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 1w2w_1_J DATA FIRST_RESID 221 DATA SEQUENCE CPRXGHVFPL ETRPYNQGSR LTAYELVYDK IPSTLITDSS IAYRIRTSPI DATA SEQUENCE PIKAAFVGAD RIVRNGDTAN KIGTLQLAVI CKQFGIKFFV VAPKTTIDNV DATA SEQUENCE TETGDDIIVE ERNPEEFKVV TGTVINPENG SLILNESGEP ITGKVGIAPL DATA SEQUENCE EINVWNPAFD ITPHELIDGI ITEEGVFTKN SSGEFQLESL F 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 221 C HA 0.000 nan 4.460 nan 0.000 0.325 221 C C 0.000 174.998 174.990 0.014 0.000 1.270 221 C CA 0.000 59.024 59.018 0.010 0.000 1.963 221 C CB 0.000 27.743 27.740 0.006 0.000 2.134 222 P HA 0.704 nan 4.420 nan 0.000 0.274 222 P C -0.657 176.655 177.300 0.022 0.000 1.231 222 P CA -0.122 62.993 63.100 0.025 0.000 0.790 222 P CB 0.748 32.469 31.700 0.035 0.000 0.951 226 H N -1.095 117.884 119.070 -0.153 0.000 3.094 226 H HA 0.593 5.149 4.556 -0.001 0.000 0.346 226 H C -1.552 173.547 175.328 -0.383 0.000 1.238 226 H CA -0.364 55.505 56.048 -0.298 0.000 1.209 226 H CB 2.418 31.928 29.762 -0.421 0.000 1.911 226 H HN 0.123 nan 8.280 nan 0.000 0.540 227 V N 4.114 123.713 119.914 -0.524 0.000 2.604 227 V HA 0.372 4.492 4.120 -0.001 0.000 0.305 227 V C -0.769 175.106 176.094 -0.365 0.000 1.043 227 V CA -0.576 61.527 62.300 -0.330 0.000 0.888 227 V CB 1.505 33.219 31.823 -0.182 0.000 0.995 227 V HN 0.625 nan 8.190 nan 0.000 0.429 228 F N 5.623 125.637 119.950 0.107 0.000 2.359 228 F HA 0.437 4.964 4.527 -0.001 0.000 0.370 228 F C -1.946 173.898 175.800 0.072 0.000 1.077 228 F CA -1.949 56.111 58.000 0.100 0.000 1.136 228 F CB 1.579 40.632 39.000 0.088 0.000 1.387 228 F HN 0.336 nan 8.300 nan 0.000 0.468 229 P HA 0.239 nan 4.420 nan 0.000 0.278 229 P C -0.644 176.741 177.300 0.141 0.000 1.238 229 P CA -0.259 62.928 63.100 0.146 0.000 0.794 229 P CB 1.741 33.502 31.700 0.103 0.000 0.955 230 L N 1.811 123.102 121.223 0.113 0.000 2.375 230 L HA 0.210 4.550 4.340 -0.001 0.000 0.271 230 L C 2.190 179.103 176.870 0.072 0.000 1.107 230 L CA -0.395 54.498 54.840 0.088 0.000 0.806 230 L CB 0.618 42.723 42.059 0.076 0.000 1.146 230 L HN 0.540 nan 8.230 nan 0.000 0.447 231 E N 1.242 121.479 120.200 0.060 0.000 2.097 231 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 231 E C -0.206 176.420 176.600 0.043 0.000 1.000 231 E CA 1.530 57.961 56.400 0.050 0.000 0.804 231 E CB 0.155 29.879 29.700 0.040 0.000 0.740 231 E HN 0.847 nan 8.360 nan 0.000 0.454 232 T N 1.326 115.898 114.554 0.030 0.000 3.645 232 T HA -0.140 4.209 4.350 -0.001 0.000 0.400 232 T C -0.280 174.415 174.700 -0.008 0.000 0.764 232 T CA 0.492 62.599 62.100 0.012 0.000 2.104 232 T CB -1.036 67.849 68.868 0.028 0.000 1.737 232 T HN 0.241 nan 8.240 nan 0.000 0.763 233 R N 1.900 122.375 120.500 -0.041 0.000 2.774 233 R HA 0.195 4.535 4.340 -0.001 0.000 0.269 233 R C -1.072 175.131 176.300 -0.161 0.000 1.068 233 R CA -1.560 54.486 56.100 -0.088 0.000 1.180 233 R CB 0.005 30.234 30.300 -0.119 0.000 1.077 233 R HN 0.279 nan 8.270 nan 0.000 0.513 234 P HA -0.036 nan 4.420 nan 0.000 0.245 234 P C 0.858 178.150 177.300 -0.012 0.000 1.203 234 P CA 0.761 63.770 63.100 -0.152 0.000 0.792 234 P CB 0.094 31.642 31.700 -0.253 0.000 0.997 235 Y N 1.551 121.780 120.300 -0.119 0.000 2.420 235 Y HA 0.108 4.657 4.550 -0.001 0.000 0.292 235 Y C 0.211 176.079 175.900 -0.054 0.000 1.119 235 Y CA 0.528 58.580 58.100 -0.080 0.000 1.229 235 Y CB -0.056 38.346 38.460 -0.098 0.000 1.026 235 Y HN -0.155 nan 8.280 nan 0.000 0.554 236 N N 0.953 119.724 118.700 0.119 0.000 2.816 236 N HA -0.219 4.521 4.740 -0.001 0.000 0.247 236 N C 0.348 175.937 175.510 0.133 0.000 1.100 236 N CA 1.095 54.183 53.050 0.063 0.000 0.687 236 N CB -1.673 36.804 38.487 -0.017 0.000 1.003 236 N HN 0.507 nan 8.380 nan 0.000 0.554 237 Q N -0.433 119.506 119.800 0.232 0.000 2.226 237 Q HA 0.030 4.370 4.340 -0.001 0.000 0.204 237 Q C 2.124 178.194 176.000 0.117 0.000 0.975 237 Q CA 1.894 57.818 55.803 0.202 0.000 0.866 237 Q CB -0.188 28.615 28.738 0.108 0.000 0.915 237 Q HN 0.633 nan 8.270 nan 0.000 0.440 238 G N -0.315 108.539 108.800 0.090 0.000 2.404 238 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.213 238 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.213 238 G C 1.554 176.502 174.900 0.079 0.000 1.189 238 G CA 0.851 45.999 45.100 0.079 0.000 0.796 238 G HN 0.491 nan 8.290 nan 0.000 0.532 239 S N 0.213 115.952 115.700 0.065 0.000 2.395 239 S HA 0.078 4.548 4.470 -0.001 0.000 0.225 239 S C 2.206 176.837 174.600 0.051 0.000 1.027 239 S CA 0.646 58.880 58.200 0.056 0.000 0.965 239 S CB -0.141 63.082 63.200 0.039 0.000 0.812 239 S HN 0.356 nan 8.310 nan 0.000 0.482 240 R N 0.270 120.793 120.500 0.038 0.000 2.173 240 R HA 0.370 4.710 4.340 -0.001 0.000 0.208 240 R C 1.821 178.146 176.300 0.043 0.000 1.035 240 R CA 0.777 56.880 56.100 0.004 0.000 1.004 240 R CB -0.146 30.127 30.300 -0.044 0.000 0.917 240 R HN 0.416 nan 8.270 nan 0.000 0.462 241 L N -1.650 119.634 121.223 0.101 0.000 2.541 241 L HA 0.157 4.497 4.340 -0.001 0.000 0.187 241 L C 2.006 178.979 176.870 0.172 0.000 1.098 241 L CA 0.451 55.382 54.840 0.152 0.000 0.846 241 L CB -0.512 41.631 42.059 0.140 0.000 1.151 241 L HN -0.065 nan 8.230 nan 0.000 0.492 242 T N 0.740 115.367 114.554 0.122 0.000 2.746 242 T HA -0.127 4.223 4.350 -0.001 0.000 0.267 242 T C 1.977 176.737 174.700 0.101 0.000 1.039 242 T CA 1.505 63.664 62.100 0.097 0.000 1.142 242 T CB -0.188 68.727 68.868 0.078 0.000 0.866 242 T HN 0.371 nan 8.240 nan 0.000 0.444 243 A N 0.496 123.383 122.820 0.112 0.000 1.940 243 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 243 A C 2.082 179.759 177.584 0.155 0.000 1.176 243 A CA 1.542 53.645 52.037 0.109 0.000 0.631 243 A CB -0.948 18.113 19.000 0.101 0.000 0.814 243 A HN 0.577 nan 8.150 nan 0.000 0.446 244 Y N 0.922 121.243 120.300 0.035 0.000 2.181 244 Y HA -0.159 4.391 4.550 -0.001 0.000 0.288 244 Y C 2.240 178.177 175.900 0.061 0.000 1.146 244 Y CA 1.958 60.081 58.100 0.039 0.000 1.164 244 Y CB -0.347 38.127 38.460 0.023 0.000 0.982 244 Y HN 0.492 nan 8.280 nan 0.000 0.515 245 E N -0.142 120.075 120.200 0.028 0.000 2.106 245 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 245 E C 2.263 178.876 176.600 0.020 0.000 0.984 245 E CA 1.347 57.725 56.400 -0.036 0.000 0.806 245 E CB -0.306 29.399 29.700 0.009 0.000 0.750 245 E HN 0.468 nan 8.360 nan 0.000 0.458 246 L N 0.699 121.933 121.223 0.019 0.000 2.083 246 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 246 L C 2.509 179.364 176.870 -0.025 0.000 1.083 246 L CA 0.619 55.452 54.840 -0.012 0.000 0.752 246 L CB -0.371 41.674 42.059 -0.022 0.000 0.899 246 L HN 0.016 nan 8.230 nan 