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 1g2n_1_A DATA FIRST_RESID 203 DATA SEQUENCE AAVQELSIER LLEMESLVAD PSEEFQFLRV GPDSNVPPKF RAPVSSLCQI DATA SEQUENCE GNKQIAALVV WARDIPHFSQ LEMEDQILLI KGSWNELLLF AIAWRSMEFL DATA SEQUENCE TEEXXXXXXX XXXTTSPPQL MCLMPGMTLH RNSALQAGVG QIFDRVLSEL DATA SEQUENCE SLKMRTLRVD QAEYVALKAI ILLNPDVKGL KNRQEVEVLR EKMFLCLDEY DATA SEQUENCE CRRSRSSEEG RFAALLLRLP ALRSISLKSF EHLFFFHLVA DTSIAGYIRD DATA SEQUENCE ALRNHA 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 203 A HA 0.000 nan 4.320 nan 0.000 0.244 203 A C 0.000 177.581 177.584 -0.005 0.000 1.274 203 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 203 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 204 A N 0.322 123.139 122.820 -0.006 0.000 2.294 204 A HA 0.899 5.219 4.320 0.000 0.000 0.330 204 A C 0.738 178.317 177.584 -0.009 0.000 1.133 204 A CA -0.003 52.032 52.037 -0.003 0.000 0.836 204 A CB 0.421 19.422 19.000 0.001 0.000 1.190 204 A HN 2.608 nan 8.150 nan 0.000 0.492 205 V N 1.254 121.166 119.914 -0.003 0.000 2.707 205 V HA 0.099 4.220 4.120 0.000 0.000 0.291 205 V C 0.664 176.746 176.094 -0.020 0.000 1.002 205 V CA 1.050 63.347 62.300 -0.004 0.000 1.200 205 V CB -1.104 30.728 31.823 0.015 0.000 0.854 205 V HN 0.882 nan 8.190 nan 0.000 0.462 206 Q N 3.289 123.054 119.800 -0.058 0.000 2.311 206 Q HA 0.436 4.776 4.340 0.000 0.000 0.272 206 Q C -0.119 175.805 176.000 -0.125 0.000 1.012 206 Q CA 0.540 56.288 55.803 -0.092 0.000 0.891 206 Q CB 1.065 29.728 28.738 -0.126 0.000 1.201 206 Q HN 0.957 nan 8.270 nan 0.000 0.391 207 E N 2.219 122.378 120.200 -0.067 0.000 2.207 207 E HA 0.365 4.715 4.350 0.000 0.000 0.270 207 E C -1.561 175.021 176.600 -0.030 0.000 0.927 207 E CA -0.855 55.538 56.400 -0.013 0.000 0.799 207 E CB 0.791 30.507 29.700 0.027 0.000 1.172 207 E HN 0.517 nan 8.360 nan 0.000 0.404 208 L N 4.407 125.644 121.223 0.023 0.000 2.454 208 L HA 0.366 4.706 4.340 0.000 0.000 0.284 208 L C -0.915 175.971 176.870 0.026 0.000 1.139 208 L CA 0.541 55.391 54.840 0.017 0.000 0.911 208 L CB -0.739 41.370 42.059 0.083 0.000 1.262 208 L HN 0.598 nan 8.230 nan 0.000 0.453 209 S N 3.931 119.637 115.700 0.010 0.000 2.618 209 S HA 0.523 4.993 4.470 0.000 0.000 0.277 209 S C 1.032 175.641 174.600 0.015 0.000 1.138 209 S CA -0.977 57.237 58.200 0.023 0.000 0.844 209 S CB 0.976 64.193 63.200 0.028 0.000 1.127 209 S HN 0.284 nan 8.310 nan 0.000 0.474 210 I N 1.318 121.898 120.570 0.017 0.000 2.208 210 I HA -0.138 4.032 4.170 0.000 0.000 0.245 210 I C 2.650 178.764 176.117 -0.005 0.000 1.097 210 I CA 1.985 63.276 61.300 -0.016 0.000 1.363 210 I CB -1.418 36.548 38.000 -0.056 0.000 1.051 210 I HN 1.016 nan 8.210 nan 0.000 0.413 211 E N 1.201 121.413 120.200 0.019 0.000 2.058 211 E HA -0.300 4.051 4.350 0.000 0.000 0.194 211 E C 2.363 178.974 176.600 0.020 0.000 0.997 211 E CA 1.469 57.884 56.400 0.026 0.000 0.801 211 E CB -0.024 29.697 29.700 0.035 0.000 0.746 211 E HN 0.158 nan 8.360 nan 0.000 0.450 212 R N 0.769 121.276 120.500 0.012 0.000 2.092 212 R HA -0.048 4.292 4.340 0.000 0.000 0.231 212 R C 2.333 178.641 176.300 0.014 0.000 1.119 212 R CA 1.282 57.383 56.100 0.003 0.000 0.970 212 R CB -0.672 29.617 30.300 -0.019 0.000 0.864 212 R HN 0.304 nan 8.270 nan 0.000 0.440 213 L N -0.141 121.094 121.223 0.020 0.000 2.141 213 L HA -0.112 4.228 4.340 0.000 0.000 0.209 213 L C 2.259 179.175 176.870 0.077 0.000 1.094 213 L CA 0.990 55.868 54.840 0.063 0.000 0.763 213 L CB -0.382 41.711 42.059 0.057 0.000 0.908 213 L HN 0.198 nan 8.230 nan 0.000 0.437 214 L N -0.532 120.716 121.223 0.041 0.000 2.093 214 L HA -0.184 4.156 4.340 0.000 0.000 0.208 214 L C 2.522 179.425 176.870 0.055 0.000 1.085 214 L CA 1.197 56.063 54.840 0.043 0.000 0.755 214 L CB -0.380 41.696 42.059 0.028 0.000 0.904 214 L HN 0.294 nan 8.230 nan 0.000 0.435 215 E N -0.216 120.012 120.200 0.048 0.000 2.077 215 E HA -0.234 4.117 4.350 0.000 0.000 0.193 215 E C 2.240 178.878 176.600 0.063 0.000 0.989 215 E CA 1.237 57.664 56.400 0.045 0.000 0.800 215 E CB -0.132 29.586 29.700 0.031 0.000 0.746 215 E HN 0.492 nan 8.360 nan 0.000 0.452 216 M N 0.418 120.068 119.600 0.084 0.000 2.296 216 M HA -0.129 4.351 4.480 0.000 0.000 0.265 216 M C 2.119 178.530 176.300 0.184 0.000 1.064 216 M CA 0.946 56.327 55.300 0.136 0.000 1.109 216 M CB 0.100 32.794 32.600 0.157 0.000 1.396 216 M HN -0.053 nan 8.290 nan 0.000 0.430 217 E N 0.230 120.516 120.200 0.144 0.000 2.150 217 E HA -0.093 4.258 4.350 0.000 0.000 0.193 217 E C 1.783 178.422 176.600 0.064 0.000 0.985 217 E CA 1.395 57.846 56.400 0.086 0.000 0.814 217 E CB 0.041 29.781 29.700 0.067 0.000 0.752 217 E HN 0.273 nan 8.360 nan 0.000 0.466 218 S N -0.367 115.373 115.700 0.066 0.000 2.446 218 S HA 0.069 4.540 4.470 0.000 0.000 0.225 218 S C 0.183 174.812 174.600 0.048 0.000 1.016 218 S CA -0.250 57.981 58.200 0.051 0.000 0.943 218 S CB -0.001 63.227 63.200 0.046 0.000 0.786 218 S HN 0.121 nan 8.310 nan 0.000 0.508 219 L N 2.280 123.538 121.223 0.060 0.000 2.514 219 L HA 0.110 4.450 4.340 0.000 0.000 0.280 219 L C -0.242 176.658 176.870 0.050 0.000 1.223 219 L CA 0.583 55.456 54.840 0.054 0.000 0.864 219 L CB 0.202 42.300 42.059 0.065 0.000 1.118 219 L HN -0.040 nan 8.230 nan 0.000 0.494 220 V N 3.608 123.545 119.914 0.038 0.000 2.380 220 V HA 0.660 4.780 4.120 0.000 0.000 0.286 220 V C 0.255 176.366 176.094 0.029 0.000 1.015 220 V CA -0.829 61.489 62.300 0.031 0.000 0.834 220 V CB 1.154 32.989 31.823 0.021 0.000 1.009 220 V HN 0.918 nan 8.190 nan 0.000 0.428 221 A N 2.889 125.729 122.820 0.033 0.000 2.286 221 A HA 0.677 4.998 4.320 0.000 0.000 0.286 221 A C 0.566 178.162 177.584 0.021 0.000 1.097 221 A CA 0.247 52.302 52.037 0.030 0.000 0.821 221 A CB 0.317 19.340 19.000 0.039 0.000 1.076 221 A HN 1.009 nan 8.150 nan 0.000 0.490 222 D N 0.335 120.745 120.400 0.017 0.000 2.487 222 D HA 0.440 5.080 4.640 0.000 0.000 0.243 222 D C -0.811 175.493 176.300 0.007 0.000 1.154 222 D CA -0.050 53.956 54.000 0.009 0.000 0.876 222 D CB -0.634 40.171 40.800 0.008 0.000 1.161 222 D HN 0.967 nan 8.370 nan 0.000 0.478 223 P HA 0.497 nan 4.420 nan 0.000 0.250 223 P C 0.531 177.824 177.300 -0.012 0.000 1.161 223 P CA 1.074 64.169 63.100 -0.009 0.000 0.863 223 P CB -0.736 30.952 31.700 -0.019 0.000 0.827 224 S N 2.816 118.516 115.700 0.000 0.000 2.572 224 S HA 0.250 4.720 4.470 0.000 0.000 0.279 224 S C 0.608 175.186 174.600 -0.037 0.000 1.341 224 S CA -0.192 58.011 58.200 0.006 0.000 1.043 224 S CB 0.418 63.648 63.200 0.049 0.000 0.887 224 S HN 0.761 nan 8.310 nan 0.000 0.516 225 E N 0.880 121.036 120.200 -0.073 0.000 2.558 225 E HA -0.013 4.338 4.350 0.000 0.000 0.255 225 E C -0.438 175.982 176.600 -0.300 0.000 0.968 225 E CA 0.276 56.558 56.400 -0.195 0.000 0.939 225 E CB 0.375 29.928 29.700 -0.245 0.000 0.921 225 E HN 0.576 nan 8.360 nan 0.000 0.477 226 E N 3.624 123.635 120.200 -0.315 0.000 2.202 226 E HA 0.327 4.678 4.350 0.000 0.000 0.272 226 E C -1.391 174.930 176.600 -0.464 0.000 0.951 226 E CA -0.579 55.657 56.400 -0.272 0.000 0.813 226 E CB 0.563 30.190 29.700 -0.121 0.000 1.151 226 E HN 0.286 nan 8.360 nan 0.000 0.398 227 F N 1.228 121.090 119.950 -0.147 0.000 2.440 227 F HA 0.305 4.832 4.527 0.000 0.000 0.328 227 F C 1.018 176.668 175.800 -0.250 0.000 1.070 227 F CA -0.803 56.961 58.000 -0.394 0.000 1.011 227 F CB 1.037 39.581 39.000 -0.761 0.000 1.226 227 F HN 0.248 nan 8.300 nan 0.000 0.491 228 Q N 2.080 121.754 119.800 -0.211 0.000 3.159 228 Q HA 0.059 4.399 4.340 0.000 0.000 0.280 228 Q C 0.788 176.970 176.000 0.304 0.000 1.403 228 Q CA 0.172 56.007 55.803 0.052 0.000 0.957 228 Q CB -0.656 28.122 28.738 0.067 0.000 1.729 228 Q HN 0.654 nan 8.270 nan 0.000 0.551 229 F N 0.036 120.016 119.950 0.050 0.000 2.171 229 F HA -0.108 4.419 4.527 0.000 0.000 0.300 229 F C 0.991 176.803 175.800 0.020 0.000 1.090 229 F CA 0.915 58.929 58.000 0.023 0.000 1.293 229 F CB 0.215 39.011 39.000 -0.340 0.000 1.013 229 F HN 0.207 nan 8.300 nan 0.000 0.486 230 L N 1.245 122.599 121.223 0.219 0.000 2.362 230 L HA 0.548 4.888 4.340 0.000 0.000 0.275 230 L C -0.394 176.558 176.870 0.135 0.000 0.998 230 L CA -0.852 54.085 54.840 0.162 0.000 0.820 230 L CB 1.800 43.929 42.059 0.117 0.000 1.270 230 L HN -0.047 nan 8.230 nan 0.000 0.415 231 R N 2.293 122.877 120.500 0.141 0.000 2.687 231 R HA 0.413 4.753 4.340 0.000 0.000 0.265 231 R C -2.114 174.260 176.300 0.124 0.000 1.048 231 R CA -0.703 55.467 56.100 0.117 0.000 0.884 231 R CB 1.053 31.423 30.300 0.117 0.000 1.258 231 R HN 0.247 nan 8.270 nan 0.000 0.469 232 V N 2.098 122.072 119.914 0.099 0.000 2.353 