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 1ex6_1_B DATA FIRST_RESID 201 DATA SEQUENCE SRPIVISGPS GTGKSTLLKK LFAEYPDSFG FSVSSTTRTP RAGEVNGKDY DATA SEQUENCE NFVSVDEFKS MIKNNEFIEW AQFSGNYYGS TVASVKQVSK SGKTCILDID DATA SEQUENCE MQGVKSVKAI PELNARFLFI APPSVEDLKK RLEGRGTETE ESINKRLSAA DATA SEQUENCE QAELAYAETG AHDKVIVNDD LDKAYKELKD FIFAEK 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 201 S HA 0.000 nan 4.470 nan 0.000 0.327 201 S C 0.000 174.606 174.600 0.010 0.000 1.055 201 S CA 0.000 58.211 58.200 0.018 0.000 1.107 201 S CB 0.000 63.216 63.200 0.027 0.000 0.593 202 R N 1.191 121.683 120.500 -0.014 0.000 2.679 202 R HA 0.235 4.575 4.340 0.001 0.000 0.268 202 R C -2.590 173.692 176.300 -0.030 0.000 1.044 202 R CA -1.013 55.071 56.100 -0.027 0.000 1.105 202 R CB -0.295 29.975 30.300 -0.050 0.000 0.989 202 R HN 0.256 nan 8.270 nan 0.000 0.447 203 P HA -0.006 nan 4.420 nan 0.000 0.263 203 P C -0.642 176.608 177.300 -0.083 0.000 1.195 203 P CA 0.603 63.683 63.100 -0.033 0.000 0.762 203 P CB 0.390 32.073 31.700 -0.028 0.000 0.799 204 I N 3.434 123.964 120.570 -0.065 0.000 2.355 204 I HA 0.183 4.353 4.170 0.001 0.000 0.288 204 I C -0.089 175.988 176.117 -0.066 0.000 0.999 204 I CA -0.978 60.272 61.300 -0.082 0.000 1.163 204 I CB 1.627 39.582 38.000 -0.075 0.000 1.316 204 I HN -0.028 nan 8.210 nan 0.000 0.454 205 V N 7.829 127.668 119.914 -0.125 0.000 2.372 205 V HA 0.273 4.394 4.120 0.001 0.000 0.261 205 V C 0.158 176.281 176.094 0.048 0.000 1.055 205 V CA -0.121 62.159 62.300 -0.033 0.000 0.930 205 V CB 1.028 32.803 31.823 -0.080 0.000 1.031 205 V HN 0.524 nan 8.190 nan 0.000 0.479 206 I N 5.673 126.271 120.570 0.047 0.000 2.493 206 I HA 0.771 4.941 4.170 0.001 0.000 0.298 206 I C 0.087 176.239 176.117 0.059 0.000 0.998 206 I CA 0.160 61.470 61.300 0.016 0.000 1.137 206 I CB 1.921 39.888 38.000 -0.055 0.000 1.310 206 I HN 0.731 nan 8.210 nan 0.000 0.445 207 S N 4.787 120.521 115.700 0.055 0.000 2.638 207 S HA 1.016 5.486 4.470 0.001 0.000 0.274 207 S C -0.609 173.977 174.600 -0.023 0.000 1.157 207 S CA -0.166 58.103 58.200 0.114 0.000 0.826 207 S CB 1.860 65.234 63.200 0.291 0.000 1.139 207 S HN 1.353 nan 8.310 nan 0.000 0.474 208 G N 0.296 109.099 108.800 0.005 0.000 2.352 208 G HA2 0.441 4.401 3.960 0.001 0.000 0.305 208 G HA3 0.441 4.401 3.960 0.001 0.000 0.305 208 G C -3.739 171.116 174.900 -0.075 0.000 1.537 208 G CA -0.801 44.139 45.100 -0.265 0.000 0.959 208 G HN 0.669 nan 8.290 nan 0.000 0.668 209 P HA 0.316 nan 4.420 nan 0.000 0.265 209 P C 0.498 177.774 177.300 -0.039 0.000 1.193 209 P CA 0.097 63.195 63.100 -0.002 0.000 0.765 209 P CB 1.120 32.831 31.700 0.018 0.000 0.823 210 S N 2.922 118.612 115.700 -0.018 0.000 2.563 210 S HA 0.286 4.756 4.470 0.001 0.000 0.294 210 S C 1.443 176.028 174.600 -0.026 0.000 1.279 210 S CA 1.138 59.324 58.200 -0.023 0.000 1.069 210 S CB -1.161 62.031 63.200 -0.013 0.000 0.828 210 S HN 0.895 nan 8.310 nan 0.000 0.497 211 G N 3.222 112.003 108.800 -0.032 0.000 2.176 211 G HA2 -0.274 3.687 3.960 0.001 0.000 0.232 211 G HA3 -0.274 3.687 3.960 0.001 0.000 0.232 211 G C 0.731 175.608 174.900 -0.039 0.000 0.986 211 G CA 0.765 45.848 45.100 -0.029 0.000 0.643 211 G HN 1.034 nan 8.290 nan 0.000 0.522 212 T N -2.090 112.429 114.554 -0.058 0.000 2.732 212 T HA 0.385 4.735 4.350 0.001 0.000 0.261 212 T C 2.182 176.842 174.700 -0.067 0.000 1.040 212 T CA 2.225 64.278 62.100 -0.077 0.000 1.145 212 T CB 0.037 68.824 68.868 -0.134 0.000 0.866 212 T HN 1.919 nan 8.240 nan 0.000 0.427 213 G N 0.161 108.922 108.800 -0.065 0.000 3.288 213 G HA2 -0.062 3.898 3.960 0.001 0.000 0.219 213 G HA3 -0.062 3.898 3.960 0.001 0.000 0.219 213 G C 0.744 175.613 174.900 -0.052 0.000 0.944 213 G CA 0.380 45.449 45.100 -0.052 0.000 0.854 213 G HN 0.419 nan 8.290 nan 0.000 0.632 214 K N 1.403 121.763 120.400 -0.068 0.000 2.063 214 K HA -0.135 4.185 4.320 0.001 0.000 0.208 214 K C 2.646 179.233 176.600 -0.021 0.000 1.048 214 K CA 2.180 58.429 56.287 -0.063 0.000 0.928 214 K CB -0.161 32.286 32.500 -0.088 0.000 0.713 214 K HN 0.414 nan 8.250 nan 0.000 0.442 215 S N 0.060 115.754 115.700 -0.011 0.000 2.368 215 S HA -0.133 4.338 4.470 0.001 0.000 0.225 215 S C 1.997 176.612 174.600 0.025 0.000 1.030 215 S CA 1.830 60.042 58.200 0.021 0.000 0.999 215 S CB -0.756 62.451 63.200 0.012 0.000 0.844 215 S HN 0.336 nan 8.310 nan 0.000 0.459 216 T N 3.761 118.310 114.554 -0.009 0.000 2.643 216 T HA 0.018 4.368 4.350 0.001 0.000 0.264 216 T C 1.850 176.513 174.700 -0.061 0.000 1.045 216 T CA 1.548 63.629 62.100 -0.031 0.000 1.155 216 T CB -0.783 68.055 68.868 -0.050 0.000 0.863 216 T HN 0.276 nan 8.240 nan 0.000 0.420 217 L N 0.734 121.917 121.223 -0.067 0.000 2.043 217 L HA -0.095 4.245 4.340 0.001 0.000 0.212 217 L C 2.620 179.487 176.870 -0.006 0.000 1.075 217 L CA 1.198 55.996 54.840 -0.069 0.000 0.752 217 L CB -0.884 41.192 42.059 0.028 0.000 0.891 217 L HN 0.211 nan 8.230 nan 0.000 0.432 218 L N 0.140 121.378 121.223 0.025 0.000 2.131 218 L HA -0.215 4.125 4.340 0.001 0.000 0.210 218 L C 2.694 179.689 176.870 0.209 0.000 1.092 218 L CA 1.662 56.543 54.840 0.067 0.000 0.759 218 L CB -0.514 41.635 42.059 0.151 0.000 0.903 218 L HN 0.420 nan 8.230 nan 0.000 0.435 219 K N 0.558 121.063 120.400 0.175 0.000 2.116 219 K HA -0.150 4.170 4.320 0.001 0.000 0.203 219 K C 2.056 178.756 176.600 0.165 0.000 1.052 219 K CA 0.862 57.289 56.287 0.235 0.000 0.952 219 K CB 0.168 32.742 32.500 0.124 0.000 0.729 219 K HN 0.092 nan 8.250 nan 0.000 0.446 220 K N 0.814 121.212 120.400 -0.003 0.000 2.032 220 K HA -0.160 4.160 4.320 0.001 0.000 0.209 220 K C 2.103 178.767 176.600 0.107 0.000 1.048 220 K CA 1.566 57.785 56.287 -0.114 0.000 0.927 220 K CB -0.292 31.852 32.500 -0.594 0.000 0.712 220 K HN 0.121 nan 8.250 nan 0.000 0.441 221 L N 0.234 121.588 121.223 0.218 0.000 2.079 221 L HA -0.158 4.182 4.340 0.001 0.000 0.210 221 L C 1.884 178.962 176.870 0.346 0.000 1.081 221 L CA 1.677 56.762 54.840 0.408 0.000 0.752 221 L CB -0.332 41.832 42.059 0.176 0.000 0.896 221 L HN 0.027 nan 8.230 nan 0.000 0.433 222 F N 0.083 120.207 119.950 0.290 0.000 2.186 222 F HA -0.030 4.497 4.527 0.000 0.000 0.299 222 F C 2.522 178.419 175.800 0.162 0.000 1.090 222 F CA 0.998 59.138 58.000 0.233 0.000 1.307 222 F CB -1.151 37.943 39.000 0.157 0.000 1.019 222 F HN 0.213 nan 8.300 nan 0.000 0.489 223 A N -1.061 121.938 122.820 0.299 0.000 2.016 223 A HA -0.125 4.195 4.320 0.001 0.000 0.217 223 A C 2.098 179.731 177.584 0.082 0.000 1.162 223 A CA 1.380 53.510 52.037 0.155 