0.000 0.433 247 V N -0.827 119.089 119.914 0.003 0.000 2.295 247 V HA -0.346 3.774 4.120 -0.001 0.000 0.246 247 V C 2.258 178.339 176.094 -0.022 0.000 1.049 247 V CA 1.988 64.287 62.300 -0.001 0.000 1.024 247 V CB -0.682 31.170 31.823 0.048 0.000 0.648 247 V HN 0.428 nan 8.190 nan 0.000 0.447 248 Y N 1.571 121.776 120.300 -0.158 0.000 2.165 248 Y HA -0.246 4.304 4.550 -0.001 0.000 0.286 248 Y C 2.238 178.066 175.900 -0.120 0.000 1.155 248 Y CA 2.028 60.023 58.100 -0.173 0.000 1.164 248 Y CB -0.361 37.938 38.460 -0.268 0.000 0.978 248 Y HN 0.337 nan 8.280 nan 0.000 0.513 249 D N 0.237 120.523 120.400 -0.189 0.000 2.347 249 D HA -0.088 4.551 4.640 -0.001 0.000 0.215 249 D C 0.458 176.627 176.300 -0.217 0.000 0.976 249 D CA 0.962 54.818 54.000 -0.241 0.000 0.884 249 D CB -0.133 40.611 40.800 -0.093 0.000 0.915 249 D HN 0.370 nan 8.370 nan 0.000 0.526 250 K N 0.106 120.400 120.400 -0.176 0.000 3.096 250 K HA -0.188 4.131 4.320 -0.001 0.000 0.266 250 K C -0.329 176.197 176.600 -0.123 0.000 1.043 250 K CA 0.237 56.443 56.287 -0.137 0.000 0.758 250 K CB -1.745 30.669 32.500 -0.143 0.000 1.260 250 K HN 0.300 nan 8.250 nan 0.000 0.481 251 I N 1.438 121.933 120.570 -0.125 0.000 2.342 251 I HA 0.165 4.335 4.170 -0.001 0.000 0.291 251 I C -1.936 174.064 176.117 -0.196 0.000 1.010 251 I CA -2.507 58.707 61.300 -0.143 0.000 1.308 251 I CB 0.920 38.841 38.000 -0.132 0.000 1.400 251 I HN -0.168 nan 8.210 nan 0.000 0.488 252 P HA 0.105 nan 4.420 nan 0.000 0.265 252 P C -1.041 175.767 177.300 -0.820 0.000 1.222 252 P CA 0.270 63.141 63.100 -0.382 0.000 0.767 252 P CB 0.531 32.078 31.700 -0.254 0.000 0.801 253 S N 1.662 116.970 115.700 -0.654 0.000 2.556 253 S HA 0.666 5.136 4.470 -0.001 0.000 0.271 253 S C -0.835 173.712 174.600 -0.088 0.000 1.135 253 S CA -0.593 57.309 58.200 -0.496 0.000 0.858 253 S CB 1.890 64.969 63.200 -0.201 0.000 1.114 253 S HN 0.246 nan 8.310 nan 0.000 0.468 254 T N 2.401 117.040 114.554 0.142 0.000 2.949 254 T HA 0.405 4.755 4.350 -0.001 0.000 0.300 254 T C -0.905 173.983 174.700 0.315 0.000 0.988 254 T CA -0.443 61.855 62.100 0.330 0.000 0.993 254 T CB 1.091 70.292 68.868 0.555 0.000 0.984 254 T HN 0.446 nan 8.240 nan 0.000 0.442 255 L N 6.066 127.405 121.223 0.193 0.000 2.380 255 L HA 0.712 5.052 4.340 -0.001 0.000 0.273 255 L C -0.406 176.549 176.870 0.141 0.000 1.138 255 L CA -0.029 54.904 54.840 0.156 0.000 0.832 255 L CB 0.044 42.167 42.059 0.106 0.000 1.124 255 L HN 0.702 nan 8.230 nan 0.000 0.454 256 I N 0.657 121.299 120.570 0.121 0.000 2.934 256 I HA 0.631 4.801 4.170 -0.001 0.000 0.306 256 I C 0.026 176.176 176.117 0.055 0.000 1.110 256 I CA -0.644 60.698 61.300 0.070 0.000 1.019 256 I CB 2.099 40.112 38.000 0.021 0.000 1.227 256 I HN 0.709 nan 8.210 nan 0.000 0.434 257 T N -0.752 113.826 114.554 0.041 0.000 2.860 257 T HA 0.132 4.482 4.350 -0.001 0.000 0.299 257 T C 0.630 175.351 174.700 0.035 0.000 1.045 257 T CA -0.164 61.959 62.100 0.039 0.000 1.071 257 T CB 0.743 69.633 68.868 0.036 0.000 0.985 257 T HN 0.666 nan 8.240 nan 0.000 0.537 258 D N 1.183 121.603 120.400 0.034 0.000 2.182 258 D HA -0.134 4.505 4.640 -0.001 0.000 0.201 258 D C 2.274 178.594 176.300 0.033 0.000 0.986 258 D CA 1.868 55.887 54.000 0.033 0.000 0.847 258 D CB -0.484 40.329 40.800 0.022 0.000 0.942 258 D HN 0.778 nan 8.370 nan 0.000 0.467 259 S N -0.595 115.125 115.700 0.033 0.000 2.561 259 S HA 0.025 4.495 4.470 -0.001 0.000 0.225 259 S C 1.702 176.323 174.600 0.035 0.000 0.977 259 S CA 0.248 58.469 58.200 0.036 0.000 0.926 259 S CB 0.158 63.379 63.200 0.035 0.000 0.769 259 S HN -0.066 nan 8.310 nan 0.000 0.533 260 S N 0.886 116.603 115.700 0.028 0.000 2.556 260 S HA 0.383 4.852 4.470 -0.001 0.000 0.216 260 S C 1.280 175.870 174.600 -0.017 0.000 0.970 260 S CA -0.263 57.952 58.200 0.025 0.000 0.912 260 S CB -0.348 62.859 63.200 0.012 0.000 0.790 260 S HN 0.510 nan 8.310 nan 0.000 0.504 261 I N 1.893 122.451 120.570 -0.020 0.000 2.163 261 I HA -0.240 3.929 4.170 -0.001 0.000 0.243 261 I C 2.731 178.759 176.117 -0.149 0.000 1.085 261 I CA 1.408 62.666 61.300 -0.070 0.000 1.347 261 I CB -0.495 37.494 38.000 -0.018 0.000 1.044 261 I HN 0.309 nan 8.210 nan 0.000 0.408 262 A N -0.030 122.743 122.820 -0.078 0.000 1.877 262 A HA -0.276 4.044 4.320 -0.001 0.000 0.216 262 A C 2.347 179.848 177.584 -0.138 0.000 1.186 262 A CA 1.691 53.642 52.037 -0.144 0.000 0.620 262 A CB -1.078 18.015 19.000 0.155 0.000 0.822 262 A HN 0.496 nan 8.150 nan 0.000 0.443 263 Y N 0.409 120.626 120.300 -0.139 0.000 2.373 263 Y HA -0.090 4.460 4.550 -0.001 0.000 0.293 263 Y C 2.403 178.190 175.900 -0.188 0.000 1.129 263 Y CA 1.556 59.584 58.100 -0.120 0.000 1.226 263 Y CB -0.368 38.053 38.460 -0.066 0.000 1.000 263 Y HN 0.353 nan 8.280 nan 0.000 0.549 264 R N 0.656 121.014 120.500 -0.238 0.000 2.091 264 R HA -0.168 4.171 4.340 -0.001 0.000 0.238 264 R C 2.060 178.099 176.300 -0.434 0.000 1.136 264 R CA 2.178 58.031 56.100 -0.412 0.000 0.959 264 R CB -0.991 29.041 30.300 -0.447 0.000 0.856 264 R HN 0.461 nan 8.270 nan 0.000 0.437 265 I N 0.226 120.546 120.570 -0.417 0.000 2.208 265 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 265 I C 2.511 178.450 176.117 -0.297 0.000 1.097 265 I CA 1.764 62.824 61.300 -0.400 0.000 1.363 265 I CB -0.300 37.279 38.000 -0.701 0.000 1.051 265 I HN 0.183 nan 8.210 nan 0.000 0.413 266 R N 1.040 121.364 120.500 -0.295 0.000 2.115 266 R HA -0.138 4.202 4.340 -0.001 0.000 0.230 266 R C 1.878 178.035 176.300 -0.239 0.000 1.111 266 R CA 2.172 58.166 56.100 -0.176 0.000 0.976 266 R CB -0.554 29.703 30.300 -0.073 0.000 0.870 266 R HN 0.496 nan 8.270 nan 0.000 0.445 267 T N -3.592 110.735 114.554 -0.379 0.000 3.003 267 T HA 0.224 4.574 4.350 -0.001 0.000 0.261 267 T C 0.527 175.077 174.700 -0.250 0.000 1.003 267 T CA -0.006 61.876 62.100 -0.363 0.000 0.917 267 T CB 0.007 68.524 68.868 -0.586 0.000 1.084 267 T HN 0.100 nan 8.240 nan 0.000 0.522 268 S N 3.419 118.978 115.700 -0.235 0.000 2.552 268 S HA 0.186 4.655 4.470 -0.001 0.000 0.289 268 S C -0.843 173.727 174.600 -0.050 0.000 1.304 268 S CA -1.032 57.091 58.200 -0.128 0.000 1.063 268 S CB 0.810 63.975 63.200 -0.059 0.000 0.848 268 S HN 0.245 nan 8.310 nan 0.000 0.499 269 P HA 0.171 nan 4.420 nan 0.000 0.229 269 P C -0.143 177.158 177.300 0.001 0.000 1.160 269 P CA 0.690 63.777 63.100 -0.021 0.000 0.777 269 P CB 0.071 31.751 31.700 -0.033 0.000 0.814 270 I N 0.833 121.422 120.570 0.032 0.000 2.509 270 I HA 0.329 4.499 4.170 -0.001 0.000 0.293 270 I C -2.488 173.674 176.117 0.076 0.000 1.020 270 I CA -3.059 58.268 61.300 0.046 0.000 1.088 270 I CB 2.437 40.459 38.000 