000 0.588 199 G N 4.311 112.835 108.800 -0.459 0.000 2.509 199 G HA2 0.091 4.001 3.960 -0.083 0.000 0.218 199 G HA3 0.091 4.001 3.960 -0.083 0.000 0.218 199 G C 1.281 176.167 174.900 -0.023 0.000 1.124 199 G CA 0.939 45.814 45.100 -0.376 0.000 0.776 199 G HN 1.042 nan 8.290 nan 0.000 0.547 200 G N 0.322 109.184 108.800 0.104 0.000 2.508 200 G HA2 -0.130 3.781 3.960 -0.083 0.000 0.212 200 G HA3 -0.130 3.781 3.960 -0.083 0.000 0.212 200 G C 1.891 176.852 174.900 0.102 0.000 1.206 200 G CA 1.364 46.587 45.100 0.204 0.000 0.822 200 G HN 0.724 nan 8.290 nan 0.000 0.550 201 C N -0.035 119.318 119.300 0.089 0.000 2.697 201 C HA 0.561 4.971 4.460 -0.083 0.000 0.267 201 C C 2.185 177.203 174.990 0.046 0.000 1.278 201 C CA 0.081 59.151 59.018 0.086 0.000 1.708 201 C CB -0.567 27.255 27.740 0.137 0.000 1.860 201 C HN 1.293 nan 8.230 nan 0.000 0.589 202 G N 1.202 109.996 108.800 -0.011 0.000 2.166 202 G HA2 -0.262 3.648 3.960 -0.083 0.000 0.260 202 G HA3 -0.262 3.648 3.960 -0.083 0.000 0.260 202 G C -0.018 174.794 174.900 -0.147 0.000 0.986 202 G CA 0.765 45.815 45.100 -0.084 0.000 0.683 202 G HN 0.745 nan 8.290 nan 0.000 0.527 203 K N -0.809 119.566 120.400 -0.042 0.000 2.095 203 K HA 0.679 4.950 4.320 -0.083 0.000 0.252 203 K C 0.213 176.814 176.600 0.001 0.000 0.977 203 K CA -0.860 55.442 56.287 0.025 0.000 0.900 203 K CB 0.825 33.444 32.500 0.197 0.000 1.060 203 K HN 0.050 nan 8.250 nan 0.000 0.449 204 F N 0.189 120.250 119.950 0.185 0.000 2.251 204 F HA 0.161 4.639 4.527 -0.083 0.000 0.302 204 F C 1.470 177.362 175.800 0.153 0.000 1.143 204 F CA -0.580 57.487 58.000 0.112 0.000 1.104 204 F CB 0.081 39.086 39.000 0.008 0.000 1.516 204 F HN 0.434 nan 8.300 nan 0.000 0.511 226 M N -0.127 119.453 119.600 -0.034 0.000 2.421 226 M HA 0.222 4.653 4.480 -0.083 0.000 0.258 226 M C 0.950 177.212 176.300 -0.063 0.000 1.122 226 M CA 0.471 55.730 55.300 -0.068 0.000 1.078 226 M CB 0.320 32.854 32.600 -0.110 0.000 1.380 226 M HN 0.611 nan 8.290 nan 0.000 0.499 227 S N -0.635 115.025 115.700 -0.065 0.000 2.740 227 S HA 0.517 4.937 4.470 -0.083 0.000 0.300 227 S C -0.345 173.943 174.600 -0.521 0.000 1.147 227 S CA -0.976 57.129 58.200 -0.159 0.000 0.871 227 S CB 2.329 65.439 63.200 -0.149 0.000 1.173 227 S HN 0.123 nan 8.310 nan 0.000 0.510 228 K N 1.069 120.987 120.400 -0.803 0.000 2.382 228 K HA 0.184 4.454 4.320 -0.083 0.000 0.286 228 K C -0.701 175.460 176.600 -0.732 0.000 1.062 228 K CA 0.245 55.727 56.287 -1.341 0.000 1.000 228 K CB 0.012 32.069 32.500 -0.739 0.000 0.954 228 K HN 0.552 nan 8.250 nan 0.000 0.470 229 K N 4.383 124.379 120.400 -0.673 0.000 2.535 229 K HA 0.190 4.461 4.320 -0.083 0.000 0.250 229 K C -0.500 176.004 176.600 -0.160 0.000 0.948 229 K CA -0.519 55.549 56.287 -0.365 0.000 0.796 229 K CB 1.137 33.375 32.500 -0.435 0.000 1.216 229 K HN 0.437 nan 8.250 nan 0.000 0.432 230 K N 0.401 120.717 120.400 -0.141 0.000 2.502 230 K HA 0.012 4.283 4.320 -0.083 0.000 0.211 230 K C 1.395 177.819 176.600 -0.294 0.000 1.259 230 K CA 0.433 56.624 56.287 -0.160 0.000 0.983 230 K CB 0.833 33.268 32.500 -0.108 0.000 1.054 230 K HN 0.620 nan 8.250 nan 0.000 0.572 231 S N 1.351 116.943 115.700 -0.179 0.000 2.453 231 S HA -0.135 4.285 4.470 -0.083 0.000 0.231 231 S C 1.861 176.356 174.600 -0.174 0.000 1.005 231 S CA 0.797 58.891 58.200 -0.178 0.000 0.949 231 S CB -0.520 62.648 63.200 -0.053 0.000 0.774 231 S HN 0.406 nan 8.310 nan 0.000 0.510 232 H N 0.275 119.129 119.070 -0.360 0.000 2.559 232 H HA 0.071 4.576 4.556 -0.083 0.000 0.273 232 H C 1.357 176.564 175.328 -0.202 0.000 1.000 232 H CA 1.158 57.054 56.048 -0.253 0.000 1.195 232 H CB -0.828 28.793 29.762 -0.235 0.000 1.368 232 H HN 0.506 nan 8.280 nan 0.000 0.592 233 H N 1.726 120.491 119.070 -0.509 0.000 2.317 233 H HA -0.061 4.445 4.556 -0.084 0.000 0.304 233 H C 1.207 176.431 175.328 -0.173 0.000 1.067 233 H CA 1.505 57.293 56.048 -0.433 0.000 1.352 233 H CB -0.376 29.107 29.762 -0.465 0.000 1.398 233 H HN 0.825 nan 8.280 nan 0.000 0.510 234 H N 0.108 119.207 119.070 0.049 0.000 2.655 234 H HA 0.302 4.809 4.556 -0.082 0.000 0.309 234 H C 0.453 175.825 175.328 0.074 0.000 1.180 234 H CA -0.258 55.825 56.048 0.058 0.000 1.087 234 H CB -0.043 29.751 29.762 0.054 0.000 1.494 234 H HN 0.100 nan 8.280 nan 0.000 0.515 235 K N 1.165 121.691 120.400 0.210 0.000 2.611 235 K HA -0.022 4.249 4.320 -0.083 0.000 0.193 235 K C 0.778 177.480 176.600 0.170 0.000 1.026 235 K CA 0.283 56.672 56.287 0.170 0.000 1.063 235 K CB 0.208 32.781 32.500 0.123 0.000 0.839 235 K HN 0.419 nan 8.250 nan 0.000 0.505 236 K N -0.107 120.406 120.400 0.188 0.000 2.444 236 K HA 0.064 4.335 4.320 -0.083 0.000 0.193 236 K C 1.163 177.862 176.600 0.166 0.000 1.024 236 K CA 0.150 56.551 56.287 0.190 0.000 1.077 236 K CB 0.257 32.854 32.500 0.161 0.000 0.833 236 K HN 0.096 nan 8.250 nan 0.000 0.517 237 N N 0.984 119.760 118.700 0.125 0.000 2.405 237 N HA -0.059 4.632 4.740 -0.083 0.000 0.175 237 N C 0.488 175.974 175.510 -0.040 0.000 1.051 237 N CA 0.596 53.667 53.050 0.035 0.000 0.899 237 N CB 0.350 38.808 38.487 -0.047 0.000 1.000 237 N HN 0.126 nan 8.380 nan 0.000 0.451 238 D N 0.148 120.527 120.400 -0.035 0.000 2.158 238 D HA -0.134 4.456 4.640 -0.083 0.000 0.197 238 D C 0.437 176.410 176.300 -0.545 0.000 0.995 238 D CA 1.250 55.056 54.000 -0.322 0.000 0.846 238 D CB -0.097 40.394 40.800 -0.515 0.000 0.941 238 D HN 0.258 nan 8.370 nan 0.000 0.456 239 F N 0.363 120.328 119.950 0.026 0.000 2.772 239 F HA 0.310 4.787 4.527 -0.083 0.000 0.302 239 F C 0.896 176.800 175.800 0.172 0.000 1.136 239 F CA -0.417 57.568 58.000 -0.025 0.000 1.322 239 F CB -0.094 38.849 39.000 -0.095 0.000 0.967 239 F HN -0.271 nan 8.300 nan 0.000 0.513 240 Q N -0.785 119.212 119.800 0.328 0.000 2.237 240 Q HA 0.301 4.592 4.340 -0.083 0.000 0.219 240 Q C -1.110 175.049 176.000 0.264 0.000 0.999 240 Q CA -0.558 55.511 55.803 0.442 0.000 0.959 240 Q CB 1.191 30.193 28.738 0.440 0.000 1.173 240 Q HN 0.214 nan 8.270 nan 0.000 0.527 241 W N 0.852 122.177 121.300 0.042 0.000 2.606 241 W HA 0.552 5.162 4.660 -0.082 0.000 0.332 241 W C -0.766 175.595 176.519 -0.263 0.000 1.052 241 W CA -0.443 56.833 57.345 -0.115 0.000 1.223 241 W CB 0.899 30.336 29.460 -0.038 0.000 1.383 241 W HN 0.367 nan 8.180 nan 0.000 0.524 242 I N 1.997 122.414 120.570 -0.256 0.000 2.545 242 I HA 0.801 4.921 4.170 -0.083 0.000 0.292 242 I C -0.111 175.905 176.117 -0.168 0.000 1.040 242 I CA -0.854 60.198 61.300 -0.413 0.000 1.068 242 I CB 1.574 38.889 38.000 -1.141 0.000 1.251 242 I HN 0.416 nan 8.210 nan 0.000 0.424 243 G N 5.637 114.130 108.800 -0.511 0.000 2.379 243 G HA2 0.449 4.359 3.960 -0.083 0.000 0.327 243 G HA3 0.449 4.359 3.960 -0.083 0.000 0.327 243 G C -0.866 173.909 174.900 -0.208 0.000 1.145 243 G CA -0.545 44.053 45.100 -0.836 0.000 0.905 243 G HN 0.826 nan 8.290 nan 0.000 0.466 244 C N 2.206 121.507 119.300 0.003 0.000 2.632 244 C HA 0.202 4.612 4.460 -0.083 0.000 0.415 244 C C 1.610 176.537 174.990 -0.105 0.000 1.332 244 C CA -0.135 58.908 59.018 0.042 0.000 1.874 244 C CB -0.155 27.634 27.740 0.082 0.000 2.596 244 C HN 0.917 nan 8.230 nan 0.000 0.590 245 D N 2.074 122.384 120.400 -0.150 0.000 2.312 245 D HA -0.047 4.544 4.640 -0.083 0.000 0.211 245 D C 1.992 178.328 176.300 0.060 0.000 0.964 245 D CA 1.431 55.362 54.000 -0.114 0.000 0.877 245 D CB 0.460 41.089 40.800 -0.285 0.000 0.924 245 D HN 0.647 nan 8.370 nan 0.000 0.515 246 S N -1.372 114.416 115.700 0.147 0.000 2.346 246 S HA -0.061 4.359 4.470 -0.083 0.000 0.204 246 S C 2.097 176.734 174.600 0.062 0.000 1.008 246 S CA 0.668 58.947 58.200 0.131 0.000 0.925 246 S CB -0.482 62.778 63.200 0.100 0.000 0.903 246 S HN 0.589 nan 8.310 nan 0.000 0.537 247 C N 2.206 121.540 119.300 0.056 0.000 2.576 247 C HA 0.372 4.782 4.460 -0.083 0.000 0.267 247 C C 0.888 175.884 174.990 0.010 0.000 1.364 247 C CA -0.034 59.011 59.018 0.045 0.000 1.723 247 C CB -1.325 26.454 27.740 0.066 0.000 1.778 247 C HN 0.642 nan 8.230 nan 0.000 0.572 248 Q N 1.164 120.947 119.800 -0.029 0.000 2.468 248 Q HA -0.206 4.084 4.340 -0.083 0.000 0.256 248 Q C 0.460 176.380 176.000 -0.134 0.000 0.984 248 Q CA 1.823 57.562 55.803 -0.106 0.000 1.110 248 Q CB -2.548 26.161 28.738 -0.049 0.000 1.527 248 Q HN 1.011 nan 8.270 nan 0.000 0.535 249 T N -2.989 111.516 114.554 -0.081 0.000 2.909 249 T HA 0.456 4.757 4.350 -0.083 0.000 0.289 249 T C -0.054 174.538 174.700 -0.180 0.000 1.005 249 T CA -0.541 61.497 62.100 -0.103 0.000 1.084 249 T CB 0.959 69.744 68.868 -0.138 0.000 0.975 249 T HN 0.257 nan 8.240 nan 0.000 0.509 250 W N 1.779 123.000 121.300 -0.131 0.000 2.449 250 W HA 0.621 5.231 4.660 -0.083 0.000 0.331 250 W C -0.918 175.474 176.519 -0.212 0.000 1.119 250 W CA -0.598 56.755 57.345 0.013 0.000 1.240 250 W CB 1.103 30.665 29.460 0.171 0.000 1.251 250 W HN 0.644 nan 8.180 nan 0.000 0.576 251 Y N 0.164 120.584 120.300 0.200 0.000 2.504 251 Y HA 0.238 4.739 4.550 -0.083 0.000 0.344 251 Y C -0.120 175.398 175.900 -0.636 0.000 1.023 251 Y CA -1.393 56.574 58.100 -0.221 0.000 1.020 251 Y CB 1.317 39.678 38.460 -0.163 0.000 1.282 251 Y HN 0.326 nan 8.280 nan 0.000 0.454 252 H N 2.401 121.008 119.070 -0.771 0.000 3.001 252 H HA -0.006 4.501 4.556 -0.083 0.000 0.334 252 H C 0.449 175.475 175.328 -0.504 0.000 1.034 252 H CA 0.426 55.979 56.048 -0.825 0.000 1.420 252 H CB 0.621 30.028 29.762 -0.592 0.000 1.405 252 H HN 0.750 nan 8.280 nan 0.000 0.593 253 F N 1.541 121.234 119.950 -0.427 0.000 2.063 253 F HA -0.333 4.145 4.527 -0.082 0.000 0.298 253 F C 2.446 177.965 175.800 -0.469 0.000 1.109 253 F CA 1.314 58.917 58.000 -0.662 0.000 1.212 253 F CB -0.240 37.999 39.000 -1.269 0.000 0.973 253 F HN 0.544 nan 8.300 nan 0.000 0.480 254 L N -0.629 120.465 121.223 -0.215 0.000 2.089 254 L HA -0.314 3.977 4.340 -0.083 0.000 0.213 254 L C 1.829 178.668 176.870 -0.052 0.000 1.079 254 L CA 1.482 56.244 54.840 -0.131 0.000 0.758 254 L CB -0.401 41.422 42.059 -0.394 0.000 0.891 254 L HN 0.337 nan 8.230 nan 0.000 0.433 255 C N -1.067 118.206 119.300 -0.046 0.000 2.697 255 C HA 0.076 4.486 4.460 -0.083 0.000 0.267 255 C C 2.753 177.749 174.990 0.010 0.000 1.278 255 C CA 0.433 59.471 59.018 0.033 0.000 1.708 255 C CB -1.022 26.784 27.740 0.110 0.000 1.860 255 C HN 0.716 nan 8.230 nan 0.000 0.589 256 S N 0.256 115.900 115.700 -0.093 0.000 2.527 256 S HA 0.272 4.692 4.470 -0.083 0.000 0.222 256 S C 1.679 176.205 174.600 -0.124 0.000 0.985 256 S CA 1.237 59.285 58.200 -0.253 0.000 0.921 256 S CB -0.289 62.663 63.200 -0.413 0.000 0.772 256 S HN 0.959 nan 8.310 nan 0.000 0.529 257 G N 0.332 109.115 108.800 -0.029 0.000 2.241 257 G HA2 -0.203 3.708 3.960 -0.083 0.000 0.244 257 G HA3 -0.203 3.708 3.960 -0.083 0.000 0.244 257 G C -0.115 174.821 174.900 0.060 0.000 0.998 257 G CA 0.094 45.204 45.100 0.016 0.000 0.621 257 G HN 0.448 nan 8.290 nan 0.000 0.519 258 L N 1.806 123.086 121.223 0.095 0.000 2.461 258 L HA 0.450 4.741 4.340 -0.083 0.000 0.272 258 L C 0.924 177.858 176.870 0.106 0.000 1.197 258 L CA 0.097 55.016 54.840 0.131 0.000 0.836 258 L CB 0.548 42.751 42.059 0.240 0.000 1.105 258 L HN 0.384 nan 8.230 nan 0.000 0.477 259 E N 1.309 121.449 120.200 -0.099 0.000 2.283 259 E HA 0.099 4.400 4.350 -0.083 0.000 0.267 259 E C 0.399 176.670 176.600 -0.548 0.000 1.045 259 E CA -0.477 55.813 56.400 -0.183 0.000 0.884 259 E CB 0.912 30.581 29.700 -0.052 0.000 1.106 259 E HN 0.515 nan 8.360 nan 0.000 0.408 260 Q N 1.640 121.065 119.800 -0.626 0.000 2.133 260 Q HA -0.255 4.036 4.340 -0.083 0.000 0.208 260 Q C 1.740 177.243 176.000 -0.827 0.000 0.991 260 Q CA 2.239 57.361 55.803 -1.134 0.000 0.867 260 Q CB -0.252 28.226 28.738 -0.434 0.000 0.911 260 Q HN 0.725 nan 8.270 nan 0.000 0.417 261 F N -0.271 119.421 119.950 -0.430 0.000 2.451 261 F HA 0.042 4.519 4.527 -0.082 0.000 0.299 261 F C 1.062 176.606 175.800 -0.427 0.000 1.101 261 F CA 0.932 58.676 58.000 -0.427 0.000 1.436 261 F CB -0.114 38.827 39.000 -0.097 0.000 1.074 261 F HN 0.064 nan 8.300 nan 0.000 0.553 262 E N -0.949 118.610 120.200 -1.070 0.000 2.472 262 E HA -0.052 4.248 4.350 -0.083 0.000 0.196 262 E C 1.313 177.676 176.600 -0.394 0.000 1.033 262 E CA -0.063 55.854 56.400 -0.805 0.000 0.886 262 E CB -0.324 28.970 29.700 -0.677 0.000 0.944 262 E HN 0.331 nan 8.360 nan 0.000 0.492 263 Y N 0.484 120.503 120.300 -0.468 0.000 2.139 263 Y HA -0.286 4.215 4.550 -0.082 0.000 0.282 263 Y C 2.167 177.857 175.900 -0.350 0.000 1.179 263 Y CA 1.165 58.970 58.100 -0.492 0.000 1.161 263 Y CB -1.091 36.865 38.460 -0.840 0.000 0.970 263 Y HN 0.345 nan 8.280 nan 0.000 0.511 264 Y N -1.930 118.189 120.300 -0.301 0.000 2.466 264 Y HA 0.297 4.797 4.550 -0.083 0.000 0.272 264 Y C 1.549 177.297 175.900 -0.254 0.000 1.169 264 Y CA 0.009 57.927 58.100 -0.303 0.000 1.285 264 Y CB -0.781 37.440 38.460 -0.400 0.000 1.078 264 Y HN -0.034 nan 8.280 nan 0.000 0.523 265 L N -0.357 120.379 121.223 -0.810 0.000 2.131 265 L HA -0.041 4.249 4.340 -0.083 0.000 0.206 265 L C -0.088 176.551 176.870 -0.385 0.000 1.087 265 L CA 0.566 54.915 54.840 -0.818 0.000 0.767 265 L CB -0.324 41.078 42.059 -1.094 0.000 0.917 265 L HN 0.149 nan 8.230 nan 0.000 0.441 266 Y N -0.329 119.962 120.300 -0.014 0.000 2.335 266 Y HA 0.133 4.634 4.550 -0.082 0.000 0.339 266 Y C 1.160 176.822 175.900 -0.397 0.000 0.987 266 Y CA -0.905 57.117 58.100 -0.129 0.000 1.140 266 Y CB 0.951 39.391 38.460 -0.033 0.000 1.173 266 Y HN -0.050 nan 8.280 nan 0.000 0.486 267 E N 2.352 122.133 120.200 -0.698 0.000 2.076 267 E HA -0.030 4.271 4.350 -0.083 0.000 0.190 267 E C -0.085 176.298 176.600 -0.361 0.000 0.979 267 E CA 0.745 56.578 56.400 -0.945 0.000 0.807 267 E CB 0.320 29.388 29.700 -1.053 0.000 0.761 267 E HN 0.457 nan 8.360 nan 0.000 0.454 268 K N 0.713 120.935 120.400 -0.296 0.000 2.367 268 K HA 0.170 4.441 4.320 -0.083 0.000 0.263 268 K C -1.428 174.867 176.600 -0.508 0.000 1.000 268 K CA -0.536 55.513 56.287 -0.397 0.000 0.891 268 K CB 0.917 33.136 32.500 -0.469 0.000 1.117 268 K HN 0.007 nan 8.250 nan 0.000 0.443 269 F N 4.528 124.139 119.950 -0.566 0.000 2.410 269 F HA 0.404 4.882 4.527 -0.083 0.000 0.349 269 F C -1.112 174.305 175.800 -0.638 0.000 1.117 269 F CA -0.636 57.055 58.000 -0.515 0.000 1.104 269 F CB 0.475 39.316 39.000 -0.265 0.000 1.122 269 F HN 0.341 nan 8.300 nan 0.000 0.483 270 F N 6.391 125.743 119.950 -0.996 0.000 2.411 270 F HA 0.343 4.821 4.527 -0.083 0.000 0.352 270 F C 0.638 175.607 175.800 -1.386 0.000 1.123 270 F CA -1.085 56.348 58.000 -0.944 0.000 1.044 270 F CB 0.722 39.380 39.000 -0.569 0.000 1.135 270 F HN 0.691 nan 8.300 nan 0.000 0.461 271 C N 2.868 121.601 119.300 -0.944 0.000 2.705 271 C HA 0.225 4.636 4.460 -0.083 0.000 0.365 271 C C -1.259 173.504 174.990 -0.379 0.000 1.353 271 C CA -1.153 57.441 59.018 -0.707 0.000 2.339 271 C CB 0.565 28.133 27.740 -0.286 0.000 2.576 271 C HN 0.671 nan 8.230 nan 0.000 0.716 272 P HA -0.046 nan 4.420 nan 0.000 0.225 272 P C 1.144 178.372 177.300 -0.120 0.000 1.148 272 P CA 1.625 64.635 63.100 -0.149 0.000 0.779 272 P CB -0.107 31.538 31.700 -0.091 0.000 0.780 273 K N -1.912 118.432 120.400 -0.094 0.000 2.361 273 K HA 0.067 4.338 4.320 -0.083 0.000 0.196 273 K C 1.245 177.798 176.600 -0.079 0.000 1.039 273 K CA 0.641 56.909 56.287 -0.031 0.000 1.001 273 K CB -0.066 32.466 32.500 0.053 0.000 0.795 273 K HN 0.199 nan 8.250 nan 0.000 0.495 274 C N -0.305 118.851 119.300 -0.240 0.000 2.935 274 C HA 0.103 4.514 4.460 -0.083 0.000 0.308 274 C C 2.361 176.857 174.990 -0.824 0.000 1.263 274 C CA -0.331 58.323 59.018 -0.606 0.000 1.738 274 C CB -0.098 27.406 27.740 -0.394 0.000 2.237 274 C HN 0.134 nan 8.230 nan 0.000 0.600 275 V N 2.771 122.389 119.914 -0.494 0.000 2.317 275 V HA -0.202 3.868 4.120 -0.083 0.000 0.251 275 V C -0.173 175.639 176.094 -0.469 0.000 1.065 275 V CA 2.486 64.501 62.300 -0.475 0.000 1.049 275 V CB -1.772 29.849 31.823 -0.336 0.000 0.651 275 V HN 0.362 nan 8.190 nan 0.000 0.450 276 P HA -0.179 nan 4.420 nan 0.000 0.216 276 P C 1.302 178.498 177.300 -0.174 0.000 1.150 276 P CA 1.984 64.966 63.100 -0.196 0.000 0.843 276 P CB -0.201 31.463 31.700 -0.061 0.000 0.787 277 H N -3.702 115.236 119.070 -0.221 0.000 2.740 277 H HA 0.259 4.766 4.556 -0.082 0.000 0.265 277 H C 1.206 176.349 175.328 -0.307 0.000 0.978 277 H CA 1.271 57.187 56.048 -0.220 0.000 1.198 277 H CB -0.672 28.987 29.762 -0.172 0.000 1.467 277 H HN 0.126 nan 8.280 nan 0.000 0.511 278 T N -2.432 111.727 114.554 -0.659 0.000 3.037 278 T HA 0.396 4.696 4.350 -0.083 0.000 0.252 278 T C 1.270 175.569 174.700 -0.669 0.000 1.073 278 T CA 0.509 62.116 