232 V HA 0.574 4.695 4.120 0.000 0.000 0.264 232 V C 0.820 176.970 176.094 0.092 0.000 1.049 232 V CA 0.457 62.818 62.300 0.101 0.000 0.896 232 V CB 0.755 32.625 31.823 0.080 0.000 1.025 232 V HN 0.869 nan 8.190 nan 0.000 0.475 233 G N 5.543 114.405 108.800 0.103 0.000 2.938 233 G HA2 0.542 4.502 3.960 0.000 0.000 0.258 233 G HA3 0.542 4.502 3.960 0.000 0.000 0.258 233 G C -1.687 173.247 174.900 0.057 0.000 1.356 233 G CA -0.860 44.289 45.100 0.081 0.000 1.052 233 G HN 0.455 nan 8.290 nan 0.000 0.550 234 P HA 0.000 nan 4.420 nan 0.000 0.233 234 P C 0.286 177.572 177.300 -0.022 0.000 1.167 234 P CA 1.102 64.208 63.100 0.011 0.000 0.770 234 P CB 0.256 31.960 31.700 0.008 0.000 0.837 235 D N -1.461 118.916 120.400 -0.039 0.000 2.349 235 D HA 0.016 4.656 4.640 0.000 0.000 0.214 235 D C 0.583 176.785 176.300 -0.164 0.000 1.063 235 D CA -0.049 53.843 54.000 -0.180 0.000 0.847 235 D CB -0.570 40.073 40.800 -0.262 0.000 0.933 235 D HN -0.039 nan 8.370 nan 0.000 0.513 236 S N 1.029 116.751 115.700 0.036 0.000 2.505 236 S HA 0.095 4.565 4.470 0.000 0.000 0.276 236 S C 0.953 175.629 174.600 0.127 0.000 1.274 236 S CA -0.602 57.689 58.200 0.152 0.000 1.053 236 S CB 0.251 63.553 63.200 0.171 0.000 0.919 236 S HN 0.281 nan 8.310 nan 0.000 0.490 237 N N 3.987 122.800 118.700 0.189 0.000 2.501 237 N HA -0.019 4.721 4.740 0.000 0.000 0.195 237 N C -0.202 175.430 175.510 0.203 0.000 1.213 237 N CA -0.073 53.075 53.050 0.164 0.000 0.864 237 N CB -0.373 38.198 38.487 0.140 0.000 0.999 237 N HN 0.287 nan 8.380 nan 0.000 0.454 238 V N 1.594 121.623 119.914 0.193 0.000 2.529 238 V HA 0.134 4.254 4.120 0.000 0.000 0.292 238 V C -1.855 174.336 176.094 0.162 0.000 1.028 238 V CA -1.171 61.229 62.300 0.165 0.000 1.074 238 V CB 0.260 32.155 31.823 0.120 0.000 0.958 238 V HN 0.181 nan 8.190 nan 0.000 0.481 239 P HA 0.133 nan 4.420 nan 0.000 0.269 239 P C -1.979 175.384 177.300 0.104 0.000 1.209 239 P CA -1.075 62.122 63.100 0.163 0.000 0.776 239 P CB 0.126 31.967 31.700 0.235 0.000 0.876 240 P HA -0.258 nan 4.420 nan 0.000 0.216 240 P C 1.203 178.472 177.300 -0.052 0.000 1.154 240 P CA 2.132 65.233 63.100 0.001 0.000 0.865 240 P CB -0.247 31.446 31.700 -0.012 0.000 0.789 241 K N -1.916 118.395 120.400 -0.150 0.000 2.360 241 K HA -0.079 4.241 4.320 0.000 0.000 0.201 241 K C 0.922 177.260 176.600 -0.436 0.000 1.046 241 K CA 1.465 57.553 56.287 -0.333 0.000 0.945 241 K CB -0.747 31.449 32.500 -0.506 0.000 0.750 241 K HN 0.132 nan 8.250 nan 0.000 0.464 242 F N 1.016 120.963 119.950 -0.006 0.000 2.678 242 F HA 0.347 4.874 4.527 0.000 0.000 0.305 242 F C 1.785 177.577 175.800 -0.014 0.000 1.090 242 F CA -0.749 57.242 58.000 -0.016 0.000 1.272 242 F CB 0.295 39.280 39.000 -0.026 0.000 1.060 242 F HN -0.139 nan 8.300 nan 0.000 0.576 243 R N 0.430 121.003 120.500 0.122 0.000 2.081 243 R HA -0.110 4.231 4.340 0.000 0.000 0.235 243 R C 2.432 178.769 176.300 0.062 0.000 1.131 243 R CA 1.375 57.526 56.100 0.085 0.000 0.960 243 R CB -0.629 29.706 30.300 0.058 0.000 0.856 243 R HN 0.261 nan 8.270 nan 0.000 0.436 244 A N 1.932 124.777 122.820 0.041 0.000 1.877 244 A HA -0.085 4.235 4.320 0.000 0.000 0.216 244 A C -0.421 177.187 177.584 0.040 0.000 1.186 244 A CA 1.184 53.239 52.037 0.029 0.000 0.620 244 A CB -1.354 17.653 19.000 0.011 0.000 0.822 244 A HN 0.211 nan 8.150 nan 0.000 0.443 245 P HA -0.064 nan 4.420 nan 0.000 0.217 245 P C 1.583 178.911 177.300 0.046 0.000 1.151 245 P CA 1.266 64.402 63.100 0.061 0.000 0.828 245 P CB -0.209 31.551 31.700 0.100 0.000 0.788 246 V N 0.434 120.381 119.914 0.055 0.000 2.427 246 V HA -0.166 3.955 4.120 0.000 0.000 0.248 246 V C 2.970 179.081 176.094 0.028 0.000 1.051 246 V CA 2.278 64.591 62.300 0.022 0.000 1.048 246 V CB -1.498 30.330 31.823 0.009 0.000 0.666 246 V HN 0.230 nan 8.190 nan 0.000 0.456 247 S N -0.394 115.329 115.700 0.038 0.000 2.382 247 S HA -0.198 4.272 4.470 0.000 0.000 0.228 247 S C 2.254 176.869 174.600 0.025 0.000 1.027 247 S CA 2.005 60.226 58.200 0.036 0.000 0.991 247 S CB -0.253 62.968 63.200 0.035 0.000 0.823 247 S HN 0.602 nan 8.310 nan 0.000 0.469 248 S N 1.336 117.048 115.700 0.021 0.000 2.368 248 S HA 0.048 4.518 4.470 0.000 0.000 0.225 248 S C 1.746 176.352 174.600 0.010 0.000 1.030 248 S CA 1.284 59.491 58.200 0.012 0.000 0.999 248 S CB -0.432 62.775 63.200 0.012 0.000 0.844 248 S HN 0.479 nan 8.310 nan 0.000 0.459 249 L N 0.507 121.737 121.223 0.012 0.000 2.093 249 L HA -0.142 4.198 4.340 0.000 0.000 0.208 249 L C 2.528 179.407 176.870 0.015 0.000 1.085 249 L CA 0.804 55.649 54.840 0.009 0.000 0.755 249 L CB -0.736 41.324 42.059 0.002 0.000 0.904 249 L HN 0.406 nan 8.230 nan 0.000 0.435 250 C N -0.415 118.899 119.300 0.024 0.000 2.425 250 C HA -0.164 4.296 4.460 0.000 0.000 0.277 250 C C 2.840 177.842 174.990 0.020 0.000 1.280 250 C CA 0.657 59.696 59.018 0.036 0.000 1.744 250 C CB -0.818 26.954 27.740 0.053 0.000 1.989 250 C HN 0.539 nan 8.230 nan 0.000 0.491 251 Q N 0.153 119.960 119.800 0.010 0.000 2.167 251 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 251 Q C 2.064 178.055 176.000 -0.015 0.000 0.970 251 Q CA 1.215 57.015 55.803 -0.005 0.000 0.855 251 Q CB -0.131 28.603 28.738 -0.007 0.000 0.911 251 Q HN 0.684 nan 8.270 nan 0.000 0.438 252 I N 0.226 120.792 120.570 -0.008 0.000 2.252 252 I HA -0.197 3.974 4.170 0.000 0.000 0.245 252 I C 2.289 178.396 176.117 -0.016 0.000 1.102 252 I CA 1.141 62.435 61.300 -0.011 0.000 1.385 252 I CB -0.495 37.503 38.000 -0.004 0.000 1.064 252 I HN 0.280 nan 8.210 nan 0.000 0.414 253 G N 0.784 109.579 108.800 -0.007 0.000 2.421 253 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 253 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 253 G C 1.427 176.284 174.900 -0.072 0.000 1.171 253 G CA 0.695 45.789 45.100 -0.010 0.000 0.775 253 G HN 0.292 nan 8.290 nan 0.000 0.543 254 N N 0.810 119.463 118.700 -0.077 0.000 2.166 254 N HA -0.066 4.674 4.740 0.000 0.000 0.186 254 N C 2.126 177.553 175.510 -0.138 0.000 1.019 254 N CA 0.990 53.959 53.050 -0.134 0.000 0.856 254 N CB -0.235 38.216 38.487 -0.060 0.000 0.993 254 N HN 0.395 nan 8.380 nan 0.000 0.426 255 K N 0.899 121.248 120.400 -0.084 0.000 2.057 255 K HA -0.061 4.259 4.320 0.000 0.000 0.206 255 K C 2.075 178.632 176.600 -0.071 0.000 1.050 255 K CA 0.996 57.243 56.287 -0.068 0.000 0.935 255 K CB -0.058 32.415 32.500 -0.044 0.000 0.715 255 K HN 0.303 nan 8.250 nan 0.000 0.439 256 Q N 0.438 120.197 119.800 -0.068 0.000 2.167 256 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 256 Q C 2.075 178.021 176.000 -0.088 0.000 0.970 256 Q CA 1.069 56.837 55.803 -0.058 0.000 0.855 256 Q CB -0.065 28.655 28.738 -0.030 0.000 0.911 256 Q HN 0.342 nan 8.270 nan 0.000 0.438 257 I N 0.648 121.113 120.570 -0.175 0.000 2.315 257 I HA -0.226 3.944 4.170 0.000 0.000 0.248 257 I C 2.423 178.395 176.117 -0.242 0.000 1.117 257 I CA 0.762 61.878 61.300 -0.307 0.000 1.404 257 I CB -0.389 37.142 38.000 -0.782 0.000 1.071 257 I HN 0.147 nan 8.210 nan 0.000 0.419 258 A N 0.978 123.688 122.820 -0.183 0.000 1.908 258 A HA -0.199 4.122 4.320 0.000 0.000 0.218 258 A C 2.560 180.143 177.584 -0.002 0.000 1.181 258 A CA 1.982 53.986 52.037 -0.056 0.000 0.627 258 A CB -0.846 18.136 19.000 -0.029 0.000 0.818 258 A HN 0.427 nan 8.150 nan 0.000 0.445 259 A N -0.392 122.421 122.820 -0.012 0.000 1.933 259 A HA -0.039 4.281 4.320 0.000 0.000 0.218 259 A C 2.168 179.794 177.584 0.070 0.000 1.175 259 A CA 1.482 53.533 52.037 0.024 0.000 0.628 259 A CB -0.597 18.401 19.000 -0.003 0.000 0.814 259 A HN 0.479 nan 8.150 nan 0.000 0.444 260 L N -0.551 120.696 121.223 0.040 0.000 2.083 260 L HA -0.174 4.167 4.340 0.000 0.000 0.209 260 L C 2.522 179.522 176.870 0.216 0.000 1.083 260 L CA 1.073 55.989 54.840 0.127 0.000 0.752 260 L CB -0.512 41.595 42.059 0.080 0.000 0.899 260 L HN 0.258 nan 8.230 nan 0.000 0.433 261 V N -0.922 119.063 119.914 0.117 0.000 2.343 261 V HA -0.248 3.872 4.120 0.000 0.000 0.247 261 V C 2.398 178.547 176.094 0.093 0.000 1.051 261 V CA 1.490 63.857 62.300 0.111 0.000 1.036 261 V CB -0.256 31.636 31.823 0.115 0.000 0.654 261 V HN 0.194 nan 8.190 nan 0.000 0.451 262 V N -1.028 118.950 119.914 0.107 0.000 2.343 262 V HA -0.280 3.840 4.120 0.000 0.000 0.247 262 V C 2.009 178.157 176.094 0.089 0.000 1.051 262 V CA 2.392 64.746 62.300 0.090 0.000 1.036 262 V CB -0.659 31.218 31.823 0.090 0.000 0.654 262 V HN 0.831 nan 8.190 nan 0.000 0.451 263 W N 1.030 122.290 121.300 -0.067 0.000 2.379 263 W HA -0.144 4.516 4.660 0.000 0.000 0.307 263 W C 2.431 178.846 176.519 -0.173 0.000 1.200 263 W CA 1.994 59.283 57.345 -0.094 0.000 1.297 263 W CB -0.479 28.931 29.460 -0.082 0.000 1.140 263 W HN 0.171 nan 8.180 nan 0.000 0.507 264 A N 0.966 123.603 122.820 -0.305 0.000 1.883 264 A HA -0.244 4.076 4.320 0.000 0.000 0.217 264 A C 2.145 179.194 177.584 -0.891 0.000 1.186 264 A CA 2.071 53.561 52.037 -0.913 0.000 0.624 264 A CB -1.174 17.382 19.000 -0.740 0.000 0.822 264 A HN 0.440 nan 8.150 nan 0.000 0.444 265 R N -0.505 119.770 120.500 -0.374 0.000 2.139 265 R HA -0.178 4.163 4.340 0.000 0.000 0.243 265 R C 0.552 176.806 176.300 -0.077 0.000 1.145 265 R CA 1.827 57.897 56.100 -0.050 0.000 0.976 265 R CB -0.236 30.089 30.300 0.043 0.000 0.866 265 R HN 0.459 nan 8.270 nan 0.000 0.449 266 D N -0.005 120.272 120.400 -0.204 0.000 2.339 266 D HA 0.036 4.676 4.640 0.000 0.000 0.217 266 D C 0.184 176.327 176.300 -0.263 0.000 1.050 266 D CA 0.073 53.967 54.000 -0.177 0.000 0.856 266 D CB 0.222 40.945 40.800 -0.129 0.000 0.922 266 D HN 0.121 nan 8.370 nan 0.000 0.518 267 I N 2.718 123.037 120.570 -0.418 0.000 2.668 267 I HA 0.023 4.193 4.170 0.000 0.000 0.285 267 I C -2.019 173.985 176.117 -0.189 0.000 1.168 267 I CA -1.932 59.127 61.300 -0.402 0.000 1.424 267 I CB -0.041 37.624 38.000 -0.559 0.000 1.377 267 I HN -0.343 nan 8.210 nan 0.000 0.560 268 P HA -0.052 nan 4.420 nan 0.000 0.260 268 P C 0.160 177.298 177.300 -0.270 0.000 1.172 268 P CA 0.830 63.727 63.100 -0.338 0.000 0.760 268 P CB 0.121 31.583 31.700 -0.397 0.000 0.773 269 H N -0.128 118.945 119.070 0.005 0.000 4.123 269 H HA -0.225 4.331 4.556 0.000 0.000 0.146 269 H C 1.098 176.437 175.328 0.019 0.000 0.800 269 H CA 1.224 57.274 56.048 0.003 0.000 1.256 269 H CB -2.205 27.549 29.762 -0.012 0.000 0.848 269 H HN 0.454 nan 8.280 nan 0.000 0.462 270 F N 2.757 122.696 119.950 -0.018 0.000 2.134 270 F HA -0.209 4.318 4.527 0.000 0.000 0.299 270 F C 2.651 178.434 175.800 -0.029 0.000 1.097 270 F CA 2.280 60.252 58.000 -0.046 0.000 1.264 270 F CB -0.091 38.839 39.000 -0.117 0.000 1.001 270 F HN 0.255 nan 8.300 nan 0.000 0.479 271 S N -0.594 115.166 115.700 0.100 0.000 2.474 271 S HA -0.214 4.257 4.470 0.000 0.000 0.235 271 S C 1.721 176.288 174.600 -0.055 0.000 0.997 271 S CA 1.096 59.307 58.200 0.018 0.000 0.949 271 S CB -0.685 62.551 63.200 0.061 0.000 0.766 271 S HN 0.645 nan 8.310 nan 0.000 0.517 272 Q N 0.347 120.123 119.800 -0.040 0.000 2.311 272 Q HA 0.243 4.583 4.340 0.000 0.000 0.203 272 Q C 0.257 176.201 176.000 -0.093 0.000 0.954 272 Q CA 0.219 56.000 55.803 -0.037 0.000 0.885 272 Q CB -0.229 28.520 28.738 0.017 0.000 0.963 272 Q HN 0.581 nan 8.270 nan 0.000 0.471 273 L N 1.486 122.601 121.223 -0.179 0.000 2.467 273 L HA 0.030 4.370 4.340 0.000 0.000 0.270 273 L C 0.553 177.311 176.870 -0.187 0.000 1.205 273 L CA -0.446 54.264 54.840 -0.216 0.000 0.828 273 L CB 0.194 42.030 42.059 -0.372 0.000 1.101 273 L HN 0.058 nan 8.230 nan 0.000 0.479 274 E N 1.300 121.416 120.200 -0.141 0.000 2.452 274 E HA -0.146 4.205 4.350 0.000 0.000 0.261 274 E C 0.718 177.244 176.600 -0.122 0.000 0.987 274 E CA -0.089 56.249 56.400 -0.104 0.000 0.926 274 E CB 0.781 30.434 29.700 -0.079 0.000 0.934 274 E HN 0.445 nan 8.360 nan 0.000 0.452 275 M N 3.820 123.368 119.600 -0.086 0.000 2.082 275 M HA -0.174 4.306 4.480 0.000 0.000 0.258 275 M C 1.164 177.431 176.300 -0.056 0.000 1.069 275 M CA 1.864 57.122 55.300 -0.069 0.000 1.102 275 M CB -0.225 32.355 32.600 -0.034 0.000 1.336 275 M HN 0.608 nan 8.290 nan 0.000 0.404 276 E N 0.187 120.360 120.200 -0.045 0.000 2.204 276 E HA -0.164 4.186 4.350 0.000 0.000 0.195 276 E C 1.701 178.281 176.600 -0.034 0.000 0.990 276 E CA 1.203 57.585 56.400 -0.030 0.000 0.821 276 E CB -0.510 29.174 29.700 -0.027 0.000 0.750 276 E HN 0.596 nan 8.360 nan 0.000 0.477 277 D N 0.544 120.904 120.400 -0.066 0.000 2.162 277 D HA -0.067 4.573 4.640 0.000 0.000 0.203 277 D C 1.967 178.217 176.300 -0.084 0.000 0.967 277 D CA 0.584 54.540 54.000 -0.073 0.000 0.840 277 D CB -0.100 40.638 40.800 -0.104 0.000 0.972 277 D HN 0.220 nan 8.370 nan 0.000 0.482 278 Q N 0.185 119.882 119.800 -0.172 0.000 2.061 278 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 278 Q C 2.385 178.471 176.000 0.143 0.000 0.984 278 Q CA 0.955 56.650 55.803 -0.181 0.000 0.846 278 Q CB -0.083 28.510 28.738 -0.241 0.000 0.902 278 Q HN 0.349 nan 8.270 nan 0.000 0.421 279 I N 0.561 121.183 120.570 0.086 0.000 2.163 279 I HA -0.316 3.854 4.170 0.000 0.000 0.243 279 I C 2.213 178.410 176.117 0.132 0.000 1.085 279 I CA 1.171 62.540 61.300 0.115 0.000 1.347 279 I CB -0.291 37.741 38.000 0.053 0.000 1.044 279 I HN 0.215 nan 8.210 nan 0.000 0.408 280 L N 0.069 121.345 121.223 0.088 0.000 2.083 280 L HA -0.215 4.126 4.340 0.000 0.000 0.209 280 L C 2.518 179.468 176.870 0.134 0.000 1.083 280 L CA 1.213 56.108 54.840 0.091 0.000 0.752 280 L CB -0.460 41.626 42.059 0.045 0.000 0.899 280 L HN 0.278 nan 8.230 nan 0.000 0.433 281 L N -0.559 120.759 121.223 0.160 0.000 2.056 281 L HA -0.222 4.118 4.340 0.000 0.000 0.207 281 L C 2.463 179.485 176.870 0.254 0.000 1.078 281 L CA 1.353 56.315 54.840 0.204 0.000 0.749 281 L CB -0.354 41.872 42.059 0.279 0.000 0.901 281 L HN 0.219 nan 8.230 nan 0.000 0.433 282 I N -0.170 120.587 120.570 0.312 0.000 2.252 282 I HA -0.286 3.885 4.170 0.000 0.000 0.245 282 I C 2.677 179.055 176.117 0.435 0.000 1.102 282 I CA 1.200 62.703 61.300 0.338 0.000 1.385 282 I CB -0.230 37.966 38.000 0.326 0.000 1.064 282 I HN 0.220 nan 8.210 nan 0.000 0.414 283 K N 1.124 121.756 120.400 0.387 0.000 2.097 283 K HA -0.149 4.171 4.320 0.000 0.000 0.206 283 K C 1.987 178.830 176.600 0.404 0.000 1.049 283 K CA 1.588 58.165 56.287 0.482 0.000 0.933 283 K CB -0.272 32.391 32.500 0.272 0.000 0.717 283 K HN 0.378 nan 8.250 nan 0.000 0.442 284 G N -0.545 108.393 108.800 0.229 0.000 2.572 284 G HA2 -0.135 3.825 3.960 0.000 0.000 0.216 284 G HA3 -0.135 3.825 3.960 0.000 0.000 0.216 284 G C 1.216 176.155 174.900 0.066 0.000 1.133 284 G CA 0.741 45.906 45.100 0.109 0.000 0.791 284 G HN 0.459 nan 8.290 nan 0.000 0.538 285 S N -0.642 115.137 115.700 0.132 0.000 2.578 285 S HA 0.025 4.495 4.470 0.000 0.000 0.228 285 S C 1.883 176.543 174.600 0.100 0.000 1.022 285 S CA 0.190 58.438 58.200 0.080 0.000 0.967 285 S CB -0.632 62.636 63.200 0.113 0.000 0.914 285 S HN 0.666 nan 8.310 nan 0.000 0.515 286 W N 2.931 124.333 121.300 0.171 0.000 2.338 286 W HA -0.149 4.511 4.660 0.000 0.000 0.304 286 W C 1.420 177.993 176.519 0.090 0.000 1.212 286 W CA 1.263 58.687 57.345 0.131 0.000 1.264 286 W CB -1.248 28.317 29.460 0.175 0.000 1.142 286 W HN 0.475 nan 8.180 nan 0.000 0.512 287 N N 0.906 119.149 118.700 -0.762 0.000 2.142 287 N HA -0.201 4.540 4.740 0.000 0.000 0.186 287 N C 1.850 177.197 175.510 -0.273 0.000 1.023 287 N CA 2.338 54.904 53.050 -0.807 0.000 0.852 287 N CB -0.381 37.301 38.487 -1.342 0.000 0.998 287 N HN 0.221 nan 8.380 nan 0.000 0.424 288 E N -0.018 120.074 120.200 -0.180 0.000 2.085 288 E HA -0.172 4.178 4.350 0.000 0.000 0.194 288 E C 1.963 178.565 176.600 0.004 0.000 0.994 288 E CA 0.990 57.345 56.400 -0.075 0.000 0.801 288 E CB -0.112 29.541 29.700 -0.078 0.000 0.743 288 E HN 0.423 nan 8.360 nan 0.000 0.453 289 L N 0.660 121.898 121.223 0.024 0.000 2.083 289 L HA -0.193 4.147 4.340 0.000 0.000 0.209 289 L C 2.433 179.363 176.870 0.101 0.000 1.083 289 L CA 0.768 55.647 54.840 0.066 0.000 0.752 289 L CB -0.301 41.777 42.059 0.032 0.000 0.899 289 L HN 0.187 nan 8.230 nan 0.000 0.433 290 L N -0.620 120.660 121.223 0.096 0.000 2.046 290 L HA -0.232 4.108 4.340 0.000 0.000 0.208 290 L C 2.492 179.414 176.870 0.086 0.000 1.077 290 L CA 1.275 56.172 54.840 0.096 0.000 0.747 290 L CB -0.452 41.688 42.059 0.134 0.000 0.896 290 L HN 0.287 nan 8.230 nan 0.000 0.432 291 L N -1.533 119.733 121.223 0.071 0.000 2.093 291 L HA -0.227 4.113 4.340 0.000 0.000 0.208 291 L C 2.531 179.503 176.870 0.169 0.000 1.085 291 L CA 0.958 55.844 54.840 0.076 0.000 0.755 291 L CB -0.509 41.572 42.059 0.038 0.000 0.904 291 L HN 0.150 nan 8.230 nan 0.000 0.435 292 F N 0.915 120.882 119.950 0.028 0.000 2.146 292 F HA -0.161 4.366 4.527 0.000 0.000 0.298 292 F C 2.410 178.326 175.800 0.193 0.000 1.096 292 F CA 0.985 59.037 58.000 0.087 0.000 1.275 292 F CB -0.389 38.628 39.000 0.028 0.000 1.008 292 F HN -0.006 nan 8.300 nan 0.000 0.480 293 A N 0.405 123.330 122.820 0.176 0.000 1.898 293 A HA -0.116 4.204 4.320 0.000 0.000 0.216 293 A C 2.356 179.979 177.584 0.064 0.000 1.181 293 A CA 1.706 53.816 52.037 0.121 0.000 0.620 293 A CB -1.111 17.950 19.000 0.101 0.000 0.819 293 A HN 0.438 nan 8.150 nan 0.000 0.442 294 I N -0.231 120.368 120.570 0.048 0.000 