0.037 0.000 1.267 270 I HN -0.320 nan 8.210 nan 0.000 0.430 271 P HA 0.195 nan 4.420 nan 0.000 0.267 271 P C -0.563 176.793 177.300 0.093 0.000 1.205 271 P CA 0.034 63.171 63.100 0.062 0.000 0.765 271 P CB 0.278 32.009 31.700 0.052 0.000 0.828 272 I N 4.329 124.957 120.570 0.097 0.000 2.452 272 I HA 0.039 4.209 4.170 -0.001 0.000 0.287 272 I C 1.469 177.638 176.117 0.087 0.000 1.079 272 I CA 0.254 61.627 61.300 0.121 0.000 1.387 272 I CB 0.566 38.632 38.000 0.109 0.000 1.404 272 I HN 0.230 nan 8.210 nan 0.000 0.522 273 K N 5.183 125.640 120.400 0.094 0.000 2.402 273 K HA 0.485 4.804 4.320 -0.001 0.000 0.204 273 K C -0.222 176.419 176.600 0.069 0.000 1.056 273 K CA 0.033 56.370 56.287 0.083 0.000 1.069 273 K CB 1.318 33.873 32.500 0.092 0.000 0.888 273 K HN 0.687 nan 8.250 nan 0.000 0.546 274 A N 0.362 123.206 122.820 0.039 0.000 2.605 274 A HA 0.732 5.051 4.320 -0.001 0.000 0.294 274 A C -1.689 175.816 177.584 -0.133 0.000 1.062 274 A CA -0.563 51.418 52.037 -0.094 0.000 0.682 274 A CB 1.300 20.181 19.000 -0.199 0.000 1.278 274 A HN 0.028 nan 8.150 nan 0.000 0.410 275 A N 0.633 123.304 122.820 -0.247 0.000 2.318 275 A HA 0.834 5.153 4.320 -0.001 0.000 0.324 275 A C -1.344 175.926 177.584 -0.523 0.000 1.170 275 A CA -0.313 51.593 52.037 -0.217 0.000 0.810 275 A CB 0.284 19.268 19.000 -0.026 0.000 1.198 275 A HN 0.873 nan 8.150 nan 0.000 0.484 276 F N 1.938 121.856 119.950 -0.053 0.000 2.449 276 F HA 0.532 5.059 4.527 -0.001 0.000 0.342 276 F C 0.380 176.104 175.800 -0.127 0.000 1.127 276 F CA -0.532 57.420 58.000 -0.080 0.000 0.975 276 F CB 2.270 41.266 39.000 -0.007 0.000 1.146 276 F HN 0.535 nan 8.300 nan 0.000 0.444 277 V N 0.474 120.362 119.914 -0.045 0.000 2.960 277 V HA 1.030 5.149 4.120 -0.001 0.000 0.315 277 V C 0.067 176.182 176.094 0.036 0.000 1.087 277 V CA -0.609 61.682 62.300 -0.015 0.000 0.982 277 V CB 1.259 33.047 31.823 -0.058 0.000 1.039 277 V HN 0.782 nan 8.190 nan 0.000 0.437 278 G N 0.704 109.535 108.800 0.053 0.000 2.531 278 G HA2 0.845 4.804 3.960 -0.001 0.000 0.253 278 G HA3 0.845 4.804 3.960 -0.001 0.000 0.253 278 G C -0.282 174.649 174.900 0.053 0.000 1.439 278 G CA -0.300 44.828 45.100 0.048 0.000 1.056 278 G HN 1.868 nan 8.290 nan 0.000 0.555 279 A N -1.957 120.886 122.820 0.038 0.000 2.594 279 A HA 0.640 4.959 4.320 -0.001 0.000 0.295 279 A C -0.184 177.400 177.584 -0.000 0.000 1.071 279 A CA -0.401 51.653 52.037 0.027 0.000 0.685 279 A CB 1.331 20.334 19.000 0.006 0.000 1.285 279 A HN 0.440 nan 8.150 nan 0.000 0.405 280 D N -0.304 120.072 120.400 -0.041 0.000 2.431 280 D HA 0.134 4.774 4.640 -0.001 0.000 0.227 280 D C 0.337 176.547 176.300 -0.151 0.000 1.030 280 D CA 0.644 54.569 54.000 -0.125 0.000 0.897 280 D CB 0.715 41.333 40.800 -0.303 0.000 1.058 280 D HN 0.499 nan 8.370 nan 0.000 0.500 281 R N 0.822 121.244 120.500 -0.131 0.000 2.523 281 R HA 0.393 4.733 4.340 -0.001 0.000 0.278 281 R C -1.873 174.383 176.300 -0.072 0.000 1.150 281 R CA -0.363 55.671 56.100 -0.110 0.000 0.987 281 R CB 1.300 31.514 30.300 -0.144 0.000 1.232 281 R HN -0.154 nan 8.270 nan 0.000 0.424 282 I N 6.106 126.639 120.570 -0.061 0.000 2.355 282 I HA 0.289 4.458 4.170 -0.001 0.000 0.288 282 I C 0.818 176.909 176.117 -0.043 0.000 0.999 282 I CA -0.952 60.315 61.300 -0.055 0.000 1.163 282 I CB 1.706 39.655 38.000 -0.084 0.000 1.316 282 I HN 0.416 nan 8.210 nan 0.000 0.454 283 V N 3.597 123.492 119.914 -0.032 0.000 3.561 283 V HA 0.436 4.556 4.120 -0.001 0.000 0.290 283 V C 1.347 177.437 176.094 -0.007 0.000 1.052 283 V CA -0.448 61.830 62.300 -0.037 0.000 0.973 283 V CB 0.691 32.491 31.823 -0.038 0.000 1.243 283 V HN 0.727 nan 8.190 nan 0.000 0.432 284 R N 1.005 121.476 120.500 -0.049 0.000 2.115 284 R HA -0.068 4.272 4.340 -0.001 0.000 0.230 284 R C 1.597 177.974 176.300 0.129 0.000 1.111 284 R CA 1.604 57.711 56.100 0.011 0.000 0.976 284 R CB -0.453 29.728 30.300 -0.198 0.000 0.870 284 R HN 0.964 nan 8.270 nan 0.000 0.445 285 N N -0.374 118.343 118.700 0.028 0.000 2.383 285 N HA 0.025 4.765 4.740 -0.001 0.000 0.192 285 N C 0.931 176.416 175.510 -0.041 0.000 1.141 285 N CA 0.872 53.890 53.050 -0.052 0.000 0.851 285 N CB 0.705 39.111 38.487 -0.134 0.000 0.976 285 N HN 0.259 nan 8.380 nan 0.000 0.465 286 G N -0.265 108.533 108.800 -0.003 0.000 2.205 286 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.261 286 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.261 286 G C -0.569 174.351 174.900 0.032 0.000 0.980 286 G CA 0.185 45.225 45.100 -0.099 0.000 0.632 286 G HN 0.472 nan 8.290 nan 0.000 0.533 287 D N 1.142 121.623 120.400 0.134 0.000 2.488 287 D HA 0.434 5.073 4.640 -0.001 0.000 0.238 287 D C 0.424 176.762 176.300 0.063 0.000 1.138 287 D CA 1.083 55.170 54.000 0.145 0.000 0.873 287 D CB 0.834 41.721 40.800 0.145 0.000 1.183 287 D HN 0.111 nan 8.370 nan 0.000 0.458 288 T N 1.252 115.849 114.554 0.071 0.000 2.840 288 T HA 0.581 4.931 4.350 -0.001 0.000 0.287 288 T C -0.215 174.515 174.700 0.050 0.000 0.991 288 T CA -0.674 61.455 62.100 0.048 0.000 0.964 288 T CB 1.372 70.288 68.868 0.080 0.000 0.954 288 T HN 0.363 nan 8.240 nan 0.000 0.438 289 A N 4.093 126.914 122.820 0.003 0.000 2.366 289 A HA 0.736 5.056 4.320 -0.001 0.000 0.272 289 A C 0.255 177.850 177.584 0.018 0.000 1.135 289 A CA -0.273 51.758 52.037 -0.011 0.000 0.804 289 A CB 0.114 19.033 19.000 -0.134 0.000 1.064 289 A HN 0.763 nan 8.150 nan 0.000 0.499 290 N N 0.448 119.235 118.700 0.144 0.000 3.039 290 N HA 0.352 5.092 4.740 -0.001 0.000 0.257 290 N C -1.000 174.723 175.510 0.356 0.000 1.497 290 N CA -0.745 52.441 53.050 0.228 0.000 0.861 290 N CB 0.968 39.554 38.487 0.166 0.000 1.479 290 N HN 0.450 nan 8.380 nan 0.000 0.547 291 K N 0.933 121.486 120.400 0.256 0.000 2.550 291 K HA 0.061 4.380 4.320 -0.001 0.000 0.280 291 K C -0.176 176.430 176.600 0.010 0.000 0.987 291 K CA -0.040 56.281 56.287 0.056 0.000 1.048 291 K CB -0.292 32.206 32.500 -0.005 0.000 0.879 291 K HN 0.520 nan 8.250 nan 0.000 0.491 292 I N 3.993 124.489 120.570 -0.124 0.000 2.906 292 I HA 0.076 4.245 4.170 -0.001 0.000 0.302 292 I C 1.268 177.351 176.117 -0.057 0.000 1.220 292 I CA 2.289 63.520 61.300 -0.115 0.000 1.441 292 I CB -0.108 37.740 38.000 -0.253 0.000 1.336 292 I HN 0.843 nan 8.210 nan 0.000 0.565 293 G N 3.517 112.314 108.800 -0.005 0.000 2.218 293 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.216 293 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.216 293 G C 0.911 175.855 174.900 0.075 0.000 0.994 293 G CA 0.330 45.447 45.100 0.028 0.000 0.637 293 G HN 0.648 nan 8.290 nan 0.000 0.505 294 T N 1.080 115.694 114.554 0.101 0.000 2.770 294 T HA -0.018 4.331 4.350 -0.001 0.000 0.263 294 T C 2.356 177.131 174.700 0.125 0.000 1.039 294 T CA 1.699 63.908 62.100 0.181 0.000 1.142 294 T CB -0.205 68.791 68.868 0.214 0.000 0.868 294 T HN 0.548 nan 8.240 nan 0.000 0.435 295 L N 1.396 122.657 121.223 0.063 0.000 2.043 295 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 295 L C 2.508 179.349 176.870 -0.050 0.000 1.075 295 L CA 2.030 56.860 54.840 -0.016 0.000 0.752 295 L CB -0.759 41.312 42.059 0.019 0.000 0.891 295 L HN 0.267 nan 8.230 nan 0.000 0.432 296 Q N -1.130 118.676 119.800 0.009 0.000 2.079 296 Q HA -0.234 4.106 4.340 -0.001 0.000 0.200 296 Q C 2.258 178.265 176.000 0.012 0.000 0.974 296 Q CA 2.000 57.812 55.803 0.015 0.000 0.840 296 Q CB -0.334 28.429 28.738 0.043 0.000 0.898 296 Q HN 0.546 nan 8.270 nan 0.000 0.430 297 L N 0.608 121.862 121.223 0.052 0.000 2.042 297 L HA -0.121 4.219 4.340 -0.001 0.000 0.210 297 L C 2.182 179.048 176.870 -0.007 0.000 1.076 297 L CA 2.299 57.203 54.840 0.106 0.000 0.749 297 L CB -0.940 41.265 42.059 0.243 0.000 0.893 297 L HN 0.281 nan 8.230 nan 0.000 0.432 298 A N -1.296 121.324 122.820 -0.334 0.000 1.933 298 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 298 A C 2.271 179.631 177.584 -0.373 0.000 1.175 298 A CA 1.939 53.435 52.037 -0.902 0.000 0.628 298 A CB -1.046 17.167 19.000 -1.310 0.000 0.814 298 A HN 0.318 nan 8.150 nan 0.000 0.444 299 V N 0.081 119.875 119.914 -0.200 0.000 2.358 299 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 299 V C 2.405 178.487 176.094 -0.020 0.000 1.047 299 V CA 1.960 64.200 62.300 -0.100 0.000 1.035 299 V CB -0.633 31.157 31.823 -0.055 0.000 0.658 299 V HN 0.576 nan 8.190 nan 0.000 0.452 300 I N -0.705 119.887 120.570 0.036 0.000 2.226 300 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 300 I C 2.570 178.820 176.117 0.222 0.000 1.100 300 I CA 1.453 62.850 61.300 0.161 0.000 1.374 300 I CB -0.550 37.541 38.000 0.153 0.000 1.057 300 I HN 0.332 nan 8.210 nan 0.000 0.413 301 C N 0.663 120.033 119.300 0.116 0.000 2.425 301 C HA -0.182 4.277 4.460 -0.001 0.000 0.277 301 C C 2.869 177.911 174.990 0.087 0.000 1.280 301 C CA 1.049 60.142 59.018 0.126 0.000 1.744 301 C CB -0.941 26.876 27.740 0.128 0.000 1.989 301 C HN 0.473 nan 8.230 nan 0.000 0.491 302 K N 0.805 121.208 120.400 0.005 0.000 2.026 302 K HA -0.258 4.061 4.320 -0.001 0.000 0.208 302 K C 2.144 178.735 176.600 -0.016 0.000 1.048 302 K CA 2.006 58.279 56.287 -0.024 0.000 0.929 302 K CB -0.322 32.136 32.500 -0.070 0.000 0.713 302 K HN 0.430 nan 8.250 nan 0.000 0.439 303 Q N -0.038 119.750 119.800 -0.019 0.000 2.135 303 Q HA -0.134 4.206 4.340 -0.001 0.000 0.204 303 Q C 1.195 177.055 176.000 -0.234 0.000 0.981 303 Q CA 1.879 57.599 55.803 -0.137 0.000 0.856 303 Q CB -0.146 28.483 28.738 -0.183 0.000 0.902 303 Q HN 0.409 nan 8.270 nan 0.000 0.425 304 F N -1.010 118.935 119.950 -0.008 0.000 2.727 304 F HA 0.348 4.874 4.527 -0.001 0.000 0.302 304 F C 1.395 177.195 175.800 -0.000 0.000 1.097 304 F CA 0.441 58.441 58.000 0.000 0.000 1.330 304 F CB 0.653 39.658 39.000 0.007 0.000 1.084 304 F HN 0.231 nan 8.300 nan 0.000 0.578 305 G N 1.543 110.410 108.800 0.111 0.000 2.176 305 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.252 305 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.252 305 G C 0.100 175.042 174.900 0.069 0.000 1.024 305 G CA -0.112 45.026 45.100 0.064 0.000 0.755 305 G HN 0.327 nan 8.290 nan 0.000 0.507 306 I N 0.755 121.377 120.570 0.087 0.000 2.353 306 I HA 0.273 4.442 4.170 -0.001 0.000 0.293 306 I C 0.740 176.859 176.117 0.003 0.000 0.992 306 I CA -1.013 60.322 61.300 0.058 0.000 1.268 306 I CB 1.056 39.102 38.000 0.077 0.000 1.387 306 I HN -0.141 nan 8.210 nan 0.000 0.478 307 K N 5.681 126.047 120.400 -0.057 0.000 2.489 307 K HA 0.082 4.402 4.320 -0.001 0.000 0.278 307 K C -0.808 175.579 176.600 -0.355 0.000 1.000 307 K CA 0.435 56.573 56.287 -0.248 0.000 1.012 307 K CB 0.425 32.779 32.500 -0.244 0.000 0.903 307 K HN 0.404 nan 8.250 nan 0.000 0.485 308 F N 3.978 123.530 119.950 -0.663 0.000 2.507 308 F HA 0.382 4.908 4.527 -0.001 0.000 0.328 308 F C -1.373 174.068 175.800 -0.599 0.000 1.136 308 F CA -1.003 56.709 58.000 -0.480 0.000 0.930 308 F CB 0.737 39.606 39.000 -0.219 0.000 1.166 308 F HN 0.288 nan 8.300 nan 0.000 0.436 309 F N 5.347 124.966 119.950 -0.552 0.000 2.520 309 F HA 0.609 5.136 4.527 -0.001 0.000 0.322 309 F C -0.648 174.972 175.800 -0.300 0.000 1.103 309 F CA -1.226 56.624 58.000 -0.251 0.000 0.926 309 F CB 1.885 40.816 39.000 -0.115 0.000 1.154 309 F HN 0.089 nan 8.300 nan 0.000 0.453 310 V N 3.992 123.970 119.914 0.106 0.000 2.439 310 V HA 0.566 4.685 4.120 -0.001 0.000 0.282 310 V C -0.489 175.680 176.094 0.126 0.000 1.039 310 V CA -0.710 61.633 62.300 0.071 0.000 0.913 310 V CB 1.640 33.512 31.823 0.080 0.000 0.983 310 V HN 0.511 nan 8.190 nan 0.000 0.460 311 V N 3.904 123.875 119.914 0.096 0.000 2.444 311 V HA 0.940 5.059 4.120 -0.001 0.000 0.294 311 V C 0.027 176.140 176.094 0.032 0.000 1.022 311 V CA -0.253 62.092 62.300 0.075 0.000 0.850 311 V CB 1.293 33.156 31.823 0.066 0.000 0.992 311 V HN 1.105 nan 8.190 nan 0.000 0.426 312 A N 6.584 129.414 122.820 0.016 0.000 2.605 312 A HA 0.935 5.255 4.320 -0.001 0.000 0.294 312 A C -3.236 174.343 177.584 -0.008 0.000 1.062 312 A CA -1.155 50.880 52.037 -0.002 0.000 0.682 312 A CB 2.095 21.086 19.000 -0.015 0.000 1.278 312 A HN 0.544 nan 8.150 nan 0.000 0.410 313 P HA 0.233 nan 4.420 nan 0.000 0.276 313 P C 0.430 177.717 177.300 -0.021 0.000 1.252 313 P CA -0.324 62.770 63.100 -0.010 0.000 0.802 313 P CB 1.080 32.774 31.700 -0.010 0.000 1.035 314 K N 0.648 121.039 120.400 -0.016 0.000 2.173 314 K HA -0.174 4.145 4.320 -0.001 0.000 0.207 314 K C 1.538 178.128 176.600 -0.016 0.000 1.046 314 K CA 2.332 58.606 56.287 -0.022 0.000 0.929 314 K CB -0.719 31.778 32.500 -0.006 0.000 0.720 314 K HN 0.592 nan 8.250 nan 0.000 0.453 315 T N -2.558 111.988 114.554 -0.013 0.000 3.025 315 T HA -0.067 4.283 4.350 -0.001 0.000 0.270 315 T C 1.477 176.162 174.700 -0.024 0.000 1.126 315 T CA 1.543 63.634 62.100 -0.015 0.000 1.105 315 T CB -0.212 68.649 68.868 -0.013 0.000 0.884 315 T HN 0.094 nan 8.240 nan 0.000 0.522 316 T N 1.539 116.075 114.554 -0.030 0.000 3.086 316 T HA 0.351 4.700 4.350 -0.001 0.000 0.250 316 T C 0.532 175.205 174.700 -0.045 0.000 1.074 316 T CA -0.335 61.740 62.100 -0.040 0.000 0.988 316 T CB -0.107 68.737 68.868 -0.039 0.000 0.988 316 T HN 0.337 nan 8.240 nan 0.000 0.530 317 I N 2.868 123.419 120.570 -0.033 0.000 2.496 317 I HA 0.194 4.363 4.170 -0.001 0.000 0.285 317 I C 0.139 176.245 176.117 -0.017 0.000 1.080 