62.100 -0.822 0.000 1.091 278 T CB 0.199 68.099 68.868 -1.613 0.000 0.935 278 T HN 0.696 nan 8.240 nan 0.000 0.488 279 G N 1.423 109.901 108.800 -0.537 0.000 2.725 279 G HA2 -0.126 3.784 3.960 -0.083 0.000 0.220 279 G HA3 -0.126 3.784 3.960 -0.083 0.000 0.220 279 G C -0.766 173.892 174.900 -0.404 0.000 1.357 279 G CA -0.528 44.309 45.100 -0.438 0.000 0.866 279 G HN 0.670 nan 8.290 nan 0.000 0.548 280 H N 0.192 119.213 119.070 -0.082 0.000 2.607 280 H HA 0.462 4.969 4.556 -0.082 0.000 0.367 280 H C 1.322 176.677 175.328 0.045 0.000 1.181 280 H CA 0.419 56.433 56.048 -0.057 0.000 1.402 280 H CB 0.724 30.444 29.762 -0.071 0.000 1.474 280 H HN 0.616 nan 8.280 nan 0.000 0.596 281 S N 1.026 116.708 115.700 -0.031 0.000 2.559 281 S HA -0.011 4.410 4.470 -0.083 0.000 0.282 281 S C 0.503 175.006 174.600 -0.161 0.000 1.336 281 S CA -0.211 57.790 58.200 -0.332 0.000 1.037 281 S CB 0.082 62.706 63.200 -0.959 0.000 0.853 281 S HN 0.265 nan 8.310 nan 0.000 0.523 282 I N 2.733 123.233 120.570 -0.116 0.000 2.321 282 I HA 0.265 4.385 4.170 -0.083 0.000 0.291 282 I C 0.712 176.919 176.117 0.151 0.000 0.998 282 I CA -0.237 61.092 61.300 0.048 0.000 1.227 282 I CB 0.973 38.981 38.000 0.014 0.000 1.368 282 I HN 0.542 nan 8.210 nan 0.000 0.466 283 R N 4.676 125.336 120.500 0.266 0.000 2.582 283 R HA 0.341 4.632 4.340 -0.083 0.000 0.271 283 R C -0.792 175.617 176.300 0.181 0.000 1.078 283 R CA -0.727 55.528 56.100 0.260 0.000 1.127 283 R CB 0.112 30.577 30.300 0.275 0.000 1.038 283 R HN 0.289 nan 8.270 nan 0.000 0.500 284 Y N 1.038 121.472 120.300 0.224 0.000 2.652 284 Y HA -0.067 4.434 4.550 -0.082 0.000 0.344 284 Y C 0.753 176.868 175.900 0.358 0.000 1.254 284 Y CA 0.547 58.793 58.100 0.244 0.000 1.480 284 Y CB 0.243 38.809 38.460 0.176 0.000 1.345 284 Y HN 0.308 nan 8.280 nan 0.000 0.617 285 K N 1.049 121.718 120.400 0.448 0.000 2.326 285 K HA 0.192 4.463 4.320 -0.083 0.000 0.275 285 K C -0.946 175.945 176.600 0.484 0.000 1.018 285 K CA -0.205 56.299 56.287 0.361 0.000 0.962 285 K CB 0.515 33.163 32.500 0.247 0.000 0.953 285 K HN 0.376 nan 8.250 nan 0.000 0.475 286 V N 4.943 125.093 119.914 0.394 0.000 2.302 286 V HA -0.017 4.053 4.120 -0.083 0.000 0.244 286 V C 1.104 177.371 176.094 0.289 0.000 1.160 286 V CA 0.002 62.560 62.300 0.430 0.000 1.127 286 V CB 0.007 31.910 31.823 0.133 0.000 1.253 286 V HN 0.572 nan 8.190 nan 0.000 0.496 287 V N 3.357 123.446 119.914 0.292 0.000 2.951 287 V HA 0.157 4.227 4.120 -0.083 0.000 0.255 287 V C 1.402 177.577 176.094 0.136 0.000 1.088 287 V CA 1.426 63.833 62.300 0.178 0.000 1.109 287 V CB 0.307 32.218 31.823 0.146 0.000 0.724 287 V HN 0.858 nan 8.190 nan 0.000 0.471 288 A N -0.189 122.701 122.820 0.117 0.000 3.216 288 A HA 0.594 4.864 4.320 -0.083 0.000 0.321 288 A C -1.909 175.661 177.584 -0.024 0.000 1.042 288 A CA -0.850 51.176 52.037 -0.018 0.000 0.838 288 A CB 0.501 19.357 19.000 -0.241 0.000 1.136 288 A HN 0.231 nan 8.150 nan 0.000 0.483 289 P HA -0.180 nan 4.420 nan 0.000 0.223 289 P C 0.875 178.191 177.300 0.028 0.000 1.144 289 P CA 1.394 64.521 63.100 0.045 0.000 0.783 289 P CB -0.104 31.613 31.700 0.028 0.000 0.771 290 H N -2.827 116.228 119.070 -0.025 0.000 2.549 290 H HA 0.313 4.819 4.556 -0.083 0.000 0.279 290 H C 0.265 175.531 175.328 -0.104 0.000 1.018 290 H CA -0.142 55.879 56.048 -0.045 0.000 1.175 290 H CB 0.099 29.839 29.762 -0.037 0.000 1.485 290 H HN -0.046 nan 8.280 nan 0.000 0.543 291 R N 0.313 120.579 120.500 -0.389 0.000 2.740 291 R HA 0.207 4.497 4.340 -0.083 0.000 0.282 291 R C 0.352 176.577 176.300 -0.126 0.000 0.969 291 R CA -0.881 54.978 56.100 -0.402 0.000 0.918 291 R CB 0.774 30.789 30.300 -0.475 0.000 1.175 291 R HN 0.151 nan 8.270 nan 0.000 0.464 292 Y N 1.125 121.403 120.300 -0.037 0.000 2.128 292 Y HA -0.120 4.381 4.550 -0.083 0.000 0.284 292 Y C 1.146 177.032 175.900 -0.023 0.000 1.154 292 Y CA 0.815 58.943 58.100 0.047 0.000 1.149 292 Y CB 0.082 38.540 38.460 -0.003 0.000 0.976 292 Y HN 0.119 nan 8.280 nan 0.000 0.505 293 R N 2.468 122.887 120.500 -0.135 0.000 3.688 293 R HA -0.054 4.236 4.340 -0.083 0.000 0.194 293 R C 0.518 176.349 176.300 -0.782 0.000 1.677 293 R CA -0.060 55.630 56.100 -0.684 0.000 1.351 293 R CB -0.705 29.158 30.300 -0.728 0.000 1.338 293 R HN 0.612 nan 8.270 nan 0.000 0.731 294 W N 1.052 122.199 121.300 -0.256 0.000 2.525 294 W HA -0.191 4.419 4.660 -0.084 0.000 0.259 294 W C 0.466 176.930 176.519 -0.091 0.000 1.253 294 W CA 0.265 57.529 57.345 -0.135 0.000 1.262 294 W CB -0.689 28.798 29.460 0.045 0.000 1.122 294 W HN 0.443 nan 8.180 nan 0.000 0.607 295 Y N 1.382 121.387 120.300 -0.490 0.000 2.519 295 Y HA 0.304 4.805 4.550 -0.083 0.000 0.287 295 Y C 1.337 177.106 175.900 -0.219 0.000 1.128 295 Y CA 0.325 58.182 58.100 -0.405 0.000 1.282 295 Y CB -1.261 36.614 38.460 -0.976 0.000 1.027 295 Y HN -0.168 nan 8.280 nan 0.000 0.551 296 S N 2.558 117.909 115.700 -0.581 0.000 2.465 296 S HA 0.253 4.673 4.470 -0.083 0.000 0.279 296 S C -1.737 172.779 174.600 -0.140 0.000 1.201 296 S CA -1.558 56.444 58.200 -0.330 0.000 1.053 296 S CB 0.940 63.859 63.200 -0.468 0.000 0.953 296 S HN 0.065 nan 8.310 nan 0.000 0.488 297 P HA 0.026 nan 4.420 nan 0.000 0.220 297 P C 0.317 177.646 177.300 0.048 0.000 1.152 297 P CA 0.811 63.930 63.100 0.031 0.000 0.812 297 P CB -0.109 31.628 31.700 0.061 0.000 0.792 298 N N -0.154 118.564 118.700 0.030 0.000 2.609 298 N HA -0.088 4.603 4.740 -0.083 0.000 0.190 298 N C 1.122 176.680 175.510 0.080 0.000 1.157 298 N CA 0.679 53.776 53.050 0.079 0.000 0.918 298 N CB -0.502 38.012 38.487 0.044 0.000 0.978 298 N HN 0.323 nan 8.380 nan 0.000 0.448 299 E N -0.270 119.904 120.200 -0.043 0.000 2.562 299 E HA 0.042 4.343 4.350 -0.083 0.000 0.214 299 E C 1.035 177.527 176.600 -0.181 0.000 0.979 299 E CA -0.106 56.179 56.400 -0.192 0.000 1.002 299 E CB 0.311 29.853 29.700 -0.263 0.000 1.048 299 E HN 0.312 nan 8.360 nan 0.000 0.488 300 K N 1.659 122.056 120.400 -0.005 0.000 2.211 300 K HA -0.187 4.084 4.320 -0.083 0.000 0.204 300 K C 2.084 178.811 176.600 0.212 0.000 1.047 300 K CA 1.585 57.939 56.287 0.113 0.000 0.935 300 K CB -0.036 32.550 32.500 0.144 0.000 0.728 300 K HN 0.293 nan 8.250 nan 0.000 0.452 301 H N -0.600 118.531 119.070 0.101 0.000 2.562 301 H HA 0.120 4.627 4.556 -0.082 0.000 0.267 301 H C 0.861 176.243 175.328 0.090 0.000 0.959 301 H CA -0.272 55.824 56.048 0.080 0.000 1.204 301 H CB -0.298 29.486 29.762 0.036 0.000 1.430 301 H HN 0.063 nan 8.280 nan 0.000 0.545 302 L N 1.284 122.226 121.223 -0.468 0.000 2.456 302 L HA 0.233 4.523 4.340 -0.083 0.000 0.246 302 L C 1.239 178.117 176.870 0.014 0.000 1.238 302 L CA 0.123 54.803 54.840 -0.267 0.000 0.826 302 L CB 0.261 42.120 42.059 -0.333 0.000 1.150 302 L HN 0.230 nan 8.230 nan 0.000 0.514 303 G N -0.223 108.579 108.800 0.003 0.000 2.476 303 G HA2 0.460 4.370 3.960 -0.083 0.000 0.286 303 G HA3 0.460 4.370 3.960 -0.083 0.000 0.286 303 G C -0.284 174.693 174.900 0.128 0.000 1.177 303 G CA -0.822 44.310 45.100 0.053 0.000 0.870 303 G HN 0.446 nan 8.290 nan 0.000 0.528 304 I N 1.224 121.872 120.570 0.130 0.000 2.752 304 I HA -0.038 4.083 4.170 -0.083 0.000 0.286 304 I C 0.573 176.725 176.117 0.058 0.000 1.180 304 I CA 0.692 62.087 61.300 0.158 0.000 1.404 304 I CB 0.126 38.224 38.000 0.164 0.000 1.389 304 I HN 0.436 nan 8.210 nan 0.000 0.549 305 E N 5.441 125.585 120.200 -0.093 0.000 2.277 305 E HA 0.325 4.626 4.350 -0.083 0.000 0.274 305 E C -0.661 175.772 176.600 -0.278 0.000 1.022 305 E CA -0.890 55.336 56.400 -0.289 0.000 0.853 305 E CB 1.835 31.051 29.700 -0.807 0.000 1.086 305 E HN 0.307 nan 8.360 nan 0.000 0.397 306 V N 2.189 121.854 119.914 -0.415 0.000 2.585 306 V HA 0.198 4.268 4.120 -0.083 0.000 0.296 306 V C 1.374 177.192 176.094 -0.462 0.000 1.035 306 V CA 1.384 63.056 62.300 -1.046 0.000 1.084 306 V CB 0.360 31.666 31.823 -0.863 0.000 0.953 306 V HN 1.098 nan 8.190 nan 0.000 0.483 307 G N 3.613 112.082 108.800 -0.551 0.000 2.195 307 G HA2 -0.256 3.654 3.960 -0.083 0.000 0.246 307 G HA3 -0.256 3.654 3.960 -0.083 0.000 0.246 307 G C 0.411 175.509 174.900 0.330 0.000 0.984 307 G CA 0.247 45.392 45.100 0.076 0.000 0.633 307 G HN 1.258 nan 8.290 nan 0.000 0.525 308 S N -0.093 115.772 115.700 0.275 0.000 2.589 308 S HA 0.472 4.892 4.470 -0.083 0.000 0.265 308 S C 1.421 176.079 174.600 0.098 0.000 1.342 308 S CA 0.694 59.020 58.200 0.210 0.000 1.005 308 S CB 1.842 65.087 63.200 0.075 0.000 0.909 308 S HN 0.562 nan 8.310 nan 0.000 0.555 309 K N 0.838 121.054 120.400 -0.306 0.000 2.001 309 K HA -0.167 4.104 4.320 -0.083 0.000 0.214 309 K C 2.033 178.544 176.600 -0.148 0.000 1.050 309 K CA 2.127 58.061 56.287 -0.588 0.000 0.934 309 K CB -1.164 30.698 32.500 -1.062 0.000 0.718 309 K HN 0.790 nan 8.250 nan 0.000 0.443 310 T N 0.334 114.841 114.554 -0.079 0.000 2.564 310 T HA -0.258 4.042 4.350 -0.083 0.000 0.264 310 T C 1.217 175.943 174.700 0.044 0.000 1.100 310 T CA 2.080 64.182 62.100 0.004 0.000 1.171 310 T CB -0.703 68.212 68.868 0.078 0.000 0.863 310 T HN 0.606 nan 8.240 nan 0.000 0.430 311 W N 1.301 122.565 121.300 -0.061 0.000 2.374 311 W HA -0.043 4.566 4.660 -0.084 0.000 0.288 311 W C 1.927 178.393 176.519 -0.088 0.000 1.218 311 W CA 0.805 58.103 57.345 -0.077 0.000 1.245 311 W CB -0.373 29.032 29.460 -0.093 0.000 1.126 311 W HN 0.245 nan 8.180 nan 0.000 0.545 312 I N 0.455 121.167 120.570 0.235 0.000 2.163 312 I HA -0.284 3.836 4.170 -0.083 0.000 0.240 312 I C 2.157 178.257 176.117 -0.027 0.000 1.081 312 I CA 1.821 63.212 61.300 0.152 0.000 1.353 312 I CB -0.670 37.505 38.000 0.293 0.000 1.054 312 I HN -0.004 nan 8.210 nan 0.000 0.407 313 E N 0.411 120.594 120.200 -0.027 0.000 2.153 313 E HA -0.274 4.026 4.350 -0.083 0.000 0.194 313 E C 1.543 178.055 176.600 -0.146 0.000 0.988 313 E CA 1.399 57.764 56.400 -0.060 0.000 0.811 313 E CB -0.138 29.535 29.700 -0.045 0.000 0.746 313 E HN 0.414 nan 8.360 nan 0.000 0.466 314 D N 0.022 120.291 120.400 -0.219 0.000 2.224 314 D HA -0.142 4.449 4.640 -0.083 0.000 0.205 314 D C 1.413 177.457 176.300 -0.426 0.000 0.965 314 D CA 0.492 54.316 54.000 -0.293 0.000 0.852 314 D CB -0.061 40.558 40.800 -0.301 0.000 0.947 314 D HN 0.148 nan 8.370 nan 0.000 0.494 315 F N 0.327 119.808 119.950 -0.781 0.000 2.456 315 F HA 0.166 4.642 4.527 -0.085 0.000 0.298 315 F C 1.827 177.316 175.800 -0.518 0.000 1.104 315 F CA 0.625 58.059 58.000 -0.943 0.000 1.435 315 F CB 0.093 38.115 39.000 -1.630 0.000 1.078 315 F HN -0.072 nan 8.300 nan 0.000 0.546 316 I N 0.223 120.595 120.570 -0.330 0.000 2.676 316 I HA -0.202 3.918 4.170 -0.083 0.000 0.259 316 I C 2.304 178.263 176.117 -0.264 0.000 1.194 316 I CA 1.541 62.697 61.300 -0.239 0.000 1.473 316 I CB -0.760 37.197 38.000 -0.072 0.000 1.096 316 I HN 0.298 nan 8.210 nan 0.000 0.443 317 T N -1.103 113.284 114.554 -0.279 0.000 3.035 317 T HA -0.070 4.231 4.350 -0.083 0.000 0.259 317 T C 1.848 176.395 174.700 -0.255 0.000 1.078 317 T CA 0.274 62.244 62.100 -0.216 0.000 1.132 317 T CB -0.107 68.655 68.868 -0.176 0.000 0.900 317 T HN 0.470 nan 8.240 nan 0.000 0.480 318 R N 1.096 121.365 120.500 -0.385 0.000 2.335 318 R HA 0.236 4.526 4.340 -0.083 0.000 0.210 318 R C 1.990 178.008 176.300 -0.471 0.000 0.892 318 R CA 0.732 56.609 56.100 -0.371 0.000 1.048 318 R CB -0.240 29.847 30.300 -0.356 0.000 1.067 318 R HN 0.506 nan 8.270 nan 0.000 0.524 319 E N 2.819 122.572 120.200 -0.745 0.000 2.118 319 E HA -0.274 4.026 4.350 -0.083 0.000 0.195 319 E C 1.122 177.590 176.600 -0.220 0.000 0.992 319 E CA 2.068 57.983 56.400 -0.809 0.000 0.804 319 E CB -0.726 28.374 29.700 -1.001 0.000 0.741 319 E HN 0.750 nan 8.360 nan 0.000 0.458 320 N N 0.207 118.819 118.700 -0.146 0.000 2.515 320 N HA -0.095 4.596 4.740 -0.083 0.000 0.191 320 N C 0.949 176.457 175.510 -0.002 0.000 1.182 320 N CA 0.984 54.023 53.050 -0.019 0.000 0.879 320 N CB -0.008 38.465 38.487 -0.023 0.000 0.984 320 N HN 0.313 nan 8.380 nan 0.000 0.453 321 T N -2.785 111.749 114.554 -0.033 0.000 3.163 321 T HA 0.195 4.496 4.350 -0.083 0.000 0.252 321 T C 0.241 174.980 174.700 0.066 0.000 1.056 321 T CA -0.548 61.554 62.100 0.003 0.000 0.947 321 T CB -0.367 68.483 68.868 -0.029 0.000 1.016 321 T HN -0.043 nan 8.240 nan 0.000 0.554 322 V N 3.669 123.656 119.914 0.123 0.000 2.488 322 V HA 0.327 4.397 4.120 -0.083 0.000 0.277 322 V C -2.101 174.119 176.094 0.209 0.000 1.046 322 V CA -2.011 60.432 62.300 0.237 0.000 0.986 322 V CB 0.764 32.843 31.823 0.427 0.000 0.989 322 V HN 0.320 nan 8.190 nan 0.000 0.475 323 P HA 0.102 nan 4.420 nan 0.000 0.265 323 P C -0.044 177.352 177.300 0.159 0.000 1.193 323 P CA 0.205 63.393 63.100 0.147 0.000 0.765 323 P CB 0.311 32.092 31.700 0.135 0.000 0.823 324 S N 4.557 120.330 115.700 0.122 0.000 2.576 324 S HA 0.246 4.666 4.470 -0.083 0.000 0.272 324 S C -1.925 172.743 174.600 0.112 0.000 1.352 324 S CA -0.533 57.733 58.200 0.110 0.000 1.021 324 S CB -0.659 62.589 63.200 0.079 0.000 0.887 324 S HN 0.432 nan 8.310 nan 0.000 0.542 325 P HA 0.334 nan 4.420 nan 0.000 0.280 325 P C -0.204 177.149 177.300 0.087 0.000 1.272 325 P CA -0.682 62.487 63.100 0.115 0.000 0.819 325 P CB 0.262 32.028 31.700 0.110 0.000 1.122 326 T N -2.956 111.655 114.554 0.095 0.000 2.816 326 T HA 0.194 4.494 4.350 -0.083 0.000 0.282 326 T C 0.694 175.426 174.700 0.053 0.000 0.993 326 T CA -0.329 61.814 62.100 0.071 0.000 0.994 326 T CB 0.087 69.000 68.868 0.074 0.000 1.025 326 T HN 0.195 nan 8.240 nan 0.000 0.529 327 D N -0.058 120.366 120.400 0.039 0.000 2.312 327 D HA -0.018 4.572 4.640 -0.083 0.000 0.211 327 D C 1.241 177.551 176.300 0.018 0.000 0.964 327 D CA 0.603 54.614 54.000 0.019 0.000 0.877 327 D CB -0.083 40.729 40.800 0.020 0.000 0.924 327 D HN 0.535 nan 8.370 nan 0.000 0.515 328 D N 0.389 120.818 120.400 0.048 0.000 2.317 328 D HA -0.039 4.551 4.640 -0.083 0.000 0.211 328 D C 1.676 178.042 176.300 0.110 0.000 0.966 328 D CA 0.523 54.563 54.000 0.068 0.000 0.876 328 D CB 0.278 41.123 40.800 0.075 0.000 0.927 328 D HN 0.395 nan 8.370 nan 0.000 0.519 329 E N -0.264 120.011 120.200 0.125 0.000 2.099 329 E HA 0.082 4.383 4.350 -0.083 0.000 0.191 329 E C 0.467 177.045 176.600 -0.035 0.000 0.962 329 E CA 0.186 56.719 56.400 0.222 0.000 0.826 329 E CB 1.195 31.083 29.700 0.314 0.000 0.788 329 E HN -0.084 nan 8.360 nan 0.000 0.461 330 V N 0.226 120.091 119.914 -0.081 0.000 2.789 330 V HA 0.411 4.482 4.120 -0.083 0.000 0.311 330 V C -1.714 174.271 176.094 -0.181 0.000 1.073 330 V CA -0.918 61.270 62.300 -0.188 0.000 0.921 330 V CB 1.890 33.632 31.823 -0.136 0.000 1.009 330 V HN 0.282 nan 8.190 nan 0.000 0.426 331 C N 7.774 126.898 119.300 -0.293 0.000 2.322 331 C HA 0.658 5.068 4.460 -0.083 0.000 0.324 331 C C -0.374 174.593 174.990 -0.039 0.000 1.249 331 C CA -0.705 58.190 59.018 -0.205 0.000 1.453 331 C CB -0.446 27.049 27.740 -0.408 0.000 2.145 331 C HN 0.808 nan 8.230 nan 0.000 0.466 332 I N 7.223 127.807 120.570 0.023 0.000 2.336 332 I HA 0.519 4.639 4.170 -0.083 0.000 0.292 332 I C 0.164 176.346 176.117 0.108 0.000 0.991 332 I CA -0.195 61.145 61.300 0.066 0.000 1.227 332 I CB 1.353 39.377 38.000 0.040 0.000 1.366 332 I HN 0.595 nan 8.210 nan 0.000 0.466 333 V N 2.663 122.664 119.914 0.145 0.000 3.001 333 V HA 0.509 4.579 4.120 -0.083 0.000 0.314 333 V C 0.555 176.714 176.094 0.109 0.000 1.099 333 V CA -0.660 61.728 62.300 0.147 0.000 0.989 333 V CB 2.167 34.121 31.823 0.218 0.000 1.040 333 V HN 0.619 nan 8.190 nan 0.000 0.434 334 E N 1.725 121.982 120.200 0.096 0.000 2.107 334 E HA 0.053 4.353 4.350 -0.083 0.000 0.191 334 E C 0.099 176.747 176.600 0.080 0.000 0.982 334 E CA 1.623 58.070 56.400 0.079 0.000 0.809 334 E CB 0.052 29.795 29.700 0.071 0.000 0.756 334 E HN 1.067 nan 8.360 nan 0.000 0.459 335 D N -3.091 117.367 120.400 0.096 0.000 2.692 335 D HA 0.176 4.767 4.640 -0.083 0.000 0.303 335 D C 1.054 177.393 176.300 0.066 0.000 1.278 335 D CA -0.193 53.855 54.000 0.080 0.000 0.852 335 D CB 0.012 40.885 40.800 0.120 0.000 1.375 335 D HN -0.125 nan 8.370 nan 0.000 0.453 336 G N -0.896 107.885 108.800 -0.032 0.000 2.432 336 G HA2 -0.245 3.665 3.960 -0.083 0.000 0.219 336 G HA3 -0.245 3.665 3.960 -0.083 0.000 0.219 336 G C 0.817 175.653 174.900 -0.107 0.000 1.135 336 G CA 0.816 45.854 45.100 -0.103 0.000 0.767 336 G HN 0.441 nan 8.290 nan 0.000 0.550 337 Y N 0.305 120.621 120.300 0.026 0.000 2.200 337 Y HA -0.004 4.498 4.550 -0.080 0.000 0.290 337 Y C 2.681 178.573 175.900 -0.014 0.000 1.137 337 Y CA 1.370 59.467 58.100 -0.005 0.000 1.163 337 Y CB -0.171 38.284 38.460 -0.009 0.000 0.988 337 Y HN 0.310 nan 8.280 nan 0.000 0.518 338 E N -0.302 119.997 120.200 