0.000 0.662 223 A CB -0.588 18.468 19.000 0.093 0.000 0.812 223 A HN 0.409 nan 8.150 nan 0.000 0.450 224 E N -1.989 118.254 120.200 0.072 0.000 2.400 224 E HA -0.000 4.350 4.350 0.001 0.000 0.195 224 E C -0.751 175.577 176.600 -0.454 0.000 1.012 224 E CA 0.231 56.524 56.400 -0.179 0.000 0.875 224 E CB 0.176 29.763 29.700 -0.190 0.000 0.859 224 E HN 0.648 nan 8.360 nan 0.000 0.498 225 Y N -0.766 119.637 120.300 0.171 0.000 2.490 225 Y HA 0.291 4.841 4.550 0.000 0.000 0.346 225 Y C -2.207 173.749 175.900 0.092 0.000 1.023 225 Y CA -2.080 56.073 58.100 0.089 0.000 1.142 225 Y CB 1.304 39.820 38.460 0.093 0.000 1.126 225 Y HN 0.085 nan 8.280 nan 0.000 0.647 226 P HA -0.028 nan 4.420 nan 0.000 0.229 226 P C 0.470 177.828 177.300 0.097 0.000 1.160 226 P CA 1.365 64.555 63.100 0.150 0.000 0.777 226 P CB 0.539 32.286 31.700 0.080 0.000 0.814 227 D N -2.274 118.160 120.400 0.056 0.000 2.433 227 D HA 0.125 4.765 4.640 0.001 0.000 0.211 227 D C 1.412 177.675 176.300 -0.061 0.000 1.114 227 D CA 0.334 54.337 54.000 0.005 0.000 0.837 227 D CB 0.259 41.058 40.800 -0.002 0.000 0.984 227 D HN 0.023 nan 8.370 nan 0.000 0.505 228 S N -0.324 115.287 115.700 -0.149 0.000 2.475 228 S HA 0.174 4.644 4.470 0.001 0.000 0.224 228 S C 0.165 174.423 174.600 -0.570 0.000 1.042 228 S CA 0.280 58.178 58.200 -0.502 0.000 0.935 228 S CB 0.608 63.249 63.200 -0.931 0.000 0.801 228 S HN 0.015 nan 8.310 nan 0.000 0.509 229 F N -0.224 119.796 119.950 0.117 0.000 2.620 229 F HA 0.757 5.284 4.527 0.001 0.000 0.320 229 F C 0.522 176.345 175.800 0.039 0.000 1.069 229 F CA -1.043 57.001 58.000 0.073 0.000 0.953 229 F CB 1.421 40.446 39.000 0.041 0.000 1.322 229 F HN 0.023 nan 8.300 nan 0.000 0.479 230 G N -0.055 108.811 108.800 0.110 0.000 2.623 230 G HA2 0.612 4.572 3.960 0.001 0.000 0.290 230 G HA3 0.612 4.572 3.960 0.001 0.000 0.290 230 G C -2.303 172.428 174.900 -0.282 0.000 1.437 230 G CA -0.709 44.293 45.100 -0.163 0.000 0.798 230 G HN 0.251 nan 8.290 nan 0.000 0.488 231 F N 0.819 120.833 119.950 0.107 0.000 2.483 231 F HA 0.675 5.202 4.527 0.001 0.000 0.329 231 F C 1.206 177.042 175.800 0.060 0.000 1.064 231 F CA -0.688 57.364 58.000 0.086 0.000 0.986 231 F CB 1.954 40.986 39.000 0.054 0.000 1.218 231 F HN 0.552 nan 8.300 nan 0.000 0.484 232 S N 0.510 116.374 115.700 0.274 0.000 2.580 232 S HA 0.372 4.842 4.470 0.001 0.000 0.266 232 S C -0.571 174.112 174.600 0.139 0.000 1.354 232 S CA -0.882 57.417 58.200 0.165 0.000 1.008 232 S CB 0.591 63.877 63.200 0.145 0.000 0.898 232 S HN 0.422 nan 8.310 nan 0.000 0.555 233 V N 2.595 122.568 119.914 0.097 0.000 2.364 233 V HA 0.366 4.487 4.120 0.001 0.000 0.272 233 V C 0.664 176.819 176.094 0.102 0.000 1.036 233 V CA -0.662 61.678 62.300 0.065 0.000 0.880 233 V CB 0.522 32.376 31.823 0.053 0.000 0.991 233 V HN 0.931 nan 8.190 nan 0.000 0.460 234 S N 2.999 118.772 115.700 0.120 0.000 2.614 234 S HA 0.478 4.948 4.470 0.001 0.000 0.265 234 S C 0.399 175.239 174.600 0.400 0.000 1.303 234 S CA -0.379 57.996 58.200 0.292 0.000 1.000 234 S CB 0.977 64.412 63.200 0.390 0.000 0.935 234 S HN 0.834 nan 8.310 nan 0.000 0.551 235 S N 0.840 116.812 115.700 0.452 0.000 2.537 235 S HA 0.740 5.210 4.470 0.001 0.000 0.301 235 S C -0.233 174.616 174.600 0.415 0.000 1.092 235 S CA -0.677 57.742 58.200 0.366 0.000 1.048 235 S CB 1.833 65.204 63.200 0.285 0.000 1.053 235 S HN 0.727 nan 8.310 nan 0.000 0.501 236 T N -0.395 114.207 114.554 0.080 0.000 2.894 236 T HA 0.453 4.803 4.350 0.001 0.000 0.309 236 T C 0.840 175.428 174.700 -0.187 0.000 1.208 236 T CA -0.263 61.663 62.100 -0.291 0.000 1.016 236 T CB 1.258 69.463 68.868 -1.105 0.000 1.192 236 T HN 0.626 nan 8.240 nan 0.000 0.491 237 T N 0.379 114.741 114.554 -0.319 0.000 3.067 237 T HA 0.221 4.572 4.350 0.001 0.000 0.257 237 T C 1.049 175.689 174.700 -0.099 0.000 1.105 237 T CA -0.101 61.917 62.100 -0.137 0.000 1.104 237 T CB -0.136 68.645 68.868 -0.145 0.000 0.925 237 T HN 0.654 nan 8.240 nan 0.000 0.498 238 R N 2.139 122.507 120.500 -0.221 0.000 2.756 238 R HA 0.100 4.440 4.340 0.001 0.000 0.264 238 R C -0.678 175.693 176.300 0.118 0.000 1.026 238 R CA 0.227 56.288 56.100 -0.064 0.000 1.121 238 R CB 0.042 30.291 30.300 -0.087 0.000 0.999 238 R HN 0.191 nan 8.270 nan 0.000 0.449 239 T N 6.215 120.824 114.554 0.091 0.000 2.851 239 T HA 0.175 4.526 4.350 0.001 0.000 0.298 239 T C -2.311 172.418 174.700 0.050 0.000 0.977 239 T CA -1.114 61.027 62.100 0.068 0.000 1.126 239 T CB 1.019 69.897 68.868 0.017 0.000 0.916 239 T HN 0.498 nan 8.240 nan 0.000 0.529 240 P HA 0.194 nan 4.420 nan 0.000 0.258 240 P C 0.180 177.400 177.300 -0.133 0.000 1.187 240 P CA -0.076 62.758 63.100 -0.444 0.000 0.767 240 P CB 0.435 31.605 31.700 -0.883 0.000 0.770 241 R N 2.804 123.308 120.500 0.006 0.000 2.652 241 R HA 0.496 4.837 4.340 0.001 0.000 0.272 241 R C 0.456 176.762 176.300 0.010 0.000 1.162 241 R CA -0.447 55.673 56.100 0.033 0.000 1.199 241 R CB -0.040 30.305 30.300 0.075 0.000 1.166 241 R HN 0.420 nan 8.270 nan 0.000 0.597 242 A N 1.003 123.836 122.820 0.020 0.000 2.594 242 A HA 0.360 4.680 4.320 0.001 0.000 0.291 242 A C 0.991 178.590 177.584 0.025 0.000 1.374 242 A CA 0.975 53.021 52.037 0.015 0.000 1.025 242 A CB -1.532 17.479 19.000 0.017 0.000 1.072 242 A HN 0.840 nan 8.150 nan 0.000 0.555 243 G N 1.493 110.302 108.800 0.016 0.000 2.184 243 G HA2 -0.162 3.798 3.960 0.001 0.000 0.206 243 G HA3 -0.162 3.798 3.960 0.001 0.000 0.206 243 G C 0.021 174.945 174.900 0.040 0.000 0.995 243 G CA 0.099 45.213 45.100 0.024 0.000 0.651 243 G HN 0.714 nan 8.290 nan 0.000 0.511 244 E N -0.342 119.886 120.200 0.048 0.000 2.409 244 E HA 0.463 4.813 4.350 0.001 0.000 0.257 244 E C -0.276 176.363 176.600 0.065 0.000 1.150 244 E CA 0.073 56.538 56.400 0.109 0.000 0.942 244 E CB 1.774 31.597 29.700 0.205 0.000 0.979 244 E HN 0.164 nan 8.360 nan 0.000 0.447 245 V N 2.664 122.676 119.914 0.162 0.000 2.482 245 V HA 0.081 4.201 4.120 0.001 0.000 0.295 245 V C -0.097 176.165 176.094 0.281 0.000 1.026 245 V CA -1.052 61.333 62.300 0.141 0.000 0.856 245 V CB 1.582 33.467 31.823 0.104 0.000 1.001 245 V HN 0.564 nan 8.190 nan 0.000 0.424 246 N N 3.273 122.125 118.700 0.254 0.000 2.412 246 N HA 0.292 5.032 4.740 0.001 0.000 0.258 246 N C 1.242 176.906 175.510 0.258 0.000 1.236 246 N CA 1.976 55.276 53.050 0.416 0.000 0.882 246 N CB 1.141 39.807 38.487 0.299 0.000 1.066 246 N HN 1.104 nan 8.380 nan 0.000 0.465 247 G N 2.792 111.738 108.800 0.243 0.000 2.268 247 G HA2 -0.322 3.638 3.960 0.001 0.000 0.240 247 G HA3 -0.322 3.638 3.960 0.001 