317 I CA -0.499 60.792 61.300 -0.014 0.000 1.404 317 I CB 0.647 38.663 38.000 0.026 0.000 1.403 317 I HN 0.090 nan 8.210 nan 0.000 0.539 318 D N 6.057 126.435 120.400 -0.038 0.000 2.427 318 D HA 0.086 4.726 4.640 -0.001 0.000 0.226 318 D C 0.610 176.828 176.300 -0.138 0.000 1.076 318 D CA -0.412 53.544 54.000 -0.075 0.000 0.849 318 D CB 0.638 41.389 40.800 -0.081 0.000 1.052 318 D HN 0.466 nan 8.370 nan 0.000 0.515 319 N N 3.113 121.706 118.700 -0.179 0.000 2.314 319 N HA -0.028 4.711 4.740 -0.001 0.000 0.200 319 N C 0.511 175.754 175.510 -0.445 0.000 1.135 319 N CA 0.018 52.803 53.050 -0.442 0.000 0.835 319 N CB 0.475 38.798 38.487 -0.274 0.000 0.989 319 N HN 0.220 nan 8.380 nan 0.000 0.478 320 V N -0.543 119.210 119.914 -0.268 0.000 2.854 320 V HA 0.123 4.243 4.120 -0.001 0.000 0.236 320 V C 0.540 176.532 176.094 -0.169 0.000 1.157 320 V CA 0.604 62.782 62.300 -0.202 0.000 1.187 320 V CB -0.505 31.242 31.823 -0.127 0.000 0.949 320 V HN 0.169 nan 8.190 nan 0.000 0.488 321 T N 1.898 116.371 114.554 -0.134 0.000 2.908 321 T HA 0.012 4.362 4.350 -0.001 0.000 0.301 321 T C 1.053 175.696 174.700 -0.095 0.000 1.019 321 T CA 0.329 62.373 62.100 -0.093 0.000 1.152 321 T CB 0.685 69.510 68.868 -0.073 0.000 0.966 321 T HN 0.316 nan 8.240 nan 0.000 0.540 322 E N 1.190 121.352 120.200 -0.064 0.000 2.250 322 E HA 0.033 4.383 4.350 -0.001 0.000 0.192 322 E C 1.079 177.672 176.600 -0.012 0.000 0.986 322 E CA 0.612 56.983 56.400 -0.048 0.000 0.849 322 E CB 0.477 30.158 29.700 -0.031 0.000 0.797 322 E HN 0.628 nan 8.360 nan 0.000 0.482 323 T N -2.198 112.357 114.554 0.002 0.000 2.894 323 T HA 0.421 4.770 4.350 -0.001 0.000 0.309 323 T C 0.825 175.545 174.700 0.033 0.000 1.208 323 T CA -0.053 62.069 62.100 0.037 0.000 1.016 323 T CB 1.656 70.551 68.868 0.045 0.000 1.192 323 T HN -0.017 nan 8.240 nan 0.000 0.491 324 G N 1.525 110.360 108.800 0.058 0.000 2.470 324 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.220 324 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.220 324 G C 0.922 175.845 174.900 0.038 0.000 1.121 324 G CA 0.806 45.934 45.100 0.047 0.000 0.766 324 G HN 0.799 nan 8.290 nan 0.000 0.553 325 D N 0.737 121.161 120.400 0.041 0.000 2.309 325 D HA -0.043 4.597 4.640 -0.001 0.000 0.212 325 D C 1.306 177.622 176.300 0.027 0.000 0.968 325 D CA 0.788 54.810 54.000 0.036 0.000 0.882 325 D CB 0.004 40.824 40.800 0.034 0.000 0.918 325 D HN 0.205 nan 8.370 nan 0.000 0.503 326 D N -0.471 119.939 120.400 0.016 0.000 2.349 326 D HA 0.130 4.769 4.640 -0.001 0.000 0.214 326 D C 0.588 176.887 176.300 -0.002 0.000 1.063 326 D CA -0.171 53.833 54.000 0.006 0.000 0.847 326 D CB 0.632 41.430 40.800 -0.005 0.000 0.933 326 D HN 0.231 nan 8.370 nan 0.000 0.513 327 I N 1.640 122.208 120.570 -0.002 0.000 2.533 327 I HA 0.038 4.208 4.170 -0.001 0.000 0.284 327 I C 0.614 176.727 176.117 -0.007 0.000 1.109 327 I CA -0.198 61.090 61.300 -0.020 0.000 1.412 327 I CB 0.938 38.919 38.000 -0.031 0.000 1.396 327 I HN -0.274 nan 8.210 nan 0.000 0.543 328 I N 7.059 127.618 120.570 -0.019 0.000 2.452 328 I HA 0.095 4.264 4.170 -0.001 0.000 0.287 328 I C -0.191 175.928 176.117 0.003 0.000 1.079 328 I CA -0.174 61.127 61.300 0.002 0.000 1.387 328 I CB 0.801 38.799 38.000 -0.004 0.000 1.404 328 I HN 0.235 nan 8.210 nan 0.000 0.522 329 V N 7.048 126.993 119.914 0.052 0.000 2.350 329 V HA 0.144 4.263 4.120 -0.001 0.000 0.276 329 V C 0.398 176.574 176.094 0.137 0.000 1.028 329 V CA -0.672 61.693 62.300 0.109 0.000 0.860 329 V CB 1.383 33.284 31.823 0.129 0.000 0.990 329 V HN 0.706 nan 8.190 nan 0.000 0.453 330 E N 4.377 124.708 120.200 0.218 0.000 2.376 330 E HA 0.133 4.483 4.350 -0.001 0.000 0.266 330 E C -0.416 176.225 176.600 0.070 0.000 1.009 330 E CA -0.060 56.436 56.400 0.160 0.000 0.902 330 E CB 0.673 30.521 29.700 0.246 0.000 0.972 330 E HN 0.697 nan 8.360 nan 0.000 0.439 331 E N 3.923 124.140 120.200 0.028 0.000 2.171 331 E HA 0.317 4.667 4.350 -0.001 0.000 0.271 331 E C -0.551 176.039 176.600 -0.016 0.000 0.916 331 E CA -0.826 55.555 56.400 -0.032 0.000 0.774 331 E CB 1.496 31.198 29.700 0.004 0.000 1.128 331 E HN 0.363 nan 8.360 nan 0.000 0.403 332 R N 1.863 122.335 120.500 -0.047 0.000 2.674 332 R HA 0.275 4.615 4.340 -0.001 0.000 0.266 332 R C 0.225 176.537 176.300 0.019 0.000 1.016 332 R CA -0.984 55.108 56.100 -0.015 0.000 1.062 332 R CB 0.580 30.859 30.300 -0.035 0.000 1.142 332 R HN 0.517 nan 8.270 nan 0.000 0.517 333 N N 3.120 121.839 118.700 0.032 0.000 2.292 333 N HA -0.071 4.668 4.740 -0.001 0.000 0.258 333 N C -1.452 174.097 175.510 0.065 0.000 1.261 333 N CA -0.604 52.473 53.050 0.045 0.000 0.845 333 N CB 0.763 39.273 38.487 0.039 0.000 1.064 333 N HN 0.289 nan 8.380 nan 0.000 0.471 334 P HA -0.117 nan 4.420 nan 0.000 0.222 334 P C 0.495 177.843 177.300 0.080 0.000 1.147 334 P CA 1.134 64.290 63.100 0.092 0.000 0.790 334 P CB 0.376 32.112 31.700 0.060 0.000 0.780 335 E N 0.508 120.740 120.200 0.053 0.000 2.274 335 E HA -0.131 4.219 4.350 -0.001 0.000 0.194 335 E C 1.750 178.388 176.600 0.064 0.000 0.996 335 E CA 0.724 57.148 56.400 0.040 0.000 0.840 335 E CB -0.274 29.439 29.700 0.022 0.000 0.772 335 E HN 0.529 nan 8.360 nan 0.000 0.491 336 E N -0.196 120.054 120.200 0.083 0.000 2.338 336 E HA -0.080 4.270 4.350 -0.001 0.000 0.197 336 E C 1.589 178.283 176.600 0.156 0.000 1.007 336 E CA 0.339 56.792 56.400 0.089 0.000 0.849 336 E CB -0.044 29.700 29.700 0.073 0.000 0.774 336 E HN 0.297 nan 8.360 nan 0.000 0.506 337 F N 1.072 121.016 119.950 -0.011 0.000 2.343 337 F HA 0.039 4.566 4.527 -0.000 0.000 0.286 337 F C 1.842 177.639 175.800 -0.005 0.000 1.057 337 F CA 0.253 58.247 58.000 -0.010 0.000 1.365 337 F CB 0.379 39.374 39.000 -0.008 0.000 1.114 337 F HN -0.202 nan 8.300 nan 0.000 0.545 338 K N 0.487 120.930 120.400 0.072 0.000 2.366 338 K HA 0.057 4.376 4.320 -0.001 0.000 0.198 338 K C -0.197 176.401 176.600 -0.002 0.000 1.044 338 K CA 0.295 56.533 56.287 -0.082 0.000 0.973 338 K CB 0.548 32.978 32.500 -0.117 0.000 0.767 338 K HN 0.032 nan 8.250 nan 0.000 0.475 339 V N 1.804 121.740 119.914 0.037 0.000 2.487 339 V HA 0.213 4.333 4.120 -0.001 0.000 0.298 339 V C -0.443 175.666 176.094 0.026 0.000 1.028 339 V CA -0.908 61.403 62.300 0.019 0.000 0.860 339 V CB 1.933 33.760 31.823 0.007 0.000 0.991 339 V HN -0.226 nan 8.190 nan 0.000 0.427 340 V N 3.826 123.748 119.914 0.012 0.000 2.427 340 V HA 0.458 4.578 4.120 -0.001 0.000 0.286 340 V C 0.380 176.455 176.094 -0.031 0.000 1.034 340 V CA -0.250 62.048 62.300 -0.004 0.000 0.893 340 V CB 2.010 33.837 31.823 0.007 0.000 0.982 340 V HN 0.934 nan 8.190 nan 0.000 0.452 341 T N 