0.166 0.000 2.107 338 E HA -0.208 4.093 4.350 -0.083 0.000 0.191 338 E C 2.027 178.664 176.600 0.062 0.000 0.982 338 E CA 0.836 57.299 56.400 0.105 0.000 0.809 338 E CB -0.327 29.444 29.700 0.118 0.000 0.756 338 E HN 0.404 nan 8.360 nan 0.000 0.459 339 F N 2.212 122.119 119.950 -0.071 0.000 2.091 339 F HA -0.216 4.250 4.527 -0.101 0.000 0.299 339 F C 2.362 177.992 175.800 -0.283 0.000 1.103 339 F CA 1.977 59.856 58.000 -0.201 0.000 1.228 339 F CB -0.388 38.411 39.000 -0.335 0.000 0.984 339 F HN -0.125 nan 8.300 nan 0.000 0.477 340 R N 0.494 120.666 120.500 -0.547 0.000 2.096 340 R HA -0.137 4.154 4.340 -0.083 0.000 0.235 340 R C 2.433 178.493 176.300 -0.399 0.000 1.127 340 R CA 1.482 57.196 56.100 -0.643 0.000 0.968 340 R CB -0.242 29.879 30.300 -0.298 0.000 0.861 340 R HN 0.338 nan 8.270 nan 0.000 0.440 341 R N -0.085 120.288 120.500 -0.211 0.000 2.073 341 R HA -0.066 4.225 4.340 -0.083 0.000 0.229 341 R C 2.150 178.380 176.300 -0.116 0.000 1.120 341 R CA 1.119 57.148 56.100 -0.118 0.000 0.967 341 R CB -0.091 30.187 30.300 -0.038 0.000 0.862 341 R HN 0.220 nan 8.270 nan 0.000 0.436 342 E N 0.463 120.605 120.200 -0.097 0.000 2.046 342 E HA -0.161 4.140 4.350 -0.083 0.000 0.190 342 E C 1.733 178.336 176.600 0.004 0.000 0.982 342 E CA 0.896 57.316 56.400 0.033 0.000 0.800 342 E CB -0.407 29.427 29.700 0.224 0.000 0.756 342 E HN 0.251 nan 8.360 nan 0.000 0.449 343 F N 1.950 121.581 119.950 -0.532 0.000 2.087 343 F HA -0.291 4.164 4.527 -0.119 0.000 0.299 343 F C 2.333 177.900 175.800 -0.390 0.000 1.100 343 F CA 1.716 59.275 58.000 -0.736 0.000 1.226 343 F CB 0.241 38.243 39.000 -1.664 0.000 0.983 343 F HN 0.001 nan 8.300 nan 0.000 0.479 344 E N 0.467 120.471 120.200 -0.327 0.000 2.072 344 E HA -0.167 4.134 4.350 -0.083 0.000 0.191 344 E C 1.991 178.484 176.600 -0.178 0.000 0.985 344 E CA 1.241 57.479 56.400 -0.270 0.000 0.801 344 E CB -0.150 29.442 29.700 -0.180 0.000 0.750 344 E HN 0.323 nan 8.360 nan 0.000 0.452 345 K N -0.357 119.977 120.400 -0.111 0.000 2.280 345 K HA -0.056 4.214 4.320 -0.083 0.000 0.202 345 K C 1.167 177.744 176.600 -0.038 0.000 1.047 345 K CA 0.685 56.940 56.287 -0.053 0.000 0.942 345 K CB 0.013 32.504 32.500 -0.014 0.000 0.739 345 K HN 0.148 nan 8.250 nan 0.000 0.457 346 L N -0.646 120.547 121.223 -0.050 0.000 2.653 346 L HA 0.176 4.466 4.340 -0.083 0.000 0.231 346 L C 0.901 177.728 176.870 -0.071 0.000 1.153 346 L CA 0.078 54.912 54.840 -0.010 0.000 0.933 346 L CB 0.664 42.781 42.059 0.096 0.000 1.175 346 L HN 0.351 nan 8.230 nan 0.000 0.473 347 G N -1.060 107.653 108.800 -0.144 0.000 2.159 347 G HA2 -0.077 3.833 3.960 -0.083 0.000 0.227 347 G HA3 -0.077 3.833 3.960 -0.083 0.000 0.227 347 G C 0.715 175.464 174.900 -0.251 0.000 0.986 347 G CA -0.181 44.836 45.100 -0.138 0.000 0.651 347 G HN 0.774 nan 8.290 nan 0.000 0.523 348 G N -0.436 108.040 108.800 -0.540 0.000 2.598 348 G HA2 0.207 4.117 3.960 -0.083 0.000 0.244 348 G HA3 0.207 4.117 3.960 -0.083 0.000 0.244 348 G C 1.350 175.774 174.900 -0.794 0.000 1.302 348 G CA 1.815 46.365 45.100 -0.915 0.000 0.903 348 G HN 1.884 nan 8.290 nan 0.000 0.575 349 A N -1.454 121.159 122.820 -0.344 0.000 1.969 349 A HA 0.082 4.353 4.320 -0.083 0.000 0.218 349 A C 1.964 179.739 177.584 0.319 0.000 1.169 349 A CA 2.439 54.611 52.037 0.225 0.000 0.635 349 A CB -0.423 18.826 19.000 0.414 0.000 0.810 349 A HN 0.672 nan 8.150 nan 0.000 0.445 350 D N -0.104 120.396 120.400 0.168 0.000 2.310 350 D HA -0.073 4.518 4.640 -0.083 0.000 0.212 350 D C 0.398 176.799 176.300 0.169 0.000 0.965 350 D CA 1.096 55.204 54.000 0.180 0.000 0.879 350 D CB -0.299 40.566 40.800 0.108 0.000 0.921 350 D HN 0.647 nan 8.370 nan 0.000 0.510 351 N N -0.792 117.991 118.700 0.137 0.000 2.291 351 N HA 0.035 4.726 4.740 -0.083 0.000 0.244 351 N C -0.558 175.114 175.510 0.270 0.000 1.216 351 N CA -0.520 52.618 53.050 0.148 0.000 0.879 351 N CB 0.361 38.887 38.487 0.066 0.000 1.167 351 N HN 0.061 nan 8.380 nan 0.000 0.515 352 W N 1.636 123.035 121.300 0.164 0.000 2.469 352 W HA 0.407 5.337 4.660 0.450 0.000 0.321 352 W C 0.706 177.437 176.519 0.355 0.000 1.415 352 W CA -0.577 56.955 57.345 0.313 0.000 1.308 352 W CB 0.180 29.967 29.460 0.546 0.000 1.368 352 W HN 0.157 nan 8.180 nan 0.000 0.546 353 G N 5.062 114.176 108.800 0.523 0.000 2.797 353 G HA2 0.044 3.954 3.960 -0.083 0.000 0.209 353 G HA3 0.044 3.954 3.960 -0.083 0.000 0.209 353 G C 0.014 175.149 174.900 0.391 0.000 1.080 353 G CA -0.362 44.922 45.100 0.306 0.000 0.897 353 G HN 0.365 nan 8.290 nan 0.000 0.641 354 K N 0.390 121.054 120.400 0.441 0.000 2.185 354 K HA 0.736 5.006 4.320 -0.083 0.000 0.240 354 K C -0.838 175.814 176.600 0.087 0.000 0.983 354 K CA -0.646 55.766 56.287 0.208 0.000 0.873 354 K CB 2.424 34.940 32.500 0.026 0.000 1.118 354 K HN -0.164 nan 8.250 nan 0.000 0.441 355 V N 2.115 121.813 119.914 -0.361 0.000 2.649 355 V HA 0.272 4.342 4.120 -0.083 0.000 0.292 355 V C -0.710 175.264 176.094 -0.200 0.000 1.055 355 V CA -0.230 61.885 62.300 -0.308 0.000 1.023 355 V CB -0.039 31.386 31.823 -0.664 0.000 0.992 355 V HN 0.570 nan 8.190 nan 0.000 0.480 356 F N 4.058 124.063 119.950 0.091 0.000 2.507 356 F HA 0.585 5.042 4.527 -0.117 0.000 0.325 356 F C 0.140 175.919 175.800 -0.036 0.000 1.116 356 F CA -0.568 57.477 58.000 0.075 0.000 0.930 356 F CB 1.852 40.941 39.000 0.147 0.000 1.146 356 F HN 0.288 nan 8.300 nan 0.000 0.447 357 M N 4.721 124.391 119.600 0.116 0.000 2.227 357 M HA 0.520 4.950 4.480 -0.083 0.000 0.335 357 M C -1.792 174.551 176.300 0.072 0.000 1.053 357 M CA -0.702 54.623 55.300 0.042 0.000 0.973 357 M CB 1.560 34.157 32.600 -0.005 0.000 1.623 357 M HN 0.333 nan 8.290 nan 0.000 0.434 358 V N 7.132 127.061 119.914 0.024 0.000 2.313 358 V HA 0.294 4.364 4.120 -0.083 0.000 0.278 358 V C 1.010 177.123 176.094 0.033 0.000 1.017 358 V CA -0.518 61.792 62.300 0.018 0.000 0.823 358 V CB 1.215 32.983 31.823 -0.091 0.000 1.010 358 V HN 0.879 nan 8.190 nan 0.000 0.443 359 K N 1.729 122.159 120.400 0.049 0.000 2.026 359 K HA -0.061 4.210 4.320 -0.083 0.000 0.208 359 K C 0.649 177.282 176.600 0.056 0.000 1.048 359 K CA 1.197 57.514 56.287 0.049 0.000 0.929 359 K CB 0.203 32.733 32.500 0.050 0.000 0.713 359 K HN 0.647 nan 8.250 nan 0.000 0.439 360 D N 0.047 120.478 120.400 0.052 0.000 2.505 360 D HA 0.105 4.695 4.640 -0.083 0.000 0.249 360 D C 0.520 176.832 176.300 0.019 0.000 1.082 360 D CA -0.319 53.711 54.000 0.051 0.000 0.839 360 D CB 1.555 42.387 40.800 0.053 0.000 1.317 360 D HN 0.001 nan 8.370 nan 0.000 0.497 361 M N 1.118 120.721 119.600 0.005 0.000 2.659 361 M HA 0.190 4.621 4.480 -0.083 0.000 0.243 361 M C 0.076 176.307 176.300 -0.114 0.000 1.111 361 M CA 0.165 55.420 55.300 -0.076 0.000 1.070 361 M CB -0.101 32.408 32.600 -0.150 0.000 1.525 361 M HN -0.004 nan 8.290 nan 0.000 0.517 362 D N 1.128 121.491 120.400 -0.061 0.000 2.351 362 D HA 0.422 5.012 4.640 -0.083 0.000 0.251 362 D C 1.180 177.331 176.300 -0.248 0.000 1.137 362 D CA 1.761 55.719 54.000 -0.070 0.000 0.879 362 D CB 0.820 41.654 40.800 0.057 0.000 1.181 362 D HN 0.511 nan 8.370 nan 0.000 0.448 363 G N 2.821 111.300 108.800 -0.535 0.000 2.234 363 G HA2 -0.264 3.646 3.960 -0.083 0.000 0.235 363 G HA3 -0.264 3.646 3.960 -0.083 0.000 0.235 363 G C 1.034 175.557 174.900 -0.627 0.000 0.997 363 G CA 0.202 44.503 45.100 -1.332 0.000 0.623 363 G HN 0.523 nan 8.290 nan 0.000 0.514 364 L N 0.244 121.254 121.223 -0.355 0.000 2.313 364 L HA 0.117 4.407 4.340 -0.083 0.000 0.214 364 L C 1.522 178.277 176.870 -0.193 0.000 1.119 364 L CA 1.191 55.895 54.840 -0.227 0.000 0.809 364 L CB -0.272 41.654 42.059 -0.222 0.000 0.933 364 L HN 0.453 nan 8.230 nan 0.000 0.449 365 N N 0.949 119.523 118.700 -0.210 0.000 2.725 365 N HA -0.259 4.431 4.740 -0.083 0.000 0.251 365 N C -0.247 175.143 175.510 -0.199 0.000 1.031 365 N CA 0.752 53.697 53.050 -0.174 0.000 0.720 365 N CB -1.001 37.403 38.487 -0.138 0.000 0.930 365 N HN 0.382 nan 8.380 nan 0.000 0.543 366 M N 0.657 120.119 119.600 -0.231 0.000 2.078 366 M HA 0.278 4.708 4.480 -0.083 0.000 0.320 366 M C -0.579 175.560 176.300 -0.268 0.000 0.969 366 M CA -0.500 54.633 55.300 -0.280 0.000 0.929 366 M CB 0.923 33.333 32.600 -0.315 0.000 1.504 366 M HN 0.094 nan 8.290 nan 0.000 0.419 367 T N 6.826 121.232 114.554 -0.247 0.000 2.769 367 T HA 0.340 4.640 4.350 -0.083 0.000 0.293 367 T C -0.100 174.427 174.700 -0.288 0.000 0.931 367 T CA 0.032 61.991 62.100 -0.235 0.000 1.139 367 T CB 0.041 68.792 68.868 -0.195 0.000 0.881 367 T HN 0.597 nan 8.240 nan 0.000 0.532 368 M N 3.666 123.076 119.600 -0.318 0.000 2.644 368 M HA 0.464 4.895 4.480 -0.083 0.000 0.304 368 M C -2.413 173.655 176.300 -0.386 0.000 1.215 368 M CA -2.835 52.228 55.300 -0.394 0.000 0.871 368 M CB 1.503 33.859 32.600 -0.407 0.000 1.740 368 M HN 0.213 nan 8.290 nan 0.000 0.464 369 P HA 0.181 nan 4.420 nan 0.000 0.270 369 P C -0.848 176.322 177.300 -0.216 0.000 1.223 369 P CA -0.161 62.638 63.100 -0.501 0.000 0.785 369 P CB 0.312 31.406 31.700 -1.010 0.000 0.923 370 K N 2.094 122.432 120.400 -0.105 0.000 2.295 370 K HA 0.264 4.535 4.320 -0.083 0.000 0.270 370 K C -2.144 174.496 176.600 0.067 0.000 1.011 370 K CA -1.422 54.859 56.287 -0.010 0.000 0.953 370 K CB -0.677 31.828 32.500 0.008 0.000 0.956 370 K HN 0.360 nan 8.250 nan 0.000 0.477 371 P HA -0.019 nan 4.420 nan 0.000 0.269 371 P C 0.656 178.027 177.300 0.120 0.000 1.209 371 P CA 0.447 63.615 63.100 0.113 0.000 0.776 371 P CB 0.649 32.401 31.700 0.087 0.000 0.876 372 G N 1.217 110.099 108.800 0.137 0.000 2.279 372 G HA2 -0.259 3.652 3.960 -0.083 0.000 0.223 372 G HA3 -0.259 3.652 3.960 -0.083 0.000 0.223 372 G C 0.112 175.092 174.900 0.134 0.000 1.015 372 G CA -0.373 44.794 45.100 0.111 0.000 0.621 372 G HN 0.560 nan 8.290 nan 0.000 0.506 373 F N 3.711 123.681 119.950 0.033 0.000 2.629 373 F HA 0.419 4.897 4.527 -0.082 0.000 0.377 373 F C 0.688 176.525 175.800 0.062 0.000 1.101 373 F CA 1.033 59.054 58.000 0.034 0.000 1.301 373 F CB 0.533 39.545 39.000 0.021 0.000 1.062 373 F HN 0.548 nan 8.300 nan 0.000 0.583 374 D N 3.654 123.827 120.400 -0.378 0.000 2.825 374 D HA 0.138 4.728 4.640 -0.083 0.000 0.327 374 D C 0.220 176.344 176.300 -0.293 0.000 1.277 374 D CA -0.670 53.231 54.000 -0.165 0.000 0.950 374 D CB 0.142 40.904 40.800 -0.063 0.000 1.438 374 D HN 0.360 nan 8.370 nan 0.000 0.526 375 L N 0.258 121.393 121.223 -0.146 0.000 2.042 375 L HA -0.114 4.176 4.340 -0.083 0.000 0.210 375 L C 2.015 178.803 176.870 -0.138 0.000 1.076 375 L CA 1.956 56.719 54.840 -0.128 0.000 0.749 375 L CB -0.975 41.018 42.059 -0.111 0.000 0.893 375 L HN 0.456 nan 8.230 nan 0.000 0.432 376 E N -0.689 119.429 120.200 -0.136 0.000 2.077 376 E HA -0.232 4.069 4.350 -0.083 0.000 0.193 376 E C 1.780 178.266 176.600 -0.191 0.000 0.989 376 E CA 1.433 57.762 56.400 -0.120 0.000 0.800 376 E CB -0.587 29.058 29.700 -0.091 0.000 0.746 376 E HN 0.560 nan 8.360 nan 0.000 0.452 377 D N 1.100 121.287 120.400 -0.355 0.000 2.123 377 D HA -0.112 4.479 4.640 -0.083 0.000 0.196 377 D C 2.238 178.334 176.300 -0.340 0.000 0.992 377 D CA 0.917 54.628 54.000 -0.481 0.000 0.833 377 D CB -0.185 39.940 40.800 -1.124 0.000 0.954 377 D HN 0.051 nan 8.370 nan 0.000 0.455 378 V N 1.432 121.159 119.914 -0.312 0.000 2.295 378 V HA -0.199 3.871 4.120 -0.083 0.000 0.246 378 V C 2.771 178.804 176.094 -0.102 0.000 1.049 378 V CA 1.718 63.957 62.300 -0.102 0.000 1.024 378 V CB -0.753 31.052 31.823 -0.029 0.000 0.648 378 V HN 0.181 nan 8.190 nan 0.000 0.447 379 V N -0.707 119.152 119.914 -0.092 0.000 2.626 379 V HA -0.197 3.873 4.120 -0.083 0.000 0.252 379 V C 2.300 178.358 176.094 -0.059 0.000 1.067 379 V CA 2.328 64.590 62.300 -0.064 0.000 1.081 379 V CB -0.673 31.135 31.823 -0.025 0.000 0.686 379 V HN 0.553 nan 8.190 nan 0.000 0.468 380 K N -0.050 120.307 120.400 -0.071 0.000 2.009 380 K HA -0.131 4.139 4.320 -0.083 0.000 0.210 380 K C 2.152 178.724 176.600 -0.046 0.000 1.049 380 K CA 2.359 58.614 56.287 -0.054 0.000 0.929 380 K CB -0.206 32.255 32.500 -0.064 0.000 0.714 380 K HN 0.554 nan 8.250 nan 0.000 0.440 381 I N 0.847 121.385 120.570 -0.054 0.000 2.193 381 I HA -0.234 3.887 4.170 -0.083 0.000 0.240 381 I C 2.375 178.445 176.117 -0.078 0.000 1.084 381 I CA 1.097 62.371 61.300 -0.044 0.000 1.365 381 I CB -0.750 37.237 38.000 -0.022 0.000 1.064 381 I HN 0.281 nan 8.210 nan 0.000 0.410 382 M N 0.425 119.939 119.600 -0.144 0.000 2.319 382 M HA 0.149 4.579 4.480 -0.083 0.000 0.265 382 M C 1.030 177.251 176.300 -0.132 0.000 1.068 382 M CA 0.718 55.857 55.300 -0.268 0.000 1.118 382 M CB -1.256 31.003 32.600 -0.568 0.000 1.395 382 M HN 0.380 nan 8.290 nan 0.000 0.435 383 G N -0.164 108.600 108.800 -0.061 0.000 2.770 383 G HA2 -0.087 3.824 3.960 -0.083 0.000 0.686 383 G HA3 -0.087 3.824 3.960 -0.083 0.000 0.686 383 G C 0.385 175.305 174.900 0.035 0.000 1.180 383 G CA -0.170 44.935 45.100 0.008 0.000 0.767 383 G HN 0.256 nan 8.290 nan 0.000 0.646 384 S N 0.045 115.763 115.700 0.030 0.000 2.474 384 S HA -0.004 4.417 4.470 -0.083 0.000 0.235 384 S C 1.223 175.853 174.600 0.050 0.000 0.997 384 S CA 1.737 59.958 58.200 0.034 0.000 0.949 384 S CB 0.164 63.378 63.200 0.024 0.000 0.766 384 S HN 0.581 nan 8.310 nan 0.000 0.517 385 D N -0.304 120.134 120.400 0.062 0.000 2.369 385 D HA 0.209 4.799 4.640 -0.083 0.000 0.211 385 D C -0.111 176.224 176.300 0.057 0.000 1.077 385 D CA -0.322 53.708 54.000 0.051 0.000 0.842 385 D CB -0.081 40.740 40.800 0.036 0.000 0.947 385 D HN 0.408 nan 8.370 nan 0.000 0.509 386 Y N 2.298 122.568 120.300 -0.050 0.000 2.810 386 Y HA -0.054 4.445 4.550 -0.084 0.000 0.332 386 Y C 0.437 176.275 175.900 -0.103 0.000 1.243 386 Y CA 0.386 58.441 58.100 -0.075 0.000 1.537 386 Y CB 0.312 38.717 38.460 -0.091 0.000 1.265 386 Y HN -0.124 nan 8.280 nan 0.000 0.572 387 E N 5.266 125.156 120.200 -0.516 0.000 2.130 387 E HA 0.302 4.602 4.350 -0.083 0.000 0.284 387 E C -1.215 175.106 176.600 -0.465 0.000 1.018 387 E CA -0.618 55.556 56.400 -0.376 0.000 0.817 387 E CB 1.599 31.126 29.700 -0.288 0.000 1.078 387 E HN 0.460 nan 8.360 nan 0.000 0.396 388 V N 3.768 123.500 119.914 -0.302 0.000 2.483 388 V HA 0.183 4.254 4.120 -0.083 0.000 0.295 388 V C -0.715 175.235 176.094 -0.241 0.000 1.035 388 V CA -0.813 61.284 62.300 -0.337 0.000 0.896 388 V CB 1.778 33.234 31.823 -0.612 0.000 0.986 388 V HN 0.525 nan 8.190 nan 0.000 0.447 389 D N 4.292 124.570 120.400 -0.204 0.000 2.401 389 D HA 0.327 4.917 4.640 -0.083 0.000 0.254 389 D C -0.013 176.251 176.300 -0.061 0.000 1.192 389 D CA 0.691 54.617 54.000 -0.123 0.000 0.885 389 D CB 1.009 41.721 40.800 -0.146 0.000 1.147 389 D HN 0.732 nan 8.370 nan 0.000 0.478 390 T N 2.709 117.276 114.554 0.023 0.000 2.841 390 T HA 0.478 4.778 4.350 -0.083 0.000 0.283 390 T C 0.577 175.378 174.700 0.169 0.000 1.000 390 T CA -0.638 61.541 62.100 0.132 0.000 0.977 390 T CB 0.992 69.968 68.868 0.181 0.000 0.979 390 T HN 0.137 nan 8.240 nan 0.000 0.446 391 I N 2.860 123.524 120.570 0.157 0.000 2.322 391 I HA 0.144 4.264 4.170 -0.083 0.000 0.292 391 I C 0.468 176.695 176.117 0.184 0.000 1.060 391 I CA -0.556 60.805 61.300 0.102 0.000 1.309 391 I CB 0.502 38.506 38.000 0.006 0.000 1.415 391 I HN 0.531 nan 8.210 nan 0.000 0.492 392 D N 6.924 127.476 120.400 0.254 0.000 2.348 392 D HA 0.027 4.617 4.640 -0.083 0.000 0.259 392 D C 0.981 177.299 176.300 0.030 0.000 1.296 392 D CA 0.110 54.198 54.000 0.145 0.000 0.931 392 D CB 1.194 42.322 40.800 0.546 0.000 1.067 392 D HN 0.286 nan 8.370 nan 0.000 0.503 393 V N 5.027 124.862 119.914 -0.132 0.000 2.295 393 V HA -0.285 3.785 4.120 -0.083 0.000 0.246 393 V C 1.680 177.855 176.094 0.134 0.000 1.049 393 V CA 1.306 63.575 62.300 -0.052 0.000 1.024 393 V CB -0.801 30.933 31.823 -0.148 0.000 0.648 393 V HN 0.590 nan 8.190 nan 0.000 0.447 394 Y N 0.259 120.603 120.300 0.073 0.000 2.333 394 Y HA -0.119 4.381 4.550 -0.083 0.000 0.290 394 Y C 2.305 178.395 175.900 0.316 0.000 1.144 394 Y CA 1.374 59.573 58.100 0.164 0.000 1.228 394 Y CB -0.885 37.604 38.460 0.050 0.000 0.985 394 Y HN 0.381 nan 8.280 nan 0.000 0.542 395 N N -0.184 118.781 118.700 0.442 0.000 2.280 395 N HA -0.047 4.643 4.740 -0.083 0.000 0.192 395 N C -0.050 175.483 175.510 0.039 0.000 1.109 395 N CA 0.188 53.467 53.050 0.381 0.000 0.855 395 N CB 0.051 38.826 38.487 0.479 0.000 0.974 395 N HN -0.040 nan 8.380 nan 0.000 0.482 396 Q N -0.246 119.526 119.800 -0.047 0.000 2.395 396 Q HA -0.175 4.115 4.340 -0.083 0.000 0.326 396 Q C -0.939 174.911 176.000 -0.249 0.000 1.302 396 Q CA 0.806 56.456 55.803 -0.254 0.000 0.949 396 Q CB -2.171 26.165 28.738 -0.670 0.000 