2.226 294 I HA -0.295 3.876 4.170 0.000 0.000 0.245 294 I C 2.972 179.078 176.117 -0.018 0.000 1.100 294 I CA 1.091 62.394 61.300 0.006 0.000 1.374 294 I CB -0.318 37.677 38.000 -0.009 0.000 1.057 294 I HN 0.367 nan 8.210 nan 0.000 0.413 295 A N 0.527 123.349 122.820 0.003 0.000 1.902 295 A HA -0.264 4.056 4.320 0.000 0.000 0.217 295 A C 2.279 179.842 177.584 -0.035 0.000 1.181 295 A CA 1.340 53.369 52.037 -0.013 0.000 0.623 295 A CB -1.123 17.909 19.000 0.054 0.000 0.818 295 A HN 0.736 nan 8.150 nan 0.000 0.443 296 W N 0.765 121.870 121.300 -0.324 0.000 2.355 296 W HA -0.167 4.493 4.660 0.000 0.000 0.309 296 W C 2.158 178.475 176.519 -0.336 0.000 1.206 296 W CA 1.638 58.699 57.345 -0.472 0.000 1.284 296 W CB -0.190 28.720 29.460 -0.918 0.000 1.145 296 W HN 0.304 nan 8.180 nan 0.000 0.502 297 R N 0.044 120.431 120.500 -0.188 0.000 2.148 297 R HA -0.072 4.268 4.340 0.000 0.000 0.223 297 R C 2.241 178.457 176.300 -0.140 0.000 1.088 297 R CA 1.485 57.457 56.100 -0.214 0.000 0.985 297 R CB -0.463 29.804 30.300 -0.056 0.000 0.880 297 R HN 0.009 nan 8.270 nan 0.000 0.451 298 S N 0.824 116.470 115.700 -0.089 0.000 2.522 298 S HA 0.014 4.485 4.470 0.000 0.000 0.227 298 S C 1.744 176.302 174.600 -0.070 0.000 0.986 298 S CA 0.614 58.813 58.200 -0.001 0.000 0.929 298 S CB 0.042 63.206 63.200 -0.059 0.000 0.769 298 S HN 0.253 nan 8.310 nan 0.000 0.529 299 M N 1.436 120.908 119.600 -0.213 0.000 2.149 299 M HA -0.207 4.273 4.480 0.000 0.000 0.261 299 M C 2.242 178.387 176.300 -0.259 0.000 1.064 299 M CA 1.603 56.758 55.300 -0.241 0.000 1.102 299 M CB -0.615 31.768 32.600 -0.363 0.000 1.369 299 M HN 0.453 nan 8.290 nan 0.000 0.408 300 E N 0.046 120.022 120.200 -0.372 0.000 2.338 300 E HA -0.150 4.200 4.350 0.000 0.000 0.197 300 E C 1.046 177.322 176.600 -0.540 0.000 1.007 300 E CA 1.042 57.147 56.400 -0.492 0.000 0.849 300 E CB -0.262 29.042 29.700 -0.661 0.000 0.774 300 E HN 0.445 nan 8.360 nan 0.000 0.506 301 F N 1.164 121.036 119.950 -0.129 0.000 2.693 301 F HA 0.315 4.843 4.527 0.000 0.000 0.303 301 F C 0.439 176.190 175.800 -0.081 0.000 1.097 301 F CA -0.343 57.601 58.000 -0.093 0.000 1.330 301 F CB 0.261 39.210 39.000 -0.085 0.000 1.067 301 F HN -0.094 nan 8.300 nan 0.000 0.565 302 L N 0.527 121.759 121.223 0.014 0.000 2.380 302 L HA 0.181 4.521 4.340 0.000 0.000 0.273 302 L C 0.821 177.684 176.870 -0.011 0.000 1.138 302 L CA -0.332 54.507 54.840 -0.003 0.000 0.832 302 L CB 0.391 42.425 42.059 -0.041 0.000 1.124 302 L HN -0.039 nan 8.230 nan 0.000 0.454 303 T N 1.598 116.154 114.554 0.003 0.000 2.946 303 T HA 0.122 4.472 4.350 0.000 0.000 0.311 303 T C 0.582 175.272 174.700 -0.016 0.000 1.063 303 T CA -0.210 61.889 62.100 -0.000 0.000 1.139 303 T CB 0.489 69.361 68.868 0.006 0.000 0.994 303 T HN 0.734 nan 8.240 nan 0.000 0.547 304 E N 1.607 121.795 120.200 -0.020 0.000 2.481 304 E HA 0.391 4.741 4.350 0.000 0.000 0.263 304 E C 0.681 177.269 176.600 -0.019 0.000 0.992 304 E CA 0.212 56.596 56.400 -0.026 0.000 0.938 304 E CB -0.655 29.031 29.700 -0.023 0.000 0.933 304 E HN 0.890 nan 8.360 nan 0.000 0.453 317 T N 0.359 114.918 114.554 0.009 0.000 3.541 317 T HA 0.665 5.016 4.350 0.000 0.000 0.309 317 T C 0.720 175.428 174.700 0.014 0.000 0.973 317 T CA 0.597 62.704 62.100 0.011 0.000 0.993 317 T CB 0.026 68.900 68.868 0.012 0.000 1.206 317 T HN 1.037 nan 8.240 nan 0.000 0.489 318 S N 4.288 119.996 115.700 0.013 0.000 2.546 318 S HA 0.352 4.822 4.470 0.000 0.000 0.290 318 S C -2.054 172.558 174.600 0.020 0.000 1.262 318 S CA -0.810 57.399 58.200 0.015 0.000 1.083 318 S CB 0.212 63.420 63.200 0.014 0.000 0.859 318 S HN 0.450 nan 8.310 nan 0.000 0.495 319 P HA 0.210 nan 4.420 nan 0.000 0.267 319 P C -2.679 174.650 177.300 0.047 0.000 1.209 319 P CA -1.221 61.904 63.100 0.043 0.000 0.763 319 P CB -0.343 31.388 31.700 0.051 0.000 0.816 320 P HA 0.032 nan 4.420 nan 0.000 0.266 320 P C 0.867 178.219 177.300 0.087 0.000 1.195 320 P CA 0.312 63.439 63.100 0.046 0.000 0.768 320 P CB 0.340 32.054 31.700 0.022 0.000 0.838 321 Q N 1.340 121.146 119.800 0.010 0.000 2.352 321 Q HA 0.203 4.543 4.340 0.000 0.000 0.212 321 Q C 0.162 176.080 176.000 -0.138 0.000 0.888 321 Q CA 0.493 56.221 55.803 -0.125 0.000 0.934 321 Q CB 0.471 29.043 28.738 -0.277 0.000 1.093 321 Q HN 0.480 nan 8.270 nan 0.000 0.523 322 L N 1.084 122.291 121.223 -0.027 0.000 2.362 322 L HA 0.544 4.884 4.340 0.000 0.000 0.275 322 L C -0.589 176.229 176.870 -0.088 0.000 0.998 322 L CA -0.439 54.357 54.840 -0.074 0.000 0.820 322 L CB 2.147 44.060 42.059 -0.244 0.000 1.270 322 L HN -0.006 nan 8.230 nan 0.000 0.415 323 M N 3.441 122.989 119.600 -0.087 0.000 2.294 323 M HA 0.391 4.871 4.480 0.000 0.000 0.335 323 M C -1.117 175.093 176.300 -0.149 0.000 1.079 323 M CA -0.372 54.807 55.300 -0.201 0.000 0.982 323 M CB 1.767 34.163 32.600 -0.341 0.000 1.651 323 M HN 0.728 nan 8.290 nan 0.000 0.437 324 C N 7.002 126.246 119.300 -0.093 0.000 2.225 324 C HA 0.368 4.828 4.460 0.000 0.000 0.328 324 C C 1.233 176.208 174.990 -0.025 0.000 1.187 324 C CA -0.606 58.386 59.018 -0.044 0.000 1.665 324 C CB -1.200 26.618 27.740 0.130 0.000 2.253 324 C HN 1.101 nan 8.230 nan 0.000 0.497 325 L N 5.250 126.456 121.223 -0.029 0.000 2.341 325 L HA 0.164 4.504 4.340 0.000 0.000 0.214 325 L C 0.885 177.755 176.870 0.000 0.000 1.115 325 L CA 0.637 55.470 54.840 -0.012 0.000 0.820 325 L CB -0.544 41.510 42.059 -0.009 0.000 0.944 325 L HN 0.819 nan 8.230 nan 0.000 0.452 326 M N -4.064 115.539 119.600 0.004 0.000 2.918 326 M HA 0.426 4.906 4.480 0.000 0.000 0.272 326 M C -2.991 173.324 176.300 0.024 0.000 1.082 326 M CA -1.489 53.818 55.300 0.011 0.000 0.799 326 M CB 1.200 33.803 32.600 0.004 0.000 1.659 326 M HN -0.399 nan 8.290 nan 0.000 0.533 327 P HA 0.259 nan 4.420 nan 0.000 0.263 327 P C 0.745 178.065 177.300 0.035 0.000 1.195 327 P CA 1.870 64.994 63.100 0.039 0.000 0.762 327 P CB 0.427 32.139 31.700 0.020 0.000 0.799 328 G N 2.224 111.056 108.800 0.054 0.000 2.136 328 G HA2 -0.210 3.750 3.960 0.000 0.000 0.242 328 G HA3 -0.210 3.750 3.960 0.000 0.000 0.242 328 G C -0.161 174.740 174.900 0.002 0.000 0.989 328 G CA 0.210 45.328 45.100 0.031 0.000 0.682 328 G HN 0.588 nan 8.290 nan 0.000 0.522 329 M N 1.619 121.211 119.600 -0.013 0.000 2.182 329 M HA 0.601 5.081 4.480 0.000 0.000 0.266 329 M C -0.175 176.076 176.300 -0.082 0.000 0.989 329 M CA -0.173 55.105 55.300 -0.037 0.000 1.003 329 M CB 1.303 33.893 32.600 -0.018 0.000 1.812 329 M HN 0.691 nan 8.290 nan 0.000 0.472 330 T N 2.242 116.720 114.554 -0.128 0.000 2.887 330 T HA 0.790 5.140 4.350 0.000 0.000 0.288 330 T C -1.086 173.567 174.700 -0.079 0.000 1.021 330 T CA -0.879 61.107 62.100 -0.190 0.000 1.000 330 T CB 1.749 70.369 68.868 -0.413 0.000 1.034 330 T HN 0.798 nan 8.240 nan 0.000 0.467 331 L N 2.739 123.948 121.223 -0.022 0.000 2.296 331 L HA 0.459 4.799 4.340 0.000 0.000 0.286 331 L C -0.184 176.763 176.870 0.128 0.000 1.023 331 L CA -0.513 54.368 54.840 0.068 0.000 0.812 331 L CB 0.841 42.976 42.059 0.127 0.000 1.223 331 L HN 0.885 nan 8.230 nan 0.000 0.421 332 H N 3.995 123.053 119.070 -0.020 0.000 2.562 332 H HA 0.202 4.758 4.556 0.000 0.000 0.352 332 H C 0.820 176.005 175.328 -0.238 0.000 1.125 332 H CA 0.188 56.200 56.048 -0.059 0.000 1.379 332 H CB 1.336 31.047 29.762 -0.085 0.000 1.464 332 H HN 0.857 nan 8.280 nan 0.000 0.563 333 R N 2.908 123.058 120.500 -0.583 0.000 2.117 333 R HA -0.181 4.159 4.340 0.000 0.000 0.243 333 R C 1.166 177.220 176.300 -0.409 0.000 1.143 333 R CA 1.786 57.329 56.100 -0.929 0.000 0.968 333 R CB 0.105 30.024 30.300 -0.636 0.000 0.863 333 R HN 0.606 nan 8.270 nan 0.000 0.444 334 N N -0.104 118.654 118.700 0.096 0.000 2.223 334 N HA -0.103 4.637 4.740 0.000 0.000 0.185 334 N C 1.613 177.059 175.510 -0.106 0.000 1.016 334 N CA 1.598 54.645 53.050 -0.005 0.000 0.863 334 N CB -0.195 38.291 38.487 -0.001 0.000 0.983 334 N HN 0.152 nan 8.380 nan 0.000 0.429 335 S N 0.493 116.130 115.700 -0.105 0.000 2.387 335 S HA 0.047 4.517 4.470 0.000 0.000 0.226 335 S C 2.077 176.551 174.600 -0.210 0.000 1.026 335 S CA 0.813 58.925 58.200 -0.146 0.000 0.972 335 S CB -0.204 62.937 63.200 -0.098 0.000 0.814 335 S HN 0.481 nan 8.310 nan 0.000 0.477 336 A N 1.694 124.344 122.820 -0.284 0.000 1.902 336 A HA -0.021 4.299 4.320 0.000 0.000 0.217 336 A C 2.102 179.537 177.584 -0.247 0.000 1.181 336 A CA 1.175 53.032 52.037 -0.300 0.000 0.623 336 A CB -0.763 17.893 19.000 -0.572 0.000 0.818 336 A HN 0.441 nan 8.150 nan 0.000 0.443 337 L N -1.026 120.047 121.223 -0.250 0.000 2.046 337 L HA -0.236 4.104 4.340 0.000 0.000 0.208 337 L C 