3.785 118.301 114.554 -0.064 0.000 2.829 341 T HA 0.783 5.133 4.350 -0.001 0.000 0.282 341 T C 0.345 174.995 174.700 -0.084 0.000 0.990 341 T CA 0.062 62.115 62.100 -0.078 0.000 1.028 341 T CB 1.548 70.348 68.868 -0.113 0.000 0.951 341 T HN 1.115 nan 8.240 nan 0.000 0.460 342 G N 0.743 109.502 108.800 -0.067 0.000 2.489 342 G HA2 0.503 4.463 3.960 -0.001 0.000 0.305 342 G HA3 0.503 4.463 3.960 -0.001 0.000 0.305 342 G C -1.024 173.844 174.900 -0.054 0.000 1.311 342 G CA -0.589 44.471 45.100 -0.065 0.000 0.813 342 G HN 0.661 nan 8.290 nan 0.000 0.480 343 T N -0.030 114.495 114.554 -0.049 0.000 2.856 343 T HA 0.461 4.810 4.350 -0.001 0.000 0.292 343 T C 0.484 175.167 174.700 -0.029 0.000 0.980 343 T CA -0.241 61.834 62.100 -0.041 0.000 1.091 343 T CB 0.749 69.591 68.868 -0.043 0.000 0.936 343 T HN 0.556 nan 8.240 nan 0.000 0.503 344 V N 6.736 126.636 119.914 -0.024 0.000 2.599 344 V HA 0.166 4.286 4.120 -0.001 0.000 0.300 344 V C 0.377 176.463 176.094 -0.013 0.000 1.034 344 V CA -0.086 62.204 62.300 -0.018 0.000 1.115 344 V CB 0.160 31.974 31.823 -0.015 0.000 0.934 344 V HN 0.657 nan 8.190 nan 0.000 0.485 345 I N 4.373 124.937 120.570 -0.010 0.000 2.441 345 I HA 0.292 4.461 4.170 -0.001 0.000 0.295 345 I C 0.339 176.453 176.117 -0.004 0.000 0.994 345 I CA -0.730 60.566 61.300 -0.006 0.000 1.144 345 I CB 1.612 39.610 38.000 -0.004 0.000 1.314 345 I HN 0.593 nan 8.210 nan 0.000 0.445 346 N N 8.276 126.975 118.700 -0.003 0.000 2.434 346 N HA 0.068 4.807 4.740 -0.001 0.000 0.268 346 N C -1.941 173.569 175.510 -0.000 0.000 1.256 346 N CA -0.912 52.137 53.050 -0.002 0.000 0.914 346 N CB 1.257 39.744 38.487 -0.001 0.000 1.088 346 N HN 0.274 nan 8.380 nan 0.000 0.478 347 P HA 0.071 nan 4.420 nan 0.000 0.241 347 P C 0.425 177.726 177.300 0.001 0.000 1.191 347 P CA 0.690 63.790 63.100 0.000 0.000 0.771 347 P CB 0.578 32.277 31.700 -0.001 0.000 0.929 348 E N 0.588 120.789 120.200 0.001 0.000 2.022 348 E HA -0.090 4.259 4.350 -0.001 0.000 0.190 348 E C 1.192 177.794 176.600 0.003 0.000 0.973 348 E CA 1.274 57.675 56.400 0.002 0.000 0.816 348 E CB -0.309 29.392 29.700 0.002 0.000 0.781 348 E HN 0.318 nan 8.360 nan 0.000 0.456 349 N N -0.967 117.735 118.700 0.003 0.000 2.205 349 N HA 0.091 4.830 4.740 -0.001 0.000 0.201 349 N C 0.958 176.470 175.510 0.005 0.000 1.128 349 N CA 0.743 53.795 53.050 0.004 0.000 0.867 349 N CB 1.159 39.649 38.487 0.004 0.000 0.996 349 N HN 0.261 nan 8.380 nan 0.000 0.503 350 G N -0.247 108.556 108.800 0.004 0.000 2.179 350 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.260 350 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.260 350 G C 0.134 175.036 174.900 0.005 0.000 0.977 350 G CA 0.541 45.644 45.100 0.005 0.000 0.641 350 G HN 0.860 nan 8.290 nan 0.000 0.533 351 S N 0.156 115.858 115.700 0.004 0.000 2.632 351 S HA 0.729 5.198 4.470 -0.001 0.000 0.267 351 S C 0.654 175.254 174.600 0.001 0.000 1.276 351 S CA -1.018 57.184 58.200 0.003 0.000 0.998 351 S CB 1.530 64.732 63.200 0.004 0.000 0.953 351 S HN 0.549 nan 8.310 nan 0.000 0.547 352 L N 1.604 122.827 121.223 0.000 0.000 2.525 352 L HA 0.123 4.463 4.340 -0.001 0.000 0.278 352 L C 0.144 177.012 176.870 -0.004 0.000 1.218 352 L CA 0.046 54.883 54.840 -0.004 0.000 0.878 352 L CB -0.096 41.960 42.059 -0.004 0.000 1.127 352 L HN 0.638 nan 8.230 nan 0.000 0.492 353 I N 5.386 125.952 120.570 -0.006 0.000 2.352 353 I HA 0.223 4.392 4.170 -0.001 0.000 0.290 353 I C 0.307 176.420 176.117 -0.007 0.000 1.036 353 I CA -0.119 61.177 61.300 -0.006 0.000 1.336 353 I CB 1.076 39.072 38.000 -0.007 0.000 1.407 353 I HN 0.406 nan 8.210 nan 0.000 0.497 354 L N 6.563 127.782 121.223 -0.005 0.000 2.334 354 L HA 0.379 4.718 4.340 -0.001 0.000 0.276 354 L C 0.379 177.246 176.870 -0.005 0.000 1.014 354 L CA -1.013 53.823 54.840 -0.006 0.000 0.815 354 L CB 1.504 43.561 42.059 -0.004 0.000 1.268 354 L HN 0.598 nan 8.230 nan 0.000 0.428 355 N N 0.815 119.511 118.700 -0.006 0.000 2.285 355 N HA -0.015 4.725 4.740 -0.001 0.000 0.262 355 N C 0.458 175.965 175.510 -0.004 0.000 1.299 355 N CA -0.299 52.748 53.050 -0.005 0.000 0.930 355 N CB 0.365 38.848 38.487 -0.006 0.000 1.157 355 N HN 0.473 nan 8.380 nan 0.000 0.532 356 E N -0.965 119.233 120.200 -0.003 0.000 2.204 356 E HA -0.043 4.307 4.350 -0.001 0.000 0.195 356 E C 1.088 177.687 176.600 -0.002 0.000 0.990 356 E CA 1.240 57.639 56.400 -0.002 0.000 0.821 356 E CB -0.335 29.364 29.700 -0.002 0.000 0.750 356 E HN 0.568 nan 8.360 nan 0.000 0.477 357 S N -0.950 114.748 115.700 -0.002 0.000 2.593 357 S HA 0.243 4.713 4.470 -0.001 0.000 0.217 357 S C 1.380 175.979 174.600 -0.001 0.000 0.966 357 S CA 0.490 58.688 58.200 -0.002 0.000 0.914 357 S CB 0.354 63.553 63.200 -0.002 0.000 0.776 357 S HN 0.491 nan 8.310 nan 0.000 0.523 358 G N 1.546 110.345 108.800 -0.002 0.000 2.141 358 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.242 358 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.242 358 G C -0.329 174.570 174.900 -0.002 0.000 0.982 358 G CA -0.259 44.840 45.100 -0.001 0.000 0.662 358 G HN 0.515 nan 8.290 nan 0.000 0.527 359 E N 0.904 121.101 120.200 -0.005 0.000 2.204 359 E HA 0.483 4.833 4.350 -0.001 0.000 0.276 359 E C -2.382 174.212 176.600 -0.011 0.000 0.974 359 E CA -2.180 54.215 56.400 -0.008 0.000 0.815 359 E CB 1.572 31.267 29.700 -0.009 0.000 1.119 359 E HN 0.118 nan 8.360 nan 0.000 0.393 360 P HA 0.003 nan 4.420 nan 0.000 0.268 360 P C -0.701 176.586 177.300 -0.022 0.000 1.208 360 P CA 0.402 63.491 63.100 -0.020 0.000 0.777 360 P CB 0.501 32.184 31.700 -0.028 0.000 0.875 361 I N 0.898 121.455 120.570 -0.022 0.000 2.404 361 I HA 0.200 4.370 4.170 -0.001 0.000 0.293 361 I C 0.406 176.507 176.117 -0.027 0.000 0.992 361 I CA -0.526 60.761 61.300 -0.022 0.000 1.149 361 I CB 1.611 39.601 38.000 -0.017 0.000 1.315 361 I HN 0.141 nan 8.210 nan 0.000 0.446 362 T N 4.549 119.085 114.554 -0.030 0.000 2.884 362 T HA 0.457 4.806 4.350 -0.001 0.000 0.298 362 T C 0.321 175.003 174.700 -0.031 0.000 0.998 362 T CA -0.306 61.773 62.100 -0.036 0.000 1.124 362 T CB 1.059 69.904 68.868 -0.040 0.000 0.931 362 T HN 0.852 nan 8.240 nan 0.000 0.531 363 G N 1.939 110.719 108.800 -0.033 0.000 2.680 363 G HA2 0.713 4.672 3.960 -0.001 0.000 0.290 363 G HA3 0.713 4.672 3.960 -0.001 0.000 0.290 363 G C -1.520 173.362 174.900 -0.029 0.000 1.355 363 G CA -0.858 44.226 45.100 -0.026 0.000 0.903 363 G HN 0.554 nan 8.290 nan 0.000 0.474 364 K N -0.559 119.827 120.400 -0.023 0.000 2.464 364 K HA 0.644 4.964 4.320 -0.001 0.000 0.253 364 K C -0.961 175.630 176.600 -0.016 0.000 0.933 364 K CA -0.845 55.429 56.287 -0.022 0.000 0.801 