1.204 396 Q HN 0.351 nan 8.270 nan 0.000 0.444 397 S N -1.114 114.495 115.700 -0.151 0.000 2.627 397 S HA 0.669 5.090 4.470 -0.083 0.000 0.283 397 S C -0.226 174.170 174.600 -0.341 0.000 1.127 397 S CA -0.707 57.339 58.200 -0.258 0.000 0.863 397 S CB 2.338 65.364 63.200 -0.291 0.000 1.121 397 S HN 0.124 nan 8.310 nan 0.000 0.479 398 T N 2.173 116.444 114.554 -0.473 0.000 2.807 398 T HA 0.680 4.981 4.350 -0.083 0.000 0.279 398 T C -1.581 172.838 174.700 -0.469 0.000 0.993 398 T CA -0.228 61.666 62.100 -0.344 0.000 0.970 398 T CB 0.318 69.055 68.868 -0.217 0.000 0.950 398 T HN 0.447 nan 8.240 nan 0.000 0.441 399 Y N 0.558 120.944 120.300 0.143 0.000 2.553 399 Y HA 0.521 5.023 4.550 -0.081 0.000 0.347 399 Y C 0.609 176.549 175.900 0.067 0.000 1.019 399 Y CA -1.320 56.872 58.100 0.153 0.000 1.032 399 Y CB 1.568 40.166 38.460 0.230 0.000 1.284 399 Y HN 0.668 nan 8.280 nan 0.000 0.466 400 S N 2.731 118.538 115.700 0.178 0.000 2.584 400 S HA 0.720 5.140 4.470 -0.083 0.000 0.273 400 S C -0.477 174.180 174.600 0.096 0.000 1.311 400 S CA -0.671 57.561 58.200 0.053 0.000 1.034 400 S CB 1.173 64.360 63.200 -0.021 0.000 0.939 400 S HN 0.779 nan 8.310 nan 0.000 0.513 401 M N 1.665 121.276 119.600 0.017 0.000 2.371 401 M HA 0.399 4.829 4.480 -0.083 0.000 0.287 401 M C -1.539 174.746 176.300 -0.025 0.000 1.149 401 M CA -0.531 54.786 55.300 0.029 0.000 0.929 401 M CB 1.862 34.375 32.600 -0.146 0.000 1.683 401 M HN 0.706 nan 8.290 nan 0.000 0.470 402 K N 2.622 123.036 120.400 0.024 0.000 2.448 402 K HA 0.027 4.297 4.320 -0.083 0.000 0.278 402 K C 0.748 177.356 176.600 0.014 0.000 1.009 402 K CA -0.295 55.998 56.287 0.010 0.000 0.995 402 K CB 0.796 33.322 32.500 0.042 0.000 0.917 402 K HN 0.578 nan 8.250 nan 0.000 0.481 403 L N 2.986 124.213 121.223 0.007 0.000 2.079 403 L HA -0.219 4.071 4.340 -0.083 0.000 0.210 403 L C 1.659 178.579 176.870 0.083 0.000 1.081 403 L CA 2.005 56.850 54.840 0.009 0.000 0.752 403 L CB -0.496 41.562 42.059 -0.002 0.000 0.896 403 L HN 0.745 nan 8.230 nan 0.000 0.433 404 D N -1.962 118.475 120.400 0.062 0.000 2.144 404 D HA -0.157 4.433 4.640 -0.083 0.000 0.200 404 D C 1.918 178.257 176.300 0.065 0.000 0.978 404 D CA 1.468 55.504 54.000 0.060 0.000 0.833 404 D CB 0.143 40.969 40.800 0.043 0.000 0.961 404 D HN 0.343 nan 8.370 nan 0.000 0.470 405 T N -0.560 114.032 114.554 0.063 0.000 2.777 405 T HA -0.105 4.195 4.350 -0.083 0.000 0.266 405 T C 1.580 176.280 174.700 -0.001 0.000 1.040 405 T CA 0.783 62.908 62.100 0.041 0.000 1.141 405 T CB -0.506 68.406 68.868 0.073 0.000 0.868 405 T HN 0.219 nan 8.240 nan 0.000 0.444 406 F N 2.278 122.163 119.950 -0.108 0.000 2.134 406 F HA -0.070 4.408 4.527 -0.082 0.000 0.299 406 F C 2.562 178.380 175.800 0.030 0.000 1.097 406 F CA 1.281 59.234 58.000 -0.079 0.000 1.264 406 F CB -0.170 38.825 39.000 -0.009 0.000 1.001 406 F HN -0.100 nan 8.300 nan 0.000 0.479 407 R N 0.950 121.560 120.500 0.183 0.000 2.115 407 R HA -0.281 4.010 4.340 -0.083 0.000 0.239 407 R C 2.484 178.809 176.300 0.041 0.000 1.133 407 R CA 2.355 58.522 56.100 0.112 0.000 0.935 407 R CB -0.644 29.711 30.300 0.093 0.000 0.853 407 R HN 0.333 nan 8.270 nan 0.000 0.433 408 K N 0.503 120.912 120.400 0.015 0.000 2.015 408 K HA -0.202 4.068 4.320 -0.083 0.000 0.216 408 K C 2.283 178.858 176.600 -0.043 0.000 1.052 408 K CA 2.096 58.380 56.287 -0.005 0.000 0.937 408 K CB -0.327 32.172 32.500 -0.001 0.000 0.719 408 K HN 0.233 nan 8.250 nan 0.000 0.446 409 L N -0.069 121.089 121.223 -0.108 0.000 2.043 409 L HA -0.210 4.081 4.340 -0.083 0.000 0.212 409 L C 2.550 179.327 176.870 -0.155 0.000 1.075 409 L CA 1.418 56.168 54.840 -0.149 0.000 0.752 409 L CB -0.520 41.382 42.059 -0.263 0.000 0.891 409 L HN 0.224 nan 8.230 nan 0.000 0.432 410 F N 0.543 120.251 119.950 -0.403 0.000 2.134 410 F HA -0.170 4.307 4.527 -0.083 0.000 0.299 410 F C 2.737 178.441 175.800 -0.161 0.000 1.097 410 F CA 1.434 59.229 58.000 -0.343 0.000 1.264 410 F CB -0.109 38.658 39.000 -0.388 0.000 1.001 410 F HN -0.095 nan 8.300 nan 0.000 0.479 411 R N -0.111 120.416 120.500 0.046 0.000 2.189 411 R HA -0.092 4.198 4.340 -0.083 0.000 0.218 411 R C 0.264 176.530 176.300 -0.057 0.000 1.074 411 R CA 0.721 56.825 56.100 0.007 0.000 0.991 411 R CB -1.031 29.296 30.300 0.045 0.000 0.883 411 R HN 0.231 nan 8.270 nan 0.000 0.457 412 D N 1.274 121.633 120.400 -0.069 0.000 2.455 412 D HA 0.011 4.602 4.640 -0.083 0.000 0.234 412 D C 0.163 176.402 176.300 -0.100 0.000 1.224 412 D CA 0.241 54.202 54.000 -0.066 0.000 0.999 412 D CB 0.664 41.437 40.800 -0.045 0.000 1.072 412 D HN -0.058 nan 8.370 nan 0.000 0.514 413 T N 2.456 116.947 114.554 -0.106 0.000 3.055 413 T HA -0.035 4.266 4.350 -0.083 0.000 0.265 413 T C 1.724 176.374 174.700 -0.082 0.000 1.111 413 T CA 0.619 62.643 62.100 -0.127 0.000 1.118 413 T CB 0.431 69.228 68.868 -0.118 0.000 0.909 413 T HN 0.325 nan 8.240 nan 0.000 0.501 414 K N 0.975 121.342 120.400 -0.055 0.000 2.098 414 K HA 0.100 4.370 4.320 -0.083 0.000 0.203 414 K C 0.326 176.911 176.600 -0.025 0.000 1.051 414 K CA 0.580 56.846 56.287 -0.034 0.000 0.957 414 K CB 0.244 32.730 32.500 -0.022 0.000 0.738 414 K HN 0.217 nan 8.250 nan 0.000 0.447 415 N N 1.606 120.292 118.700 -0.023 0.000 2.469 415 N HA 0.162 4.852 4.740 -0.083 0.000 0.253 415 N C -0.871 174.633 175.510 -0.010 0.000 0.970 415 N CA -0.052 52.993 53.050 -0.008 0.000 0.940 415 N CB 1.434 39.924 38.487 0.005 0.000 1.128 415 N HN 0.036 nan 8.380 nan 0.000 0.503 416 R N 2.214 122.710 120.500 -0.006 0.000 2.655 416 R HA 0.194 4.485 4.340 -0.083 0.000 0.261 416 R C -1.548 174.757 176.300 0.008 0.000 1.624 416 R CA -1.015 55.079 56.100 -0.009 0.000 1.655 416 R CB 1.184 31.459 30.300 -0.042 0.000 1.356 416 R HN 0.402 nan 8.270 nan 0.000 0.684 417 P HA -0.139 nan 4.420 nan 0.000 0.215 417 P C 0.249 177.541 177.300 -0.014 0.000 1.157 417 P CA 1.129 64.222 63.100 -0.011 0.000 0.874 417 P CB 0.427 32.115 31.700 -0.020 0.000 0.790 418 L N -0.837 120.342 121.223 -0.074 0.000 2.333 418 L HA 0.416 4.706 4.340 -0.083 0.000 0.269 418 L C 0.290 176.842 176.870 -0.529 0.000 1.010 418 L CA -1.181 53.471 54.840 -0.312 0.000 0.818 418 L CB 1.296 43.161 42.059 -0.322 0.000 1.306 418 L HN -0.118 nan 8.230 nan 0.000 0.430 419 L N 2.277 122.954 121.223 -0.909 0.000 2.309 419 L HA 0.458 4.749 4.340 -0.083 0.000 0.282 419 L C -1.122 175.351 176.870 -0.661 0.000 1.036 419 L CA -0.627 53.834 54.840 -0.632 0.000 0.806 419 L CB 1.121 42.809 42.059 -0.617 0.000 1.220 419 L HN 0.394 nan 8.230 nan 0.000 0.429 420 Y N 1.775 122.042 120.300 -0.054 0.000 2.468 420 Y HA 0.426 4.926 4.550 -0.083 0.000 0.342 420 Y C 0.086 176.149 175.900 0.272 0.000 1.021 420 Y CA -0.742 57.425 58.100 0.111 0.000 1.079 420 Y CB 1.960 40.506 38.460 0.143 0.000 1.226 420 Y HN 0.523 nan 8.280 nan 0.000 0.460 421 N N 2.753 121.691 118.700 0.396 0.000 2.503 421 N HA 0.264 4.955 4.740 -0.083 0.000 0.287 421 N C -1.855 173.713 175.510 0.097 0.000 1.096 421 N CA -0.548 52.624 53.050 0.203 0.000 0.936 421 N CB 1.158 39.691 38.487 0.077 0.000 1.570 421 N HN 0.482 nan 8.380 nan 0.000 0.504 422 F N 3.072 122.951 119.950 -0.118 0.000 2.394 422 F HA 0.439 4.915 4.527 -0.084 0.000 0.340 422 F C 1.135 176.819 175.800 -0.192 0.000 1.105 422 F CA -0.904 56.956 58.000 -0.233 0.000 1.124 422 F CB 0.528 39.255 39.000 -0.454 0.000 1.145 422 F HN 0.343 nan 8.300 nan 0.000 0.505 423 L N 1.411 122.678 121.223 0.074 0.000 1.925 423 L HA -0.169 4.121 4.340 -0.083 0.000 0.232 423 L C 0.717 177.542 176.870 -0.074 0.000 1.089 423 L CA 1.676 56.477 54.840 -0.066 0.000 0.806 423 L CB -0.510 41.478 42.059 -0.119 0.000 0.899 423 L HN 0.781 nan 8.230 nan 0.000 0.435 424 S N -0.606 115.061 115.700 -0.056 0.000 2.511 424 S HA 0.261 4.682 4.470 -0.083 0.000 0.233 424 S C -0.964 173.647 174.600 0.019 0.000 1.104 424 S CA -0.622 57.547 58.200 -0.052 0.000 1.129 424 S CB 0.983 64.064 63.200 -0.199 0.000 1.159 424 S HN 0.186 nan 8.310 nan 0.000 0.451 425 L N 4.401 125.697 121.223 0.122 0.000 2.363 425 L HA 0.484 4.775 4.340 -0.083 0.000 0.286 425 L C 0.133 177.146 176.870 0.239 0.000 1.106 425 L CA 0.495 55.399 54.840 0.107 0.000 0.859 425 L CB 0.062 42.111 42.059 -0.017 0.000 1.223 425 L HN 0.477 nan 8.230 nan 0.000 0.446 426 E N 4.898 125.190 120.200 0.153 0.000 2.146 426 E HA 0.129 4.430 4.350 -0.083 0.000 0.282 426 E C -0.428 176.215 176.600 0.073 0.000 0.989 426 E CA -0.284 56.156 56.400 0.066 0.000 0.799 426 E CB 0.674 30.377 29.700 0.006 0.000 1.088 426 E HN 0.597 nan 8.360 nan 0.000 0.397 427 F N 1.562 121.558 119.950 0.076 0.000 2.698 427 F HA 0.218 4.697 4.527 -0.081 0.000 0.304 427 F C 1.383 177.201 175.800 0.030 0.000 1.108 427 F CA -0.352 57.667 58.000 0.032 0.000 1.263 427 F CB -0.252 38.770 39.000 0.037 0.000 1.013 427 F HN 0.224 nan 8.300 nan 0.000 0.532 428 S N -0.186 115.406 115.700 -0.180 0.000 2.469 428 S HA -0.217 4.203 4.470 -0.083 0.000 0.238 428 S C 1.126 175.730 174.600 0.007 0.000 0.998 428 S CA 1.258 59.394 58.200 -0.107 0.000 0.957 428 S CB -0.657 62.456 63.200 -0.144 0.000 0.764 428 S HN 0.636 nan 8.310 nan 0.000 0.514 429 D N 0.238 120.658 120.400 0.034 0.000 2.398 429 D HA 0.117 4.707 4.640 -0.083 0.000 0.210 429 D C -0.016 176.322 176.300 0.064 0.000 1.094 429 D CA -0.408 53.617 54.000 0.041 0.000 0.839 429 D CB -0.933 39.883 40.800 0.026 0.000 0.963 429 D HN 0.463 nan 8.370 nan 0.000 0.506 430 N N 0.818 119.576 118.700 0.097 0.000 2.420 430 N HA 0.066 4.756 4.740 -0.083 0.000 0.249 430 N C 0.789 176.346 175.510 0.078 0.000 1.033 430 N CA -0.318 52.780 53.050 0.081 0.000 0.944 430 N CB 0.537 39.072 38.487 0.080 0.000 1.113 430 N HN -0.198 nan 8.380 nan 0.000 0.502 431 N N 2.286 121.015 118.700 0.048 0.000 2.205 431 N HA -0.204 4.487 4.740 -0.083 0.000 0.186 431 N C 1.055 176.583 175.510 0.030 0.000 1.015 431 N CA 0.956 54.029 53.050 0.038 0.000 0.862 431 N CB 0.046 38.548 38.487 0.026 0.000 0.986 431 N HN 0.754 nan 8.380 nan 0.000 0.429 432 E N -0.291 119.921 120.200 0.021 0.000 2.042 432 E HA -0.029 4.271 4.350 -0.083 0.000 0.189 432 E C 1.742 178.334 176.600 -0.013 0.000 0.974 432 E CA 0.379 56.780 56.400 0.002 0.000 0.806 432 E CB 0.059 29.758 29.700 -0.002 0.000 0.769 432 E HN -0.050 nan 8.360 nan 0.000 0.451 433 M N 1.947 121.543 119.600 -0.006 0.000 2.082 433 M HA -0.209 4.221 4.480 -0.083 0.000 0.258 433 M C 2.106 178.440 176.300 0.057 0.000 1.069 433 M CA 1.912 57.166 55.300 -0.078 0.000 1.102 433 M CB -0.769 31.797 32.600 -0.058 0.000 1.336 433 M HN 0.131 nan 8.290 nan 0.000 0.404 434 K N -1.148 119.382 120.400 0.217 0.000 2.442 434 K HA -0.120 4.150 4.320 -0.083 0.000 0.198 434 K C 1.126 177.787 176.600 0.102 0.000 1.042 434 K CA 1.130 57.572 56.287 0.258 0.000 0.958 434 K CB -0.188 32.402 32.500 0.149 0.000 0.766 434 K HN 0.254 nan 8.250 nan 0.000 0.474 435 E N 0.744 120.953 120.200 0.016 0.000 2.400 435 E HA 0.040 4.340 4.350 -0.083 0.000 0.195 435 E C 1.879 178.408 176.600 -0.118 0.000 1.012 435 E CA 0.249 56.622 56.400 -0.044 0.000 0.875 435 E CB 0.168 29.841 29.700 -0.045 0.000 0.859 435 E HN 0.335 nan 8.360 nan 0.000 0.498 436 I N 0.756 121.216 120.570 -0.183 0.000 2.406 436 I HA -0.004 4.116 4.170 -0.083 0.000 0.249 436 I C 0.970 176.813 176.117 -0.458 0.000 1.122 436 I CA 0.523 61.608 61.300 -0.359 0.000 1.431 436 I CB -0.591 37.100 38.000 -0.514 0.000 1.087 436 I HN -0.185 nan 8.210 nan 0.000 0.424 437 A N 1.705 124.313 122.820 -0.352 0.000 2.414 437 A HA 0.632 4.903 4.320 -0.083 0.000 0.286 437 A C -0.201 177.387 177.584 0.007 0.000 1.073 437 A CA -0.611 51.225 52.037 -0.334 0.000 0.727 437 A CB 1.489 20.029 19.000 -0.768 0.000 1.215 437 A HN 0.062 nan 8.150 nan 0.000 0.430 438 K N 1.898 122.242 120.400 -0.094 0.000 2.444 438 K HA 0.629 4.899 4.320 -0.083 0.000 0.252 438 K C -3.103 173.303 176.600 -0.324 0.000 0.993 438 K CA -2.046 54.167 56.287 -0.122 0.000 0.847 438 K CB 2.258 34.665 32.500 -0.154 0.000 1.340 438 K HN 0.335 nan 8.250 nan 0.000 0.446 439 P HA 0.164 nan 4.420 nan 0.000 0.275 439 P C -2.564 174.270 177.300 -0.777 0.000 1.228 439 P CA -1.338 61.078 63.100 -1.141 0.000 0.786 439 P CB -0.270 30.882 31.700 -0.914 0.000 0.927 440 P HA -0.072 nan 4.420 nan 0.000 0.264 440 P C 0.926 177.927 177.300 -0.498 0.000 1.179 440 P CA 0.146 62.934 63.100 -0.520 0.000 0.763 440 P CB 0.428 31.858 31.700 -0.451 0.000 0.806 441 R N 4.696 125.022 120.500 -0.289 0.000 2.119 441 R HA -0.228 4.062 4.340 -0.083 0.000 0.246 441 R C 1.908 178.076 176.300 -0.219 0.000 1.146 441 R CA 2.391 58.361 56.100 -0.217 0.000 0.962 441 R CB -1.904 28.325 30.300 -0.119 0.000 0.863 441 R HN 0.595 nan 8.270 nan 0.000 0.442 442 F N -0.857 118.948 119.950 -0.242 0.000 2.171 442 F HA -0.034 4.429 4.527 -0.106 0.000 0.300 442 F C 1.732 177.376 175.800 -0.260 0.000 1.090 442 F CA 1.098 58.972 58.000 -0.210 0.000 1.293 442 F CB -0.933 37.939 39.000 -0.212 0.000 1.013 442 F HN -0.110 nan 8.300 nan 0.000 0.486 443 V N 1.202 120.249 119.914 -1.445 0.000 2.295 443 V HA -0.319 3.752 4.120 -0.083 0.000 0.246 443 V C 2.546 178.211 176.094 -0.714 0.000 1.049 443 V CA 2.442 63.950 62.300 -1.320 0.000 1.024 443 V CB -0.980 29.923 31.823 -1.533 0.000 0.648 443 V HN 0.466 nan 8.190 nan 0.000 0.447 444 Q N -0.476 119.017 119.800 -0.512 0.000 2.170 444 Q HA -0.237 4.053 4.340 -0.083 0.000 0.203 444 Q C 2.161 178.072 176.000 -0.149 0.000 0.976 444 Q CA 1.679 57.315 55.803 -0.278 0.000 0.858 444 Q CB -0.164 28.442 28.738 -0.220 0.000 0.907 444 Q HN 0.707 nan 8.270 nan 0.000 0.433 445 E N 0.379 120.498 120.200 -0.135 0.000 2.285 445 E HA -0.091 4.209 4.350 -0.083 0.000 0.194 445 E C 1.757 178.375 176.600 0.031 0.000 0.997 445 E CA 0.873 57.257 56.400 -0.027 0.000 0.845 445 E CB 0.101 29.806 29.700 0.007 0.000 0.782 445 E HN 0.544 nan 8.360 nan 0.000 0.491 446 I N -2.711 117.864 120.570 0.008 0.000 4.139 446 I HA 0.203 4.323 4.170 -0.083 0.000 0.335 446 I C 0.872 177.105 176.117 0.192 0.000 1.327 446 I CA -0.410 60.970 61.300 0.134 0.000 1.112 446 I CB 0.748 38.869 38.000 0.202 0.000 1.058 446 I HN -0.211 nan 8.210 nan 0.000 0.396 447 S N 1.693 117.445 115.700 0.088 0.000 2.509 447 S HA 0.181 4.601 4.470 -0.083 0.000 0.287 447 S C 1.131 175.867 174.600 0.227 0.000 1.248 447 S CA -0.232 58.080 58.200 0.187 0.000 1.089 447 S CB 0.386 63.633 63.200 0.079 0.000 0.900 447 S HN 0.417 nan 8.310 nan 0.000 0.496 448 M N 4.756 124.492 119.600 0.226 0.000 2.080 448 M HA -0.115 4.315 4.480 -0.083 0.000 0.260 448 M C 2.039 178.521 176.300 0.303 0.000 1.068 448 M CA 1.576 56.978 55.300 0.169 0.000 1.109 448 M CB -0.530 31.981 32.600 -0.149 0.000 1.342 448 M HN 0.627 nan 8.290 nan 0.000 0.405 449 V N 0.781 120.894 119.914 0.331 0.000 2.287 449 V HA -0.282 3.789 4.120 -0.083 0.000 0.248 449 V C 2.070 178.423 176.094 0.432 0.000 1.053 449 V CA 2.206 64.777 62.300 0.451 0.000 1.027 449 V CB -0.961 31.069 31.823 0.345 0.000 0.646 449 V HN 0.522 nan 8.190 nan 0.000 0.447 450 N N 0.297 119.164 118.700 0.278 0.000 2.166 450 N HA -0.211 4.479 4.740 -0.083 0.000 0.186 450 N C 1.855 177.483 175.510 0.196 0.000 1.019 450 N CA 1.384 54.556 53.050 0.204 0.000 0.856 450 N CB -0.274 38.274 38.487 0.101 0.000 0.993 450 N HN 0.281 nan 8.380 nan 0.000 0.426 451 R N 0.284 120.908 120.500 0.208 0.000 2.096 451 R HA 0.078 4.368 4.340 -0.083 0.000 0.235 451 R C 1.853 178.206 176.300 0.089 0.000 1.127 451 R CA 1.292 57.486 56.100 0.158 0.000 0.968 451 R CB -0.520 29.928 30.300 0.247 0.000 0.861 451 R HN 0.357 nan 8.270 nan 0.000 0.440 452 L N -1.948 119.357 121.223 0.137 0.000 2.249 452 L HA 0.115 4.406 4.340 -0.083 0.000 0.207 452 L C 0.514 177.255 176.870 -0.214 0.000 1.090 452 L CA 0.166 54.939 54.840 -0.111 0.000 0.802 452 L CB -0.005 41.915 42.059 -0.232 0.000 0.947 452 L HN 0.179 nan 8.230 nan 0.000 0.453 453 W N 1.341 122.690 121.300 0.082 0.000 2.148 453 W HA 0.328 4.936 4.660 -0.087 0.000 0.288 453 W C -2.427 174.124 176.519 0.054 0.000 0.920 453 W CA -1.885 55.503 57.345 0.073 0.000 1.904 453 W CB 0.202 29.708 29.460 0.077 0.000 2.083 453 W HN -0.127 nan 8.180 nan 0.000 0.398 454 P HA -0.060 nan 4.420 nan 0.000 0.268 454 P C 0.048 177.416 177.300 0.114 0.000 1.205 454 P CA 0.225 63.398 63.100 0.121 0.000 0.771 454 P CB 0.767 32.507 31.700 0.067 0.000 0.858 455 D N 2.432 122.880 120.400 0.080 0.000 2.854 455 D HA -0.048 4.542 4.640 -0.083 0.000 0.243 455 D C -0.366 175.970 176.300 0.061 0.000 1.243 455 D CA 0.916 54.953 54.000 0.062 0.000 0.883 455 D CB 0.015 40.833 40.800 0.031 0.000 1.145 455 D HN -0.109 nan 8.370 nan 0.000 0.555 471 L N 4.197 125.446 121.223 0.044 0.000 2.768 471 L HA -0.155 4.135 4.340 -0.083 0.000 