0.000 0.240 247 G C 0.897 175.863 174.900 0.110 0.000 1.010 247 G CA 0.886 46.070 45.100 0.141 0.000 0.618 247 G HN 0.713 nan 8.290 nan 0.000 0.516 248 K N -0.151 120.326 120.400 0.129 0.000 2.274 248 K HA 0.154 4.474 4.320 0.001 0.000 0.219 248 K C 1.721 178.351 176.600 0.050 0.000 1.058 248 K CA 0.707 57.043 56.287 0.083 0.000 0.920 248 K CB -0.037 32.512 32.500 0.081 0.000 1.124 248 K HN 0.076 nan 8.250 nan 0.000 0.464 249 D N -0.427 120.029 120.400 0.094 0.000 2.084 249 D HA -0.055 4.585 4.640 0.001 0.000 0.196 249 D C -0.022 176.109 176.300 -0.282 0.000 0.985 249 D CA 1.439 55.435 54.000 -0.006 0.000 0.826 249 D CB 0.166 41.089 40.800 0.205 0.000 0.978 249 D HN 0.131 nan 8.370 nan 0.000 0.456 250 Y N -0.831 119.484 120.300 0.025 0.000 2.581 250 Y HA 0.243 4.793 4.550 0.001 0.000 0.337 250 Y C -0.339 175.414 175.900 -0.245 0.000 1.108 250 Y CA -1.096 56.845 58.100 -0.265 0.000 1.033 250 Y CB 1.164 39.109 38.460 -0.857 0.000 1.318 250 Y HN -0.302 nan 8.280 nan 0.000 0.459 251 N N 2.652 121.376 118.700 0.040 0.000 2.466 251 N HA 0.156 4.897 4.740 0.001 0.000 0.263 251 N C -1.286 174.227 175.510 0.006 0.000 1.178 251 N CA 0.144 53.237 53.050 0.073 0.000 0.983 251 N CB -0.310 38.226 38.487 0.082 0.000 1.331 251 N HN 0.363 nan 8.380 nan 0.000 0.500 252 F N 1.315 121.362 119.950 0.163 0.000 2.467 252 F HA 0.172 4.699 4.527 0.000 0.000 0.362 252 F C 1.217 177.074 175.800 0.094 0.000 1.090 252 F CA -0.480 57.590 58.000 0.116 0.000 1.202 252 F CB 0.500 39.554 39.000 0.090 0.000 1.113 252 F HN 0.100 nan 8.300 nan 0.000 0.541 253 V N -0.244 119.807 119.914 0.229 0.000 3.167 253 V HA 0.823 4.943 4.120 0.001 0.000 0.310 253 V C -0.409 175.774 176.094 0.149 0.000 1.207 253 V CA -1.016 61.389 62.300 0.174 0.000 1.059 253 V CB 1.605 33.529 31.823 0.168 0.000 1.079 253 V HN 0.677 nan 8.190 nan 0.000 0.446 254 S N -0.005 115.759 115.700 0.106 0.000 2.654 254 S HA 0.545 5.016 4.470 0.001 0.000 0.283 254 S C 0.945 175.573 174.600 0.047 0.000 1.180 254 S CA -0.027 58.211 58.200 0.064 0.000 1.021 254 S CB 1.378 64.602 63.200 0.040 0.000 1.018 254 S HN 1.170 nan 8.310 nan 0.000 0.532 255 V N 1.144 121.057 119.914 -0.003 0.000 2.282 255 V HA -0.210 3.910 4.120 0.001 0.000 0.249 255 V C 1.928 177.962 176.094 -0.100 0.000 1.057 255 V CA 2.342 64.592 62.300 -0.084 0.000 1.032 255 V CB -0.933 30.862 31.823 -0.047 0.000 0.645 255 V HN 0.846 nan 8.190 nan 0.000 0.447 256 D N -0.784 119.587 120.400 -0.048 0.000 2.234 256 D HA -0.084 4.556 4.640 0.001 0.000 0.205 256 D C 2.155 178.435 176.300 -0.033 0.000 0.962 256 D CA 0.652 54.621 54.000 -0.052 0.000 0.855 256 D CB -0.145 40.636 40.800 -0.032 0.000 0.951 256 D HN 0.548 nan 8.370 nan 0.000 0.500 257 E N 0.034 120.234 120.200 0.000 0.000 2.033 257 E HA -0.196 4.154 4.350 0.001 0.000 0.199 257 E C 1.916 178.524 176.600 0.013 0.000 1.011 257 E CA 0.762 57.169 56.400 0.012 0.000 0.815 257 E CB -0.250 29.477 29.700 0.045 0.000 0.755 257 E HN 0.197 nan 8.360 nan 0.000 0.451 258 F N 1.831 121.717 119.950 -0.107 0.000 2.043 258 F HA -0.281 4.246 4.527 0.001 0.000 0.297 258 F C 2.401 178.062 175.800 -0.232 0.000 1.121 258 F CA 1.627 59.546 58.000 -0.136 0.000 1.199 258 F CB -0.009 38.733 39.000 -0.429 0.000 0.968 258 F HN -0.130 nan 8.300 nan 0.000 0.478 259 K N 0.124 120.441 120.400 -0.139 0.000 2.074 259 K HA -0.180 4.141 4.320 0.001 0.000 0.209 259 K C 2.273 178.794 176.600 -0.132 0.000 1.048 259 K CA 1.773 57.918 56.287 -0.236 0.000 0.926 259 K CB -1.118 31.246 32.500 -0.227 0.000 0.713 259 K HN 0.444 nan 8.250 nan 0.000 0.444 260 S N 0.471 116.121 115.700 -0.083 0.000 2.406 260 S HA -0.057 4.414 4.470 0.001 0.000 0.228 260 S C 2.137 176.701 174.600 -0.060 0.000 1.020 260 S CA 0.712 58.876 58.200 -0.061 0.000 0.965 260 S CB -0.199 62.971 63.200 -0.050 0.000 0.798 260 S HN 0.167 nan 8.310 nan 0.000 0.488 261 M N 0.790 120.350 119.600 -0.067 0.000 2.279 261 M HA 0.073 4.553 4.480 0.001 0.000 0.264 261 M C 1.929 178.230 176.300 0.002 0.000 1.062 261 M CA 1.325 56.555 55.300 -0.116 0.000 1.099 261 M CB -0.458 31.992 32.600 -0.249 0.000 1.394 261 M HN 0.367 nan 8.290 nan 0.000 0.426 262 I N 0.198 120.805 120.570 0.061 0.000 2.193 262 I HA -0.288 3.882 4.170 0.001 0.000 0.240 262 I C 2.145 178.283 176.117 0.034 0.000 1.084 262 I CA 1.297 62.624 61.300 0.045 0.000 1.365 262 I CB -0.361 37.456 38.000 -0.306 0.000 1.064 262 I HN 0.273 nan 8.210 nan 0.000 0.410 263 K N 1.094 121.486 120.400 -0.013 0.000 2.097 263 K HA -0.133 4.187 4.320 0.001 0.000 0.206 263 K C 1.279 177.888 176.600 0.014 0.000 1.049 263 K CA 1.767 58.059 56.287 0.007 0.000 0.933 263 K CB -0.614 31.880 32.500 -0.010 0.000 0.717 263 K HN 0.415 nan 8.250 nan 0.000 0.442 264 N N 1.369 120.065 118.700 -0.007 0.000 2.515 264 N HA 0.019 4.759 4.740 0.001 0.000 0.191 264 N C -0.667 174.837 175.510 -0.010 0.000 1.182 264 N CA -0.077 52.964 53.050 -0.016 0.000 0.879 264 N CB -0.051 38.411 38.487 -0.041 0.000 0.984 264 N HN 0.214 nan 8.380 nan 0.000 0.453 265 N N 0.470 119.184 118.700 0.022 0.000 2.780 265 N HA -0.181 4.559 4.740 0.001 0.000 0.248 265 N C -0.149 175.366 175.510 0.008 0.000 1.102 265 N CA 0.511 53.593 53.050 0.054 0.000 0.697 265 N CB -1.108 37.406 38.487 0.045 0.000 1.028 265 N HN 0.539 nan 8.380 nan 0.000 0.554 266 E N -0.773 119.377 120.200 -0.083 0.000 2.371 266 E HA 0.088 4.438 4.350 0.001 0.000 0.194 266 E C -0.113 176.292 176.600 -0.325 0.000 1.012 266 E CA 0.485 56.731 56.400 -0.257 0.000 0.860 266 E CB 0.234 29.664 29.700 -0.451 0.000 0.811 266 E HN 0.251 nan 8.360 nan 0.000 0.502 267 F N -0.087 119.864 119.950 0.002 0.000 2.404 267 F HA 0.217 4.744 4.527 0.001 0.000 0.345 267 F C 1.123 177.008 175.800 0.142 0.000 1.110 267 F CA -0.433 57.615 58.000 0.080 0.000 1.130 267 F CB 0.798 39.901 39.000 0.172 0.000 1.129 267 F HN -0.121 nan 8.300 nan 0.000 0.500 268 I N 0.994 121.745 120.570 0.303 0.000 2.233 268 I HA -0.146 4.024 4.170 0.001 0.000 0.243 268 I C 0.027 176.303 176.117 0.265 0.000 1.093 268 I CA 1.148 62.590 61.300 0.236 0.000 1.380 268 I CB -0.127 37.985 38.000 0.187 0.000 1.067 268 I HN 0.601 nan 8.210 nan 0.000 0.413 269 E N -0.061 120.343 120.200 0.341 0.000 2.372 269 E HA 0.364 4.715 4.350 0.001 0.000 0.279 269 E C -1.418 175.408 176.600 0.377 0.000 0.946 269 E CA -0.934 55.617 56.400 0.252 0.000 0.769 269 E CB 0.920 30.708 29.700 0.146 0.000 1.230 269 E HN 0.222 nan 8.360 nan 0.000 0.442 270 W N 0.886 122.247 121.300 0.102 0.000 3.167 270 W HA 0.887 5.547 4.660 -0.000 0.000 0.324 270 W C -1.645 174.882 176.519 0.013 0.000 1.230 