2.892 179.686 176.870 -0.126 0.000 1.077 337 L CA 1.807 56.550 54.840 -0.162 0.000 0.747 337 L CB -0.476 41.500 42.059 -0.138 0.000 0.896 337 L HN 0.566 nan 8.230 nan 0.000 0.432 338 Q N -0.041 119.672 119.800 -0.145 0.000 2.119 338 Q HA -0.186 4.154 4.340 0.000 0.000 0.201 338 Q C 2.108 178.008 176.000 -0.167 0.000 0.972 338 Q CA 1.503 57.222 55.803 -0.140 0.000 0.847 338 Q CB -0.018 28.622 28.738 -0.164 0.000 0.903 338 Q HN 0.532 nan 8.270 nan 0.000 0.433 339 A N -0.552 122.139 122.820 -0.215 0.000 2.206 339 A HA 0.214 4.534 4.320 0.000 0.000 0.211 339 A C 1.447 178.974 177.584 -0.096 0.000 1.158 339 A CA 0.950 52.842 52.037 -0.242 0.000 0.761 339 A CB -0.329 18.468 19.000 -0.338 0.000 0.801 339 A HN 0.610 nan 8.150 nan 0.000 0.473 340 G N -1.630 107.133 108.800 -0.063 0.000 2.141 340 G HA2 -0.177 3.784 3.960 0.000 0.000 0.242 340 G HA3 -0.177 3.784 3.960 0.000 0.000 0.242 340 G C 0.615 175.478 174.900 -0.062 0.000 0.982 340 G CA 0.675 45.776 45.100 0.002 0.000 0.662 340 G HN 1.674 nan 8.290 nan 0.000 0.527 341 V N -2.140 117.687 119.914 -0.146 0.000 3.006 341 V HA 0.717 4.837 4.120 0.000 0.000 0.357 341 V C 1.766 177.831 176.094 -0.049 0.000 1.377 341 V CA 1.037 63.210 62.300 -0.212 0.000 1.198 341 V CB 0.072 31.693 31.823 -0.338 0.000 1.216 341 V HN 0.780 nan 8.190 nan 0.000 0.520 342 G N 0.401 109.171 108.800 -0.049 0.000 2.432 342 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 342 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 342 G C 1.220 176.166 174.900 0.076 0.000 1.135 342 G CA 1.176 46.255 45.100 -0.035 0.000 0.767 342 G HN 0.565 nan 8.290 nan 0.000 0.550 343 Q N -0.340 119.508 119.800 0.081 0.000 2.050 343 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 343 Q C 2.428 178.510 176.000 0.137 0.000 0.980 343 Q CA 1.110 56.975 55.803 0.102 0.000 0.840 343 Q CB -0.203 28.589 28.738 0.091 0.000 0.898 343 Q HN 0.529 nan 8.270 nan 0.000 0.424 344 I N 0.150 120.825 120.570 0.175 0.000 2.394 344 I HA -0.233 3.937 4.170 0.000 0.000 0.251 344 I C 1.958 178.168 176.117 0.156 0.000 1.136 344 I CA 0.703 62.102 61.300 0.166 0.000 1.425 344 I CB -0.054 38.084 38.000 0.231 0.000 1.079 344 I HN 0.297 nan 8.210 nan 0.000 0.425 345 F N 1.979 121.933 119.950 0.006 0.000 2.095 345 F HA -0.302 4.226 4.527 0.000 0.000 0.298 345 F C 2.022 177.816 175.800 -0.010 0.000 1.104 345 F CA 2.076 60.067 58.000 -0.015 0.000 1.232 345 F CB -0.399 38.576 39.000 -0.041 0.000 0.987 345 F HN 0.136 nan 8.300 nan 0.000 0.475 346 D N -0.051 120.538 120.400 0.315 0.000 2.144 346 D HA -0.123 4.517 4.640 0.000 0.000 0.199 346 D C 2.425 178.762 176.300 0.061 0.000 0.984 346 D CA 1.048 55.157 54.000 0.183 0.000 0.834 346 D CB -0.317 40.573 40.800 0.150 0.000 0.955 346 D HN 0.337 nan 8.370 nan 0.000 0.465 347 R N 0.293 120.829 120.500 0.059 0.000 2.081 347 R HA -0.063 4.277 4.340 0.000 0.000 0.235 347 R C 2.366 178.667 176.300 0.003 0.000 1.131 347 R CA 0.671 56.791 56.100 0.033 0.000 0.960 347 R CB -0.463 29.863 30.300 0.043 0.000 0.856 347 R HN 0.100 nan 8.270 nan 0.000 0.436 348 V N 1.720 121.616 119.914 -0.030 0.000 2.287 348 V HA -0.236 3.884 4.120 0.000 0.000 0.248 348 V C 2.304 178.345 176.094 -0.089 0.000 1.053 348 V CA 1.704 63.967 62.300 -0.062 0.000 1.027 348 V CB -0.394 31.354 31.823 -0.126 0.000 0.646 348 V HN 0.305 nan 8.190 nan 0.000 0.447 349 L N 0.446 121.577 121.223 -0.153 0.000 2.217 349 L HA -0.077 4.263 4.340 0.000 0.000 0.211 349 L C 2.514 179.354 176.870 -0.050 0.000 1.107 349 L CA 1.570 56.331 54.840 -0.133 0.000 0.783 349 L CB -0.532 41.411 42.059 -0.192 0.000 0.919 349 L HN 0.569 nan 8.230 nan 0.000 0.442 350 S N -1.153 114.535 115.700 -0.020 0.000 2.460 350 S HA -0.022 4.448 4.470 0.000 0.000 0.226 350 S C 1.630 176.238 174.600 0.013 0.000 1.057 350 S CA -0.029 58.172 58.200 0.003 0.000 0.948 350 S CB -0.077 63.131 63.200 0.015 0.000 0.822 350 S HN 0.387 nan 8.310 nan 0.000 0.512 351 E N 0.944 121.154 120.200 0.018 0.000 2.299 351 E HA 0.204 4.555 4.350 0.000 0.000 0.193 351 E C 1.603 178.232 176.600 0.048 0.000 0.998 351 E CA 0.566 56.984 56.400 0.030 0.000 0.851 351 E CB -0.031 29.686 29.700 0.028 0.000 0.795 351 E HN 0.506 nan 8.360 nan 0.000 0.492 352 L N -0.821 120.433 121.223 0.050 0.000 2.670 352 L HA 0.096 4.437 4.340 0.000 0.000 0.177 352 L C 2.426 179.339 176.870 0.072 0.000 1.181 352 L CA 0.094 54.990 54.840 0.093 0.000 0.856 352 L CB -0.513 41.620 42.059 0.123 0.000 1.205 352 L HN -0.035 nan 8.230 nan 0.000 0.506 353 S N 0.533 116.247 115.700 0.022 0.000 2.351 353 S HA -0.205 4.265 4.470 0.000 0.000 0.220 353 S C 1.884 176.478 174.600 -0.009 0.000 1.035 353 S CA 1.898 60.092 58.200 -0.011 0.000 1.031 353 S CB -0.328 62.837 63.200 -0.057 0.000 0.928 353 S HN 0.240 nan 8.310 nan 0.000 0.433 354 L N 2.062 123.279 121.223 -0.009 0.000 2.012 354 L HA -0.039 4.301 4.340 0.000 0.000 0.210 354 L C 2.199 179.076 176.870 0.013 0.000 1.073 354 L CA 1.922 56.758 54.840 -0.006 0.000 0.748 354 L CB -0.823 41.235 42.059 -0.003 0.000 0.891 354 L HN 0.120 nan 8.230 nan 0.000 0.431 355 K N -0.772 119.646 120.400 0.030 0.000 2.063 355 K HA -0.157 4.163 4.320 0.000 0.000 0.208 355 K C 2.097 178.734 176.600 0.062 0.000 1.048 355 K CA 1.943 58.257 56.287 0.044 0.000 0.928 355 K CB -0.435 32.097 32.500 0.054 0.000 0.713 355 K HN 0.437 nan 8.250 nan 0.000 0.442 356 M N -0.189 119.460 119.600 0.083 0.000 2.229 356 M HA -0.111 4.369 4.480 0.000 0.000 0.264 356 M C 2.304 178.649 176.300 0.075 0.000 1.063 356 M CA 1.155 56.526 55.300 0.119 0.000 1.114 356 M CB -0.175 32.533 32.600 0.180 0.000 1.387 356 M HN 0.080 nan 8.290 nan 0.000 0.420 357 R N -0.163 120.346 120.500 0.016 0.000 2.090 357 R HA -0.086 4.254 4.340 0.000 0.000 0.228 357 R C 1.837 178.138 176.300 0.002 0.000 1.110 357 R CA 1.609 57.696 56.100 -0.023 0.000 0.973 357 R CB -0.131 30.134 30.300 -0.059 0.000 0.869 357 R HN 0.200 nan 8.270 nan 0.000 0.440 358 T N 1.286 115.848 114.554 0.014 0.000 2.788 358 T HA -0.080 4.270 4.350 0.000 0.000 0.268 358 T C 1.555 176.275 174.700 0.033 0.000 1.044 358 T CA 0.849 62.960 62.100 0.018 0.000 1.139 358 T CB -0.009 68.870 68.868 0.018 0.000 0.867 358 T HN 0.192 nan 8.240 nan 0.000 0.454 359 L N 0.370 121.624 121.223 0.052 0.000 2.554 359 L HA 0.185 4.526 4.340 0.000 0.000 0.226 359 L C 0.434 177.354 176.870 0.083 0.000 1.137 359 L CA 0.339 55.221 54.840 0.069 0.000 0.863 359 L CB -0.108 42.004 42.059 0.087 0.000 0.985 359 L HN 0.231 nan 8.230 nan 0.000 0.451 360 R N -0.926 119.618 120.500 0.073 0.000 3.422 360 R HA -0.145 4.195 4.340 0.000 0.000 0.267 360 R C -0.126 176.260 176.300 0.143 0.000 1.074 360 R CA 0.087 56.234 56.100 0.079 0.000 0.718 360 R CB -2.546 27.791 30.300 0.062 0.000 1.157 360 R HN 0.039 nan 8.270 nan 0.000 0.440 361 V N 1.931 121.963 119.914 0.196 0.000 2.617 361 V HA -0.058 4.062 4.120 0.000 0.000 0.304 361 V C 1.108 177.430 176.094 0.380 0.000 1.040 361 V CA 0.769 63.238 62.300 0.282 0.000 1.149 361 V CB 0.344 32.373 31.823 0.345 0.000 0.914 361 V HN 0.359 nan 8.190 nan 0.000 0.487 362 D N 3.214 123.804 120.400 0.317 0.000 2.487 362 D HA 0.261 4.902 4.640 0.000 0.000 0.262 362 D C 0.856 177.331 176.300 0.292 0.000 1.130 362 D CA -0.776 53.431 54.000 0.345 0.000 1.038 362 D CB 0.711 41.664 40.800 0.256 0.000 1.142 362 D HN 0.318 nan 8.370 nan 0.000 0.575 363 Q N 0.072 120.042 119.800 0.284 0.000 2.096 363 Q HA -0.165 4.176 4.340 0.000 0.000 0.204 363 Q C 1.916 177.911 176.000 -0.008 0.000 0.982 363 Q CA 2.593 58.487 55.803 0.153 0.000 0.850 363 Q CB -0.719 28.134 28.738 0.192 0.000 0.901 363 Q HN 0.600 nan 8.270 nan 0.000 0.422 364 A N 0.329 123.110 122.820 -0.066 0.000 1.908 364 A HA -0.246 4.074 4.320 0.000 0.000 0.218 364 A C 1.903 179.307 177.584 -0.301 0.000 1.181 364 A CA 1.803 53.669 52.037 -0.285 0.000 0.627 364 A CB -0.627 17.963 19.000 -0.683 0.000 0.818 364 A HN 0.602 nan 8.150 nan 0.000 0.445 365 E N -1.786 118.300 120.200 -0.191 0.000 2.072 365 E HA -0.177 4.173 4.350 0.000 0.000 0.191 365 E C 1.893 178.466 176.600 -0.046 0.000 0.985 365 E CA 1.292 57.656 56.400 -0.060 0.000 0.801 365 E CB -0.344 29.413 29.700 0.095 0.000 0.750 365 E HN 0.771 nan 8.360 nan 0.000 0.452 366 Y N 1.856 121.982 120.300 -0.291 0.000 2.128 366 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 366 Y C 2.248 177.992 175.900 -0.260 0.000 1.154 366 Y CA 1.687 59.497 58.100 -0.484 0.000 1.149 366 Y CB -0.418 37.213 38.460 -1.381 0.000 0.976 366 Y HN -0.024 nan 8.280 nan 0.000 0.505 367 V N -1.056 118.653 119.914 -0.343 0.000 2.515 367 V HA -0.076 4.044 4.120 0.000 0.000 0.250 367 V C 2.352 178.365 176.094 -0.136 