0.566 471 L C -2.654 174.337 176.870 0.201 0.000 1.001 471 L CA -0.412 54.434 54.840 0.009 0.000 1.287 471 L CB -0.366 41.423 42.059 -0.449 0.000 1.674 471 L HN 0.399 nan 8.230 nan 0.000 0.827 472 P HA 0.020 nan 4.420 nan 0.000 0.265 472 P C 0.513 178.043 177.300 0.382 0.000 1.193 472 P CA -0.055 63.191 63.100 0.243 0.000 0.765 472 P CB 0.858 32.656 31.700 0.163 0.000 0.823 473 E N 3.331 123.680 120.200 0.247 0.000 2.204 473 E HA -0.232 4.069 4.350 -0.083 0.000 0.195 473 E C 1.147 177.758 176.600 0.020 0.000 0.990 473 E CA 1.575 58.060 56.400 0.141 0.000 0.821 473 E CB -0.517 29.239 29.700 0.092 0.000 0.750 473 E HN 0.491 nan 8.360 nan 0.000 0.477 474 D N -0.401 120.032 120.400 0.055 0.000 2.363 474 D HA -0.156 4.434 4.640 -0.083 0.000 0.226 474 D C 0.924 177.228 176.300 0.008 0.000 1.020 474 D CA 0.474 54.482 54.000 0.013 0.000 0.892 474 D CB -0.030 40.785 40.800 0.025 0.000 0.900 474 D HN 0.373 nan 8.370 nan 0.000 0.531 475 Q N -0.118 119.720 119.800 0.063 0.000 2.247 475 Q HA 0.143 4.434 4.340 -0.083 0.000 0.211 475 Q C 0.401 176.273 176.000 -0.213 0.000 0.861 475 Q CA -0.410 55.443 55.803 0.083 0.000 0.949 475 Q CB 0.894 29.819 28.738 0.311 0.000 1.115 475 Q HN 0.092 nan 8.270 nan 0.000 0.507 476 R N 2.970 123.096 120.500 -0.624 0.000 2.370 476 R HA 0.124 4.414 4.340 -0.083 0.000 0.309 476 R C -2.410 173.480 176.300 -0.684 0.000 1.059 476 R CA -1.676 53.602 56.100 -1.370 0.000 0.981 476 R CB 0.449 29.985 30.300 -1.274 0.000 0.972 476 R HN -0.120 nan 8.270 nan 0.000 0.437 477 P HA 0.024 nan 4.420 nan 0.000 0.267 477 P C -1.250 175.874 177.300 -0.293 0.000 1.205 477 P CA 0.195 63.082 63.100 -0.354 0.000 0.765 477 P CB 0.612 32.142 31.700 -0.283 0.000 0.828 478 K N 2.789 123.049 120.400 -0.233 0.000 2.432 478 K HA 0.307 4.577 4.320 -0.083 0.000 0.226 478 K C 0.219 176.774 176.600 -0.074 0.000 1.057 478 K CA -0.340 55.859 56.287 -0.148 0.000 1.034 478 K CB -0.010 32.409 32.500 -0.135 0.000 1.561 478 K HN 0.283 nan 8.250 nan 0.000 0.492 479 V N -0.821 119.096 119.914 0.005 0.000 3.440 479 V HA 0.209 4.279 4.120 -0.083 0.000 0.301 479 V C 0.838 177.098 176.094 0.276 0.000 1.555 479 V CA -0.305 62.104 62.300 0.183 0.000 1.095 479 V CB 0.565 32.535 31.823 0.246 0.000 0.936 479 V HN 0.487 nan 8.190 nan 0.000 0.452 480 E N 0.961 121.249 120.200 0.147 0.000 2.478 480 E HA 0.195 4.495 4.350 -0.083 0.000 0.194 480 E C 0.471 177.068 176.600 -0.004 0.000 1.045 480 E CA 0.242 56.739 56.400 0.161 0.000 0.868 480 E CB 0.319 30.114 29.700 0.157 0.000 0.885 480 E HN 0.771 nan 8.360 nan 0.000 0.505 481 Q N 0.567 120.248 119.800 -0.199 0.000 2.533 481 Q HA 0.250 4.540 4.340 -0.083 0.000 0.251 481 Q C -1.351 174.277 176.000 -0.620 0.000 0.966 481 Q CA -0.514 54.977 55.803 -0.520 0.000 0.714 481 Q CB 1.027 29.261 28.738 -0.841 0.000 1.284 481 Q HN 0.109 nan 8.270 nan 0.000 0.478 482 F N -1.333 118.546 119.950 -0.119 0.000 2.556 482 F HA 0.838 5.310 4.527 -0.092 0.000 0.327 482 F C -0.426 175.551 175.800 0.295 0.000 1.059 482 F CA -1.416 56.614 58.000 0.050 0.000 0.953 482 F CB 1.071 40.088 39.000 0.028 0.000 1.227 482 F HN 0.317 nan 8.300 nan 0.000 0.478 483 C N 3.824 123.433 119.300 0.516 0.000 2.417 483 C HA 0.881 5.291 4.460 -0.083 0.000 0.324 483 C C -1.048 174.017 174.990 0.126 0.000 1.240 483 C CA -0.600 58.444 59.018 0.044 0.000 1.632 483 C CB 0.371 28.069 27.740 -0.071 0.000 2.241 483 C HN 0.810 nan 8.230 nan 0.000 0.499 484 L N 5.414 126.539 121.223 -0.164 0.000 2.386 484 L HA 0.850 5.141 4.340 -0.083 0.000 0.271 484 L C 0.094 176.590 176.870 -0.622 0.000 0.993 484 L CA -0.180 54.467 54.840 -0.323 0.000 0.819 484 L CB 1.620 43.597 42.059 -0.137 0.000 1.294 484 L HN 0.873 nan 8.230 nan 0.000 0.414 485 A N 1.254 123.353 122.820 -1.201 0.000 2.393 485 A HA 0.978 5.249 4.320 -0.083 0.000 0.306 485 A C -0.370 176.952 177.584 -0.437 0.000 1.050 485 A CA -0.187 51.335 52.037 -0.858 0.000 0.724 485 A CB 1.714 20.039 19.000 -1.125 0.000 1.248 485 A HN 0.791 nan 8.150 nan 0.000 0.424 486 G N 1.108 109.933 108.800 0.041 0.000 2.719 486 G HA2 0.559 4.469 3.960 -0.083 0.000 0.298 486 G HA3 0.559 4.469 3.960 -0.083 0.000 0.298 486 G C -0.666 174.445 174.900 0.352 0.000 1.411 486 G CA -0.698 44.525 45.100 0.204 0.000 0.991 486 G HN 0.653 nan 8.290 nan 0.000 0.509 487 M N 1.368 121.113 119.600 0.241 0.000 2.291 487 M HA 0.504 4.934 4.480 -0.083 0.000 0.324 487 M C 0.914 177.228 176.300 0.025 0.000 1.148 487 M CA -0.496 54.835 55.300 0.053 0.000 1.104 487 M CB 1.577 34.157 32.600 -0.033 0.000 1.483 487 M HN 0.629 nan 8.290 nan 0.000 0.467 488 A N 1.169 123.970 122.820 -0.031 0.000 2.520 488 A HA 0.447 4.717 4.320 -0.083 0.000 0.245 488 A C 1.093 178.702 177.584 0.040 0.000 1.072 488 A CA 0.536 52.580 52.037 0.012 0.000 0.761 488 A CB -0.770 18.220 19.000 -0.016 0.000 1.004 488 A HN 1.215 nan 8.150 nan 0.000 0.499 489 G N 1.844 110.701 108.800 0.094 0.000 2.132 489 G HA2 -0.173 3.738 3.960 -0.083 0.000 0.234 489 G HA3 -0.173 3.738 3.960 -0.083 0.000 0.234 489 G C 0.361 175.361 174.900 0.166 0.000 0.989 489 G CA 0.256 45.442 45.100 0.143 0.000 0.676 489 G HN 1.080 nan 8.290 nan 0.000 0.522 490 S N -0.315 115.467 115.700 0.136 0.000 2.545 490 S HA 0.577 4.997 4.470 -0.083 0.000 0.275 490 S C -0.519 174.221 174.600 0.232 0.000 1.299 490 S CA -0.209 58.071 58.200 0.132 0.000 1.048 490 S CB 1.148 64.397 63.200 0.081 0.000 0.938 490 S HN 0.625 nan 8.310 nan 0.000 0.496 491 Y N 2.096 122.450 120.300 0.090 0.000 2.361 491 Y HA 0.420 4.922 4.550 -0.080 0.000 0.337 491 Y C -0.444 175.460 175.900 0.008 0.000 0.965 491 Y CA -0.499 57.653 58.100 0.086 0.000 1.091 491 Y CB 1.359 39.903 38.460 0.140 0.000 1.182 491 Y HN 0.509 nan 8.280 nan 0.000 0.450 492 T N 6.147 120.318 114.554 -0.638 0.000 2.779 492 T HA 0.177 4.477 4.350 -0.083 0.000 0.280 492 T C -0.911 173.171 174.700 -1.030 0.000 0.987 492 T CA -0.518 61.211 62.100 -0.618 0.000 0.966 492 T CB 0.740 69.388 68.868 -0.366 0.000 0.933 492 T HN 0.579 nan 8.240 nan 0.000 0.442 493 D N 1.160 121.154 120.400 -0.676 0.000 2.358 493 D HA 0.256 4.847 4.640 -0.083 0.000 0.244 493 D C -0.027 176.173 176.300 -0.167 0.000 1.163 493 D CA -0.876 52.884 54.000 -0.399 0.000 0.945 493 D CB 0.470 41.309 40.800 0.065 0.000 1.152 493 D HN 0.313 nan 8.370 nan 0.000 0.451 494 F N 2.150 122.100 119.950 -0.001 0.000 2.635 494 F HA 0.074 4.546 4.527 -0.091 0.000 0.379 494 F C 1.191 176.974 175.800 -0.028 0.000 1.094 494 F CA 0.991 58.931 58.000 -0.101 0.000 1.300 494 F CB 0.221 39.132 39.000 -0.149 0.000 1.035 494 F HN 0.289 nan 8.300 nan 0.000 0.581 495 H N -0.390 118.515 119.070 -0.276 0.000 2.932 495 H HA 0.681 5.191 4.556 -0.077 0.000 0.307 495 H C -1.945 173.062 175.328 -0.535 0.000 1.391 495 H CA -1.202 54.656 56.048 -0.317 0.000 1.130 495 H CB 0.732 30.339 29.762 -0.258 0.000 1.836 495 H HN 0.302 nan 8.280 nan 0.000 0.522 496 V N 1.427 121.155 119.914 -0.309 0.000 2.555 496 V HA 0.159 4.230 4.120 -0.083 0.000 0.302 496 V C -0.304 175.795 176.094 0.008 0.000 1.038 496 V CA -0.764 61.396 62.300 -0.234 0.000 0.887 496 V CB 1.564 33.210 31.823 -0.294 0.000 0.991 496 V HN 0.668 nan 8.190 nan 0.000 0.434 497 D N 3.741 124.190 120.400 0.082 0.000 2.455 497 D HA 0.188 4.778 4.640 -0.083 0.000 0.241 497 D C 0.116 176.440 176.300 0.040 0.000 1.138 497 D CA 0.101 54.102 54.000 0.001 0.000 0.877 497 D CB 0.391 41.188 40.800 -0.005 0.000 1.187 497 D HN 0.372 nan 8.370 nan 0.000 0.451 498 F N -0.308 119.787 119.950 0.241 0.000 2.629 498 F HA 0.299 4.777 4.527 -0.081 0.000 0.377 498 F C 1.574 177.563 175.800 0.316 0.000 1.101 498 F CA -0.988 57.166 58.000 0.256 0.000 1.301 498 F CB -0.675 38.474 39.000 0.247 0.000 1.062 498 F HN 0.490 nan 8.300 nan 0.000 0.583 499 G N 0.893 109.950 108.800 0.429 0.000 2.155 499 G HA2 0.091 4.001 3.960 -0.083 0.000 0.257 499 G HA3 0.091 4.001 3.960 -0.083 0.000 0.257 499 G C 1.083 176.062 174.900 0.132 0.000 0.983 499 G CA 0.455 45.634 45.100 0.132 0.000 0.676 499 G HN 2.506 nan 8.290 nan 0.000 0.528 500 G N -0.945 107.941 108.800 0.144 0.000 2.283 500 G HA2 0.071 3.982 3.960 -0.083 0.000 0.280 500 G HA3 0.071 3.982 3.960 -0.083 0.000 0.280 500 G C 0.697 175.650 174.900 0.088 0.000 1.029 500 G CA 1.363 46.526 45.100 0.105 0.000 0.840 500 G HN 2.390 nan 8.290 nan 0.000 0.505 501 S N -0.734 115.059 115.700 0.155 0.000 2.580 501 S HA 0.718 5.138 4.470 -0.083 0.000 0.274 501 S C 0.680 175.257 174.600 -0.039 0.000 1.329 501 S CA 0.203 58.469 58.200 0.111 0.000 1.036 501 S CB 1.870 65.302 63.200 0.386 0.000 0.919 501 S HN 0.670 nan 8.310 nan 0.000 0.515 502 S N 0.642 116.176 115.700 -0.276 0.000 2.669 502 S HA 0.691 5.112 4.470 -0.083 0.000 0.270 502 S C 0.010 174.331 174.600 -0.465 0.000 1.225 502 S CA -0.598 57.325 58.200 -0.463 0.000 0.991 502 S CB 0.947 63.712 63.200 -0.725 0.000 0.987 502 S HN 1.192 nan 8.310 nan 0.000 0.552 503 V N -0.214 119.643 119.914 -0.094 0.000 2.971 503 V HA 0.734 4.805 4.120 -0.083 0.000 0.309 503 V C -1.325 175.053 176.094 0.474 0.000 1.130 503 V CA -1.270 61.165 62.300 0.225 0.000 0.964 503 V CB 0.895 32.809 31.823 0.151 0.000 1.029 503 V HN 0.904 nan 8.190 nan 0.000 0.427 504 Y N 1.483 122.039 120.300 0.428 0.000 2.487 504 Y HA 0.892 5.386 4.550 -0.093 0.000 0.337 504 Y C -1.351 174.738 175.900 0.315 0.000 1.076 504 Y CA -1.770 56.498 58.100 0.281 0.000 1.115 504 Y CB 1.963 40.497 38.460 0.123 0.000 1.235 504 Y HN 0.765 nan 8.280 nan 0.000 0.468 505 Y N 2.888 123.272 120.300 0.140 0.000 2.274 505 Y HA 0.270 4.775 4.550 -0.076 0.000 0.323 505 Y C -1.714 174.281 175.900 0.158 0.000 1.171 505 Y CA -0.893 57.252 58.100 0.076 0.000 1.163 505 Y CB 0.731 39.208 38.460 0.027 0.000 1.183 505 Y HN 0.994 nan 8.280 nan 0.000 0.424 506 H N 5.788 124.856 119.070 -0.003 0.000 2.504 506 H HA 0.518 5.023 4.556 -0.085 0.000 0.322 506 H C -0.737 174.570 175.328 -0.035 0.000 1.055 506 H CA -0.690 55.372 56.048 0.023 0.000 1.231 506 H CB 0.806 30.611 29.762 0.071 0.000 1.417 506 H HN 0.502 nan 8.280 nan 0.000 0.472 507 I N 7.815 128.110 120.570 -0.459 0.000 2.311 507 I HA -0.073 4.047 4.170 -0.083 0.000 0.297 507 I C 1.073 176.957 176.117 -0.388 0.000 1.131 507 I CA -0.051 61.062 61.300 -0.311 0.000 1.289 507 I CB 0.080 37.992 38.000 -0.148 0.000 1.446 507 I HN 0.670 nan 8.210 nan 0.000 0.524 508 L N 6.278 127.417 121.223 -0.139 0.000 2.109 508 L HA 0.082 4.373 4.340 -0.083 0.000 0.207 508 L C 0.872 177.770 176.870 0.046 0.000 1.086 508 L CA 1.705 56.567 54.840 0.036 0.000 0.760 508 L CB -0.191 42.033 42.059 0.275 0.000 0.910 508 L HN 0.593 nan 8.230 nan 0.000 0.437 509 K N -1.156 119.270 120.400 0.043 0.000 2.535 509 K HA 0.525 4.795 4.320 -0.083 0.000 0.251 509 K C -0.277 176.358 176.600 0.058 0.000 0.942 509 K CA -0.002 56.323 56.287 0.064 0.000 0.798 509 K CB 1.091 33.654 32.500 0.106 0.000 1.267 509 K HN 0.279 nan 8.250 nan 0.000 0.434 510 G N 2.478 111.312 108.800 0.057 0.000 2.501 510 G HA2 -0.131 3.780 3.960 -0.083 0.000 0.213 510 G HA3 -0.131 3.780 3.960 -0.083 0.000 0.213 510 G C -1.220 173.716 174.900 0.061 0.000 1.158 510 G CA 0.003 45.143 45.100 0.067 0.000 1.079 510 G HN 0.725 nan 8.290 nan 0.000 0.586 511 E N -0.483 119.768 120.200 0.084 0.000 2.400 511 E HA 0.553 4.853 4.350 -0.083 0.000 0.285 511 E C -1.499 175.187 176.600 0.144 0.000 1.005 511 E CA -0.870 55.589 56.400 0.098 0.000 0.816 511 E CB 1.221 30.970 29.700 0.081 0.000 1.220 511 E HN 0.449 nan 8.360 nan 0.000 0.426 512 K N 3.304 123.817 120.400 0.189 0.000 2.426 512 K HA 0.560 4.830 4.320 -0.083 0.000 0.251 512 K C -0.782 175.955 176.600 0.227 0.000 0.941 512 K CA -0.698 55.742 56.287 0.255 0.000 0.808 512 K CB 1.762 34.549 32.500 0.480 0.000 1.265 512 K HN 0.512 nan 8.250 nan 0.000 0.432 513 I N 2.662 123.323 120.570 0.151 0.000 2.382 513 I HA 0.297 4.418 4.170 -0.083 0.000 0.286 513 I C -0.650 175.366 176.117 -0.168 0.000 1.002 513 I CA -0.806 60.501 61.300 0.011 0.000 1.135 513 I CB 0.665 38.631 38.000 -0.056 0.000 1.288 513 I HN 0.266 nan 8.210 nan 0.000 0.448 514 F N 5.483 125.249 119.950 -0.306 0.000 2.394 514 F HA 0.375 4.850 4.527 -0.085 0.000 0.340 514 F C -0.211 175.354 175.800 -0.391 0.000 1.105 514 F CA -0.422 57.416 58.000 -0.270 0.000 1.124 514 F CB 0.686 39.597 39.000 -0.148 0.000 1.145 514 F HN 0.232 nan 8.300 nan 0.000 0.505 515 Y N 4.500 124.986 120.300 0.310 0.000 2.356 515 Y HA 0.559 5.059 4.550 -0.083 0.000 0.334 515 Y C 0.131 176.299 175.900 0.447 0.000 0.958 515 Y CA -1.124 57.223 58.100 0.411 0.000 1.196 515 Y CB 0.787 39.568 38.460 0.534 0.000 1.137 515 Y HN 0.398 nan 8.280 nan 0.000 0.485 516 I N 0.119 121.022 120.570 0.555 0.000 2.785 516 I HA 1.089 5.209 4.170 -0.083 0.000 0.302 516 I C -0.980 175.456 176.117 0.532 0.000 1.069 516 I CA -1.215 60.415 61.300 0.550 0.000 1.045 516 I CB 2.530 40.811 38.000 0.469 0.000 1.236 516 I HN 0.520 nan 8.210 nan 0.000 0.429 517 A N 3.227 126.336 122.820 0.483 0.000 2.455 517 A HA 0.863 5.134 4.320 -0.083 0.000 0.300 517 A C -0.298 177.184 177.584 -0.169 0.000 1.040 517 A CA -0.479 51.697 52.037 0.232 0.000 0.697 517 A CB 1.367 20.477 19.000 0.184 0.000 1.265 517 A HN 1.307 nan 8.150 nan 0.000 0.407 518 A N 2.833 125.336 122.820 -0.528 0.000 2.483 518 A HA 0.559 4.829 4.320 -0.083 0.000 0.238 518 A C -1.950 175.200 177.584 -0.723 0.000 1.070 518 A CA -0.865 50.461 52.037 -1.185 0.000 0.770 518 A CB -0.354 18.220 19.000 -0.710 0.000 1.008 518 A HN 0.540 nan 8.150 nan 0.000 0.497 519 P HA 0.076 nan 4.420 nan 0.000 0.228 519 P C 0.187 177.023 177.300 -0.772 0.000 1.748 519 P CA 0.032 62.734 63.100 -0.664 0.000 0.909 519 P CB -1.095 30.264 31.700 -0.568 0.000 1.882 520 T N -3.142 111.107 114.554 -0.509 0.000 2.868 520 T HA 0.142 4.443 4.350 -0.083 0.000 0.292 520 T C 1.334 175.791 174.700 -0.404 0.000 1.028 520 T CA -0.432 61.441 62.100 -0.380 0.000 1.059 520 T CB 1.298 70.039 68.868 -0.212 0.000 0.991 520 T HN 0.114 nan 8.240 nan 0.000 0.531 521 E N 0.386 120.416 120.200 -0.284 0.000 2.130 521 E HA -0.266 4.035 4.350 -0.083 0.000 0.196 521 E C 2.051 178.633 176.600 -0.030 0.000 0.998 521 E CA 1.554 57.858 56.400 -0.160 0.000 0.806 521 E CB -0.085 29.561 29.700 -0.090 0.000 0.738 521 E HN 0.760 nan 8.360 nan 0.000 0.459 522 Q N 1.243 121.023 119.800 -0.034 0.000 2.046 522 Q HA -0.129 4.161 4.340 -0.083 0.000 0.200 522 Q C 1.688 177.739 176.000 0.085 0.000 0.975 522 Q CA 1.581 57.397 55.803 0.021 0.000 0.836 522 Q CB -0.155 28.581 28.738 -0.004 0.000 0.896 522 Q HN 0.130 nan 8.270 nan 0.000 0.428 523 N N -0.345 118.402 118.700 0.079 0.000 2.149 523 N HA -0.129 4.561 4.740 -0.083 0.000 0.188 523 N C 1.357 177.078 175.510 0.352 0.000 1.019 523 N CA 1.051 54.217 53.050 0.193 0.000 0.857 523 N CB -0.423 38.137 38.487 0.122 0.000 0.997 523 N HN 0.223 nan 8.380 nan 0.000 0.426 524 F N 1.430 121.390 119.950 0.017 0.000 2.134 524 F HA -0.020 4.443 4.527 -0.106 0.000 0.299 524 F C 2.399 178.252 175.800 0.089 0.000 1.097 524 F CA 0.403 58.434 58.000 0.051 0.000 1.264 524 F CB -1.144 37.863 39.000 0.011 0.000 1.001 524 F HN 0.009 nan 8.300 nan 0.000 0.479 525 A N 0.007 122.978 122.820 0.252 0.000 1.865 525 A HA -0.092 4.178 4.320 -0.083 0.000 0.217 525 A C 2.504 180.173 177.584 0.141 0.000 1.191 525 A CA 2.180 54.305 52.037 0.147 0.000 0.623 525 A CB -1.369 17.689 19.000 0.096 0.000 0.826 525 A HN 0.303 nan 8.150 nan 0.000 0.444 526 A N -1.287 121.645 122.820 0.187 0.000 1.851 526 A HA -0.184 4.086 4.320 -0.083 0.000 0.216 526 A C 2.206 179.984 177.584 0.324 0.000 1.195 526 A CA 1.899 54.079 52.037 0.239 0.000 0.622 526 A CB -1.074 18.085 19.000 0.264 0.000 0.831 526 A HN 0.846 nan 8.150 nan 0.000 0.444 527 Y N 0.547 120.934 120.300 0.144 0.000 2.165 527 Y HA -0.280 4.230 4.550 -0.066 0.000 0.286 527 Y C 2.585 178.430 175.900 -0.092 0.000 1.155 527 Y CA 2.393 60.361 58.100 -0.220 0.000 1.164 527 Y CB -0.503 37.638 38.460 -0.532 0.000 0.978 527 Y HN 0.544 nan 8.280 nan 0.000 0.513 528 Q N 0.067 119.797 119.800 -0.117 0.000 2.135 528 Q HA -0.217 4.074 4.340 -0.083 0.000 0.204 528 Q C 2.108 178.007 176.000 -0.169 0.000 0.981 528 Q CA 1.775 57.467 55.803 -0.185 0.000 0.856 528 Q CB -0.363 28.349 28.738 -0.043 0.000 0.902 528 Q HN 0.584 nan 8.270 nan 0.000 0.425 529 A N -0.035 122.748 122.820 -0.063 0.000 2.021 529 A HA -0.139 4.131 4.320 -0.083 0.000 0.216 529 A C 1.925 179.484 177.584 -0.042 0.000 1.163 529 A CA 0.960 52.974 52.037 -0.038 0.000 0.676 529 A CB -0.741 18.268 19.000 0.015 0.000 0.818 529 A HN 0.647 nan 8.150 nan 0.000 0.453 530 H N -0.460 118.533 119.070 -0.129 0.000 2.462 530 H HA -0.007 4.500 4.556 -0.083 0.000 0.292 530 H C 1.343 176.549 175.328 -0.202 0.000 1.049 530 