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 1it3_1_B DATA FIRST_RESID 201 DATA SEQUENCE PIIDQGPLPT LTDGDKKAIN KIWPKIYKEY EQYSLNILLR FLKCFPQAQA DATA SEQUENCE SFPKFSTKKS NLEQDPEVKH QAVVIFNKVN EIINSMDNQE EIIKSLKDLS DATA SEQUENCE QKHKTVFKVD SIWFKELSSI FVSTIDGGAE FEKLFSIICI LLRSAY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P C 0.000 177.325 177.300 0.042 0.000 1.155 201 P CA 0.000 63.124 63.100 0.040 0.000 0.800 201 P CB 0.000 31.719 31.700 0.031 0.000 0.726 202 I N 0.764 121.360 120.570 0.043 0.000 2.377 202 I HA 0.474 4.645 4.170 0.002 0.000 0.293 202 I C -0.519 175.617 176.117 0.032 0.000 0.987 202 I CA -0.736 60.592 61.300 0.047 0.000 1.185 202 I CB 1.234 39.266 38.000 0.054 0.000 1.341 202 I HN 0.189 nan 8.210 nan 0.000 0.455 203 I N 5.115 125.701 120.570 0.025 0.000 2.603 203 I HA 0.244 4.415 4.170 0.002 0.000 0.300 203 I C 0.114 176.234 176.117 0.006 0.000 1.017 203 I CA -0.157 61.150 61.300 0.010 0.000 1.098 203 I CB 1.804 39.805 38.000 0.002 0.000 1.279 203 I HN 0.585 nan 8.210 nan 0.000 0.437 204 D N 3.432 123.831 120.400 -0.002 0.000 2.535 204 D HA 0.185 4.826 4.640 0.002 0.000 0.229 204 D C -0.086 176.204 176.300 -0.018 0.000 1.238 204 D CA -0.043 53.953 54.000 -0.007 0.000 0.824 204 D CB 0.417 41.220 40.800 0.005 0.000 1.045 204 D HN 0.488 nan 8.370 nan 0.000 0.500 205 Q N -0.799 118.991 119.800 -0.017 0.000 2.522 205 Q HA 0.560 4.901 4.340 0.002 0.000 0.285 205 Q C -0.611 175.379 176.000 -0.016 0.000 0.982 205 Q CA -0.530 55.263 55.803 -0.017 0.000 0.805 205 Q CB 2.685 31.414 28.738 -0.016 0.000 1.457 205 Q HN 0.253 nan 8.270 nan 0.000 0.394 206 G N 1.201 109.992 108.800 -0.015 0.000 2.592 206 G HA2 -0.088 3.873 3.960 0.002 0.000 0.684 206 G HA3 -0.088 3.873 3.960 0.002 0.000 0.684 206 G C -2.798 172.090 174.900 -0.020 0.000 1.291 206 G CA -1.224 43.867 45.100 -0.016 0.000 0.891 206 G HN 0.446 nan 8.290 nan 0.000 0.544 207 P HA 0.377 nan 4.420 nan 0.000 0.265 207 P C 0.135 177.416 177.300 -0.031 0.000 1.187 207 P CA -0.459 62.626 63.100 -0.025 0.000 0.766 207 P CB 0.488 32.174 31.700 -0.022 0.000 0.820 208 L N 6.278 127.478 121.223 -0.038 0.000 2.500 208 L HA 0.211 4.552 4.340 0.002 0.000 0.272 208 L C -1.704 175.135 176.870 -0.051 0.000 1.149 208 L CA -1.377 53.434 54.840 -0.049 0.000 0.897 208 L CB -0.702 41.324 42.059 -0.056 0.000 1.178 208 L HN 0.348 nan 8.230 nan 0.000 0.473 209 P HA 0.196 nan 4.420 nan 0.000 0.274 209 P C -1.079 176.181 177.300 -0.067 0.000 1.264 209 P CA -0.342 62.725 63.100 -0.055 0.000 0.795 209 P CB 0.341 32.009 31.700 -0.053 0.000 1.064 210 T N 0.366 114.879 114.554 -0.067 0.000 2.937 210 T HA 0.275 4.626 4.350 0.002 0.000 0.297 210 T C -0.297 174.352 174.700 -0.085 0.000 0.991 210 T CA -0.605 61.450 62.100 -0.076 0.000 0.990 210 T CB 0.696 69.526 68.868 -0.062 0.000 0.991 210 T HN 0.080 nan 8.240 nan 0.000 0.440 211 L N 3.187 124.346 121.223 -0.107 0.000 2.499 211 L HA 0.262 4.603 4.340 0.002 0.000 0.273 211 L C 0.965 177.777 176.870 -0.097 0.000 1.195 211 L CA 0.824 55.591 54.840 -0.122 0.000 0.882 211 L CB 0.043 42.008 42.059 -0.157 0.000 1.133 211 L HN 0.702 nan 8.230 nan 0.000 0.483 212 T N 3.022 117.522 114.554 -0.089 0.000 2.928 212 T HA 0.128 4.479 4.350 0.002 0.000 0.284 212 T C 1.011 175.667 174.700 -0.072 0.000 1.008 212 T CA -0.558 61.500 62.100 -0.070 0.000 1.057 212 T CB 0.924 69.759 68.868 -0.056 0.000 1.018 212 T HN 0.548 nan 8.240 nan 0.000 0.493 213 D N 2.452 122.817 120.400 -0.058 0.000 2.149 213 D HA -0.130 4.511 4.640 0.002 0.000 0.194 213 D C 2.129 178.397 176.300 -0.053 0.000 1.001 213 D CA 1.693 55.661 54.000 -0.053 0.000 0.849 213 D CB -0.323 40.454 40.800 -0.039 0.000 0.939 213 D HN 0.748 nan 8.370 nan 0.000 0.449 214 G N 0.509 109.281 108.800 -0.046 0.000 2.422 214 G HA2 -0.210 3.750 3.960 0.002 0.000 0.218 214 G HA3 -0.210 3.750 3.960 0.002 0.000 0.218 214 G C 1.316 176.182 174.900 -0.057 0.000 1.140 214 G CA 0.608 45.684 45.100 -0.040 0.000 0.775 214 G HN 0.148 nan 8.290 nan 0.000 0.545 215 D N 0.945 121.298 120.400 -0.079 0.000 2.097 215 D HA -0.054 4.587 4.640 0.002 0.000 0.195 215 D C 2.458 178.664 176.300 -0.156 0.000 0.989 215 D CA 0.839 54.767 54.000 -0.119 0.000 0.827 215 D CB -0.153 40.566 40.800 -0.135 0.000 0.966 215 D HN 0.278 nan 8.370 nan 0.000 0.456 216 K N 0.643 120.960 120.400 -0.138 0.000 2.057 216 K HA -0.142 4.179 4.320 0.002 0.000 0.207 216 K C 2.117 178.656 176.600 -0.101 0.000 1.049 216 K CA 0.862 57.064 56.287 -0.142 0.000 0.931 216 K CB -0.029 32.403 32.500 -0.113 0.000 0.714 216 K HN -0.000 nan 8.250 nan 0.000 0.440 217 K N 0.805 121.166 120.400 -0.065 0.000 2.009 217 K HA -0.145 4.176 4.320 0.002 0.000 0.210 217 K C 2.097 178.689 176.600 -0.013 0.000 1.049 217 K CA 1.492 57.761 56.287 -0.030 0.000 0.929 217 K CB -0.151 32.338 32.500 -0.019 0.000 0.714 217 K HN 0.161 nan 8.250 nan 0.000 0.440 218 A N 0.428 123.234 122.820 -0.024 0.000 1.930 218 A HA -0.114 4.207 4.320 0.002 0.000 0.217 218 A C 2.091 179.689 177.584 0.024 0.000 1.175 218 A CA 1.332 53.378 52.037 0.014 0.000 0.627 218 A CB -0.505 18.502 19.000 0.012 0.000 0.815 218 A HN 0.292 nan 8.150 nan 0.000 0.443 219 I N 0.249 120.744 120.570 -0.125 0.000 2.252 219 I HA -0.209 3.962 4.170 0.002 0.000 0.245 219 I C 1.453 177.592 176.117 0.036 0.000 1.102 219 I CA 1.045 62.192 61.300 -0.256 0.000 1.385 219 I CB -0.202 37.457 38.000 -0.568 0.000 1.064 219 I HN 0.261 nan 8.210 nan 0.000 0.414 220 N N 0.402 119.115 118.700 0.022 0.000 2.461 220 N HA -0.087 4.654 4.740 0.002 0.000 0.188 220 N C 1.464 177.056 175.510 0.138 0.000 1.134 220 N CA 0.545 53.659 53.050 0.106 0.000 0.878 220 N CB 0.188 38.701 38.487 0.043 0.000 0.972 220 N HN 0.343 nan 8.380 nan 0.000 0.456 221 K N 0.090 120.574 120.400 0.139 0.000 2.334 221 K HA 0.298 4.619 4.320 0.002 0.000 0.195 221 K C 1.565 178.269 176.600 0.173 0.000 1.045 221 K CA 0.234 56.599 56.287 0.130 0.000 1.004 221 K CB 0.551 33.111 32.500 0.099 0.000 0.837 221 K HN 0.011 nan 8.250 nan 0.000 0.510 222 I N -0.999 119.729 120.570 0.263 0.000 3.445 222 I HA -0.079 4.092 4.170 0.002 0.000 0.288 222 I C 1.738 178.058 176.117 0.338 0.000 1.198 222 I CA -0.120 61.351 61.300 