364 K CB 2.893 35.380 32.500 -0.021 0.000 1.271 364 K HN 0.592 nan 8.250 nan 0.000 0.430 365 V N -1.653 118.254 119.914 -0.013 0.000 2.789 365 V HA 0.778 4.898 4.120 -0.001 0.000 0.311 365 V C -0.049 176.041 176.094 -0.006 0.000 1.073 365 V CA -0.887 61.408 62.300 -0.009 0.000 0.921 365 V CB 1.719 33.538 31.823 -0.007 0.000 1.009 365 V HN 0.788 nan 8.190 nan 0.000 0.426 366 G N 2.551 111.346 108.800 -0.009 0.000 2.353 366 G HA2 0.567 4.526 3.960 -0.001 0.000 0.284 366 G HA3 0.567 4.526 3.960 -0.001 0.000 0.284 366 G C -0.042 174.849 174.900 -0.015 0.000 1.172 366 G CA -0.128 44.964 45.100 -0.014 0.000 0.854 366 G HN 1.511 nan 8.290 nan 0.000 0.485 367 I N -0.104 120.455 120.570 -0.019 0.000 4.009 367 I HA 0.693 4.862 4.170 -0.001 0.000 0.331 367 I C 0.639 176.728 176.117 -0.046 0.000 1.462 367 I CA -1.177 60.113 61.300 -0.017 0.000 1.117 367 I CB 0.342 38.348 38.000 0.010 0.000 1.091 367 I HN 0.484 nan 8.210 nan 0.000 0.410 368 A N 0.504 123.284 122.820 -0.068 0.000 2.606 368 A HA 0.884 5.204 4.320 -0.001 0.000 0.293 368 A C -2.872 174.671 177.584 -0.069 0.000 1.082 368 A CA -1.158 50.824 52.037 -0.091 0.000 0.685 368 A CB 0.268 19.165 19.000 -0.173 0.000 1.284 368 A HN 0.052 nan 8.150 nan 0.000 0.408 369 P HA 0.163 nan 4.420 nan 0.000 0.266 369 P C 1.080 178.350 177.300 -0.051 0.000 1.195 369 P CA -0.416 62.657 63.100 -0.046 0.000 0.768 369 P CB 0.434 32.110 31.700 -0.039 0.000 0.838 370 L N 3.170 124.370 121.223 -0.037 0.000 2.064 370 L HA -0.269 4.071 4.340 -0.001 0.000 0.216 370 L C 1.732 178.584 176.870 -0.031 0.000 1.077 370 L CA 2.112 56.933 54.840 -0.031 0.000 0.766 370 L CB -0.963 41.084 42.059 -0.021 0.000 0.890 370 L HN 0.383 nan 8.230 nan 0.000 0.435 371 E N -0.780 119.403 120.200 -0.029 0.000 2.274 371 E HA 0.005 4.355 4.350 -0.001 0.000 0.194 371 E C 0.676 177.260 176.600 -0.027 0.000 0.996 371 E CA 0.310 56.696 56.400 -0.023 0.000 0.840 371 E CB -0.099 29.590 29.700 -0.019 0.000 0.772 371 E HN 0.461 nan 8.360 nan 0.000 0.491 372 I N 1.664 122.209 120.570 -0.042 0.000 2.496 372 I HA -0.041 4.129 4.170 -0.001 0.000 0.285 372 I C 0.188 176.280 176.117 -0.042 0.000 1.080 372 I CA -0.026 61.246 61.300 -0.046 0.000 1.404 372 I CB 0.503 38.463 38.000 -0.067 0.000 1.403 372 I HN -0.006 nan 8.210 nan 0.000 0.539 373 N N 6.194 124.885 118.700 -0.016 0.000 2.492 373 N HA 0.221 4.960 4.740 -0.001 0.000 0.262 373 N C -0.791 174.730 175.510 0.018 0.000 1.202 373 N CA -0.136 52.921 53.050 0.011 0.000 0.926 373 N CB 0.820 39.322 38.487 0.024 0.000 1.078 373 N HN 0.457 nan 8.380 nan 0.000 0.454 374 V N 1.299 121.248 119.914 0.059 0.000 3.074 374 V HA 0.653 4.773 4.120 -0.001 0.000 0.314 374 V C -1.209 175.076 176.094 0.318 0.000 1.117 374 V CA -1.049 61.331 62.300 0.134 0.000 1.014 374 V CB 1.697 33.519 31.823 -0.003 0.000 1.057 374 V HN 0.717 nan 8.190 nan 0.000 0.438 375 W N 3.189 124.605 121.300 0.194 0.000 2.475 375 W HA 0.689 5.349 4.660 -0.000 0.000 0.317 375 W C -0.297 176.337 176.519 0.192 0.000 1.046 375 W CA -0.908 56.529 57.345 0.153 0.000 1.215 375 W CB 1.522 31.048 29.460 0.110 0.000 1.335 375 W HN 0.795 nan 8.180 nan 0.000 0.471 376 N N 7.342 125.975 118.700 -0.112 0.000 2.757 376 N HA 0.313 5.053 4.740 -0.001 0.000 0.296 376 N C -2.836 172.419 175.510 -0.426 0.000 1.874 376 N CA -1.817 51.095 53.050 -0.230 0.000 0.885 376 N CB 0.889 39.383 38.487 0.012 0.000 1.242 376 N HN 0.052 nan 8.380 nan 0.000 0.488 377 P HA 0.146 nan 4.420 nan 0.000 0.276 377 P C 0.175 177.190 177.300 -0.474 0.000 1.230 377 P CA -0.129 62.618 63.100 -0.588 0.000 0.776 377 P CB 1.676 32.865 31.700 -0.852 0.000 0.888 378 A N 3.149 125.715 122.820 -0.423 0.000 2.169 378 A HA 0.205 4.525 4.320 -0.001 0.000 0.212 378 A C 0.291 177.216 177.584 -1.098 0.000 1.153 378 A CA 0.807 52.392 52.037 -0.754 0.000 0.756 378 A CB -0.543 17.938 19.000 -0.866 0.000 0.813 378 A HN 0.519 nan 8.150 nan 0.000 0.471 379 F N -0.905 118.957 119.950 -0.148 0.000 2.626 379 F HA 0.512 5.038 4.527 -0.001 0.000 0.311 379 F C -0.552 175.194 175.800 -0.090 0.000 1.088 379 F CA -1.447 56.496 58.000 -0.096 0.000 0.949 379 F CB 1.556 40.520 39.000 -0.060 0.000 1.322 379 F HN 0.161 nan 8.300 nan 0.000 0.461 380 D N -0.092 120.400 120.400 0.152 0.000 2.553 380 D HA 0.595 5.234 4.640 -0.001 0.000 0.249 380 D C -1.306 175.068 176.300 0.122 0.000 1.062 380 D CA -0.457 53.612 54.000 0.115 0.000 1.085 380 D CB 1.296 42.146 40.800 0.082 0.000 1.350 380 D HN 0.164 nan 8.370 nan 0.000 0.575 381 I N 0.336 120.965 120.570 0.098 0.000 2.389 381 I HA 0.293 4.463 4.170 -0.001 0.000 0.288 381 I C -0.223 175.934 176.117 0.066 0.000 0.999 381 I CA -0.508 60.839 61.300 0.079 0.000 1.129 381 I CB 1.027 39.069 38.000 0.070 0.000 1.288 381 I HN 0.366 nan 8.210 nan 0.000 0.444 382 T N 8.243 122.840 114.554 0.071 0.000 2.743 382 T HA 0.355 4.704 4.350 -0.001 0.000 0.292 382 T C -2.354 172.379 174.700 0.056 0.000 0.972 382 T CA -1.202 60.923 62.100 0.042 0.000 0.967 382 T CB 1.259 70.169 68.868 0.070 0.000 0.926 382 T HN 0.364 nan 8.240 nan 0.000 0.459 383 P HA 0.113 nan 4.420 nan 0.000 0.271 383 P C 0.498 177.821 177.300 0.039 0.000 1.218 383 P CA -0.304 62.806 63.100 0.016 0.000 0.780 383 P CB 0.595 32.255 31.700 -0.067 0.000 0.901 384 H N 1.174 120.329 119.070 0.142 0.000 2.457 384 H HA -0.188 4.368 4.556 -0.001 0.000 0.297 384 H C 1.518 176.978 175.328 0.219 0.000 1.092 384 H CA 1.662 57.876 56.048 0.276 0.000 1.309 384 H CB -0.736 29.267 29.762 0.402 0.000 1.382 384 H HN 0.492 nan 8.280 nan 0.000 0.535 385 E N 1.507 121.540 120.200 -0.279 0.000 2.265 385 E HA -0.130 4.220 4.350 -0.001 0.000 0.196 385 E C 1.571 178.136 176.600 -0.057 0.000 0.996 385 E CA 1.213 57.513 56.400 -0.167 0.000 0.832 385 E CB -0.229 29.334 29.700 -0.228 0.000 0.756 385 E HN 0.592 nan 8.360 nan 0.000 0.491 386 L N 0.821 122.013 121.223 -0.052 0.000 2.592 386 L HA 0.303 4.643 4.340 -0.001 0.000 0.227 386 L C 0.443 177.297 176.870 -0.027 0.000 1.127 386 L CA -0.186 54.595 54.840 -0.098 0.000 0.884 386 L CB 0.120 42.051 42.059 -0.213 0.000 1.065 386 L HN 0.156 nan 8.230 nan 0.000 0.457 387 I N -0.215 120.459 120.570 0.173 0.000 2.354 387 I HA 0.108 4.277 4.170 -0.001 0.000 0.292 387 I C 0.486 176.805 176.117 0.337 0.000 0.989 387 I CA -0.299 61.220 61.300 0.365 0.000 1.188 387 I CB 1.756 40.029 38.000 0.455 0.000 1.342 387 I HN -0.004 nan 8.210 nan 0.000 0.457 388 D N 4.630 125.133 120.400 0.172 0.000 2.289 388 D HA 0.132 4.772 4.640 -0.001 0.000 0.207 388 D C 0.751 177.237 176.300 0.310 0.000 0.966 388 D CA 0.602 54.640 54.000 0.063 0.000 0.868 388 D CB 0.878 41.501 40.800 -0.294 0.000 0.943 388 D HN 0.742 nan 