H CA 1.432 57.419 56.048 -0.101 0.000 1.334 530 H CB 0.245 30.022 29.762 0.025 0.000 1.404 530 H HN 0.429 nan 8.280 nan 0.000 0.544 531 E N 0.000 119.957 120.200 -0.406 0.000 2.190 531 E HA -0.049 4.252 4.350 -0.083 0.000 0.191 531 E C 2.016 178.449 176.600 -0.278 0.000 0.978 531 E CA 1.216 57.363 56.400 -0.422 0.000 0.839 531 E CB 0.159 29.544 29.700 -0.525 0.000 0.787 531 E HN 0.606 nan 8.360 nan 0.000 0.473 532 T N -1.758 112.664 114.554 -0.220 0.000 3.081 532 T HA 0.076 4.376 4.350 -0.083 0.000 0.250 532 T C 1.154 175.776 174.700 -0.129 0.000 1.100 532 T CA -0.069 61.942 62.100 -0.149 0.000 1.038 532 T CB 0.198 68.996 68.868 -0.116 0.000 0.962 532 T HN -0.089 nan 8.240 nan 0.000 0.516 533 S N 2.573 118.181 115.700 -0.154 0.000 2.533 533 S HA 0.242 4.663 4.470 -0.083 0.000 0.282 533 S C -1.469 173.053 174.600 -0.130 0.000 1.304 533 S CA -1.173 56.952 58.200 -0.124 0.000 1.063 533 S CB 0.955 64.082 63.200 -0.123 0.000 0.881 533 S HN 0.098 nan 8.310 nan 0.000 0.493 534 P HA 0.035 nan 4.420 nan 0.000 0.223 534 P C 0.075 177.336 177.300 -0.065 0.000 1.151 534 P CA 0.374 63.432 63.100 -0.070 0.000 0.787 534 P CB -0.094 31.577 31.700 -0.048 0.000 0.788 535 D N -0.431 119.929 120.400 -0.067 0.000 2.419 535 D HA 0.028 4.619 4.640 -0.083 0.000 0.236 535 D C 1.083 177.346 176.300 -0.062 0.000 1.165 535 D CA 1.085 55.055 54.000 -0.049 0.000 0.882 535 D CB 0.501 41.285 40.800 -0.026 0.000 1.201 535 D HN 0.019 nan 8.370 nan 0.000 0.443 536 T N -1.739 112.798 114.554 -0.029 0.000 3.252 536 T HA 0.057 4.357 4.350 -0.083 0.000 0.295 536 T C 0.899 175.584 174.700 -0.025 0.000 0.897 536 T CA 0.488 62.579 62.100 -0.014 0.000 0.905 536 T CB -0.414 68.448 68.868 -0.011 0.000 1.202 536 T HN 0.409 nan 8.240 nan 0.000 0.592 537 T N -1.020 113.538 114.554 0.007 0.000 3.003 537 T HA 0.305 4.606 4.350 -0.083 0.000 0.261 537 T C 0.404 175.179 174.700 0.125 0.000 1.003 537 T CA -0.044 62.075 62.100 0.031 0.000 0.917 537 T CB 0.355 69.243 68.868 0.033 0.000 1.084 537 T HN 0.240 nan 8.240 nan 0.000 0.522 538 T N 2.440 117.092 114.554 0.163 0.000 2.767 538 T HA 0.386 4.687 4.350 -0.083 0.000 0.284 538 T C -1.249 173.682 174.700 0.385 0.000 0.973 538 T CA -0.637 61.618 62.100 0.259 0.000 0.996 538 T CB 0.828 69.826 68.868 0.217 0.000 0.927 538 T HN 0.409 nan 8.240 nan 0.000 0.456 539 W N 5.205 126.639 121.300 0.223 0.000 2.356 539 W HA 0.301 4.914 4.660 -0.078 0.000 0.311 539 W C 0.804 177.390 176.519 0.113 0.000 1.328 539 W CA -1.842 55.656 57.345 0.255 0.000 1.251 539 W CB -0.062 29.651 29.460 0.422 0.000 1.280 539 W HN 0.767 nan 8.180 nan 0.000 0.524 540 F N 4.846 124.421 119.950 -0.625 0.000 2.154 540 F HA -0.128 4.350 4.527 -0.082 0.000 0.301 540 F C 2.006 177.221 175.800 -0.976 0.000 1.087 540 F CA 2.617 59.966 58.000 -1.086 0.000 1.274 540 F CB -0.617 37.428 39.000 -1.591 0.000 1.009 540 F HN 0.456 nan 8.300 nan 0.000 0.485 541 G N -0.371 107.540 108.800 -1.482 0.000 2.485 541 G HA2 -0.292 3.618 3.960 -0.083 0.000 0.221 541 G HA3 -0.292 3.618 3.960 -0.083 0.000 0.221 541 G C 1.261 175.879 174.900 -0.469 0.000 1.115 541 G CA 1.173 45.569 45.100 -1.173 0.000 0.751 541 G HN 0.378 nan 8.290 nan 0.000 0.567 542 D N 0.023 120.329 120.400 -0.156 0.000 2.323 542 D HA 0.017 4.607 4.640 -0.083 0.000 0.209 542 D C 2.109 178.353 176.300 -0.093 0.000 0.973 542 D CA 0.408 54.450 54.000 0.071 0.000 0.874 542 D CB 0.103 41.074 40.800 0.285 0.000 0.930 542 D HN 0.628 nan 8.370 nan 0.000 0.521 543 I N -3.119 117.283 120.570 -0.280 0.000 3.856 543 I HA 0.483 4.603 4.170 -0.083 0.000 0.330 543 I C 0.842 176.702 176.117 -0.427 0.000 1.546 543 I CA -0.373 60.774 61.300 -0.256 0.000 1.132 543 I CB 0.696 38.599 38.000 -0.161 0.000 1.157 543 I HN -0.243 nan 8.210 nan 0.000 0.440 544 A N 1.276 123.744 122.820 -0.586 0.000 2.545 544 A HA 0.232 4.503 4.320 -0.083 0.000 0.277 544 A C 1.003 178.409 177.584 -0.297 0.000 1.301 544 A CA -0.243 51.400 52.037 -0.657 0.000 0.935 544 A CB -0.413 17.904 19.000 -1.139 0.000 1.093 544 A HN 0.521 nan 8.150 nan 0.000 0.519 545 N N -0.723 117.863 118.700 -0.191 0.000 2.708 545 N HA -0.233 4.458 4.740 -0.083 0.000 0.249 545 N C 0.918 176.387 175.510 -0.068 0.000 1.097 545 N CA 1.857 54.849 53.050 -0.097 0.000 0.710 545 N CB -1.593 36.850 38.487 -0.073 0.000 1.032 545 N HN 1.560 nan 8.380 nan 0.000 0.551 546 G N -2.394 106.363 108.800 -0.072 0.000 2.162 546 G HA2 -0.229 3.682 3.960 -0.083 0.000 0.260 546 G HA3 -0.229 3.682 3.960 -0.083 0.000 0.260 546 G C 1.037 175.943 174.900 0.010 0.000 0.976 546 G CA 1.064 46.157 45.100 -0.011 0.000 0.655 546 G HN 1.317 nan 8.290 nan 0.000 0.533 547 A N -0.760 122.045 122.820 -0.025 0.000 2.168 547 A HA 0.501 4.771 4.320 -0.083 0.000 0.215 547 A C 1.333 178.973 177.584 0.093 0.000 1.152 547 A CA 1.427 53.477 52.037 0.022 0.000 0.716 547 A CB 0.177 19.178 19.000 0.002 0.000 0.794 547 A HN 1.061 nan 8.150 nan 0.000 0.465 548 V N 2.467 122.433 119.914 0.087 0.000 2.432 548 V HA 0.240 4.310 4.120 -0.083 0.000 0.271 548 V C -0.269 176.006 176.094 0.301 0.000 1.046 548 V CA -0.339 62.090 62.300 0.214 0.000 0.945 548 V CB 1.006 32.919 31.823 0.150 0.000 0.992 548 V HN 0.316 nan 8.190 nan 0.000 0.471 549 K N 4.593 125.207 120.400 0.357 0.000 2.267 549 K HA 0.587 4.857 4.320 -0.083 0.000 0.246 549 K C -0.483 176.339 176.600 0.370 0.000 0.954 549 K CA -0.920 55.561 56.287 0.324 0.000 0.824 549 K CB 2.321 34.975 32.500 0.257 0.000 1.167 549 K HN 0.495 nan 8.250 nan 0.000 0.431 550 R N 0.814 121.495 120.500 0.301 0.000 2.346 550 R HA 0.489 4.779 4.340 -0.083 0.000 0.311 550 R C -1.269 175.098 176.300 0.112 0.000 0.983 550 R CA -0.595 55.646 56.100 0.234 0.000 0.880 550 R CB 1.295 31.759 30.300 0.273 0.000 1.100 550 R HN 0.356 nan 8.270 nan 0.000 0.453 551 V N 5.767 125.705 119.914 0.039 0.000 2.623 551 V HA 0.367 4.438 4.120 -0.083 0.000 0.304 551 V C -1.130 174.975 176.094 0.019 0.000 1.054 551 V CA -0.634 61.682 62.300 0.026 0.000 0.882 551 V CB 2.178 34.001 31.823 -0.001 0.000 1.002 551 V HN 0.520 nan 8.190 nan 0.000 0.424 552 V N 8.107 128.038 119.914 0.028 0.000 2.407 552 V HA 0.518 4.588 4.120 -0.083 0.000 0.278 552 V C -0.272 175.847 176.094 0.042 0.000 1.037 552 V CA -0.361 61.967 62.300 0.046 0.000 0.900 552 V CB 1.288 33.139 31.823 0.046 0.000 0.983 552 V HN 0.704 nan 8.190 nan 0.000 0.459 553 I N 5.365 125.975 120.570 0.068 0.000 2.355 553 I HA 0.480 4.601 4.170 -0.083 0.000 0.288 553 I C 0.203 176.359 176.117 0.064 0.000 0.999 553 I CA -0.196 61.135 61.300 0.051 0.000 1.163 553 I CB 1.255 39.283 38.000 0.046 0.000 1.316 553 I HN 0.489 nan 8.210 nan 0.000 0.454 554 K N 3.274 123.697 120.400 0.038 0.000 2.240 554 K HA 0.415 4.685 4.320 -0.083 0.000 0.237 554 K C -0.016 176.587 176.600 0.006 0.000 1.027 554 K CA -0.876 55.430 56.287 0.033 0.000 0.937 554 K CB 0.686 33.205 32.500 0.031 0.000 1.171 554 K HN 0.608 nan 8.250 nan 0.000 0.479 555 E N -0.006 120.197 120.200 0.004 0.000 2.413 555 E HA 0.030 4.331 4.350 -0.083 0.000 0.263 555 E C 0.422 177.000 176.600 -0.038 0.000 1.015 555 E CA 0.908 57.293 56.400 -0.025 0.000 0.916 555 E CB 0.156 29.860 29.700 0.007 0.000 0.947 555 E HN 0.670 nan 8.360 nan 0.000 0.440 556 G N 3.095 111.829 108.800 -0.110 0.000 2.234 556 G HA2 -0.315 3.595 3.960 -0.083 0.000 0.260 556 G HA3 -0.315 3.595 3.960 -0.083 0.000 0.260 556 G C 0.136 175.042 174.900 0.010 0.000 0.987 556 G CA 0.547 45.631 45.100 -0.027 0.000 0.625 556 G HN 0.585 nan 8.290 nan 0.000 0.532 557 Q N 0.016 119.777 119.800 -0.064 0.000 2.193 557 Q HA 0.684 4.974 4.340 -0.083 0.000 0.246 557 Q C -0.598 175.421 176.000 0.031 0.000 0.959 557 Q CA -0.127 55.684 55.803 0.015 0.000 0.904 557 Q CB 1.561 30.308 28.738 0.015 0.000 1.238 557 Q HN 0.180 nan 8.270 nan 0.000 0.469 558 T N 1.265 115.871 114.554 0.088 0.000 2.916 558 T HA 0.469 4.769 4.350 -0.083 0.000 0.298 558 T C -1.548 173.184 174.700 0.052 0.000 1.031 558 T CA -0.583 61.597 62.100 0.134 0.000 0.993 558 T CB 1.117 70.076 68.868 0.151 0.000 1.045 558 T HN 0.277 nan 8.240 nan 0.000 0.454 559 L N 3.946 125.214 121.223 0.075 0.000 2.322 559 L HA 0.706 4.997 4.340 -0.083 0.000 0.281 559 L C -1.543 175.365 176.870 0.063 0.000 1.014 559 L CA -0.641 54.186 54.840 -0.022 0.000 0.815 559 L CB 1.058 42.979 42.059 -0.231 0.000 1.247 559 L HN 0.593 nan 8.230 nan 0.000 0.421 560 L N 6.726 128.010 121.223 0.102 0.000 2.342 560 L HA 0.560 4.851 4.340 -0.083 0.000 0.276 560 L C -0.855 176.267 176.870 0.419 0.000 0.997 560 L CA -0.322 54.712 54.840 0.324 0.000 0.838 560 L CB 1.461 43.657 42.059 0.229 0.000 1.224 560 L HN 0.489 nan 8.230 nan 0.000 0.416 561 I N 5.240 125.967 120.570 0.261 0.000 2.389 561 I HA 0.442 4.563 4.170 -0.083 0.000 0.288 561 I C -2.160 173.808 176.117 -0.248 0.000 0.999 561 I CA -1.812 59.445 61.300 -0.071 0.000 1.129 561 I CB 2.290 40.148 38.000 -0.238 0.000 1.288 561 I HN 0.341 nan 8.210 nan 0.000 0.444 562 P HA 0.263 nan 4.420 nan 0.000 0.297 562 P C -0.585 176.587 177.300 -0.212 0.000 1.307 562 P CA -0.495 62.031 63.100 -0.958 0.000 0.773 562 P CB 0.774 31.598 31.700 -1.459 0.000 1.265 563 A N -0.839 121.898 122.820 -0.138 0.000 2.511 563 A HA 0.417 4.687 4.320 -0.083 0.000 0.242 563 A C 1.398 179.048 177.584 0.108 0.000 1.069 563 A CA 0.947 52.978 52.037 -0.010 0.000 0.763 563 A CB -1.707 17.261 19.000 -0.053 0.000 1.001 563 A HN 0.884 nan 8.150 nan 0.000 0.498 564 G N 0.719 109.605 108.800 0.144 0.000 2.217 564 G HA2 -0.247 3.664 3.960 -0.083 0.000 0.246 564 G HA3 -0.247 3.664 3.960 -0.083 0.000 0.246 564 G C 0.041 175.051 174.900 0.184 0.000 0.990 564 G CA 0.161 45.389 45.100 0.213 0.000 0.627 564 G HN 0.820 nan 8.290 nan 0.000 0.522 565 W N 1.303 122.636 121.300 0.055 0.000 2.347 565 W HA 0.547 4.988 4.660 -0.365 0.000 0.333 565 W C 1.098 177.675 176.519 0.096 0.000 1.383 565 W CA -0.137 57.249 57.345 0.068 0.000 1.283 565 W CB 0.215 29.684 29.460 0.014 0.000 1.253 565 W HN 0.151 nan 8.180 nan 0.000 0.563 566 I N 6.213 126.890 120.570 0.179 0.000 2.395 566 I HA 0.168 4.289 4.170 -0.083 0.000 0.289 566 I C 0.353 176.601 176.117 0.218 0.000 1.023 566 I CA -0.343 60.925 61.300 -0.053 0.000 1.350 566 I CB 0.494 38.338 38.000 -0.260 0.000 1.409 566 I HN 0.399 nan 8.210 nan 0.000 0.507 567 H N 4.599 123.622 119.070 -0.078 0.000 3.038 567 H HA 0.778 5.284 4.556 -0.084 0.000 0.362 567 H C -1.835 173.268 175.328 -0.375 0.000 1.167 567 H CA -1.162 54.861 56.048 -0.041 0.000 1.197 567 H CB 1.124 30.890 29.762 0.006 0.000 1.840 567 H HN 0.608 nan 8.280 nan 0.000 0.540 568 A N 1.993 124.533 122.820 -0.467 0.000 2.354 568 A HA 0.717 4.987 4.320 -0.083 0.000 0.321 568 A C -0.876 176.507 177.584 -0.334 0.000 1.125 568 A CA -0.689 50.943 52.037 -0.675 0.000 0.799 568 A CB 1.807 20.067 19.000 -1.232 0.000 1.293 568 A HN 0.433 nan 8.150 nan 0.000 0.452 569 V N 1.414 121.073 119.914 -0.424 0.000 2.623 569 V HA 0.465 4.535 4.120 -0.083 0.000 0.304 569 V C -1.042 175.018 176.094 -0.055 0.000 1.054 569 V CA -0.411 61.646 62.300 -0.404 0.000 0.882 569 V CB 1.350 32.743 31.823 -0.717 0.000 1.002 569 V HN 0.851 nan 8.190 nan 0.000 0.424 570 L N 4.235 125.603 121.223 0.243 0.000 2.307 570 L HA 0.766 5.057 4.340 -0.083 0.000 0.284 570 L C 0.245 177.253 176.870 0.229 0.000 1.023 570 L CA 0.534 55.615 54.840 0.402 0.000 0.810 570 L CB 2.094 44.587 42.059 0.723 0.000 1.231 570 L HN 0.728 nan 8.230 nan 0.000 0.423 571 T N 6.527 121.202 114.554 0.202 0.000 3.042 571 T HA 0.329 4.629 4.350 -0.083 0.000 0.356 571 T C -2.120 172.667 174.700 0.145 0.000 1.233 571 T CA -0.863 61.330 62.100 0.154 0.000 1.038 571 T CB 0.859 69.802 68.868 0.124 0.000 1.089 571 T HN 0.496 nan 8.240 nan 0.000 0.531 572 P HA 0.071 nan 4.420 nan 0.000 0.226 572 P C 0.035 177.380 177.300 0.075 0.000 1.153 572 P CA 0.429 63.596 63.100 0.112 0.000 0.777 572 P CB 0.404 32.164 31.700 0.101 0.000 0.794 573 V N -0.358 119.599 119.914 0.073 0.000 2.932 573 V HA 0.180 4.250 4.120 -0.083 0.000 0.307 573 V C -0.773 175.352 176.094 0.052 0.000 1.147 573 V CA -0.980 61.347 62.300 0.046 0.000 0.951 573 V CB 2.333 34.187 31.823 0.051 0.000 1.031 573 V HN -0.262 nan 8.190 nan 0.000 0.426 574 D N 2.538 122.939 120.400 0.003 0.000 2.583 574 D HA 0.280 4.871 4.640 -0.083 0.000 0.232 574 D C -0.063 176.345 176.300 0.180 0.000 1.128 574 D CA 0.999 55.013 54.000 0.022 0.000 0.859 574 D CB 0.616 41.290 40.800 -0.210 0.000 1.169 574 D HN 0.540 nan 8.370 nan 0.000 0.481 575 S N 1.074 116.950 115.700 0.294 0.000 2.564 575 S HA 0.650 5.070 4.470 -0.083 0.000 0.274 575 S C -1.181 173.480 174.600 0.101 0.000 1.124 575 S CA -0.779 57.526 58.200 0.176 0.000 0.869 575 S CB 2.022 65.289 63.200 0.112 0.000 1.105 575 S HN 0.323 nan 8.310 nan 0.000 0.472 576 L N 2.592 123.829 121.223 0.024 0.000 2.409 576 L HA 0.828 5.118 4.340 -0.083 0.000 0.272 576 L C -1.586 175.221 176.870 -0.104 0.000 0.980 576 L CA -0.336 54.455 54.840 -0.082 0.000 0.826 576 L CB 1.549 43.601 42.059 -0.012 0.000 1.268 576 L HN 0.522 nan 8.230 nan 0.000 0.407 577 V N 4.825 124.590 119.914 -0.249 0.000 2.876 577 V HA 0.558 4.629 4.120 -0.083 0.000 0.312 577 V C -0.992 174.871 176.094 -0.385 0.000 1.085 577 V CA -0.519 61.617 62.300 -0.273 0.000 0.945 577 V CB 2.142 33.717 31.823 -0.414 0.000 1.017 577 V HN 0.538 nan 8.190 nan 0.000 0.428 578 F N 1.659 121.554 119.950 -0.092 0.000 2.495 578 F HA 0.892 5.368 4.527 -0.086 0.000 0.327 578 F C 0.695 176.372 175.800 -0.205 0.000 1.103 578 F CA -0.097 57.889 58.000 -0.024 0.000 0.949 578 F CB 2.376 41.418 39.000 0.070 0.000 1.142 578 F HN 0.680 nan 8.300 nan 0.000 0.457 579 G N 0.318 108.887 108.800 -0.385 0.000 2.663 579 G HA2 0.680 4.590 3.960 -0.083 0.000 0.299 579 G HA3 0.680 4.590 3.960 -0.083 0.000 0.299 579 G C -1.434 172.054 174.900 -2.353 0.000 1.372 579 G CA -0.518 43.883 45.100 -1.164 0.000 0.781 579 G HN 0.951 nan 8.290 nan 0.000 0.491 580 G N -0.828 106.656 108.800 -2.193 0.000 2.616 580 G HA2 0.505 4.416 3.960 -0.083 0.000 0.294 580 G HA3 0.505 4.416 3.960 -0.083 0.000 0.294 580 G C -1.807 173.136 174.900 0.071 0.000 1.489 580 G CA -0.858 43.605 45.100 -1.061 0.000 0.836 580 G HN 0.646 nan 8.290 nan 0.000 0.527 581 N N -0.571 118.424 118.700 0.493 0.000 2.405 581 N HA 0.837 5.528 4.740 -0.083 0.000 0.299 581 N C -0.740 175.199 175.510 0.716 0.000 1.075 581 N CA -0.486 52.909 53.050 0.575 0.000 0.884 581 N CB 1.726 40.590 38.487 0.630 0.000 1.194 581 N HN 0.603 nan 8.380 nan 0.000 0.491 582 F N -1.200 119.023 119.950 0.454 0.000 2.645 582 F HA 0.636 5.139 4.527 -0.039 0.000 0.310 582 F C -1.709 174.320 175.800 0.381 0.000 1.102 582 F CA -1.287 56.965 58.000 0.420 0.000 0.952 582 F CB 1.192 40.382 39.000 0.316 0.000 1.326 582 F HN 0.057 nan 8.300 nan 0.000 0.456 583 L N 2.091 123.566 121.223 0.420 0.000 2.325 583 L HA 0.679 4.970 4.340 -0.083 0.000 0.278 583 L C -0.994 176.068 176.870 0.320 0.000 1.023 583 L CA -0.803 54.134 54.840 0.163 0.000 0.811 583 L CB 1.949 43.931 42.059 -0.129 0.000 1.249 583 L HN 0.981 nan 8.230 nan 0.000 0.431 584 H N 0.334 119.491 119.070 0.146 0.000 3.012 584 H HA 0.303 4.772 4.556 -0.146 0.000 0.367 584 H C -0.070 175.309 175.328 0.084 0.000 1.211 584 H CA -1.012 55.140 56.048 0.174 0.000 1.139 584 H CB 1.254 31.252 29.762 0.393 0.000 1.838 584 H HN 0.270 nan 8.280 nan 0.000 0.550 585 L N 2.174 123.445 121.223 0.080 0.000 2.131 585 L HA 0.071 4.362 4.340 -0.083 0.000 0.210 585 L C 2.329 179.224 176.870 0.042 0.000 1.092 585 L CA 2.322 57.156 54.840 -0.011 0.000 0.759 585 L CB -0.904 41.177 42.059 0.036 0.000 0.903 585 L HN 1.084 nan 8.230 nan 0.000 0.435 586 G N -1.387 107.545 108.800 0.219 0.000 2.535 586 G HA2 -0.233 3.677 3.960 -0.083 0.000 0.218 586 G HA3 -0.233 3.677 3.960 -0.083 0.000 0.218 586 G C 1.076 176.029 174.900 0.087 0.000 1.122 586 G CA 0.553 45.802 45.100 0.247 0.000 0.769 586 G HN 0.413 nan 8.290 nan 0.000 0.549 587 N N -0.551 118.022 118.700 -0.211 0.000 2.291 587 N HA 0.155 4.846 4.740 -0.083 0.000 0.244 587 N C 1.328 176.733 175.510 -0.175 0.000 1.216 587 N CA -0.413 52.502 53.050 -0.227 0.000 0.879 587 N CB 0.762 38.989 38.487 -0.432 0.000 1.167 587 N HN 0.165 nan 8.380 nan 0.000 0.515 588 L N 0.968 122.115 121.223 -0.127 0.000 2.042 588 L HA -0.082 4.208 4.340 -0.083 0.000 0.210 588 L C 1.760 178.592 176.870 -0.063 0.000 1.076 588 L CA 1.980 56.765 54.840 -0.093 0.000 0.749 588 L CB -0.094 41.914 42.059 -0.085 0.000 0.893 588 L HN 0.169 nan 8.230 nan 0.000 0.432 589 E N -1.188 118.978 120.200 -0.056 0.000 2.051 589 E HA -0.287 4.013 4.350 -0.083 0.000 0.192 589 E C 2.114 178.693 176.600 -0.036 0.000 0.991 589 E CA 1.728 58.101 56.400 -0.044 0.000 0.799 589 E CB -0.249 29.428 29.700 -0.038 0.000 0.748 589 E HN 0.460 nan 8.360 nan 0.000 0.449 590 M N 0.829 120.405 119.600 -0.039 0.000 2.175 590 M HA -0.162 4.269 4.480 -0.083 0.000 0.264 590 M C 1.800 178.111 176.300 0.018 0.000 1.063 590 M CA 1.636 56.923 55.300 -0.021 0.000 1.119 590 M CB 0.120 32.698 32.600 -0.037 0.000 1.377 590 M HN -0.031 nan 8.290 nan 0.000 0.415 591 Q N -0.813 118.989 119.800 0.004 0.000 2.050 591 Q HA -0.180 4.110 4.340 -0.083 0.000 0.202 591 Q C 1.992 178.040 176.000 0.080 0.000 0.980 591 Q CA 1.755 57.596 55.803 0.063 0.000 0.840 591 Q CB -0.298 28.487 28.738 0.078 0.000 0.898 591 Q HN 0.426 nan 8.270 nan 0.000 0.424 592 M N 0.400 120.015 119.600 0.027 0.000 2.080 592 M HA -0.162 4.268 4.480 -0.083 0.000 0.260 592 M C 1.991 178.069 176.300 -0.370 0.000 1.068 592 M CA 1.668 56.906 55.300 -0.105 0.000 1.109 592 M CB -1.025 31.514 32.600 -0.101 0.000 1.342 592 M HN 0.154 nan 8.290 nan 0.000 0.405 593 R N -0.510 119.906 120.500 -0.139 0.000 2.094 593 R HA -0.156 4.134 4.340 -0.083 0.000 0.239 593 R C 2.244 178.602 176.300 0.097 0.000 1.137 593 R CA 1.741 57.849 56.100 0.013 0.000 0.943 593 R CB -0.907 29.454 30.300 0.102 0.000 0.850 593 R HN 0.236 nan 8.270 nan 0.000 0.433 594 V N 0.201 120.197 119.914 0.136 0.000 2.343 594 V HA -0.278 3.792 4.120 -0.083 0.000 0.247 594 V C 2.015 178.110 176.094 0.003 0.000 1.051 594 V CA 1.775 64.122 62.300 0.078 0.000 1.036 594 V CB -0.696 31.170 31.823 0.071 0.000 0.654 594 V HN 0.322 nan 8.190 nan 0.000 0.451 595 Y N 1.145 121.306 120.300 -0.232 0.000 2.165 595 Y HA -0.276 4.221 4.550 -0.088 0.000 0.286 595 Y C 2.710 178.519 175.900 -0.153 0.000 1.155 595 Y CA 1.976 59.867 58.100 -0.348 0.000 1.164 595 Y CB -0.615 37.542 38.460 -0.505 0.000 0.978 595 Y HN 0.420 nan 8.280 nan 0.000 0.513 596 H N -0.811 118.213 119.070 -0.076 0.000 2.353 596 H HA -0.139 4.373 4.556 -0.074 0.000 0.300 596 H C 2.310 177.551 175.328 -0.145 0.000 1.090 596 H CA 1.480 57.436 56.048 -0.153 0.000 1.327 596 H CB -1.028 28.724 29.762 -0.016 0.000 1.383 596 H HN 0.410 nan 8.280 nan 0.000 0.508 597 L N 1.535 122.783 121.223 0.041 0.000 2.013 597 L HA -0.203 4.087 4.340 -0.083 0.000 0.212 597 L C 2.087 178.911 176.870 -0.076 0.000 1.073 597 L CA 1.826 56.650 54.840 -0.026 0.000 0.753 597 L CB -0.547 41.447 42.059 -0.109 0.000 0.890 597 L HN 0.199 nan 8.230 nan 0.000 0.432 598 E N -0.635 119.508 120.200 -0.094 0.000 2.058 598 E HA -0.231 4.070 4.350 -0.083 0.000 0.194 598 E C 1.936 178.399 176.600 -0.228 0.000 0.997 598 E CA 1.359 57.706 56.400 -0.089 0.000 0.801 598 E CB -0.245 29.416 29.700 -0.065 0.000 0.746 598 E HN 0.559 nan 8.360 nan 0.000 0.450 599 N N 0.707 119.201 118.700 -0.343 0.000 2.104 599 N HA -0.154 4.537 4.740 -0.083 0.000 0.190 599 N C 1.681 177.064 175.510 -0.213 0.000 1.024 599 N CA 1.344 54.179 53.050 -0.359 0.000 0.853 599 N CB -0.404 37.822 38.487 -0.436 0.000 1.008 599 N HN 0.154 nan 8.380 nan 0.000 0.424 600 A N 1.068 123.798 122.820 -0.150 0.000 1.898 600 A HA -0.034 4.237 4.320 -0.083 0.000 0.216 600 A C 2.334 179.863 177.584 -0.092 0.000 1.181 600 A CA 0.892 52.868 52.037 -0.101 0.000 0.620 600 A CB -0.605 18.355 19.000 -0.066 0.000 0.819 600 A HN 0.210 nan 8.150 nan 0.000 0.442 601 I N -1.186 119.332 120.570 -0.087 0.000 2.315 601 I HA -0.207 3.913 4.170 -0.083 0.000 0.248 601 I C 2.668 178.749 176.117 -0.061 0.000 1.117 601 I CA 1.425 62.680 61.300 -0.075 0.000 1.404 601 I CB -0.298 37.664 38.000 -0.063 0.000 1.071 601 I HN 0.356 nan 8.210 nan 0.000 0.419 602 R N 1.601 122.061 120.500 -0.067 0.000 2.083 602 R HA -0.205 4.085 4.340 -0.083 0.000 0.237 602 R C 2.256 178.513 176.300 -0.072 0.000 1.137 602 R CA 1.669 57.734 56.100 -0.059 0.000 0.951 602 R CB -0.068 30.145 30.300 -0.145 0.000 0.851 602 R HN 0.249 nan 8.270 nan 0.000 0.434 603 K N -0.138 120.207 120.400 -0.091 0.000 2.152 603 K HA -0.220 4.051 4.320 -0.083 0.000 0.206 603 K C 2.034 178.596 176.600 -0.063 0.000 1.048 603 K CA 1.792 58.032 56.287 -0.078 0.000 0.933 603 K CB -0.056 32.395 32.500 -0.082 0.000 0.721 603 K HN 0.291 nan 8.250 nan 0.000 0.447 604 E N 0.795 120.957 120.200 -0.064 0.000 2.112 604 E HA -0.072 4.228 4.350 -0.083 0.000 0.190 604 E C -0.178 176.387 176.600 -0.058 0.000 0.979 604 E CA 0.600 56.964 56.400 -0.060 0.000 0.814 604 E CB 0.310 29.970 29.700 -0.066 0.000 0.762 604 E HN 0.249 nan 8.360 nan 0.000 0.460 605 I N -1.590 118.945 120.570 -0.059 0.000 2.499 605 I HA 0.368 4.489 4.170 -0.083 0.000 0.288 605 I C -0.454 175.633 176.117 -0.049 0.000 1.048 605 I CA -0.977 60.289 61.300 -0.057 0.000 1.062 605 I CB 1.943 39.901 38.000 -0.069 0.000 1.238 605 I HN -0.240 nan 8.210 nan 0.000 0.426 606 R N 3.583 124.054 120.500 -0.048 0.000 3.268 606 R HA 0.312 4.602 4.340 -0.083 0.000 0.217 606 R C -0.179 176.087 176.300 -0.058 0.000 1.568 606 R CA 0.172 56.243 56.100 -0.048 0.000 1.322 606 R CB 0.137 30.409 30.300 -0.046 0.000 1.280 606 R HN 0.821 nan 8.270 nan 0.000 0.667 607 S N 2.424 118.089 115.700 -0.058 0.000 2.256 607 S HA 0.142 4.563 4.470 -0.083 0.000 0.210 607 S C -0.421 174.124 174.600 -0.091 0.000 1.329 607 S CA -0.621 57.531 58.200 -0.079 0.000 1.267 607 S CB 0.493 63.646 63.200 -0.078 0.000 1.086 607 S HN 0.491 nan 8.310 nan 0.000 0.468 608 E N 1.775 121.911 120.200 -0.107 0.000 2.379 608 E HA 0.096 4.396 4.350 -0.083 0.000 0.209 608 E C 0.983 177.399 176.600 -0.307 0.000 1.284 608 E CA 0.064 56.390 56.400 -0.125 0.000 1.333 608 E CB -0.202 29.445 29.700 -0.088 0.000 1.307 608 E HN 0.711 nan 8.360 nan 0.000 0.441 609 E N 0.186 120.220 120.200 -0.276 0.000 2.358 609 E HA -0.025 4.275 4.350 -0.083 0.000 0.195 609 E C 0.227 176.765 176.600 -0.103 0.000 1.010 609 E CA 0.325 56.555 56.400 -0.283 0.000 0.856 609 E CB 0.198 29.800 29.700 -0.165 0.000 0.795 609 E HN 0.192 nan 8.360 nan 0.000 0.504 610 K N 1.000 121.311 120.400 -0.149 0.000 2.440 610 K HA 0.064 4.334 4.320 -0.083 0.000 0.270 610 K C -0.366 176.094 176.600 -0.234 0.000 0.980 610 K CA 0.161 56.306 56.287 -0.237 0.000 0.953 610 K CB 0.476 32.735 32.500 -0.400 0.000 0.925 610 K HN -0.085 nan 8.250 nan 0.000 0.497 611 F N 2.407 122.114 119.950 -0.406 0.000 2.482 611 F HA 0.343 4.818 4.527 -0.087 0.000 0.331 611 F C -1.092 174.480 175.800 -0.380 0.000 1.115 611 F CA -0.657 57.184 58.000 -0.264 0.000 0.955 611 F CB 0.761 39.732 39.000 -0.049 0.000 1.136 611 F HN 0.362 nan 8.300 nan 0.000 0.452 612 Y N 4.153 124.078 120.300 -0.625 0.000 2.587 612 Y HA 0.367 4.864 4.550 -0.088 0.000 0.337 612 Y C -0.653 174.758 175.900 -0.814 0.000 1.065 612 Y CA -1.282 56.580 58.100 -0.397 0.000 1.126 612 Y CB 1.046 39.395 38.460 -0.185 0.000 1.279 612 Y HN 0.523 nan 8.280 nan 0.000 0.489 613 F N 4.542 124.300 119.950 -0.321 0.000 2.571 613 F HA 0.154 4.635 4.527 -0.077 0.000 0.390 613 F C -2.086 173.550 175.800 -0.272 0.000 1.043 613 F CA -1.765 55.993 58.000 -0.403 0.000 1.164 613 F CB 0.235 39.294 39.000 0.099 0.000 1.049 613 F HN 0.172 nan 8.300 nan 0.000 0.552 614 P HA -0.073 nan 4.420 nan 0.000 0.261 614 P C -0.508 176.804 177.300 0.021 0.000 1.183 614 P CA 0.539 63.465 63.100 -0.290 0.000 0.761 614 P CB 0.293 31.794 31.700 -0.332 0.000 0.785 615 N N 1.293 120.049 118.700 0.094 0.000 2.727 615 N HA -0.243 4.448 4.740 -0.083 0.000 0.249 615 N C 0.488 176.186 175.510 0.313 0.000 1.048 615 N CA 0.437 53.600 53.050 0.189 0.000 0.714 615 N CB -1.790 36.798 38.487 0.169 0.000 0.959 615 N HN 0.401 nan 8.380 nan 0.000 0.544 616 F N 1.199 121.258 119.950 0.182 0.000 2.025 616 F HA -0.257 4.212 4.527 -0.096 0.000 0.297 616 F C 2.123 178.024 175.800 0.168 0.000 1.132 616 F CA 2.288 60.364 58.000 0.126 0.000 1.191 616 F CB -0.038 38.852 39.000 -0.184 0.000 0.963 616 F HN 0.253 nan 8.300 nan 0.000 0.481 617 E N -0.152 120.100 120.200 0.086 0.000 2.077 617 E HA -0.233 4.068 4.350 -0.083 0.000 0.193 617 E C 2.098 178.988 176.600 0.484 0.000 0.989 617 E CA 1.271 57.698 56.400 0.045 0.000 0.800 617 E CB -0.541 29.008 29.700 -0.251 0.000 0.746 617 E HN 0.382 nan 8.360 nan 0.000 0.452 618 L N 1.718 123.199 121.223 0.429 0.000 2.012 618 L HA -0.180 4.110 4.340 -0.083 0.000 0.210 618 L C 2.231 179.353 176.870 0.420 0.000 1.073 618 L CA 1.433 56.557 54.840 0.473 0.000 0.748 618 L CB -0.687 41.565 42.059 0.322 0.000 0.891 618 L HN 0.184 nan 8.230 nan 0.000 0.431 619 L N -1.071 120.345 121.223 0.321 0.000 1.997 619 L HA -0.370 3.920 4.340 -0.083 0.000 0.216 619 L C 2.477 179.381 176.870 0.056 0.000 1.074 619 L CA 2.115 57.082 54.840 0.212 0.000 0.763 619 L CB -0.471 41.614 42.059 0.043 0.000 0.890 619 L HN 0.446 nan 8.230 nan 0.000 0.434 620 H N -1.938 117.152 119.070 0.033 0.000 2.389 620 H HA -0.158 4.345 4.556 -0.089 0.000 0.299 620 H C 1.719 177.035 175.328 -0.020 0.000 1.081 620 H CA 2.411 58.420 56.048 -0.064 0.000 1.345 620 H CB -0.327 29.328 29.762 -0.177 0.000 1.393 620 H HN 0.483 nan 8.280 nan 0.000 0.520 621 W N 0.038 121.499 121.300 0.269 0.000 2.355 621 W HA -0.183 4.431 4.660 -0.077 0.000 0.309 621 W C 2.106 178.692 176.519 0.112 0.000 1.206 621 W CA 0.520 57.976 57.345 0.185 0.000 1.284 621 W CB -0.158 29.414 29.460 0.187 0.000 1.145 621 W HN 0.139 nan 8.180 nan 0.000 0.502 622 M N -1.286 118.502 119.600 0.313 0.000 2.159 622 M HA -0.208 4.222 4.480 -0.083 0.000 0.263 622 M C 1.879 178.212 176.300 0.055 0.000 1.063 622 M CA 1.430 56.809 55.300 0.131 0.000 1.110 622 M CB -1.864 30.757 32.600 0.035 0.000 1.374 622 M HN 0.161 nan 8.290 nan 0.000 0.411 623 Y N 0.457 120.741 120.300 -0.026 0.000 2.200 623 Y HA -0.254 4.253 4.550 -0.071 0.000 0.290 623 Y C 2.636 178.507 175.900 -0.050 0.000 1.137 623 Y CA 1.918 59.977 58.100 -0.069 0.000 1.163 623 Y CB -0.183 38.207 38.460 -0.118 0.000 0.988 623 Y HN 0.160 nan 8.280 nan 0.000 0.518 624 M N 0.445 120.123 119.600 0.130 0.000 2.080 624 M HA -0.201 4.229 4.480 -0.083 0.000 0.260 624 M C 2.327 178.632 176.300 0.009 0.000 1.068 624 M CA 1.839 57.169 55.300 0.050 0.000 1.109 624 M CB -0.583 32.016 32.600 -0.002 0.000 1.342 624 M HN 0.156 nan 8.290 nan 0.000 0.405 625 R N -0.403 120.122 120.500 0.041 0.000 2.061 625 R HA -0.136 4.154 4.340 -0.083 0.000 0.230 625 R C 1.700 177.951 176.300 -0.081 0.000 1.140 625 R CA 2.057 58.166 56.100 0.015 0.000 0.940 625 R CB -0.536 29.804 30.300 0.067 0.000 0.839 625 R HN 0.429 nan 8.270 nan 0.000 0.429 626 N N -0.304 118.306 118.700 -0.149 0.000 2.270 626 N HA -0.071 4.619 4.740 -0.083 0.000 0.181 626 N C 1.548 176.896 175.510 -0.271 0.000 1.016 626 N CA 1.006 53.912 53.050 -0.240 0.000 0.870 626 N CB 0.143 38.447 38.487 -0.306 0.000 0.979 626 N HN 0.071 nan 8.380 nan 0.000 0.431 627 V N -0.241 119.466 119.914 -0.346 0.000 2.784 627 V HA 0.082 4.152 4.120 -0.083 0.000 0.231 627 V C 1.909 177.870 176.094 -0.221 0.000 1.128 627 V CA 0.281 62.334 62.300 -0.411 0.000 1.178 627 V CB -0.405 30.848 31.823 -0.950 0.000 0.943 627 V HN 0.029 nan 8.190 nan 0.000 0.500 628 L N 0.044 121.171 121.223 -0.160 0.000 1.973 628 L HA -0.094 4.197 4.340 -0.083 0.000 0.208 628 L C 2.399 179.266 176.870 -0.005 0.000 1.073 628 L CA 1.653 56.479 54.840 -0.024 0.000 0.746 628 L CB -1.572 40.511 42.059 0.040 0.000 0.891 628 L HN 0.234 nan 8.230 nan 0.000 0.433 629 L N -0.094 121.124 121.223 -0.008 0.000 2.085 629 L HA -0.345 3.946 4.340 -0.083 0.000 0.218 629 L C 2.588 179.458 176.870 -0.000 0.000 1.080 629 L CA 2.143 56.989 54.840 0.009 0.000 0.776 629 L CB -0.305 41.759 42.059 0.007 0.000 0.891 629 L HN 0.506 nan 8.230 nan 0.000 0.437 630 E N -0.703 119.476 120.200 -0.035 0.000 2.051 630 E HA -0.240 4.061 4.350 -0.083 0.000 0.192 630 E C 2.170 178.757 176.600 -0.021 0.000 0.991 630 E CA 0.964 57.340 56.400 -0.041 0.000 0.799 630 E CB 0.166 29.819 29.700 -0.079 0.000 0.748 630 E HN 0.246 nan 8.360 nan 0.000 0.449 631 K N 0.621 121.012 120.400 -0.015 0.000 2.026 631 K HA -0.125 4.146 4.320 -0.083 0.000 0.208 631 K C 2.151 178.773 176.600 0.036 0.000 1.048 631 K CA 1.067 57.360 56.287 0.009 0.000 0.929 631 K CB -0.479 32.035 32.500 0.023 0.000 0.713 631 K HN 0.306 nan 8.250 nan 0.000 0.439 632 I N 0.749 121.360 120.570 0.068 0.000 2.208 632 I HA -0.285 3.835 4.170 -0.083 0.000 0.245 632 I C 2.094 178.242 176.117 0.052 0.000 1.097 632 I CA 1.428 62.789 61.300 0.102 0.000 1.363 632 I CB -0.703 37.397 38.000 0.166 0.000 1.051 632 I HN 0.145 nan 8.210 nan 0.000 0.413 633 T N 0.312 114.888 114.554 0.035 0.000 2.708 633 T HA -0.170 4.130 4.350 -0.083 0.000 0.266 633 T C 1.753 176.455 174.700 0.004 0.000 1.037 633 T CA 1.419 63.529 62.100 0.018 0.000 1.146 633 T CB -0.283 68.592 68.868 0.011 0.000 0.865 633 T HN 0.408 nan 8.240 nan 0.000 0.435 634 E N 1.179 121.378 120.200 -0.002 0.000 2.070 634 E HA -0.150 4.150 4.350 -0.083 0.000 0.197 634 E C 2.569 179.162 176.600 -0.013 0.000 1.004 634 E CA 1.142 57.536 56.400 -0.009 0.000 0.805 634 E CB -0.280 29.412 29.700 -0.012 0.000 0.744 634 E HN 0.479 nan 8.360 nan 0.000 0.451 635 A N 1.699 124.512 122.820 -0.012 0.000 1.908 635 A HA -0.236 4.034 4.320 -0.083 0.000 0.218 635 A C 1.890 179.451 177.584 -0.037 0.000 1.181 635 A CA 1.638 53.658 52.037 -0.028 0.000 0.627 635 A CB -0.479 18.499 19.000 -0.036 0.000 0.818 635 A HN 0.138 nan 8.150 nan 0.000 0.445 636 N N -0.077 118.607 118.700 -0.026 0.000 2.084 636 N HA -0.155 4.535 4.740 -0.083 0.000 0.190 636 N C 1.879 177.376 175.510 -0.022 0.000 1.030 636 N CA 1.643 54.677 53.050 -0.027 0.000 0.849 636 N CB -0.568 37.914 38.487 -0.009 0.000 1.012 636 N HN 0.668 nan 8.380 nan 0.000 0.423 637 Q N 0.245 120.036 119.800 -0.015 0.000 2.234 637 Q HA -0.167 4.123 4.340 -0.083 0.000 0.206 637 Q C 1.046 177.036 176.000 -0.017 0.000 0.980 637 Q CA 1.365 57.160 55.803 -0.013 0.000 0.869 637 Q CB -0.090 28.642 28.738 -0.010 0.000 0.912 637 Q HN 0.682 nan 8.270 nan 0.000 0.436 638 E N -1.134 119.053 120.200 -0.021 0.000 2.476 638 E HA 0.219 4.520 4.350 -0.083 0.000 0.196 638 E C 0.613 177.195 176.600 -0.029 0.000 1.029 638 E CA 0.273 56.659 56.400 -0.023 0.000 0.896 638 E CB 0.514 30.201 29.700 -0.021 0.000 1.012 638 E HN 0.203 nan 8.360 nan 0.000 0.475 639 G N 1.082 109.861 108.800 -0.035 0.000 2.221 639 G HA2 -0.291 3.619 3.960 -0.083 0.000 0.265 639 G HA3 -0.291 3.619 3.960 -0.083 0.000 0.265 639 G C -0.054 174.812 174.900 -0.056 0.000 1.041 639 G CA 0.428 45.502 45.100 -0.043 0.000 0.807 639 G HN 0.292 nan 8.290 nan 0.000 0.502 640 S N 0.022 115.685 115.700 -0.063 0.000 2.537 640 S HA 0.417 4.837 4.470 -0.083 0.000 0.275 640 S C 0.084 174.615 174.600 -0.115 0.000 1.272 640 S CA -0.384 57.771 58.200 -0.074 0.000 1.050 640 S CB 1.597 64.761 63.200 -0.060 0.000 0.961 640 S HN 0.408 nan 8.310 nan 0.000 0.496 641 D N 2.559 122.886 120.400 -0.121 0.000 2.352 641 D HA 0.128 4.718 4.640 -0.083 0.000 0.245 641 D C 0.923 177.113 176.300 -0.184 0.000 1.224 641 D CA -0.059 53.835 54.000 -0.176 0.000 0.879 641 D CB 0.414 41.130 40.800 -0.139 0.000 1.057 641 D HN 0.461 nan 8.370 nan 0.000 0.491 642 M N 2.801 122.240 119.600 -0.268 0.000 2.435 642 M HA -0.161 4.269 4.480 -0.083 0.000 0.262 642 M C 1.594 177.811 176.300 -0.138 0.000 1.065 642 M CA 1.090 56.271 55.300 -0.199 0.000 1.076 642 M CB 0.074 32.529 32.600 -0.242 0.000 1.403 642 M HN 0.269 nan 8.290 nan 0.000 0.454 643 R N 0.144 120.534 120.500 -0.183 0.000 2.148 643 R HA -0.079 4.212 4.340 -0.083 0.000 0.223 643 R C 1.829 178.106 176.300 -0.038 0.000 1.088 643 R CA 0.996 57.047 56.100 -0.081 0.000 0.985 643 R CB -0.259 29.989 30.300 -0.086 0.000 0.880 643 R HN 0.492 nan 8.270 nan 0.000 0.451 644 E N 0.297 120.465 120.200 -0.053 0.000 2.031 644 E HA -0.175 4.125 4.350 -0.083 0.000 0.193 644 E C 1.556 178.148 176.600 -0.014 0.000 0.994 644 E CA 0.955 57.336 56.400 -0.032 0.000 0.800 644 E CB 0.106 29.782 29.700 -0.039 0.000 0.752 644 E HN 0.250 nan 8.360 nan 0.000 0.447 645 Q N -0.605 119.188 119.800 -0.013 0.000 2.280 645 Q HA 0.133 4.423 4.340 -0.083 0.000 0.244 645 Q C 0.188 176.200 176.000 0.020 0.000 0.847 645 Q CA 0.339 56.143 55.803 0.002 0.000 0.945 645 Q CB 1.282 30.018 28.738 -0.003 0.000 1.115 645 Q HN 0.251 nan 8.270 nan 0.000 0.513 646 E N 0.372 120.588 120.200 0.026 0.000 3.157 646 E HA 0.131 4.432 4.350 -0.083 0.000 0.203 646 E C 0.776 177.443 176.600 0.113 0.000 0.982 646 E CA -0.104 56.334 56.400 0.063 0.000 1.217 646 E CB 0.733 30.471 29.700 0.062 0.000 1.123 646 E HN 0.057 nan 8.360 nan 0.000 0.457 647 K N 1.573 122.034 120.400 0.101 0.000 2.063 647 K HA -0.218 4.052 4.320 -0.083 0.000 0.208 647 K C 1.678 178.393 176.600 0.192 0.000 1.048 647 K CA 2.213 58.595 56.287 0.158 0.000 0.928 647 K CB 0.030 32.596 32.500 0.109 0.000 0.713 647 K HN 0.260 nan 8.250 nan 0.000 0.442 648 N N 