0.000 1.058 367 V CA 1.527 63.654 62.300 -0.288 0.000 1.064 367 V CB -1.808 29.959 31.823 -0.094 0.000 0.675 367 V HN 0.431 nan 8.190 nan 0.000 0.461 368 A N 0.885 123.644 122.820 -0.101 0.000 1.898 368 A HA -0.001 4.319 4.320 0.000 0.000 0.216 368 A C 2.244 179.819 177.584 -0.016 0.000 1.181 368 A CA 2.044 54.066 52.037 -0.026 0.000 0.620 368 A CB -0.669 18.330 19.000 -0.002 0.000 0.819 368 A HN 0.559 nan 8.150 nan 0.000 0.442 369 L N -0.700 120.496 121.223 -0.045 0.000 2.083 369 L HA -0.204 4.137 4.340 0.000 0.000 0.209 369 L C 2.575 179.352 176.870 -0.154 0.000 1.083 369 L CA 1.597 56.390 54.840 -0.078 0.000 0.752 369 L CB -0.419 41.619 42.059 -0.034 0.000 0.899 369 L HN 0.365 nan 8.230 nan 0.000 0.433 370 K N 0.064 120.367 120.400 -0.162 0.000 2.032 370 K HA -0.183 4.137 4.320 0.000 0.000 0.209 370 K C 2.243 178.912 176.600 0.116 0.000 1.048 370 K CA 1.503 57.711 56.287 -0.133 0.000 0.927 370 K CB -0.301 31.993 32.500 -0.343 0.000 0.712 370 K HN 0.296 nan 8.250 nan 0.000 0.441 371 A N 1.360 124.278 122.820 0.164 0.000 1.902 371 A HA -0.142 4.178 4.320 0.000 0.000 0.217 371 A C 2.107 179.710 177.584 0.031 0.000 1.181 371 A CA 1.285 53.407 52.037 0.141 0.000 0.623 371 A CB -0.569 18.464 19.000 0.056 0.000 0.818 371 A HN 0.190 nan 8.150 nan 0.000 0.443 372 I N -0.461 120.102 120.570 -0.012 0.000 2.286 372 I HA -0.247 3.923 4.170 0.000 0.000 0.248 372 I C 2.229 178.312 176.117 -0.056 0.000 1.115 372 I CA 1.173 62.438 61.300 -0.059 0.000 1.392 372 I CB -0.287 37.706 38.000 -0.012 0.000 1.065 372 I HN 0.303 nan 8.210 nan 0.000 0.418 373 I N 0.107 120.635 120.570 -0.071 0.000 2.226 373 I HA -0.296 3.874 4.170 0.000 0.000 0.245 373 I C 2.482 178.600 176.117 0.001 0.000 1.100 373 I CA 1.181 62.432 61.300 -0.081 0.000 1.374 373 I CB -0.242 37.653 38.000 -0.175 0.000 1.057 373 I HN 0.238 nan 8.210 nan 0.000 0.413 374 L N 0.810 122.071 121.223 0.064 0.000 2.027 374 L HA -0.071 4.269 4.340 0.000 0.000 0.206 374 L C 1.304 178.226 176.870 0.087 0.000 1.074 374 L CA 1.787 56.692 54.840 0.109 0.000 0.745 374 L CB -0.354 41.784 42.059 0.131 0.000 0.898 374 L HN 0.093 nan 8.230 nan 0.000 0.433 375 L N 1.692 122.941 121.223 0.043 0.000 2.583 375 L HA 0.163 4.504 4.340 0.000 0.000 0.239 375 L C -0.167 176.692 176.870 -0.018 0.000 1.347 375 L CA -0.191 54.667 54.840 0.029 0.000 1.246 375 L CB -1.160 40.894 42.059 -0.009 0.000 1.496 375 L HN 0.249 nan 8.230 nan 0.000 0.413 376 N N 2.750 121.456 118.700 0.011 0.000 2.437 376 N HA 0.192 4.933 4.740 0.000 0.000 0.243 376 N C -1.424 174.086 175.510 0.000 0.000 1.041 376 N CA -2.185 50.863 53.050 -0.003 0.000 0.940 376 N CB 1.235 39.727 38.487 0.009 0.000 1.133 376 N HN 0.052 nan 8.380 nan 0.000 0.506 377 P HA -0.000 nan 4.420 nan 0.000 0.230 377 P C -0.266 177.033 177.300 -0.002 0.000 1.158 377 P CA 0.731 63.825 63.100 -0.010 0.000 0.769 377 P CB 0.516 32.206 31.700 -0.017 0.000 0.807 378 D N -0.291 120.110 120.400 0.003 0.000 2.328 378 D HA 0.041 4.681 4.640 0.000 0.000 0.226 378 D C 0.466 176.767 176.300 0.001 0.000 1.066 378 D CA 0.042 54.044 54.000 0.003 0.000 0.861 378 D CB 0.185 40.989 40.800 0.006 0.000 0.912 378 D HN 0.039 nan 8.370 nan 0.000 0.521 379 V N 1.928 121.845 119.914 0.005 0.000 2.599 379 V HA -0.071 4.049 4.120 0.000 0.000 0.300 379 V C 0.868 176.963 176.094 0.001 0.000 1.034 379 V CA 0.036 62.340 62.300 0.007 0.000 1.115 379 V CB 0.552 32.389 31.823 0.023 0.000 0.934 379 V HN -0.068 nan 8.190 nan 0.000 0.485 380 K N 3.688 124.086 120.400 -0.004 0.000 2.326 380 K HA 0.474 4.794 4.320 0.000 0.000 0.275 380 K C 1.164 177.761 176.600 -0.006 0.000 1.018 380 K CA 0.569 56.851 56.287 -0.007 0.000 0.962 380 K CB 0.731 33.224 32.500 -0.013 0.000 0.953 380 K HN 1.028 nan 8.250 nan 0.000 0.475 381 G N 1.762 110.557 108.800 -0.009 0.000 2.194 381 G HA2 -0.239 3.721 3.960 0.000 0.000 0.236 381 G HA3 -0.239 3.721 3.960 0.000 0.000 0.236 381 G C 0.117 175.010 174.900 -0.012 0.000 0.987 381 G CA -0.515 44.579 45.100 -0.010 0.000 0.635 381 G HN 0.447 nan 8.290 nan 0.000 0.520 382 L N 0.701 121.917 121.223 -0.012 0.000 2.485 382 L HA 0.214 4.554 4.340 0.000 0.000 0.275 382 L C 1.854 178.710 176.870 -0.023 0.000 1.207 382 L CA 0.704 55.533 54.840 -0.019 0.000 0.855 382 L CB 0.800 42.848 42.059 -0.019 0.000 1.114 382 L HN 0.260 nan 8.230 nan 0.000 0.485 383 K N 2.123 122.505 120.400 -0.030 0.000 2.098 383 K HA 0.022 4.342 4.320 0.000 0.000 0.203 383 K C 0.244 176.824 176.600 -0.032 0.000 1.051 383 K CA 0.796 57.065 56.287 -0.030 0.000 0.957 383 K CB 0.366 32.845 32.500 -0.034 0.000 0.738 383 K HN 0.602 nan 8.250 nan 0.000 0.447 384 N N 1.417 120.093 118.700 -0.040 0.000 2.918 384 N HA 0.057 4.797 4.740 0.000 0.000 0.270 384 N C -0.001 175.484 175.510 -0.042 0.000 1.536 384 N CA -0.055 52.970 53.050 -0.042 0.000 0.877 384 N CB 1.358 39.814 38.487 -0.051 0.000 1.190 384 N HN 0.185 nan 8.380 nan 0.000 0.492 385 R N 1.381 121.862 120.500 -0.032 0.000 2.105 385 R HA -0.175 4.166 4.340 0.000 0.000 0.239 385 R C 2.020 178.302 176.300 -0.030 0.000 1.135 385 R CA 1.671 57.754 56.100 -0.027 0.000 0.967 385 R CB 0.256 30.545 30.300 -0.019 0.000 0.861 385 R HN 0.336 nan 8.270 nan 0.000 0.442 386 Q N 0.761 120.544 119.800 -0.029 0.000 2.170 386 Q HA -0.210 4.130 4.340 0.000 0.000 0.203 386 Q C 1.298 177.273 176.000 -0.041 0.000 0.976 386 Q CA 1.865 57.650 55.803 -0.030 0.000 0.858 386 Q CB -0.354 28.367 28.738 -0.027 0.000 0.907 386 Q HN 0.554 nan 8.270 nan 0.000 0.433 387 E N 0.505 120.675 120.200 -0.050 0.000 2.150 387 E HA -0.080 4.270 4.350 0.000 0.000 0.193 387 E C 2.141 178.704 176.600 -0.061 0.000 0.985 387 E CA 1.263 57.625 56.400 -0.063 0.000 0.814 387 E CB 0.129 29.786 29.700 -0.071 0.000 0.752 387 E HN 0.207 nan 8.360 nan 0.000 0.466 388 V N 0.960 120.842 119.914 -0.053 0.000 2.488 388 V HA -0.193 3.928 4.120 0.000 0.000 0.246 388 V C 2.237 178.298 176.094 -0.055 0.000 1.046 388 V CA 1.605 63.878 62.300 -0.045 0.000 1.053 388 V CB -0.344 31.461 31.823 -0.031 0.000 0.679 388 V HN 0.221 nan 8.190 nan 0.000 0.458 389 E N 0.281 120.451 120.200 -0.050 0.000 2.085 389 E HA -0.199 4.151 4.350 0.000 0.000 0.194 389 E C 2.206 178.766 176.600 -0.067 0.000 0.994 389 E CA 1.554 57.921 56.400 -0.054 0.000 0.801 389 E CB -0.032 29.652 29.700 -0.026 0.000 0.743 389 E HN 0.404 nan 8.360 nan 0.000 0.453 390 V N 1.087 120.967 119.914 -0.057 0.000 2.343 390 V HA -0.269 3.851 4.120 0.000 0.000 0.247 390 V C 2.328 178.380 176.094 -0.070 0.000 1.051 390 V CA 1.479 63.744 62.300 -0.058 0.000 1.036 390 V CB -0.370 31.414 31.823 -0.066 0.000 0.654 390 V HN 0.350 nan 8.190 nan 0.000 0.451 391 L N -0.539 120.642 121.223 -0.070 0.000 2.056 391 L HA -0.148 4.193 4.340 0.000 0.000 0.207 391 L C 2.701 179.512 176.870 -0.099 0.000 1.078 391 L CA 1.719 56.528 54.840 -0.052 0.000 0.749 391 L CB -0.597 41.455 42.059 -0.011 0.000 0.901 391 L HN 0.254 nan 8.230 nan 0.000 0.433 392 R N 0.491 120.893 120.500 -0.164 0.000 2.075 392 R HA -0.221 4.119 4.340 0.000 0.000 0.232 392 R C 2.214 178.248 176.300 -0.443 0.000 1.126 392 R CA 1.588 57.484 56.100 -0.340 0.000 0.963 392 R CB -0.009 30.037 30.300 -0.423 0.000 0.858 392 R HN 0.189 nan 8.270 nan 0.000 0.435 393 E N 0.847 120.895 120.200 -0.253 0.000 2.118 393 E HA -0.186 4.164 4.350 0.000 0.000 0.195 393 E C 1.559 178.156 176.600 -0.006 0.000 0.992 393 E CA 1.655 58.006 56.400 -0.082 0.000 0.804 393 E CB 0.101 29.808 29.700 0.011 0.000 0.741 393 E HN 0.275 nan 8.360 nan 0.000 0.458 394 K N -0.594 119.788 120.400 -0.031 0.000 2.063 394 K HA -0.133 4.187 4.320 0.000 0.000 0.208 394 K C 2.032 178.652 176.600 0.034 0.000 1.048 394 K CA 1.545 57.838 56.287 0.010 0.000 0.928 394 K CB -0.125 32.381 32.500 0.010 0.000 0.713 394 K HN 0.235 nan 8.250 nan 0.000 0.442 395 M N -0.274 119.320 119.600 -0.010 0.000 2.175 395 M HA -0.085 4.396 4.480 0.000 0.000 0.264 395 M C 1.949 178.373 176.300 0.206 0.000 1.063 395 M CA 1.424 56.749 55.300 0.043 0.000 1.119 395 M CB -0.758 31.823 32.600 -0.031 0.000 1.377 395 M HN 0.019 nan 8.290 nan 0.000 0.415 396 F N 0.841 120.875 119.950 0.139 0.000 2.102 396 F HA -0.141 4.386 4.527 0.000 0.000 0.298 396 F C 2.401 178.241 175.800 0.067 0.000 1.105 396 F CA 0.968 59.115 58.000 0.245 0.000 1.239 396 F CB -1.443 37.711 39.000 0.256 0.000 0.991 396 F HN 0.080 nan 8.300 nan 0.000 0.474 397 L N -1.482 119.866 121.223 0.208 0.000 2.046 397 L HA -0.288 4.053 4.340 0.000 0.000 0.208 397 L C 2.615 179.513 176.870 0.046 0.000 1.077 397 L CA 1.153 56.024 54.840 0.053 0.000 0.747 397 L CB -0.881 41.207 42.059 0.049 0.000 0.896 397 L HN 0.205 nan 8.230 nan 0.000 