270 W CA -0.978 56.404 57.345 0.062 0.000 1.184 270 W CB 0.785 30.198 29.460 -0.080 0.000 1.414 270 W HN 0.865 nan 8.180 nan 0.000 0.551 271 A N 1.310 124.216 122.820 0.144 0.000 2.552 271 A HA 0.705 5.025 4.320 0.001 0.000 0.288 271 A C -1.715 175.715 177.584 -0.257 0.000 1.193 271 A CA -0.907 50.980 52.037 -0.251 0.000 0.713 271 A CB 2.347 21.062 19.000 -0.475 0.000 1.305 271 A HN 0.636 nan 8.150 nan 0.000 0.424 272 Q N -0.126 119.341 119.800 -0.554 0.000 2.325 272 Q HA 0.646 4.986 4.340 0.001 0.000 0.270 272 Q C -2.173 173.467 176.000 -0.600 0.000 1.020 272 Q CA -0.164 55.337 55.803 -0.504 0.000 0.785 272 Q CB 1.167 29.646 28.738 -0.431 0.000 1.259 272 Q HN 0.509 nan 8.270 nan 0.000 0.452 273 F N 1.449 121.413 119.950 0.023 0.000 2.460 273 F HA 0.280 4.807 4.527 0.001 0.000 0.341 273 F C 0.421 176.240 175.800 0.033 0.000 1.130 273 F CA -0.976 57.046 58.000 0.036 0.000 0.962 273 F CB 2.022 41.042 39.000 0.035 0.000 1.171 273 F HN 0.628 nan 8.300 nan 0.000 0.436 274 S N 1.390 117.182 115.700 0.153 0.000 3.462 274 S HA -0.124 4.346 4.470 0.001 0.000 0.370 274 S C 1.268 175.879 174.600 0.018 0.000 1.028 274 S CA 1.013 59.256 58.200 0.071 0.000 1.119 274 S CB -1.655 61.596 63.200 0.084 0.000 0.906 274 S HN 1.804 nan 8.310 nan 0.000 0.471 275 G N -0.310 108.462 108.800 -0.047 0.000 2.213 275 G HA2 -0.234 3.726 3.960 0.001 0.000 0.226 275 G HA3 -0.234 3.726 3.960 0.001 0.000 0.226 275 G C -0.330 174.471 174.900 -0.166 0.000 0.992 275 G CA -0.025 45.014 45.100 -0.102 0.000 0.632 275 G HN 0.588 nan 8.290 nan 0.000 0.511 276 N N 0.100 118.721 118.700 -0.131 0.000 2.362 276 N HA 0.572 5.313 4.740 0.001 0.000 0.298 276 N C -0.801 174.515 175.510 -0.323 0.000 1.048 276 N CA -0.403 52.525 53.050 -0.203 0.000 0.858 276 N CB 1.051 39.447 38.487 -0.152 0.000 1.218 276 N HN 0.149 nan 8.380 nan 0.000 0.488 277 Y N 1.290 121.257 120.300 -0.555 0.000 2.346 277 Y HA 0.246 4.796 4.550 -0.000 0.000 0.330 277 Y C -0.211 175.204 175.900 -0.808 0.000 1.178 277 Y CA 0.250 57.880 58.100 -0.784 0.000 1.331 277 Y CB 0.496 37.938 38.460 -1.697 0.000 1.253 277 Y HN 0.376 nan 8.280 nan 0.000 0.529 278 Y N 0.189 120.466 120.300 -0.039 0.000 2.492 278 Y HA 0.728 5.278 4.550 0.000 0.000 0.346 278 Y C 0.324 176.518 175.900 0.489 0.000 0.997 278 Y CA -1.161 57.106 58.100 0.278 0.000 1.025 278 Y CB 2.557 41.231 38.460 0.357 0.000 1.263 278 Y HN 0.727 nan 8.280 nan 0.000 0.454 279 G N 0.122 109.372 108.800 0.750 0.000 2.576 279 G HA2 0.486 4.447 3.960 0.001 0.000 0.290 279 G HA3 0.486 4.447 3.960 0.001 0.000 0.290 279 G C -1.689 173.585 174.900 0.623 0.000 1.442 279 G CA -1.080 44.393 45.100 0.622 0.000 0.792 279 G HN 0.698 nan 8.290 nan 0.000 0.491 280 S N -0.281 115.742 115.700 0.538 0.000 2.498 280 S HA 0.652 5.123 4.470 0.001 0.000 0.324 280 S C 0.395 175.170 174.600 0.292 0.000 1.071 280 S CA 0.068 58.488 58.200 0.367 0.000 1.113 280 S CB 0.841 64.195 63.200 0.256 0.000 0.976 280 S HN 1.311 nan 8.310 nan 0.000 0.462 281 T N 0.212 114.810 114.554 0.074 0.000 2.849 281 T HA 0.352 4.702 4.350 0.001 0.000 0.284 281 T C 1.364 176.037 174.700 -0.045 0.000 1.004 281 T CA -0.756 61.242 62.100 -0.171 0.000 1.021 281 T CB 0.736 69.316 68.868 -0.481 0.000 1.013 281 T HN 0.362 nan 8.240 nan 0.000 0.527 282 V N 1.256 121.132 119.914 -0.063 0.000 2.667 282 V HA -0.027 4.094 4.120 0.001 0.000 0.252 282 V C 2.948 179.029 176.094 -0.023 0.000 1.065 282 V CA 1.798 64.089 62.300 -0.015 0.000 1.083 282 V CB -1.550 30.266 31.823 -0.012 0.000 0.692 282 V HN 1.071 nan 8.190 nan 0.000 0.468 283 A N 0.979 123.762 122.820 -0.061 0.000 1.930 283 A HA -0.179 4.141 4.320 0.001 0.000 0.217 283 A C 2.498 180.071 177.584 -0.018 0.000 1.175 283 A CA 2.066 54.075 52.037 -0.048 0.000 0.627 283 A CB -0.611 18.340 19.000 -0.082 0.000 0.815 283 A HN 0.670 nan 8.150 nan 0.000 0.443 284 S N -1.022 114.671 115.700 -0.010 0.000 2.489 284 S HA 0.005 4.476 4.470 0.001 0.000 0.228 284 S C 1.572 176.201 174.600 0.048 0.000 0.995 284 S CA 1.053 59.268 58.200 0.025 0.000 0.934 284 S CB -0.229 62.997 63.200 0.043 0.000 0.771 284 S HN 0.185 nan 8.310 nan 0.000 0.522 285 V N 1.751 121.692 119.914 0.046 0.000 2.649 285 V HA 0.047 4.167 4.120 0.001 0.000 0.248 285 V C 2.365 178.487 176.094 0.046 0.000 1.054 285 V CA 1.180 63.517 62.300 0.061 0.000 1.073 285 V CB -0.280 31.582 31.823 0.065 0.000 0.699 285 V HN 0.411 nan 8.190 nan 0.000 0.463 286 K N 0.074 120.491 120.400 0.028 0.000 2.296 286 K HA -0.074 4.247 4.320 0.001 0.000 0.200 286 K C 2.048 178.661 176.600 0.021 0.000 1.048 286 K CA 0.494 56.793 56.287 0.021 0.000 0.966 286 K CB -0.289 32.217 32.500 0.010 0.000 0.754 286 K HN 0.457 nan 8.250 nan 0.000 0.466 287 Q N 1.874 121.687 119.800 0.023 0.000 2.135 287 Q HA -0.139 4.201 4.340 0.001 0.000 0.204 287 Q C 1.858 177.877 176.000 0.031 0.000 0.981 287 Q CA 1.757 57.574 55.803 0.024 0.000 0.856 287 Q CB -0.214 28.539 28.738 0.025 0.000 0.902 287 Q HN 0.110 nan 8.270 nan 0.000 0.425 288 V N 1.076 121.015 119.914 0.042 0.000 2.261 288 V HA -0.221 3.900 4.120 0.001 0.000 0.246 288 V C 2.557 178.676 176.094 0.042 0.000 1.047 288 V CA 2.064 64.394 62.300 0.049 0.000 1.015 288 V CB -1.212 30.652 31.823 0.069 0.000 0.642 288 V HN 0.265 nan 8.190 nan 0.000 0.446 289 S N 1.172 116.896 115.700 0.040 0.000 2.382 289 S HA -0.233 4.238 4.470 0.001 0.000 0.228 289 S C 1.908 176.521 174.600 0.021 0.000 1.027 289 S CA 1.919 60.138 58.200 0.032 0.000 0.991 289 S CB -0.454 62.762 63.200 0.027 0.000 0.823 289 S HN 0.864 nan 8.310 nan 0.000 0.469 290 K N 1.438 121.849 120.400 0.018 0.000 2.283 290 K HA 0.120 4.441 4.320 0.001 0.000 0.202 290 K C 1.428 178.035 176.600 0.012 0.000 1.048 290 K CA 1.399 57.694 56.287 0.012 0.000 0.948 290 K CB -0.279 32.227 32.500 0.010 0.000 0.742 290 K HN 0.079 nan 8.250 nan 0.000 0.458 291 S N 0.153 115.862 115.700 0.016 0.000 2.631 291 S HA 0.186 4.656 4.470 0.001 0.000 0.217 291 S C 1.173 175.778 174.600 0.009 0.000 0.958 291 S CA 0.270 58.478 58.200 0.014 0.000 0.920 291 S CB 0.304 63.516 63.200 0.019 0.000 0.776 291 S HN 0.740 nan 8.310 nan 0.000 0.517 292 G N 1.662 110.466 108.800 0.007 0.000 2.241 292 G HA2 -0.241 3.719 3.960 0.001 0.000 0.244 292 G HA3 -0.241 3.719 3.960 0.001 0.000 0.244 292 G C 0.137 175.034 174.900 -0.006 0.000 0.998 292 G CA 0.012 45.111 45.100 -0.002 0.000 0.621 292 G HN 0.484 nan 8.290 nan 0.000 0.519 293 K N 0.410 120.814 120.400 0.008 0.000 2.240 293 K HA 0.682 5.003 4.320 0.001 0.000 0.237 293 K C -0.308 176.332 176.600 0.067 0.000 1.027 293 K CA -0.362 55.932 56.287 