0.334 119.114 118.700 0.132 0.000 2.104 648 N HA -0.188 4.502 4.740 -0.083 0.000 0.190 648 N C 1.584 177.168 175.510 0.124 0.000 1.024 648 N CA 1.357 54.476 53.050 0.115 0.000 0.853 648 N CB -0.211 38.336 38.487 0.099 0.000 1.008 648 N HN 0.054 nan 8.380 nan 0.000 0.424 649 I N 0.055 120.713 120.570 0.148 0.000 2.315 649 I HA -0.183 3.937 4.170 -0.083 0.000 0.248 649 I C 2.140 178.365 176.117 0.179 0.000 1.117 649 I CA 0.794 62.185 61.300 0.152 0.000 1.404 649 I CB -1.532 36.555 38.000 0.145 0.000 1.071 649 I HN 0.512 nan 8.210 nan 0.000 0.419 650 W N 2.126 123.439 121.300 0.022 0.000 2.378 650 W HA -0.266 4.346 4.660 -0.080 0.000 0.313 650 W C 2.570 179.093 176.519 0.008 0.000 1.197 650 W CA 2.354 59.706 57.345 0.011 0.000 1.304 650 W CB -0.234 29.230 29.460 0.007 0.000 1.148 650 W HN 0.302 nan 8.180 nan 0.000 0.494 651 T N -0.751 113.781 114.554 -0.035 0.000 2.867 651 T HA -0.082 4.218 4.350 -0.083 0.000 0.268 651 T C 1.989 176.582 174.700 -0.178 0.000 1.057 651 T CA 1.741 63.733 62.100 -0.180 0.000 1.136 651 T CB -0.645 68.208 68.868 -0.025 0.000 0.874 651 T HN 0.094 nan 8.240 nan 0.000 0.466 652 A N 1.454 124.225 122.820 -0.082 0.000 1.933 652 A HA 0.024 4.295 4.320 -0.083 0.000 0.218 652 A C 2.732 180.240 177.584 -0.125 0.000 1.175 652 A CA 1.922 53.916 52.037 -0.073 0.000 0.628 652 A CB -1.087 17.913 19.000 0.000 0.000 0.814 652 A HN 0.571 nan 8.150 nan 0.000 0.444 653 S N -0.153 115.457 115.700 -0.150 0.000 2.368 653 S HA -0.217 4.204 4.470 -0.083 0.000 0.225 653 S C 2.101 176.526 174.600 -0.291 0.000 1.030 653 S CA 1.677 59.768 58.200 -0.182 0.000 0.999 653 S CB -0.326 62.775 63.200 -0.165 0.000 0.844 653 S HN 0.736 nan 8.310 nan 0.000 0.459 654 Q N 0.376 119.917 119.800 -0.432 0.000 2.079 654 Q HA 0.030 4.321 4.340 -0.083 0.000 0.200 654 Q C 2.135 177.968 176.000 -0.278 0.000 0.974 654 Q CA 1.147 56.701 55.803 -0.416 0.000 0.840 654 Q CB -0.334 28.086 28.738 -0.529 0.000 0.898 654 Q HN 0.504 nan 8.270 nan 0.000 0.430 655 I N 0.343 120.771 120.570 -0.237 0.000 2.202 655 I HA -0.282 3.839 4.170 -0.083 0.000 0.242 655 I C 2.526 178.512 176.117 -0.219 0.000 1.091 655 I CA 1.065 62.253 61.300 -0.186 0.000 1.368 655 I CB -0.188 37.728 38.000 -0.141 0.000 1.058 655 I HN 0.280 nan 8.210 nan 0.000 0.410 656 M N 0.748 120.212 119.600 -0.228 0.000 2.117 656 M HA -0.249 4.181 4.480 -0.083 0.000 0.262 656 M C 2.412 178.483 176.300 -0.381 0.000 1.065 656 M CA 1.767 56.892 55.300 -0.291 0.000 1.114 656 M CB -0.142 32.334 32.600 -0.207 0.000 1.361 656 M HN 0.089 nan 8.290 nan 0.000 0.408 657 K N 0.248 120.467 120.400 -0.302 0.000 2.009 657 K HA -0.193 4.077 4.320 -0.083 0.000 0.210 657 K C 1.802 178.226 176.600 -0.293 0.000 1.049 657 K CA 1.757 57.870 56.287 -0.289 0.000 0.929 657 K CB -0.307 32.065 32.500 -0.214 0.000 0.714 657 K HN 0.392 nan 8.250 nan 0.000 0.440 658 A N 1.221 123.893 122.820 -0.246 0.000 1.917 658 A HA -0.251 4.020 4.320 -0.083 0.000 0.219 658 A C 2.013 179.442 177.584 -0.258 0.000 1.182 658 A CA 2.189 54.105 52.037 -0.201 0.000 0.633 658 A CB -0.705 18.203 19.000 -0.155 0.000 0.819 658 A HN 0.615 nan 8.150 nan 0.000 0.448 659 E N -0.323 119.663 120.200 -0.357 0.000 2.106 659 E HA -0.123 4.178 4.350 -0.083 0.000 0.192 659 E C 1.918 177.961 176.600 -0.928 0.000 0.984 659 E CA 1.613 57.719 56.400 -0.490 0.000 0.806 659 E CB -0.336 29.064 29.700 -0.501 0.000 0.750 659 E HN 0.664 nan 8.360 nan 0.000 0.458 660 M N 0.089 119.116 119.600 -0.955 0.000 2.254 660 M HA -0.054 4.377 4.480 -0.083 0.000 0.265 660 M C 1.863 177.971 176.300 -0.318 0.000 1.066 660 M CA 0.903 55.609 55.300 -0.990 0.000 1.123 660 M CB -0.031 31.954 32.600 -1.023 0.000 1.388 660 M HN 0.010 nan 8.290 nan 0.000 0.425 661 E N 0.612 120.681 120.200 -0.218 0.000 2.058 661 E HA -0.217 4.083 4.350 -0.083 0.000 0.194 661 E C 1.962 178.576 176.600 0.023 0.000 0.997 661 E CA 1.294 57.670 56.400 -0.041 0.000 0.801 661 E CB -0.385 29.282 29.700 -0.056 0.000 0.746 661 E HN 0.476 nan 8.360 nan 0.000 0.450 662 R N 0.045 120.526 120.500 -0.032 0.000 2.096 662 R HA -0.179 4.112 4.340 -0.083 0.000 0.240 662 R C 2.219 178.676 176.300 0.263 0.000 1.139 662 R CA 1.981 58.124 56.100 0.072 0.000 0.952 662 R CB -0.227 30.098 30.300 0.041 0.000 0.854 662 R HN 0.173 nan 8.270 nan 0.000 0.436 663 W N 0.073 121.442 121.300 0.115 0.000 2.335 663 W HA -0.162 4.444 4.660 -0.090 0.000 0.311 663 W C 2.118 178.760 176.519 0.205 0.000 1.213 663 W CA 0.516 57.973 57.345 0.187 0.000 1.274 663 W CB -0.968 28.654 29.460 0.271 0.000 1.148 663 W HN 0.176 nan 8.180 nan 0.000 0.498 664 M N -0.056 119.816 119.600 0.454 0.000 2.117 664 M HA -0.190 4.240 4.480 -0.083 0.000 0.262 664 M C 1.723 178.144 176.300 0.201 0.000 1.065 664 M CA 2.100 57.597 55.300 0.329 0.000 1.114 664 M CB -1.412 31.366 32.600 0.297 0.000 1.361 664 M HN -0.011 nan 8.290 nan 0.000 0.408 665 D N 0.082 120.581 120.400 0.165 0.000 2.078 665 D HA -0.193 4.398 4.640 -0.083 0.000 0.193 665 D C 2.049 178.411 176.300 0.104 0.000 0.990 665 D CA 1.516 55.582 54.000 0.109 0.000 0.827 665 D CB -0.234 40.614 40.800 0.080 0.000 0.975 665 D HN 0.197 nan 8.370 nan 0.000 0.451 666 R N 0.519 121.095 120.500 0.126 0.000 2.119 666 R HA -0.230 4.060 4.340 -0.083 0.000 0.246 666 R C 2.182 178.536 176.300 0.090 0.000 1.146 666 R CA 1.935 58.096 56.100 0.101 0.000 0.962 666 R CB -0.404 29.970 30.300 0.123 0.000 0.863 666 R HN 0.339 nan 8.270 nan 0.000 0.442 667 E N 0.059 120.332 120.200 0.121 0.000 2.268 667 E HA -0.132 4.169 4.350 -0.083 0.000 0.195 667 E C 2.014 178.651 176.600 0.062 0.000 0.995 667 E CA 0.663 57.117 56.400 0.090 0.000 0.836 667 E CB 0.076 29.841 29.700 0.109 0.000 0.763 667 E HN 0.419 nan 8.360 nan 0.000 0.491 668 L N -0.115 121.148 121.223 0.067 0.000 2.095 668 L HA -0.054 4.237 4.340 -0.083 0.000 0.204 668 L C 2.398 179.289 176.870 0.035 0.000 1.080 668 L CA 0.950 55.818 54.840 0.048 0.000 0.759 668 L CB -0.233 41.856 42.059 0.051 0.000 0.914 668 L HN 0.097 nan 8.230 nan 0.000 0.439 669 R N -0.016 120.506 120.500 0.036 0.000 2.193 669 R HA 0.035 4.325 4.340 -0.083 0.000 0.213 669 R C 1.188 177.499 176.300 0.019 0.000 1.055 669 R CA 0.747 56.862 56.100 0.025 0.000 0.995 669 R CB 0.172 30.486 30.300 0.024 0.000 0.893 669 R HN 0.369 nan 8.270 nan 0.000 0.459 670 L N -2.241 118.995 121.223 0.022 0.000 3.360 670 L HA 0.435 4.725 4.340 -0.083 0.000 0.303 670 L C 0.509 177.387 176.870 0.013 0.000 1.218 670 L CA -0.227 54.621 54.840 0.013 0.000 1.059 670 L CB 0.895 42.959 42.059 0.008 0.000 1.468 670 L HN 0.145 nan 8.230 nan 0.000 0.614 671 G N 1.160 109.972 108.800 0.019 0.000 2.795 671 G HA2 -0.141 3.769 3.960 -0.083 0.000 0.664 671 G HA3 -0.141 3.769 3.960 -0.083 0.000 0.664 671 G C -2.874 172.037 174.900 0.018 0.000 1.381 671 G CA -0.974 44.136 45.100 0.016 0.000 0.853 671 G HN -0.014 nan 8.290 nan 0.000 0.545 672 P HA 0.350 nan 4.420 nan 0.000 0.269 672 P C 0.336 177.639 177.300 0.006 0.000 1.217 672 P CA -0.021 63.084 63.100 0.008 0.000 0.783 672 P CB 0.568 32.267 31.700 -0.002 0.000 0.898 673 E N 0.852 121.055 120.200 0.005 0.000 2.391 673 E HA 0.046 4.347 4.350 -0.083 0.000 0.255 673 E C 1.226 177.827 176.600 0.001 0.000 1.187 673 E CA 0.020 56.419 56.400 -0.001 0.000 0.941 673 E CB 0.371 30.068 29.700 -0.004 0.000 1.010 673 E HN 0.202 nan 8.360 nan 0.000 0.458 674 K N 0.402 120.802 120.400 0.000 0.000 2.032 674 K HA -0.133 4.138 4.320 -0.083 0.000 0.209 674 K C 0.188 176.795 176.600 0.012 0.000 1.048 674 K CA 1.397 57.687 56.287 0.006 0.000 0.927 674 K CB -0.312 32.192 32.500 0.007 0.000 0.712 674 K HN 0.475 nan 8.250 nan 0.000 0.441 675 N N 0.293 119.002 118.700 0.016 0.000 2.501 675 N HA 0.332 5.022 4.740 -0.083 0.000 0.245 675 N C -1.467 174.058 175.510 0.025 0.000 0.974 675 N CA -0.434 52.630 53.050 0.023 0.000 0.941 675 N CB 1.698 40.203 38.487 0.031 0.000 1.122 675 N HN 0.015 nan 8.380 nan 0.000 0.507 676 A N 2.241 125.073 122.820 0.021 0.000 2.375 676 A HA 0.557 4.828 4.320 -0.083 0.000 0.295 676 A C 0.271 177.865 177.584 0.017 0.000 1.066 676 A CA -0.685 51.365 52.037 0.021 0.000 0.722 676 A CB 0.534 19.535 19.000 0.003 0.000 1.206 676 A HN 0.447 nan 8.150 nan 0.000 0.435 677 I N 1.853 122.445 120.570 0.036 0.000 2.400 677 I HA 0.022 4.143 4.170 -0.083 0.000 0.248 677 I C 0.996 177.117 176.117 0.007 0.000 1.109 677 I CA 0.816 62.138 61.300 0.037 0.000 1.425 677 I CB -0.036 38.010 38.000 0.076 0.000 1.094 677 I HN 0.570 nan 8.210 nan 0.000 0.425 678 L N 3.192 124.402 121.223 -0.023 0.000 2.361 678 L HA 0.201 4.491 4.340 -0.083 0.000 0.278 678 L C -2.068 174.722 176.870 -0.133 0.000 1.113 678 L CA -1.543 53.241 54.840 -0.094 0.000 0.849 678 L CB 0.538 42.474 42.059 -0.205 0.000 1.155 678 L HN -0.043 nan 8.230 nan 0.000 0.452 679 P HA 0.094 nan 4.420 nan 0.000 0.271 679 P C 0.752 177.971 177.300 -0.136 0.000 1.216 679 P CA -0.206 62.840 63.100 -0.090 0.000 0.771 679 P CB 0.677 32.343 31.700 -0.057 0.000 0.864 680 T N 0.731 115.216 114.554 -0.114 0.000 2.721 680 T HA -0.251 4.049 4.350 -0.083 0.000 0.268 680 T C 1.373 176.007 174.700 -0.111 0.000 1.038 680 T CA 2.076 64.103 62.100 -0.123 0.000 1.145 680 T CB -0.707 68.125 68.868 -0.060 0.000 0.858 680 T HN 0.554 nan 8.240 nan 0.000 0.459 681 D N 1.143 121.499 120.400 -0.073 0.000 2.103 681 D HA -0.139 4.451 4.640 -0.083 0.000 0.190 681 D C 1.783 178.047 176.300 -0.060 0.000 0.997 681 D CA 1.420 55.390 54.000 -0.049 0.000 0.833 681 D CB -0.393 40.389 40.800 -0.031 0.000 0.961 681 D HN 0.221 nan 8.370 nan 0.000 0.447 682 D N -0.332 120.023 120.400 -0.076 0.000 2.182 682 D HA -0.124 4.466 4.640 -0.083 0.000 0.201 682 D C 2.029 178.263 176.300 -0.111 0.000 0.986 682 D CA 0.826 54.785 54.000 -0.068 0.000 0.847 682 D CB -0.095 40.669 40.800 -0.060 0.000 0.942 682 D HN 0.343 nan 8.370 nan 0.000 0.467 683 K N 0.161 120.408 120.400 -0.255 0.000 2.026 683 K HA -0.054 4.217 4.320 -0.083 0.000 0.208 683 K C 1.900 178.438 176.600 -0.104 0.000 1.048 683 K CA 0.730 56.745 56.287 -0.453 0.000 0.929 683 K CB -0.038 31.938 32.500 -0.873 0.000 0.713 683 K HN 0.120 nan 8.250 nan 0.000 0.439 684 N N 1.134 119.804 118.700 -0.050 0.000 2.120 684 N HA -0.141 4.549 4.740 -0.083 0.000 0.188 684 N C 1.519 177.063 175.510 0.058 0.000 1.024 684 N CA 1.222 54.295 53.050 0.038 0.000 0.852 684 N CB 0.025 38.525 38.487 0.022 0.000 1.003 684 N HN 0.185 nan 8.380 nan 0.000 0.424 685 K N 0.560 120.980 120.400 0.033 0.000 2.280 685 K HA 0.008 4.279 4.320 -0.083 0.000 0.202 685 K C 1.949 178.592 176.600 0.071 0.000 1.047 685 K CA 0.567 56.880 56.287 0.043 0.000 0.942 685 K CB 0.118 32.634 32.500 0.026 0.000 0.739 685 K HN 0.213 nan 8.250 nan 0.000 0.457 686 I N 0.145 120.778 120.570 0.106 0.000 2.296 686 I HA -0.202 3.919 4.170 -0.083 0.000 0.242 686 I C 2.224 178.450 176.117 0.180 0.000 1.087 686 I CA 0.617 62.015 61.300 0.163 0.000 1.393 686 I CB -0.129 38.035 38.000 0.273 0.000 1.093 686 I HN 0.134 nan 8.210 nan 0.000 0.421 687 M N 0.219 119.963 119.600 0.240 0.000 2.195 687 M HA -0.213 4.217 4.480 -0.083 0.000 0.260 687 M C 2.275 178.641 176.300 0.111 0.000 1.066 687 M CA 1.960 57.380 55.300 0.200 0.000 1.089 687 M CB -0.848 31.894 32.600 0.237 0.000 1.377 687 M HN 0.182 nan 8.290 nan 0.000 0.411 688 I N -1.096 119.530 120.570 0.094 0.000 2.480 688 I HA -0.120 4.001 4.170 -0.083 0.000 0.251 688 I C 2.588 178.738 176.117 0.057 0.000 1.124 688 I CA 0.918 62.257 61.300 0.065 0.000 1.444 688 I CB -0.587 37.445 38.000 0.054 0.000 1.098 688 I HN 0.188 nan 8.210 nan 0.000 0.428 689 S N -0.326 115.410 115.700 0.061 0.000 2.399 689 S HA -0.112 4.309 4.470 -0.083 0.000 0.231 689 S C 2.162 176.794 174.600 0.052 0.000 1.022 689 S CA 1.320 59.551 58.200 0.051 0.000 0.983 689 S CB -0.183 63.047 63.200 0.050 0.000 0.803 689 S HN 0.216 nan 8.310 nan 0.000 0.480 690 V N 1.862 121.811 119.914 0.058 0.000 2.283 690 V HA -0.099 3.972 4.120 -0.083 0.000 0.243 690 V C 2.552 178.672 176.094 0.042 0.000 1.039 690 V CA 1.882 64.210 62.300 0.046 0.000 1.016 690 V CB -0.674 31.169 31.823 0.033 0.000 0.650 690 V HN 0.419 nan 8.190 nan 0.000 0.449 691 R N 0.067 120.590 120.500 0.038 0.000 2.119 691 R HA -0.272 4.018 4.340 -0.083 0.000 0.246 691 R C 2.430 178.759 176.300 0.049 0.000 1.146 691 R CA 2.192 58.313 56.100 0.035 0.000 0.962 691 R CB -0.417 29.903 30.300 0.034 0.000 0.863 691 R HN 0.456 nan 8.270 nan 0.000 0.442 692 K N 0.217 120.646 120.400 0.049 0.000 2.001 692 K HA -0.157 4.114 4.320 -0.083 0.000 0.208 692 K C 2.163 178.799 176.600 0.060 0.000 1.048 692 K CA 1.243 57.559 56.287 0.049 0.000 0.932 692 K CB 0.162 32.686 32.500 0.040 0.000 0.715 692 K HN 0.074 nan 8.250 nan 0.000 0.437 693 Q N 0.576 120.416 119.800 0.066 0.000 2.124 693 Q HA -0.120 4.170 4.340 -0.083 0.000 0.202 693 Q C 2.177 178.258 176.000 0.135 0.000 0.977 693 Q CA 1.202 57.054 55.803 0.082 0.000 0.850 693 Q CB -0.170 28.614 28.738 0.077 0.000 0.901 693 Q HN 0.444 nan 8.270 nan 0.000 0.429 694 I N 0.602 121.269 120.570 0.161 0.000 2.252 694 I HA -0.274 3.846 4.170 -0.083 0.000 0.245 694 I C 2.444 178.707 176.117 0.243 0.000 1.102 694 I CA 1.152 62.614 61.300 0.270 0.000 1.385 694 I CB -0.123 37.956 38.000 0.132 0.000 1.064 694 I HN 0.225 nan 8.210 nan 0.000 0.414 695 E N 1.589 121.869 120.200 0.134 0.000 2.038 695 E HA -0.232 4.068 4.350 -0.083 0.000 0.195 695 E C 2.141 178.788 176.600 0.079 0.000 1.000 695 E CA 1.644 58.104 56.400 0.099 0.000 0.803 695 E CB -0.160 29.578 29.700 0.063 0.000 0.750 695 E HN 0.406 nan 8.360 nan 0.000 0.448 696 I N 0.378 120.986 120.570 0.063 0.000 2.163 696 I HA -0.313 3.807 4.170 -0.083 0.000 0.243 696 I C 2.656 178.775 176.117 0.003 0.000 1.085 696 I CA 1.612 62.930 61.300 0.030 0.000 1.347 696 I CB -0.353 37.662 38.000 0.025 0.000 1.044 696 I HN 0.271 nan 8.210 nan 0.000 0.408 697 Q N 0.719 120.524 119.800 0.007 0.000 2.119 697 Q HA -0.167 4.123 4.340 -0.083 0.000 0.201 697 Q C 2.044 177.940 176.000 -0.174 0.000 0.972 697 Q CA 2.249 57.972 55.803 -0.133 0.000 0.847 697 Q CB -0.381 28.214 28.738 -0.238 0.000 0.903 697 Q HN 0.366 nan 8.270 nan 0.000 0.433 698 T N 0.500 115.059 114.554 0.009 0.000 2.759 698 T HA -0.132 4.168 4.350 -0.083 0.000 0.269 698 T C 1.434 176.131 174.700 -0.004 0.000 1.042 698 T CA 1.631 63.762 62.100 0.052 0.000 1.140 698 T CB -0.098 68.870 68.868 0.167 0.000 0.864 698 T HN 0.353 nan 8.240 nan 0.000 0.455 699 K N 0.503 120.900 120.400 -0.004 0.000 2.062 699 K HA 0.126 4.396 4.320 -0.083 0.000 0.205 699 K C 2.190 178.766 176.600 -0.041 0.000 1.051 699 K CA 0.902 57.181 56.287 -0.013 0.000 0.941 699 K CB -0.225 32.274 32.500 -0.003 0.000 0.719 699 K HN 0.311 nan 8.250 nan 0.000 0.440 700 I N 1.544 122.074 120.570 -0.066 0.000 2.264 700 I HA -0.339 3.781 4.170 -0.083 0.000 0.248 700 I C 2.324 178.381 176.117 -0.100 0.000 1.111 700 I CA 1.468 62.718 61.300 -0.084 0.000 1.382 700 I CB -0.270 37.666 38.000 -0.107 0.000 1.060 700 I HN 0.265 nan 8.210 nan 0.000 0.418 701 Q N 0.284 120.005 119.800 -0.132 0.000 2.049 701 Q HA -0.124 4.166 4.340 -0.083 0.000 0.198 701 Q C 1.950 177.909 176.000 -0.069 0.000 0.971 701 Q CA 1.103 56.828 55.803 -0.129 0.000 0.833 701 Q CB -0.174 28.452 28.738 -0.187 0.000 0.896 701 Q HN 0.436 nan 8.270 nan 0.000 0.434 702 N N 0.837 119.510 118.700 -0.045 0.000 2.348 702 N HA -0.124 4.566 4.740 -0.083 0.000 0.185 702 N C 1.363 176.860 175.510 -0.023 0.000 1.019 702 N CA 1.163 54.200 53.050 -0.021 0.000 0.880 702 N CB -0.159 38.325 38.487 -0.005 0.000 0.965 702 N HN 0.251 nan 8.380 nan 0.000 0.437 703 A N 0.602 123.403 122.820 -0.032 0.000 2.067 703 A HA -0.018 4.252 4.320 -0.083 0.000 0.217 703 A C 1.619 179.186 177.584 -0.027 0.000 1.156 703 A CA 0.699 52.720 52.037 -0.027 0.000 0.683 703 A CB -0.122 18.860 19.000 -0.030 0.000 0.808 703 A HN 0.159 nan 8.150 nan 0.000 0.455 704 K N 1.046 121.426 120.400 -0.033 0.000 2.706 704 K HA 0.062 4.333 4.320 -0.083 0.000 0.217 704 K C -0.510 176.077 176.600 -0.021 0.000 1.019 704 K CA -0.019 56.251 56.287 -0.029 0.000 1.181 704 K CB -0.398 32.080 32.500 -0.036 0.000 0.940 704 K HN 0.571 nan 8.250 nan 0.000 0.491 705 N N 0.442 119.131 118.700 -0.017 0.000 2.430 705 N HA 0.260 4.950 4.740 -0.083 0.000 0.298 705 N C -0.591 174.914 175.510 -0.009 0.000 1.130 705 N CA -0.656 52.387 53.050 -0.011 0.000 0.894 705 N CB 1.153 39.635 38.487 -0.009 0.000 1.209 705 N HN -0.200 nan 8.380 nan 0.000 0.503 706 K N 0.000 120.396 120.400 -0.007 0.000 2.780 706 K HA 0.000 4.270 4.320 -0.083 0.000 0.191 706 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 706 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 706 K HN 0.000 nan 8.250 nan 0.000 0.543