0.432 398 C N -0.545 118.813 119.300 0.097 0.000 2.432 398 C HA -0.175 4.285 4.460 0.000 0.000 0.277 398 C C 2.722 177.800 174.990 0.147 0.000 1.249 398 C CA 0.599 59.679 59.018 0.103 0.000 1.725 398 C CB -0.647 27.148 27.740 0.093 0.000 2.028 398 C HN 0.455 nan 8.230 nan 0.000 0.477 399 L N 1.328 122.675 121.223 0.208 0.000 2.056 399 L HA -0.073 4.268 4.340 0.000 0.000 0.207 399 L C 2.035 179.058 176.870 0.255 0.000 1.078 399 L CA 2.368 57.389 54.840 0.301 0.000 0.749 399 L CB -1.020 41.314 42.059 0.459 0.000 0.901 399 L HN 0.330 nan 8.230 nan 0.000 0.433 400 D N -0.812 119.541 120.400 -0.079 0.000 2.123 400 D HA -0.288 4.352 4.640 0.000 0.000 0.196 400 D C 2.134 178.366 176.300 -0.113 0.000 0.992 400 D CA 1.519 55.262 54.000 -0.429 0.000 0.833 400 D CB -0.053 40.213 40.800 -0.890 0.000 0.954 400 D HN 0.563 nan 8.370 nan 0.000 0.455 401 E N -1.354 118.822 120.200 -0.040 0.000 2.058 401 E HA -0.275 4.075 4.350 0.000 0.000 0.194 401 E C 2.049 178.683 176.600 0.056 0.000 0.997 401 E CA 0.923 57.326 56.400 0.006 0.000 0.801 401 E CB -0.388 29.331 29.700 0.031 0.000 0.746 401 E HN 0.543 nan 8.360 nan 0.000 0.450 402 Y N 0.709 121.024 120.300 0.024 0.000 2.145 402 Y HA -0.288 4.262 4.550 0.001 0.000 0.286 402 Y C 2.369 178.301 175.900 0.054 0.000 1.145 402 Y CA 1.936 60.065 58.100 0.048 0.000 1.148 402 Y CB -0.506 37.998 38.460 0.072 0.000 0.981 402 Y HN 0.199 nan 8.280 nan 0.000 0.507 403 C N 0.744 120.117 119.300 0.121 0.000 2.429 403 C HA -0.156 4.304 4.460 0.000 0.000 0.277 403 C C 2.709 177.665 174.990 -0.057 0.000 1.262 403 C CA 1.364 60.410 59.018 0.046 0.000 1.733 403 C CB -1.227 26.630 27.740 0.195 0.000 2.010 403 C HN 0.543 nan 8.230 nan 0.000 0.483 404 R N 0.334 120.806 120.500 -0.045 0.000 2.092 404 R HA -0.058 4.282 4.340 0.000 0.000 0.231 404 R C 2.467 178.718 176.300 -0.083 0.000 1.119 404 R CA 1.142 57.209 56.100 -0.054 0.000 0.970 404 R CB -0.225 30.045 30.300 -0.049 0.000 0.864 404 R HN 0.608 nan 8.270 nan 0.000 0.440 405 R N -0.334 120.096 120.500 -0.118 0.000 2.062 405 R HA 0.055 4.395 4.340 0.000 0.000 0.226 405 R C 2.140 178.331 176.300 -0.182 0.000 1.125 405 R CA 1.375 57.400 56.100 -0.125 0.000 0.966 405 R CB -0.061 30.177 30.300 -0.104 0.000 0.861 405 R HN 0.060 nan 8.270 nan 0.000 0.433 406 S N 0.193 115.681 115.700 -0.352 0.000 2.527 406 S HA 0.099 4.569 4.470 0.000 0.000 0.222 406 S C 0.829 175.293 174.600 -0.227 0.000 0.985 406 S CA 0.480 58.450 58.200 -0.384 0.000 0.921 406 S CB 0.257 62.943 63.200 -0.856 0.000 0.772 406 S HN 0.185 nan 8.310 nan 0.000 0.529 407 R N 0.582 120.980 120.500 -0.170 0.000 2.583 407 R HA 0.145 4.485 4.340 0.000 0.000 0.282 407 R C 1.125 177.400 176.300 -0.041 0.000 1.288 407 R CA 0.175 56.233 56.100 -0.070 0.000 1.415 407 R CB 0.260 30.545 30.300 -0.026 0.000 1.331 407 R HN 0.322 nan 8.270 nan 0.000 0.719 408 S N -0.990 114.681 115.700 -0.049 0.000 2.402 408 S HA -0.230 4.241 4.470 0.000 0.000 0.233 408 S C 1.824 176.416 174.600 -0.014 0.000 1.030 408 S CA 1.807 59.988 58.200 -0.031 0.000 1.003 408 S CB -0.149 63.031 63.200 -0.034 0.000 0.813 408 S HN 0.392 nan 8.310 nan 0.000 0.477 409 S N 1.134 116.828 115.700 -0.010 0.000 2.515 409 S HA 0.053 4.523 4.470 0.000 0.000 0.231 409 S C 0.460 175.064 174.600 0.007 0.000 0.987 409 S CA 0.110 58.309 58.200 -0.002 0.000 0.936 409 S CB -0.466 62.733 63.200 -0.002 0.000 0.766 409 S HN 0.681 nan 8.310 nan 0.000 0.528 410 E N 2.035 122.242 120.200 0.012 0.000 2.167 410 E HA 0.224 4.574 4.350 0.000 0.000 0.247 410 E C -0.868 175.751 176.600 0.032 0.000 0.961 410 E CA -0.210 56.205 56.400 0.025 0.000 0.797 410 E CB 0.536 30.257 29.700 0.035 0.000 1.182 410 E HN 0.574 nan 8.360 nan 0.000 0.437 411 E N 0.566 120.782 120.200 0.027 0.000 2.360 411 E HA 0.185 4.535 4.350 0.000 0.000 0.269 411 E C 0.966 177.591 176.600 0.042 0.000 1.022 411 E CA 0.172 56.590 56.400 0.030 0.000 0.887 411 E CB 0.794 30.506 29.700 0.020 0.000 0.990 411 E HN 0.745 nan 8.360 nan 0.000 0.426 412 G N 2.768 111.603 108.800 0.059 0.000 2.159 412 G HA2 -0.389 3.571 3.960 0.000 0.000 0.256 412 G HA3 -0.389 3.571 3.960 0.000 0.000 0.256 412 G C 0.989 175.939 174.900 0.082 0.000 0.977 412 G CA 0.614 45.755 45.100 0.068 0.000 0.652 412 G HN 0.621 nan 8.290 nan 0.000 0.531 413 R N -0.680 119.880 120.500 0.101 0.000 2.081 413 R HA 0.002 4.342 4.340 0.000 0.000 0.235 413 R C 2.249 178.633 176.300 0.140 0.000 1.131 413 R CA 1.967 58.133 56.100 0.110 0.000 0.960 413 R CB -0.369 30.003 30.300 0.119 0.000 0.856 413 R HN 0.539 nan 8.270 nan 0.000 0.436 414 F N 1.068 121.035 119.950 0.029 0.000 2.095 414 F HA -0.171 4.357 4.527 0.001 0.000 0.298 414 F C 2.081 177.873 175.800 -0.014 0.000 1.104 414 F CA 1.718 59.729 58.000 0.019 0.000 1.232 414 F CB -0.623 38.379 39.000 0.002 0.000 0.987 414 F HN 0.106 nan 8.300 nan 0.000 0.475 415 A N 0.309 123.102 122.820 -0.044 0.000 1.933 415 A HA -0.024 4.296 4.320 0.000 0.000 0.218 415 A C 2.402 179.898 177.584 -0.145 0.000 1.175 415 A CA 1.719 53.658 52.037 -0.164 0.000 0.628 415 A CB -1.543 17.442 19.000 -0.024 0.000 0.814 415 A HN 0.543 nan 8.150 nan 0.000 0.444 416 A N -0.117 122.667 122.820 -0.060 0.000 1.898 416 A HA -0.017 4.303 4.320 0.000 0.000 0.216 416 A C 2.149 179.706 177.584 -0.045 0.000 1.181 416 A CA 1.427 53.446 52.037 -0.031 0.000 0.620 416 A CB -0.602 18.406 19.000 0.014 0.000 0.819 416 A HN 0.470 nan 8.150 nan 0.000 0.442 417 L N -0.476 120.712 121.223 -0.058 0.000 2.042 417 L HA -0.189 4.151 4.340 0.000 0.000 0.210 417 L C 2.430 179.232 176.870 -0.113 0.000 1.076 417 L CA 1.131 55.945 54.840 -0.043 0.000 0.749 417 L CB -0.600 41.447 42.059 -0.020 0.000 0.893 417 L HN 0.361 nan 8.230 nan 0.000 0.432 418 L N -0.496 120.576 121.223 -0.252 0.000 2.265 418 L HA -0.192 4.148 4.340 0.000 0.000 0.215 418 L C 2.382 179.164 176.870 -0.146 0.000 1.117 418 L CA 0.740 55.430 54.840 -0.250 0.000 0.782 418 L CB -0.422 41.380 42.059 -0.427 0.000 0.914 418 L HN 0.337 nan 8.230 nan 0.000 0.441 419 L N -0.540 120.617 121.223 -0.110 0.000 2.362 419 L HA -0.129 4.211 4.340 0.000 0.000 0.219 419 L C 2.564 179.411 176.870 -0.040 0.000 1.134 419 L CA 0.511 55.312 54.840 -0.065 0.000 0.807 419 L CB -0.431 41.602 42.059 -0.043 0.000 0.927 419 L HN 0.284 nan 8.230 nan 0.000 0.447 420 R N 0.083 120.564 120.500 -0.031 0.000 2.189 420 R HA -0.005 4.335 4.340 0.000 0.000 0.218 420 R C 2.077 178.343 176.300 -0.056 0.000 1.074 420 R CA 0.754 56.852 56.100 -0.003 0.000 0.991 420 R CB -0.456 29.884 30.300 0.068 0.000 0.883 420 R HN 0.417 nan 8.270 nan 0.000 0.457 421 L N 0.552 121.717 121.223 -0.097 0.000 2.027 421 L HA -0.086 4.254 4.340 0.000 0.000 0.206 421 L C -0.552 176.273 176.870 -0.075 0.000 1.074 421 L CA 1.314 56.082 54.840 -0.121 0.000 0.745 421 L CB -1.657 40.334 42.059 -0.113 0.000 0.898 421 L HN 0.063 nan 8.230 nan 0.000 0.433 422 P HA -0.113 nan 4.420 nan 0.000 0.218 422 P C 1.490 178.776 177.300 -0.024 0.000 1.149 422 P CA 1.516 64.596 63.100 -0.033 0.000 0.817 422 P CB 0.045 31.730 31.700 -0.026 0.000 0.785 423 A N -0.407 122.401 122.820 -0.019 0.000 1.873 423 A HA -0.171 4.149 4.320 0.000 0.000 0.215 423 A C 2.107 179.689 177.584 -0.003 0.000 1.186 423 A CA 1.388 53.424 52.037 -0.003 0.000 0.616 423 A CB -1.651 17.355 19.000 0.011 0.000 0.823 423 A HN 0.156 nan 8.150 nan 0.000 0.442 424 L N 0.035 121.247 121.223 -0.018 0.000 2.046 424 L HA -0.136 4.204 4.340 0.000 0.000 0.208 424 L C 2.447 179.299 176.870 -0.029 0.000 1.077 424 L CA 2.512 57.338 54.840 -0.023 0.000 0.747 424 L CB -0.614 41.393 42.059 -0.088 0.000 0.896 424 L HN 0.490 nan 8.230 nan 0.000 0.432 425 R N -1.251 119.226 120.500 -0.037 0.000 2.081 425 R HA -0.165 4.175 4.340 0.000 0.000 0.235 425 R C 2.499 178.795 176.300 -0.007 0.000 1.131 425 R CA 1.603 57.687 56.100 -0.026 0.000 0.960 425 R CB -0.466 29.817 30.300 -0.028 0.000 0.856 425 R HN 0.496 nan 8.270 nan 0.000 0.436 426 S N -0.121 115.576 115.700 -0.005 0.000 2.368 426 S HA -0.042 4.428 4.470 0.000 0.000 0.224 426 S C 1.886 176.492 174.600 0.010 0.000 1.029 426 S CA 1.122 59.324 58.200 0.003 0.000 0.988 426 S CB -0.150 63.051 63.200 0.002 0.000 0.838 426 S HN 0.395 nan 8.310 nan 0.000 0.462 427 I N 0.989 121.565 120.570 0.010 0.000 2.315 427 I HA -0.112 4.058 4.170 0.000 0.000 0.248 427 I C 2.741 178.863 176.117 0.008 0.000 1.117 427 I CA 1.238 62.547 61.300 0.015 0.000 1.404 427 I CB -0.439 37.572 38.000 0.019 0.000 1.071 427 I HN 0.361 nan 8.210 nan 0.000 0.419 428 S N 1.081 116.782 115.700 0.000 0.000 2.368 428 S HA -0.143 4.328 4.470 0.000 0.000 0.225 428 S C 2.080 176.738 174.600 0.096 0.000 1.030 428 S