0.011 0.000 0.937 293 K CB 0.670 33.179 32.500 0.015 0.000 1.171 293 K HN 0.095 nan 8.250 nan 0.000 0.479 294 T N 0.158 114.809 114.554 0.161 0.000 2.925 294 T HA 0.185 4.535 4.350 0.001 0.000 0.285 294 T C -0.595 174.236 174.700 0.218 0.000 1.021 294 T CA -0.559 61.682 62.100 0.234 0.000 1.042 294 T CB 1.298 70.403 68.868 0.396 0.000 1.037 294 T HN 0.562 nan 8.240 nan 0.000 0.481 295 C N 4.009 123.379 119.300 0.118 0.000 2.295 295 C HA 0.610 5.070 4.460 0.001 0.000 0.331 295 C C -0.502 174.526 174.990 0.063 0.000 1.280 295 C CA -0.892 58.186 59.018 0.100 0.000 1.746 295 C CB -1.249 26.547 27.740 0.092 0.000 2.328 295 C HN 0.647 nan 8.230 nan 0.000 0.521 296 I N 7.579 128.212 120.570 0.105 0.000 2.328 296 I HA 0.332 4.502 4.170 0.001 0.000 0.287 296 I C -0.436 175.890 176.117 0.347 0.000 1.012 296 I CA -0.446 60.938 61.300 0.141 0.000 1.195 296 I CB 0.960 39.041 38.000 0.136 0.000 1.350 296 I HN 0.482 nan 8.210 nan 0.000 0.464 297 L N 5.975 127.311 121.223 0.188 0.000 2.283 297 L HA 0.324 4.664 4.340 0.001 0.000 0.281 297 L C 0.424 177.368 176.870 0.123 0.000 1.033 297 L CA -0.085 54.855 54.840 0.166 0.000 0.848 297 L CB 0.534 42.664 42.059 0.119 0.000 1.226 297 L HN 0.331 nan 8.230 nan 0.000 0.429 298 D N 4.975 125.438 120.400 0.105 0.000 2.517 298 D HA 0.234 4.874 4.640 0.001 0.000 0.220 298 D C -0.210 176.114 176.300 0.040 0.000 1.158 298 D CA -0.002 54.033 54.000 0.058 0.000 0.992 298 D CB 0.186 41.000 40.800 0.023 0.000 1.058 298 D HN 0.422 nan 8.370 nan 0.000 0.516 299 I N -1.021 119.598 120.570 0.081 0.000 3.023 299 I HA 0.581 4.751 4.170 0.001 0.000 0.312 299 I C 0.017 176.198 176.117 0.106 0.000 1.056 299 I CA -1.072 60.281 61.300 0.090 0.000 1.033 299 I CB 1.788 39.859 38.000 0.118 0.000 1.233 299 I HN -0.101 nan 8.210 nan 0.000 0.462 300 D N 2.198 122.653 120.400 0.091 0.000 2.511 300 D HA 0.206 4.846 4.640 0.001 0.000 0.276 300 D C 1.114 177.484 176.300 0.116 0.000 1.220 300 D CA -0.734 53.325 54.000 0.099 0.000 1.077 300 D CB 0.707 41.542 40.800 0.059 0.000 1.126 300 D HN 0.765 nan 8.370 nan 0.000 0.583 301 M N -0.842 118.816 119.600 0.097 0.000 2.082 301 M HA -0.296 4.184 4.480 0.001 0.000 0.258 301 M C 2.156 178.420 176.300 -0.060 0.000 1.069 301 M CA 2.002 57.320 55.300 0.030 0.000 1.102 301 M CB -0.246 32.315 32.600 -0.066 0.000 1.336 301 M HN 0.625 nan 8.290 nan 0.000 0.404 302 Q N -0.613 119.151 119.800 -0.060 0.000 2.135 302 Q HA -0.159 4.181 4.340 0.001 0.000 0.204 302 Q C 1.809 177.806 176.000 -0.006 0.000 0.981 302 Q CA 1.875 57.638 55.803 -0.067 0.000 0.856 302 Q CB -0.453 28.248 28.738 -0.061 0.000 0.902 302 Q HN 0.682 nan 8.270 nan 0.000 0.425 303 G N 0.111 108.937 108.800 0.043 0.000 2.422 303 G HA2 -0.201 3.759 3.960 0.001 0.000 0.218 303 G HA3 -0.201 3.759 3.960 0.001 0.000 0.218 303 G C 1.408 176.398 174.900 0.149 0.000 1.146 303 G CA 0.930 46.085 45.100 0.092 0.000 0.769 303 G HN 0.296 nan 8.290 nan 0.000 0.547 304 V N 0.598 120.620 119.914 0.180 0.000 2.343 304 V HA -0.148 3.973 4.120 0.001 0.000 0.247 304 V C 2.774 178.974 176.094 0.177 0.000 1.051 304 V CA 2.283 64.753 62.300 0.284 0.000 1.036 304 V CB -0.391 31.634 31.823 0.336 0.000 0.654 304 V HN 0.300 nan 8.190 nan 0.000 0.451 305 K N -0.008 120.428 120.400 0.059 0.000 2.097 305 K HA -0.083 4.238 4.320 0.001 0.000 0.205 305 K C 2.449 179.078 176.600 0.049 0.000 1.050 305 K CA 1.455 57.746 56.287 0.007 0.000 0.938 305 K CB -0.388 32.059 32.500 -0.088 0.000 0.718 305 K HN 0.274 nan 8.250 nan 0.000 0.442 306 S N 0.153 115.892 115.700 0.066 0.000 2.383 306 S HA -0.085 4.386 4.470 0.001 0.000 0.227 306 S C 1.891 176.567 174.600 0.127 0.000 1.026 306 S CA 0.989 59.239 58.200 0.084 0.000 0.981 306 S CB -0.055 63.193 63.200 0.079 0.000 0.818 306 S HN 0.039 nan 8.310 nan 0.000 0.472 307 V N 1.640 121.661 119.914 0.178 0.000 2.488 307 V HA -0.039 4.081 4.120 0.001 0.000 0.246 307 V C 1.977 178.220 176.094 0.249 0.000 1.046 307 V CA 1.221 63.652 62.300 0.219 0.000 1.053 307 V CB -0.434 31.553 31.823 0.273 0.000 0.679 307 V HN 0.401 nan 8.190 nan 0.000 0.458 308 K N 0.605 121.151 120.400 0.244 0.000 2.442 308 K HA -0.020 4.301 4.320 0.001 0.000 0.198 308 K C 1.887 178.549 176.600 0.105 0.000 1.044 308 K CA 1.157 57.545 56.287 0.168 0.000 0.948 308 K CB -0.161 32.331 32.500 -0.013 0.000 0.762 308 K HN 0.502 nan 8.250 nan 0.000 0.472 309 A N 0.699 123.577 122.820 0.097 0.000 2.169 309 A HA 0.135 4.455 4.320 0.001 0.000 0.210 309 A C 0.961 178.591 177.584 0.078 0.000 1.168 309 A CA 0.028 52.108 52.037 0.072 0.000 0.813 309 A CB 0.175 19.212 19.000 0.062 0.000 0.861 309 A HN 0.112 nan 8.150 nan 0.000 0.481 310 I N 1.624 122.251 120.570 0.096 0.000 2.318 310 I HA 0.183 4.353 4.170 0.001 0.000 0.285 310 I C -1.584 174.583 176.117 0.082 0.000 1.127 310 I CA -1.619 59.731 61.300 0.084 0.000 1.243 310 I CB 1.238 39.293 38.000 0.091 0.000 1.498 310 I HN 0.073 nan 8.210 nan 0.000 0.535 311 P HA -0.228 nan 4.420 nan 0.000 0.219 311 P C 1.172 178.505 177.300 0.055 0.000 1.146 311 P CA 1.326 64.466 63.100 0.067 0.000 0.808 311 P CB 0.071 31.802 31.700 0.051 0.000 0.779 312 E N 0.139 120.365 120.200 0.044 0.000 2.333 312 E HA -0.138 4.212 4.350 0.001 0.000 0.198 312 E C 2.031 178.650 176.600 0.033 0.000 1.007 312 E CA 0.653 57.072 56.400 0.032 0.000 0.845 312 E CB -1.042 28.671 29.700 0.022 0.000 0.766 312 E HN 0.288 nan 8.360 nan 0.000 0.507 313 L N 1.085 122.336 121.223 0.046 0.000 2.044 313 L HA -0.123 4.217 4.340 0.001 0.000 0.205 313 L C 0.642 177.530 176.870 0.030 0.000 1.075 313 L CA 0.865 55.730 54.840 0.041 0.000 0.747 313 L CB -0.510 41.585 42.059 0.060 0.000 0.903 313 L HN 0.169 nan 8.230 nan 0.000 0.435 314 N N -0.178 118.551 118.700 0.049 0.000 2.614 314 N HA -0.183 4.558 4.740 0.001 0.000 0.276 314 N C -0.596 174.912 175.510 -0.004 0.000 1.119 314 N CA 0.662 53.738 53.050 0.043 0.000 0.742 314 N CB -0.410 38.095 38.487 0.030 0.000 0.900 314 N HN 0.389 nan 8.380 nan 0.000 0.549 315 A N 2.593 125.382 122.820 -0.053 0.000 2.282 315 A HA 0.872 5.192 4.320 0.001 0.000 0.324 315 A C 0.145 177.523 177.584 -0.343 0.000 1.119 315 A CA -0.590 51.307 52.037 -0.233 0.000 0.880 315 A CB 1.033 19.804 19.000 -0.382 0.000 1.294 315 A HN 0.525 nan 8.150 nan 0.000 0.493 316 R N -0.958 119.306 120.500 -0.392 0.000 2.664 316 R HA 0.588 4.928 4.340 0.001 0.000 0.286 316 R C -1.924 174.185 176.300 -0.317 0.000 0.967 316 R CA -0.205 55.783 56.100 -0.186 0.000 0.933 316 R CB 1.437 31.738 30.300 0.002 0.000 1.146 316 R HN 0.536 nan 8.270 nan 0.000 0.468 317 F N 2.535 122.651 119.950 