8.370 nan 0.000 0.514 389 G N 0.084 109.189 108.800 0.509 0.000 2.616 389 G HA2 0.478 4.437 3.960 -0.001 0.000 0.294 389 G HA3 0.478 4.437 3.960 -0.001 0.000 0.294 389 G C -1.574 173.649 174.900 0.539 0.000 1.489 389 G CA -0.729 44.787 45.100 0.693 0.000 0.836 389 G HN -0.014 nan 8.290 nan 0.000 0.527 390 I N 1.560 122.354 120.570 0.372 0.000 2.354 390 I HA 0.375 4.545 4.170 -0.001 0.000 0.286 390 I C -0.285 175.977 176.117 0.242 0.000 1.007 390 I CA -0.590 60.808 61.300 0.163 0.000 1.167 390 I CB 1.551 39.464 38.000 -0.144 0.000 1.320 390 I HN 0.213 nan 8.210 nan 0.000 0.458 391 I N 6.491 127.169 120.570 0.181 0.000 2.315 391 I HA 0.339 4.508 4.170 -0.001 0.000 0.291 391 I C 0.498 176.676 176.117 0.103 0.000 1.006 391 I CA -0.035 61.343 61.300 0.130 0.000 1.265 391 I CB 1.431 39.469 38.000 0.063 0.000 1.387 391 I HN 0.600 nan 8.210 nan 0.000 0.475 392 T N 1.167 115.799 114.554 0.131 0.000 2.804 392 T HA 0.249 4.599 4.350 -0.001 0.000 0.290 392 T C 0.779 175.523 174.700 0.073 0.000 1.099 392 T CA -0.714 61.448 62.100 0.103 0.000 1.011 392 T CB 1.685 70.648 68.868 0.157 0.000 1.291 392 T HN 0.622 nan 8.240 nan 0.000 0.523 393 E N 0.271 120.502 120.200 0.052 0.000 2.409 393 E HA -0.123 4.227 4.350 -0.001 0.000 0.198 393 E C 0.847 177.471 176.600 0.040 0.000 1.024 393 E CA 1.043 57.460 56.400 0.029 0.000 0.861 393 E CB -0.163 29.547 29.700 0.016 0.000 0.788 393 E HN 0.864 nan 8.360 nan 0.000 0.521 394 E N 0.729 120.984 120.200 0.091 0.000 2.474 394 E HA 0.286 4.636 4.350 -0.001 0.000 0.195 394 E C 0.624 177.232 176.600 0.014 0.000 1.039 394 E CA 0.330 56.780 56.400 0.083 0.000 0.881 394 E CB 0.746 30.547 29.700 0.169 0.000 0.970 394 E HN 0.377 nan 8.360 nan 0.000 0.486 395 G N 0.436 109.246 108.800 0.017 0.000 2.343 395 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.562 395 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.562 395 G C -1.096 173.775 174.900 -0.048 0.000 1.269 395 G CA -0.858 44.194 45.100 -0.080 0.000 1.011 395 G HN -0.011 nan 8.290 nan 0.000 0.498 396 V N 0.599 120.450 119.914 -0.105 0.000 2.394 396 V HA 0.619 4.739 4.120 -0.001 0.000 0.282 396 V C -0.236 175.838 176.094 -0.033 0.000 1.031 396 V CA -0.340 61.974 62.300 0.024 0.000 0.881 396 V CB 0.949 32.780 31.823 0.013 0.000 0.982 396 V HN 0.544 nan 8.190 nan 0.000 0.451 397 F N 3.366 123.395 119.950 0.130 0.000 2.408 397 F HA 0.614 5.140 4.527 -0.001 0.000 0.344 397 F C 0.882 176.909 175.800 0.378 0.000 1.112 397 F CA -0.237 57.885 58.000 0.203 0.000 1.096 397 F CB 1.893 40.992 39.000 0.165 0.000 1.129 397 F HN 0.601 nan 8.300 nan 0.000 0.486 398 T N -0.242 114.558 114.554 0.410 0.000 2.888 398 T HA 0.534 4.884 4.350 -0.001 0.000 0.288 398 T C -0.672 174.033 174.700 0.008 0.000 1.063 398 T CA -1.361 60.911 62.100 0.287 0.000 1.010 398 T CB 1.632 70.600 68.868 0.168 0.000 1.214 398 T HN 0.374 nan 8.240 nan 0.000 0.533 399 K N 1.636 121.873 120.400 -0.271 0.000 2.185 399 K HA 0.357 4.677 4.320 -0.001 0.000 0.271 399 K C 0.592 177.099 176.600 -0.154 0.000 1.013 399 K CA -0.792 55.245 56.287 -0.416 0.000 0.943 399 K CB 0.524 32.709 32.500 -0.524 0.000 0.998 399 K HN 0.752 nan 8.250 nan 0.000 0.468 400 N N -0.296 118.335 118.700 -0.114 0.000 2.328 400 N HA -0.002 4.737 4.740 -0.001 0.000 0.277 400 N C 0.363 175.846 175.510 -0.045 0.000 1.286 400 N CA -0.183 52.837 53.050 -0.049 0.000 0.949 400 N CB 0.077 38.551 38.487 -0.021 0.000 1.136 400 N HN 0.285 nan 8.380 nan 0.000 0.550 401 S N -1.313 114.373 115.700 -0.023 0.000 2.447 401 S HA -0.041 4.428 4.470 -0.001 0.000 0.233 401 S C 1.342 175.933 174.600 -0.014 0.000 1.006 401 S CA 0.631 58.822 58.200 -0.016 0.000 0.957 401 S CB -0.408 62.787 63.200 -0.008 0.000 0.773 401 S HN 0.608 nan 8.310 nan 0.000 0.507 402 S N 0.195 115.889 115.700 -0.011 0.000 2.562 402 S HA 0.287 4.756 4.470 -0.001 0.000 0.221 402 S C 1.443 176.045 174.600 0.005 0.000 0.975 402 S CA 0.492 58.693 58.200 0.001 0.000 0.918 402 S CB 0.116 63.323 63.200 0.011 0.000 0.772 402 S HN 0.711 nan 8.310 nan 0.000 0.531 403 G N 1.752 110.538 108.800 -0.023 0.000 2.149 403 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.235 403 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.235 403 G C -0.450 174.448 174.900 -0.003 0.000 1.018 403 G CA -0.288 44.795 45.100 -0.028 0.000 0.728 403 G HN 0.412 nan 8.290 nan 0.000 0.508 404 E N -0.706 119.452 120.200 -0.070 0.000 2.212 404 E HA 0.621 4.971 4.350 -0.001 0.000 0.268 404 E C -0.226 176.268 176.600 -0.178 0.000 0.902 404 E CA -0.877 55.472 56.400 -0.086 0.000 0.779 404 E CB 1.261 30.949 29.700 -0.020 0.000 1.172 404 E HN 0.092 nan 8.360 nan 0.000 0.409 405 F N 1.122 121.074 119.950 0.004 0.000 2.418 405 F HA 0.120 4.646 4.527 -0.001 0.000 0.341 405 F C 1.264 177.082 175.800 0.029 0.000 1.120 405 F CA -0.041 57.986 58.000 0.044 0.000 1.232 405 F CB 0.740 39.759 39.000 0.031 0.000 1.175 405 F HN 0.013 nan 8.300 nan 0.000 0.569 406 Q N 4.031 123.990 119.800 0.265 0.000 2.571 406 Q HA 0.278 4.618 4.340 -0.001 0.000 0.243 406 Q C -0.025 176.030 176.000 0.092 0.000 1.055 406 Q CA -0.013 55.877 55.803 0.145 0.000 0.815 406 Q CB 1.233 30.041 28.738 0.116 0.000 1.151 406 Q HN 0.757 nan 8.270 nan 0.000 0.519 407 L N 0.790 121.927 121.223 -0.143 0.000 2.629 407 L HA 0.059 4.399 4.340 -0.001 0.000 0.230 407 L C 1.208 177.428 176.870 -1.083 0.000 1.151 407 L CA 0.055 54.553 54.840 -0.572 0.000 0.924 407 L CB 0.166 41.892 42.059 -0.554 0.000 1.137 407 L HN 0.323 nan 8.230 nan 0.000 0.457 408 E N 0.682 120.437 120.200 -0.742 0.000 2.118 408 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 408 E C 2.351 178.665 176.600 -0.477 0.000 0.992 408 E CA 1.652 57.610 56.400 -0.737 0.000 0.804 408 E CB -0.077 29.535 29.700 -0.147 0.000 0.741 408 E HN 0.498 nan 8.360 nan 0.000 0.458 409 S N 0.043 115.601 115.700 -0.237 0.000 2.442 409 S HA -0.096 4.373 4.470 -0.001 0.000 0.236 409 S C 1.792 176.327 174.600 -0.108 0.000 1.007 409 S CA 0.694 58.848 58.200 -0.076 0.000 0.965 409 S CB -0.284 62.958 63.200 0.069 0.000 0.773 409 S HN 0.220 nan 8.310 nan 0.000 0.504 410 L N -0.242 120.803 121.223 -0.297 0.000 2.492 410 L HA 0.270 4.610 4.340 -0.001 0.000 0.223 410 L C 0.406 177.267 176.870 -0.014 0.000 1.132 410 L CA -0.078 54.639 54.840 -0.205 0.000 0.850 410 L CB -0.318 41.528 42.059 -0.356 0.000 0.966 410 L HN 0.229 nan 8.230 nan 0.000 0.454 411 F N 0.000 119.925 119.950 -0.041 0.000 2.286 411 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 411 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 411 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 411 F HN 0.000 nan 8.300 nan 0.000 0.574