CA 1.279 59.476 58.200 -0.005 0.000 0.999 428 S CB -0.301 62.893 63.200 -0.011 0.000 0.844 428 S HN 0.340 nan 8.310 nan 0.000 0.459 429 L N 0.748 122.026 121.223 0.092 0.000 2.083 429 L HA -0.079 4.261 4.340 0.000 0.000 0.209 429 L C 2.685 179.608 176.870 0.088 0.000 1.083 429 L CA 1.570 56.483 54.840 0.121 0.000 0.752 429 L CB -0.456 41.632 42.059 0.049 0.000 0.899 429 L HN 0.282 nan 8.230 nan 0.000 0.433 430 K N 0.462 120.875 120.400 0.022 0.000 2.097 430 K HA -0.150 4.171 4.320 0.000 0.000 0.205 430 K C 2.307 178.867 176.600 -0.066 0.000 1.050 430 K CA 1.619 57.877 56.287 -0.049 0.000 0.938 430 K CB -0.260 32.220 32.500 -0.034 0.000 0.718 430 K HN 0.326 nan 8.250 nan 0.000 0.442 431 S N -0.666 115.031 115.700 -0.005 0.000 2.382 431 S HA -0.126 4.344 4.470 0.000 0.000 0.228 431 S C 1.971 176.508 174.600 -0.104 0.000 1.027 431 S CA 0.891 59.081 58.200 -0.016 0.000 0.991 431 S CB -0.716 62.404 63.200 -0.134 0.000 0.823 431 S HN 0.258 nan 8.310 nan 0.000 0.469 432 F N 2.310 122.178 119.950 -0.137 0.000 2.216 432 F HA 0.079 4.606 4.527 0.000 0.000 0.300 432 F C 2.645 178.314 175.800 -0.218 0.000 1.085 432 F CA 1.348 59.172 58.000 -0.292 0.000 1.326 432 F CB -0.476 38.354 39.000 -0.283 0.000 1.027 432 F HN 0.287 nan 8.300 nan 0.000 0.497 433 E N -0.860 119.393 120.200 0.088 0.000 2.058 433 E HA -0.242 4.109 4.350 0.000 0.000 0.194 433 E C 2.121 178.766 176.600 0.075 0.000 0.997 433 E CA 1.503 57.943 56.400 0.067 0.000 0.801 433 E CB -0.289 29.331 29.700 -0.132 0.000 0.746 433 E HN 0.489 nan 8.360 nan 0.000 0.450 434 H N 0.419 119.563 119.070 0.124 0.000 2.326 434 H HA -0.052 4.504 4.556 0.000 0.000 0.301 434 H C 2.405 177.912 175.328 0.298 0.000 1.081 434 H CA 0.924 57.104 56.048 0.220 0.000 1.334 434 H CB -0.376 29.532 29.762 0.243 0.000 1.385 434 H HN 0.143 nan 8.280 nan 0.000 0.504 435 L N -0.239 121.127 121.223 0.239 0.000 2.079 435 L HA -0.196 4.144 4.340 0.000 0.000 0.210 435 L C 2.413 179.378 176.870 0.157 0.000 1.081 435 L CA 1.056 55.981 54.840 0.141 0.000 0.752 435 L CB -0.486 41.514 42.059 -0.099 0.000 0.896 435 L HN 0.096 nan 8.230 nan 0.000 0.433 436 F N -0.962 119.104 119.950 0.194 0.000 2.206 436 F HA -0.168 4.359 4.527 0.000 0.000 0.298 436 F C 2.325 178.026 175.800 -0.164 0.000 1.090 436 F CA 0.728 58.747 58.000 0.032 0.000 1.323 436 F CB -0.999 38.035 39.000 0.057 0.000 1.028 436 F HN -0.062 nan 8.300 nan 0.000 0.492 437 F N -0.334 119.614 119.950 -0.002 0.000 2.126 437 F HA -0.219 4.309 4.527 0.000 0.000 0.299 437 F C 1.738 177.358 175.800 -0.300 0.000 1.096 437 F CA 1.592 59.453 58.000 -0.233 0.000 1.255 437 F CB -0.579 38.216 39.000 -0.342 0.000 0.997 437 F HN -0.130 nan 8.300 nan 0.000 0.479 438 F N -0.611 119.429 119.950 0.151 0.000 2.765 438 F HA 0.151 4.679 4.527 0.000 0.000 0.302 438 F C 0.366 176.285 175.800 0.198 0.000 1.111 438 F CA 0.266 58.353 58.000 0.144 0.000 1.359 438 F CB -1.325 37.795 39.000 0.201 0.000 1.097 438 F HN 0.013 nan 8.300 nan 0.000 0.577 439 H N -0.579 118.639 119.070 0.247 0.000 2.677 439 H HA -0.175 4.382 4.556 0.000 0.000 0.321 439 H C 0.696 176.159 175.328 0.225 0.000 1.171 439 H CA 0.354 56.534 56.048 0.220 0.000 1.139 439 H CB -1.856 27.986 29.762 0.133 0.000 1.515 439 H HN 0.317 nan 8.280 nan 0.000 0.423 440 L N -0.719 120.686 121.223 0.302 0.000 2.693 440 L HA 0.260 4.600 4.340 0.000 0.000 0.235 440 L C 0.481 177.485 176.870 0.224 0.000 1.127 440 L CA -0.002 54.983 54.840 0.241 0.000 0.914 440 L CB 0.863 43.048 42.059 0.210 0.000 1.193 440 L HN 0.240 nan 8.230 nan 0.000 0.502 441 V N 0.445 120.511 119.914 0.253 0.000 2.540 441 V HA 0.610 4.730 4.120 0.000 0.000 0.302 441 V C 0.226 176.494 176.094 0.289 0.000 1.035 441 V CA -0.497 61.965 62.300 0.270 0.000 0.873 441 V CB 1.863 33.845 31.823 0.265 0.000 0.992 441 V HN 0.078 nan 8.190 nan 0.000 0.428 442 A N 4.107 127.065 122.820 0.229 0.000 3.074 442 A HA 0.218 4.538 4.320 0.000 0.000 0.251 442 A C 1.210 178.843 177.584 0.082 0.000 1.695 442 A CA 0.391 52.522 52.037 0.156 0.000 1.343 442 A CB -0.785 18.318 19.000 0.173 0.000 1.078 442 A HN 1.062 nan 8.150 nan 0.000 0.644 443 D N 1.421 121.953 120.400 0.220 0.000 2.204 443 D HA -0.255 4.385 4.640 0.000 0.000 0.189 443 D C 2.091 178.421 176.300 0.050 0.000 1.006 443 D CA 2.856 56.997 54.000 0.236 0.000 0.855 443 D CB -0.033 41.002 40.800 0.391 0.000 0.946 443 D HN 0.500 nan 8.370 nan 0.000 0.448 444 T N -3.221 111.335 114.554 0.004 0.000 3.072 444 T HA 0.055 4.405 4.350 0.000 0.000 0.266 444 T C 1.880 176.474 174.700 -0.177 0.000 1.127 444 T CA 1.080 63.141 62.100 -0.065 0.000 1.107 444 T CB -0.096 68.749 68.868 -0.039 0.000 0.910 444 T HN -0.017 nan 8.240 nan 0.000 0.513 445 S N 0.323 115.842 115.700 -0.301 0.000 2.503 445 S HA 0.374 4.844 4.470 0.000 0.000 0.215 445 S C 1.725 175.689 174.600 -1.060 0.000 1.003 445 S CA -0.325 57.498 58.200 -0.630 0.000 0.910 445 S CB -0.215 62.570 63.200 -0.692 0.000 0.790 445 S HN 0.426 nan 8.310 nan 0.000 0.514 446 I N 2.243 122.346 120.570 -0.778 0.000 2.163 446 I HA -0.279 3.891 4.170 0.000 0.000 0.243 446 I C 2.747 178.541 176.117 -0.538 0.000 1.085 446 I CA 1.297 62.093 61.300 -0.840 0.000 1.347 446 I CB -0.438 37.206 38.000 -0.594 0.000 1.044 446 I HN 0.302 nan 8.210 nan 0.000 0.408 447 A N 0.809 123.444 122.820 -0.308 0.000 1.917 447 A HA -0.193 4.128 4.320 0.000 0.000 0.219 447 A C 2.425 179.892 177.584 -0.194 0.000 1.182 447 A CA 2.116 54.054 52.037 -0.165 0.000 0.633 447 A CB -1.475 17.462 19.000 -0.105 0.000 0.819 447 A HN 0.490 nan 8.150 nan 0.000 0.448 448 G N -1.770 106.861 108.800 -0.282 0.000 2.408 448 G HA2 -0.163 3.798 3.960 0.000 0.000 0.217 448 G HA3 -0.163 3.798 3.960 0.000 0.000 0.217 448 G C 1.428 176.190 174.900 -0.229 0.000 1.150 448 G CA 1.119 46.085 45.100 -0.223 0.000 0.776 448 G HN 0.494 nan 8.290 nan 0.000 0.542 449 Y N 0.827 120.862 120.300 -0.442 0.000 2.181 449 Y HA 0.014 4.564 4.550 0.000 0.000 0.288 449 Y C 2.738 178.214 175.900 -0.706 0.000 1.146 449 Y CA -0.023 57.555 58.100 -0.870 0.000 1.164 449 Y CB -0.765 37.293 38.460 -0.671 0.000 0.982 449 Y HN 0.164 nan 8.280 nan 0.000 0.515 450 I N -0.461 120.028 120.570 -0.135 0.000 2.202 450 I HA -0.282 3.888 4.170 0.000 0.000 0.242 450 I C 2.694 178.797 176.117 -0.024 0.000 1.091 450 I CA 1.304 62.613 61.300 0.015 0.000 1.368 450 I CB -0.415 37.652 38.000 0.113 0.000 1.058 450 I HN 0.046 nan 8.210 nan 0.000 0.410 451 R N 1.161 121.628 120.500 -0.056 0.000 2.094 451 R HA -0.220 4.120 4.340 0.000 0.000 0.239 451 R C 1.909 178.196 176.300 -0.021 0.000 1.137 451 R CA 2.286 58.370 56.100 -0.025 0.000 0.943 451 R CB -0.211 30.067 30.300 -0.037 0.000 0.850 451 R HN 0.315 nan 8.270 nan 0.000 0.433 452 D N 0.064 120.416 120.400 -0.080 0.000 2.117 452 D HA -0.128 4.512 4.640 0.000 0.000 0.197 452 D C 1.723 178.070 176.300 0.079 0.000 0.987 452 D CA 1.510 55.509 54.000 -0.002 0.000 0.829 452 D CB -0.320 40.484 40.800 0.008 0.000 0.961 452 D HN 0.413 nan 8.370 nan 0.000 0.460 453 A N 0.592 123.407 122.820 -0.009 0.000 1.969 453 A HA -0.083 4.237 4.320 0.000 0.000 0.218 453 A C 2.361 180.033 177.584 0.146 0.000 1.169 453 A CA 0.735 52.886 52.037 0.190 0.000 0.635 453 A CB -0.619 18.503 19.000 0.203 0.000 0.810 453 A HN 0.187 nan 8.150 nan 0.000 0.445 454 L N -1.148 120.137 121.223 0.103 0.000 2.072 454 L HA -0.077 4.263 4.340 0.000 0.000 0.205 454 L C 2.292 179.217 176.870 0.091 0.000 1.079 454 L CA 0.908 55.813 54.840 0.108 0.000 0.752 454 L CB -0.337 41.788 42.059 0.111 0.000 0.906 454 L HN 0.307 nan 8.230 nan 0.000 0.436 455 R N 1.026 121.574 120.500 0.079 0.000 2.343 455 R HA -0.043 4.298 4.340 0.000 0.000 0.202 455 R C 0.441 176.788 176.300 0.080 0.000 1.023 455 R CA 0.408 56.548 56.100 0.068 0.000 1.084 455 R CB -0.687 29.649 30.300 0.059 0.000 0.956 455 R HN 0.617 nan 8.270 nan 0.000 0.478 456 N N -0.691 118.068 118.700 0.098 0.000 1.279 456 N HA -0.447 4.293 4.740 0.000 0.000 0.104 456 N C 0.471 176.048 175.510 0.111 0.000 0.824 456 N CA 2.448 55.561 53.050 0.104 0.000 0.843 456 N CB -0.908 37.624 38.487 0.075 0.000 0.916 456 N HN 0.372 nan 8.380 nan 0.000 0.671 457 H N -4.515 114.605 119.070 0.084 0.000 3.621 457 H HA 0.475 5.031 4.556 0.000 0.000 0.160 457 H C 0.632 175.994 175.328 0.057 0.000 0.823 457 H CA 1.495 57.586 56.048 0.071 0.000 1.225 457 H CB -1.889 nan 29.762 nan 0.000 0.889 457 H HN 1.954 nan 8.280 nan 0.000 0.463 458 A N 0.000 122.859 122.820 0.065 0.000 2.254 458 A HA 0.000 4.320 4.320 0.000 0.000 0.244 458 A CA 0.000 52.052 52.037 0.026 0.000 0.836 458 A CB 0.000 19.000 19.000 0.000 0.000 0.831 458 A HN 0.000 nan 8.150 nan 0.000 0.486