0.277 0.000 2.445 317 F HA 0.361 4.888 4.527 0.000 0.000 0.348 317 F C -0.474 175.368 175.800 0.071 0.000 1.125 317 F CA -0.796 57.334 58.000 0.216 0.000 0.983 317 F CB 1.341 40.488 39.000 0.245 0.000 1.198 317 F HN 0.165 nan 8.300 nan 0.000 0.436 318 L N 4.727 125.961 121.223 0.018 0.000 2.325 318 L HA 0.690 5.030 4.340 0.001 0.000 0.278 318 L C -1.641 175.110 176.870 -0.198 0.000 1.023 318 L CA -0.641 54.004 54.840 -0.326 0.000 0.811 318 L CB 1.462 43.184 42.059 -0.561 0.000 1.249 318 L HN 0.482 nan 8.230 nan 0.000 0.431 319 F N 5.746 125.405 119.950 -0.486 0.000 2.557 319 F HA 0.619 5.146 4.527 0.000 0.000 0.316 319 F C -1.286 174.336 175.800 -0.297 0.000 1.141 319 F CA -0.853 56.838 58.000 -0.515 0.000 0.922 319 F CB 1.292 39.669 39.000 -1.037 0.000 1.194 319 F HN 0.182 nan 8.300 nan 0.000 0.443 320 I N 5.837 125.862 120.570 -0.910 0.000 2.330 320 I HA 0.520 4.690 4.170 0.001 0.000 0.289 320 I C 0.070 175.680 176.117 -0.844 0.000 1.001 320 I CA -0.567 60.334 61.300 -0.664 0.000 1.193 320 I CB 0.705 38.471 38.000 -0.390 0.000 1.345 320 I HN 0.725 nan 8.210 nan 0.000 0.461 321 A N 9.379 131.902 122.820 -0.496 0.000 2.312 321 A HA 0.893 5.213 4.320 0.001 0.000 0.328 321 A C -2.535 174.966 177.584 -0.138 0.000 1.158 321 A CA -1.441 50.438 52.037 -0.265 0.000 0.821 321 A CB 0.888 19.872 19.000 -0.027 0.000 1.170 321 A HN 0.432 nan 8.150 nan 0.000 0.490 322 P HA 0.329 nan 4.420 nan 0.000 0.276 322 P C -2.162 175.126 177.300 -0.019 0.000 1.252 322 P CA -1.505 61.567 63.100 -0.046 0.000 0.802 322 P CB 0.180 31.863 31.700 -0.029 0.000 1.035 323 P HA -0.126 nan 4.420 nan 0.000 0.214 323 P C 0.525 177.830 177.300 0.008 0.000 1.163 323 P CA 1.782 64.881 63.100 -0.002 0.000 0.883 323 P CB -0.045 31.653 31.700 -0.003 0.000 0.788 324 S N -2.877 112.828 115.700 0.007 0.000 2.851 324 S HA 0.318 4.788 4.470 0.001 0.000 0.317 324 S C 0.962 175.571 174.600 0.016 0.000 1.144 324 S CA -0.471 57.737 58.200 0.014 0.000 0.862 324 S CB 0.921 64.128 63.200 0.011 0.000 1.259 324 S HN -0.140 nan 8.310 nan 0.000 0.564 325 V N 0.502 120.427 119.914 0.019 0.000 3.129 325 V HA 0.038 4.158 4.120 0.001 0.000 0.259 325 V C 2.498 178.599 176.094 0.012 0.000 1.116 325 V CA 1.585 63.897 62.300 0.020 0.000 1.127 325 V CB -1.322 30.515 31.823 0.024 0.000 0.742 325 V HN 0.973 nan 8.190 nan 0.000 0.474 326 E N 1.230 121.436 120.200 0.009 0.000 2.046 326 E HA -0.275 4.075 4.350 0.001 0.000 0.190 326 E C 1.746 178.348 176.600 0.002 0.000 0.982 326 E CA 1.677 58.080 56.400 0.006 0.000 0.800 326 E CB -0.100 29.604 29.700 0.005 0.000 0.756 326 E HN 0.557 nan 8.360 nan 0.000 0.449 327 D N 0.445 120.846 120.400 0.001 0.000 2.123 327 D HA -0.162 4.478 4.640 0.001 0.000 0.196 327 D C 1.950 178.246 176.300 -0.005 0.000 0.992 327 D CA 0.614 54.613 54.000 -0.003 0.000 0.833 327 D CB -0.214 40.583 40.800 -0.005 0.000 0.954 327 D HN 0.135 nan 8.370 nan 0.000 0.455 328 L N 1.365 122.586 121.223 -0.004 0.000 1.978 328 L HA -0.237 4.103 4.340 0.001 0.000 0.218 328 L C 2.085 178.952 176.870 -0.004 0.000 1.075 328 L CA 1.923 56.760 54.840 -0.005 0.000 0.767 328 L CB -0.820 41.239 42.059 0.001 0.000 0.890 328 L HN -0.034 nan 8.230 nan 0.000 0.434 329 K N 0.271 120.671 120.400 0.000 0.000 2.000 329 K HA -0.299 4.022 4.320 0.001 0.000 0.218 329 K C 2.053 178.652 176.600 -0.002 0.000 1.053 329 K CA 2.664 58.952 56.287 0.000 0.000 0.946 329 K CB -0.217 32.285 32.500 0.002 0.000 0.723 329 K HN 0.591 nan 8.250 nan 0.000 0.446 330 K N 0.286 120.684 120.400 -0.003 0.000 2.097 330 K HA -0.132 4.189 4.320 0.001 0.000 0.206 330 K C 2.150 178.747 176.600 -0.006 0.000 1.049 330 K CA 1.529 57.814 56.287 -0.004 0.000 0.933 330 K CB -0.273 32.225 32.500 -0.003 0.000 0.717 330 K HN 0.176 nan 8.250 nan 0.000 0.442 331 R N 0.610 121.105 120.500 -0.008 0.000 2.119 331 R HA 0.118 4.458 4.340 0.001 0.000 0.222 331 R C 2.201 178.494 176.300 -0.010 0.000 1.088 331 R CA 0.827 56.921 56.100 -0.010 0.000 0.984 331 R CB -0.423 29.868 30.300 -0.014 0.000 0.884 331 R HN 0.142 nan 8.270 nan 0.000 0.447 332 L N 0.631 121.849 121.223 -0.009 0.000 2.362 332 L HA -0.104 4.236 4.340 0.001 0.000 0.219 332 L C 1.974 178.840 176.870 -0.007 0.000 1.134 332 L CA 1.151 55.986 54.840 -0.008 0.000 0.807 332 L CB -0.063 41.993 42.059 -0.006 0.000 0.927 332 L HN 0.200 nan 8.230 nan 0.000 0.447 333 E N -0.690 119.506 120.200 -0.006 0.000 2.166 333 E HA -0.038 4.312 4.350 0.001 0.000 0.192 333 E C 2.230 178.826 176.600 -0.006 0.000 0.967 333 E CA 0.612 57.008 56.400 -0.005 0.000 0.840 333 E CB -0.049 29.648 29.700 -0.004 0.000 0.795 333 E HN 0.408 nan 8.360 nan 0.000 0.470 334 G N 1.904 110.700 108.800 -0.007 0.000 2.469 334 G HA2 -0.336 3.625 3.960 0.001 0.000 0.220 334 G HA3 -0.336 3.625 3.960 0.001 0.000 0.220 334 G C 1.563 176.459 174.900 -0.008 0.000 1.136 334 G CA 1.209 46.305 45.100 -0.007 0.000 0.759 334 G HN 0.255 nan 8.290 nan 0.000 0.562 335 R N -0.246 120.249 120.500 -0.009 0.000 2.236 335 R HA 0.266 4.607 4.340 0.001 0.000 0.208 335 R C 2.117 178.412 176.300 -0.008 0.000 1.036 335 R CA 1.057 57.151 56.100 -0.009 0.000 1.001 335 R CB -0.612 29.682 30.300 -0.010 0.000 0.896 335 R HN 0.405 nan 8.270 nan 0.000 0.464 336 G N 0.404 109.199 108.800 -0.007 0.000 2.300 336 G HA2 -0.343 3.617 3.960 0.001 0.000 0.267 336 G HA3 -0.343 3.617 3.960 0.001 0.000 0.267 336 G C 0.513 175.409 174.900 -0.007 0.000 0.980 336 G CA 1.320 46.416 45.100 -0.006 0.000 0.635 336 G HN 0.443 nan 8.290 nan 0.000 0.552 337 T N 1.047 115.596 114.554 -0.008 0.000 4.313 337 T HA 0.512 4.863 4.350 0.001 0.000 0.272 337 T C 0.346 175.041 174.700 -0.008 0.000 1.298 337 T CA 1.017 63.112 62.100 -0.008 0.000 1.124 337 T CB 0.364 69.227 68.868 -0.010 0.000 1.352 337 T HN 0.585 nan 8.240 nan 0.000 1.013 338 E N 0.276 120.472 120.200 -0.007 0.000 2.417 338 E HA 0.764 5.114 4.350 0.001 0.000 0.200 338 E C -0.171 176.425 176.600 -0.006 0.000 0.791 338 E CA -0.555 55.841 56.400 -0.007 0.000 0.911 338 E CB 1.740 31.437 29.700 -0.006 0.000 1.936 338 E HN 0.192 nan 8.360 nan 0.000 0.395 339 T N -1.746 112.805 114.554 -0.005 0.000 2.661 339 T HA 0.185 4.535 4.350 0.001 0.000 0.305 339 T C -0.291 174.407 174.700 -0.003 0.000 1.441 339 T CA 0.260 62.358 62.100 -0.004 0.000 0.999 339 T CB 0.467 69.333 68.868 -0.005 0.000 1.650 339 T HN 0.511 nan 8.240 nan 0.000 0.489 340 E N 0.598 120.796 120.200 -0.003 0.000 2.047 340 E HA -0.043 4.307 4.350 0.001 0.000 0.191 340 E C 1.496 178.095 176.600 -0.002 0.000 0.987 340 E CA 1.369 57.768 56.400 -0.002 0.000 0.799 340 E CB -0.064 29.635 29.700 -0.002 0.000 0.752 340 E HN 0.627 nan 8.360 nan 0.000 0.449 341 E N 0.508 120.707 120.200 -0.003 0.000 2.158 341 E HA -0.003 4.347 4.350 0.001 0.000 0.191 341 E C 2.036 178.634 176.600 -0.003 0.000 0.982 341 E CA 0.713 57.111 56.400 -0.003 0.000 0.823 341 E CB 0.135 29.833 29.700 -0.003 0.000 0.766 341 E HN 0.115 nan 8.360 nan 0.000 0.468 342 S N 0.187 115.885 115.700 -0.003 0.000 2.387 342 S HA -0.008 4.462 4.470 0.001 0.000 0.226 342 S C 1.835 176.434 174.600 -0.002 0.000 1.026 342 S CA 0.452 58.650 58.200 -0.003 0.000 0.972 342 S CB -0.014 63.183 63.200 -0.005 0.000 0.814 342 S HN 0.242 nan 8.310 nan 0.000 0.477 343 I N 1.447 122.016 120.570 -0.002 0.000 2.439 343 I HA -0.157 4.013 4.170 0.001 0.000 0.251 343 I C 2.035 178.152 176.117 0.001 0.000 1.139 343 I CA 0.963 62.262 61.300 -0.001 0.000 1.438 343 I CB -0.281 37.718 38.000 -0.002 0.000 1.085 343 I HN 0.403 nan 8.210 nan 0.000 0.427 344 N N 0.487 119.188 118.700 0.001 0.000 2.135 344 N HA -0.184 4.557 4.740 0.001 0.000 0.186 344 N C 1.655 177.167 175.510 0.003 0.000 1.027 344 N CA 0.950 54.001 53.050 0.002 0.000 0.849 344 N CB 0.117 38.604 38.487 0.001 0.000 1.002 344 N HN 0.205 nan 8.380 nan 0.000 0.425 345 K N 1.048 121.448 120.400 0.001 0.000 2.209 345 K HA -0.059 4.261 4.320 0.001 0.000 0.204 345 K C 2.017 178.620 176.600 0.005 0.000 1.048 345 K CA 0.939 57.227 56.287 0.002 0.000 0.940 345 K CB 0.108 32.607 32.500 -0.001 0.000 0.729 345 K HN 0.158 nan 8.250 nan 0.000 0.451 346 R N 0.285 120.789 120.500 0.006 0.000 2.075 346 R HA -0.035 4.305 4.340 0.001 0.000 0.232 346 R C 2.122 178.431 176.300 0.016 0.000 1.126 346 R CA 1.139 57.245 56.100 0.010 0.000 0.963 346 R CB -0.383 29.921 30.300 0.006 0.000 0.858 346 R HN 0.147 nan 8.270 nan 0.000 0.435 347 L N 0.753 121.984 121.223 0.013 0.000 2.265 347 L HA -0.113 4.227 4.340 0.001 0.000 0.215 347 L C 2.161 179.044 176.870 0.021 0.000 1.117 347 L CA 1.047 55.897 54.840 0.017 0.000 0.782 347 L CB -0.440 41.626 42.059 0.012 0.000 0.914 347 L HN 0.187 nan 8.230 nan 0.000 0.441 348 S N 0.266 115.976 115.700 0.016 0.000 2.404 348 S HA 0.063 4.534 4.470 0.001 0.000 0.223 348 S C 2.174 176.786 174.600 0.021 0.000 1.040 348 S CA 0.550 58.760 58.200 0.015 0.000 0.957 348 S CB -0.253 62.952 63.200 0.008 0.000 0.826 348 S HN 0.371 nan 8.310 nan 0.000 0.491 349 A N 1.472 124.306 122.820 0.022 0.000 2.119 349 A HA 0.469 4.790 4.320 0.001 0.000 0.217 349 A C 2.171 179.789 177.584 0.056 0.000 1.153 349 A CA 1.157 53.211 52.037 0.029 0.000 0.692 349 A CB -0.800 18.214 19.000 0.024 0.000 0.799 349 A HN 0.561 nan 8.150 nan 0.000 0.458 350 A N -1.403 121.453 122.820 0.060 0.000 1.850 350 A HA -0.054 4.266 4.320 0.001 0.000 0.212 350 A C 2.111 179.750 177.584 0.093 0.000 1.208 350 A CA 1.308 53.397 52.037 0.086 0.000 0.609 350 A CB -0.464 18.573 19.000 0.061 0.000 0.860 350 A HN 0.340 nan 8.150 nan 0.000 0.448 351 Q N -0.075 119.762 119.800 0.061 0.000 2.170 351 Q HA -0.113 4.228 4.340 0.001 0.000 0.203 351 Q C 2.272 178.303 176.000 0.053 0.000 0.976 351 Q CA 1.505 57.340 55.803 0.053 0.000 0.858 351 Q CB -0.641 28.118 28.738 0.034 0.000 0.907 351 Q HN 0.610 nan 8.270 nan 0.000 0.433 352 A N 1.124 123.973 122.820 0.047 0.000 1.828 352 A HA -0.218 4.102 4.320 0.001 0.000 0.215 352 A C 1.958 179.581 177.584 0.065 0.000 1.203 352 A CA 1.684 53.743 52.037 0.037 0.000 0.614 352 A CB -0.688 18.321 19.000 0.016 0.000 0.844 352 A HN 0.446 nan 8.150 nan 0.000 0.445 353 E N -0.125 120.133 120.200 0.095 0.000 2.097 353 E HA -0.217 4.133 4.350 0.001 0.000 0.196 353 E C 2.003 178.641 176.600 0.064 0.000 1.000 353 E CA 1.391 57.874 56.400 0.139 0.000 0.804 353 E CB -0.434 29.427 29.700 0.268 0.000 0.740 353 E HN 0.638 nan 8.360 nan 0.000 0.454 354 L N 0.473 121.767 121.223 0.119 0.000 2.093 354 L HA -0.154 4.186 4.340 0.001 0.000 0.208 354 L C 2.661 179.537 176.870 0.009 0.000 1.085 354 L CA 0.854 55.744 54.840 0.083 0.000 0.755 354 L CB -0.574 41.561 42.059 0.127 0.000 0.904 354 L HN 0.126 nan 8.230 nan 0.000 0.435 355 A N -0.398 122.442 122.820 0.033 0.000 1.883 355 A HA -0.300 4.021 4.320 0.001 0.000 0.217 355 A C 2.226 179.820 177.584 0.017 0.000 1.186 355 A CA 1.793 53.843 52.037 0.022 0.000 0.624 355 A CB -0.919 18.100 19.000 0.032 0.000 0.822 355 A HN 0.453 nan 8.150 nan 0.000 0.444 356 Y N 0.552 120.777 120.300 -0.125 0.000 2.145 356 Y HA -0.038 4.512 4.550 0.001 0.000 0.286 356 Y C 2.616 178.364 175.900 -0.253 0.000 1.145 356 Y CA 1.029 59.023 58.100 -0.178 0.000 1.148 356 Y CB -0.684 37.674 38.460 -0.171 0.000 0.981 356 Y HN 0.288 nan 8.280 nan 0.000 0.507 357 A N -0.389 122.205 122.820 -0.376 0.000 2.121 357 A HA -0.127 4.193 4.320 0.001 0.000 0.218 357 A C 2.060 179.490 177.584 -0.256 0.000 1.154 357 A CA 1.469 53.220 52.037 -0.477 0.000 0.679 357 A CB -0.640 17.823 19.000 -0.896 0.000 0.795 357 A HN 0.617 nan 8.150 nan 0.000 0.458 358 E N -0.778 119.316 120.200 -0.178 0.000 2.216 358 E HA -0.105 4.245 4.350 0.001 0.000 0.192 358 E C 2.074 178.596 176.600 -0.131 0.000 0.988 358 E CA 1.161 57.499 56.400 -0.103 0.000 0.834 358 E CB -0.057 29.612 29.700 -0.052 0.000 0.772 358 E HN 0.781 nan 8.360 nan 0.000 0.479 359 T N -2.262 112.173 114.554 -0.200 0.000 3.007 359 T HA -0.001 4.349 4.350 0.001 0.000 0.270 359 T C 1.358 175.918 174.700 -0.234 0.000 1.107 359 T CA 0.765 62.742 62.100 -0.204 0.000 1.118 359 T CB -0.060 68.668 68.868 -0.234 0.000 0.889 359 T HN 0.225 nan 8.240 nan 0.000 0.506 360 G N 0.583 109.218 108.800 -0.275 0.000 2.291 360 G HA2 -0.008 3.953 3.960 0.001 0.000 0.271 360 G HA3 -0.008 3.953 3.960 0.001 0.000 0.271 360 G C 0.653 175.333 174.900 -0.366 0.000 1.099 360 G CA -0.038 44.921 45.100 -0.235 0.000 0.919 360 G HN 1.118 nan 8.290 nan 0.000 0.496 361 A N -0.167 122.235 122.820 -0.696 0.000 2.208 361 A HA 0.372 4.692 4.320 0.001 0.000 0.209 361 A C 0.981 178.065 177.584 -0.833 0.000 1.161 361 A CA 0.856 52.345 52.037 -0.914 0.000 0.782 361 A CB -0.082 17.993 19.000 -1.541 0.000 0.816 361 A HN 0.715 nan 8.150 nan 0.000 0.477 362 H N -0.619 118.303 119.070 -0.246 0.000 2.622 362 H HA 0.206 4.762 4.556 0.000 0.000 0.363 362 H C -0.466 174.878 175.328 0.026 0.000 1.151 362 H CA -0.767 55.250 56.048 -0.050 0.000 1.184 362 H CB 1.288 31.043 29.762 -0.013 0.000 1.643 362 H HN 0.183 nan 8.280 nan 0.000 0.531 363 D N 0.726 121.293 120.400 0.278 0.000 2.309 363 D HA -0.077 4.564 4.640 0.001 0.000 0.212 363 D C 0.551 176.979 176.300 0.215 0.000 0.968 363 D CA 1.308 55.469 54.000 0.268 0.000 0.882 363 D CB 0.549 41.605 40.800 0.427 0.000 0.918 363 D HN 0.281 nan 8.370 nan 0.000 0.503 364 K N -0.510 119.945 120.400 0.092 0.000 2.578 364 K HA 0.378 4.699 4.320 0.001 0.000 0.269 364 K C -2.145 174.414 176.600 -0.069 0.000 0.941 364 K CA -0.601 55.660 56.287 -0.042 0.000 0.847 364 K CB 1.970 34.301 32.500 -0.281 0.000 1.397 364 K HN -0.262 nan 8.250 nan 0.000 0.422 365 V N 5.081 124.981 119.914 -0.023 0.000 2.482 365 V HA 0.534 4.654 4.120 0.001 0.000 0.295 365 V C -0.591 175.484 176.094 -0.031 0.000 1.026 365 V CA -0.660 61.652 62.300 0.020 0.000 0.856 365 V CB 1.514 33.410 31.823 0.121 0.000 1.001 365 V HN 0.667 nan 8.190 nan 0.000 0.424 366 I N 5.314 125.827 120.570 -0.094 0.000 2.330 366 I HA 0.383 4.554 4.170 0.001 0.000 0.289 366 I C -0.210 175.853 176.117 -0.090 0.000 1.001 366 I CA -0.808 60.438 61.300 -0.091 0.000 1.193 366 I CB 1.803 39.729 38.000 -0.122 0.000 1.345 366 I HN 0.276 nan 8.210 nan 0.000 0.461 367 V N 5.289 125.176 119.914 -0.045 0.000 2.488 367 V HA 0.080 4.200 4.120 0.001 0.000 0.277 367 V C 0.530 176.599 176.094 -0.042 0.000 1.046 367 V CA -0.433 61.842 62.300 -0.041 0.000 0.986 367 V CB 1.031 32.847 31.823 -0.011 0.000 0.989 367 V HN 0.687 nan 8.190 nan 0.000 0.475 368 N N 3.098 121.765 118.700 -0.054 0.000 3.301 368 N HA 0.122 4.862 4.740 0.001 0.000 0.289 368 N C 0.699 176.195 175.510 -0.024 0.000 1.343 368 N CA -0.504 52.522 53.050 -0.039 0.000 1.136 368 N CB 0.344 38.799 38.487 -0.054 0.000 1.402 368 N HN 0.734 nan 8.380 nan 0.000 0.516 369 D N -1.207 119.185 120.400 -0.013 0.000 2.323 369 D HA 0.010 4.650 4.640 0.001 0.000 0.209 369 D C -0.266 176.033 176.300 -0.001 0.000 0.973 369 D CA 0.486 54.482 54.000 -0.006 0.000 0.874 369 D CB 0.177 40.976 40.800 -0.001 0.000 0.930 369 D HN 0.423 nan 8.370 nan 0.000 0.521 370 D N -1.172 119.230 120.400 0.003 0.000 2.990 370 D HA 0.156 4.796 4.640 0.001 0.000 0.227 370 D C 0.102 176.413 176.300 0.018 0.000 1.249 370 D CA -0.740 53.266 54.000 0.011 0.000 0.891 370 D CB 1.529 42.339 40.800 0.017 0.000 1.647 370 D HN -0.106 nan 8.370 nan 0.000 0.530 371 L N 2.745 123.979 121.223 0.017 0.000 2.156 371 L HA 0.092 4.432 4.340 0.001 0.000 0.208 371 L C 1.169 178.081 176.870 0.070 0.000 1.095 371 L CA 1.585 56.439 54.840 0.024 0.000 0.770 371 L CB -0.026 42.029 42.059 -0.005 0.000 0.914 371 L HN 0.483 nan 8.230 nan 0.000 0.439 372 D N -0.720 119.722 120.400 0.071 0.000 2.162 372 D HA -0.162 4.479 4.640 0.001 0.000 0.203 372 D C 2.042 178.412 176.300 0.116 0.000 0.967 372 D CA 0.825 54.895 54.000 0.117 0.000 0.840 372 D CB 0.075 40.926 40.800 0.086 0.000 0.972 372 D HN 0.277 nan 8.370 nan 0.000 0.482 373 K N 0.648 121.091 120.400 0.072 0.000 2.025 373 K HA -0.048 4.272 4.320 0.001 0.000 0.207 373 K C 1.972 178.608 176.600 0.060 0.000 1.049 373 K CA 1.151 57.471 56.287 0.055 0.000 0.933 373 K CB 0.019 32.540 32.500 0.034 0.000 0.714 373 K HN 0.004 nan 8.250 nan 0.000 0.438 374 A N 0.080 122.938 122.820 0.063 0.000 1.969 374 A HA -0.177 4.143 4.320 0.001 0.000 0.218 374 A C 1.995 179.650 177.584 0.118 0.000 1.169 374 A CA 1.141 53.212 52.037 0.055 0.000 0.635 374 A CB -0.713 18.304 19.000 0.028 0.000 0.810 374 A HN 0.512 nan 8.150 nan 0.000 0.445 375 Y N 1.701 122.003 120.300 0.004 0.000 2.200 375 Y HA -0.200 4.350 4.550 0.000 0.000 0.290 375 Y C 2.261 178.190 175.900 0.048 0.000 1.137 375 Y CA 1.957 60.070 58.100 0.023 0.000 1.163 375 Y CB -0.356 38.126 38.460 0.037 0.000 0.988 375 Y HN 0.503 nan 8.280 nan 0.000 0.518 376 K N -0.321 120.086 120.400 0.012 0.000 2.097 376 K HA -0.125 4.195 4.320 0.001 0.000 0.205 376 K C 1.856 178.431 176.600 -0.041 0.000 1.050 376 K CA 1.776 58.023 56.287 -0.066 0.000 0.938 376 K CB -0.509 31.994 32.500 0.004 0.000 0.718 376 K HN 0.270 nan 8.250 nan 0.000 0.442 377 E N 0.992 121.191 120.200 -0.002 0.000 2.023 377 E HA -0.214 4.136 4.350 0.001 0.000 0.196 377 E C 2.070 178.674 176.600 0.006 0.000 1.003 377 E CA 1.555 57.961 56.400 0.010 0.000 0.809 377 E CB -0.305 29.399 29.700 0.006 0.000 0.755 377 E HN 0.315 nan 8.360 nan 0.000 0.449 378 L N 1.719 122.928 121.223 -0.023 0.000 2.013 378 L HA -0.250 4.091 4.340 0.001 0.000 0.212 378 L C 2.054 178.874 176.870 -0.083 0.000 1.073 378 L CA 1.964 56.777 54.840 -0.045 0.000 0.753 378 L CB -0.182 41.858 42.059 -0.031 0.000 0.890 378 L HN -0.037 nan 8.230 nan 0.000 0.432 379 K N -0.578 119.734 120.400 -0.147 0.000 2.057 379 K HA -0.151 4.169 4.320 0.001 0.000 0.206 379 K C 1.840 178.418 176.600 -0.038 0.000 1.050 379 K CA 1.443 57.641 56.287 -0.149 0.000 0.935 379 K CB -0.487 31.978 32.500 -0.059 0.000 0.715 379 K HN 0.384 nan 8.250 nan 0.000 0.439 380 D N 0.738 121.151 120.400 0.022 0.000 2.133 380 D HA -0.189 4.451 4.640 0.001 0.000 0.195 380 D C 1.635 177.964 176.300 0.048 0.000 0.997 380 D CA 1.062 55.097 54.000 0.058 0.000 0.840 380 D CB -0.283 40.550 40.800 0.055 0.000 0.947 380 D HN 0.107 nan 8.370 nan 0.000 0.452 381 F N 0.914 120.801 119.950 -0.105 0.000 2.060 381 F HA -0.115 4.413 4.527 0.000 0.000 0.295 381 F C 2.239 177.930 175.800 -0.181 0.000 1.120 381 F CA 1.010 58.943 58.000 -0.112 0.000 1.205 381 F CB -0.383 38.553 39.000 -0.108 0.000 0.986 381 F HN -0.168 nan 8.300 nan 0.000 0.470 382 I N -0.367 120.090 120.570 -0.189 0.000 2.194 382 I HA -0.336 3.835 4.170 0.001 0.000 0.246 382 I C 1.739 177.529 176.117 -0.545 0.000 1.093 382 I CA 1.595 62.594 61.300 -0.503 0.000 1.355 382 I CB -0.508 36.986 38.000 -0.842 0.000 1.046 382 I HN 0.081 nan 8.210 nan 0.000 0.413 383 F N 0.133 120.021 119.950 -0.104 0.000 2.776 383 F HA 0.301 4.828 4.527 0.001 0.000 0.300 383 F C 1.752 177.480 175.800 -0.120 0.000 1.116 383 F CA -0.154 57.778 58.000 -0.112 0.000 1.375 383 F CB -0.638 38.291 39.000 -0.119 0.000 1.109 383 F HN -0.110 nan 8.300 nan 0.000 0.585 384 A N 0.406 123.196 122.820 -0.050 0.000 3.135 384 A HA 0.106 4.426 4.320 0.001 0.000 0.253 384 A C 0.660 178.129 177.584 -0.192 0.000 1.638 384 A CA -0.204 51.779 52.037 -0.090 0.000 1.295 384 A CB -0.895 18.056 19.000 -0.082 0.000 1.106 384 A HN 0.027 nan 8.150 nan 0.000 0.648 385 E N 1.778 121.891 120.200 -0.144 0.000 2.568 385 E HA 0.010 4.360 4.350 0.001 0.000 0.262 385 E C 0.038 176.546 176.600 -0.153 0.000 0.961 385 E CA 0.892 57.191 56.400 -0.168 0.000 0.945 385 E CB 0.469 30.122 29.700 -0.077 0.000 0.924 385 E HN 0.673 nan 8.360 nan 0.000 0.467 386 K N 0.000 120.295 120.400 -0.175 0.000 2.780 386 K HA 0.000 4.320 4.320 0.001 0.000 0.191 386 K CA 0.000 56.219 56.287 -0.114 0.000 0.838 386 K CB 0.000 32.427 32.500 -0.121 0.000 1.064 386 K HN 0.000 nan 8.250 nan 0.000 0.543