0.285 0.000 1.417 222 I CB -0.119 38.094 38.000 0.354 0.000 1.205 222 I HN 0.342 nan 8.210 nan 0.000 0.448 223 W N 4.027 125.458 121.300 0.219 0.000 2.315 223 W HA -0.203 4.458 4.660 0.001 0.000 0.323 223 W C -0.828 175.788 176.519 0.162 0.000 1.233 223 W CA 2.034 59.493 57.345 0.190 0.000 1.267 223 W CB -1.416 28.142 29.460 0.165 0.000 1.160 223 W HN -0.004 nan 8.180 nan 0.000 0.474 224 P HA -0.292 nan 4.420 nan 0.000 0.219 224 P C 1.506 178.789 177.300 -0.029 0.000 1.161 224 P CA 2.938 66.043 63.100 0.009 0.000 0.909 224 P CB -0.517 31.234 31.700 0.085 0.000 0.793 225 K N -0.706 119.700 120.400 0.011 0.000 2.103 225 K HA -0.098 4.223 4.320 0.002 0.000 0.204 225 K C 1.993 178.593 176.600 0.000 0.000 1.052 225 K CA 1.155 57.456 56.287 0.025 0.000 0.945 225 K CB -0.372 32.163 32.500 0.059 0.000 0.722 225 K HN -0.051 nan 8.250 nan 0.000 0.443 226 I N 0.887 121.399 120.570 -0.096 0.000 2.208 226 I HA -0.272 3.898 4.170 0.002 0.000 0.245 226 I C 2.197 178.215 176.117 -0.165 0.000 1.097 226 I CA 1.353 62.505 61.300 -0.247 0.000 1.363 226 I CB -1.075 36.719 38.000 -0.344 0.000 1.051 226 I HN 0.240 nan 8.210 nan 0.000 0.413 227 Y N 1.735 121.698 120.300 -0.562 0.000 2.571 227 Y HA -0.130 4.421 4.550 0.001 0.000 0.294 227 Y C 2.480 178.368 175.900 -0.021 0.000 1.141 227 Y CA 1.093 58.975 58.100 -0.363 0.000 1.308 227 Y CB -0.287 37.768 38.460 -0.675 0.000 1.002 227 Y HN 0.115 nan 8.280 nan 0.000 0.551 228 K N 0.247 120.624 120.400 -0.039 0.000 2.062 228 K HA -0.132 4.189 4.320 0.002 0.000 0.205 228 K C 0.618 177.242 176.600 0.041 0.000 1.051 228 K CA 1.523 57.793 56.287 -0.029 0.000 0.941 228 K CB 0.036 32.541 32.500 0.009 0.000 0.719 228 K HN 0.151 nan 8.250 nan 0.000 0.440 229 E N 0.437 120.699 120.200 0.103 0.000 2.311 229 E HA -0.036 4.315 4.350 0.002 0.000 0.198 229 E C 0.534 177.147 176.600 0.022 0.000 1.115 229 E CA -0.214 56.231 56.400 0.075 0.000 1.140 229 E CB -0.181 29.586 29.700 0.112 0.000 1.204 229 E HN 0.444 nan 8.360 nan 0.000 0.446 230 Y N -0.564 119.613 120.300 -0.205 0.000 2.298 230 Y HA -0.244 4.307 4.550 0.002 0.000 0.287 230 Y C 1.860 177.436 175.900 -0.540 0.000 1.164 230 Y CA 1.354 59.193 58.100 -0.436 0.000 1.229 230 Y CB -0.001 38.224 38.460 -0.392 0.000 0.977 230 Y HN 0.111 nan 8.280 nan 0.000 0.538 231 E N 0.519 120.030 120.200 -1.149 0.000 2.033 231 E HA -0.213 4.138 4.350 0.002 0.000 0.189 231 E C 2.489 178.747 176.600 -0.570 0.000 0.979 231 E CA 1.198 57.014 56.400 -0.974 0.000 0.802 231 E CB -0.333 28.904 29.700 -0.772 0.000 0.763 231 E HN 0.620 nan 8.360 nan 0.000 0.449 232 Q N -0.537 118.995 119.800 -0.447 0.000 2.084 232 Q HA -0.212 4.129 4.340 0.002 0.000 0.202 232 Q C 1.857 177.615 176.000 -0.403 0.000 0.978 232 Q CA 1.440 57.012 55.803 -0.384 0.000 0.844 232 Q CB -0.279 28.234 28.738 -0.375 0.000 0.898 232 Q HN 0.470 nan 8.270 nan 0.000 0.426 233 Y N 1.309 121.355 120.300 -0.423 0.000 2.133 233 Y HA -0.234 4.317 4.550 0.001 0.000 0.287 233 Y C 3.094 178.677 175.900 -0.528 0.000 1.134 233 Y CA 1.838 59.690 58.100 -0.414 0.000 1.133 233 Y CB -0.143 38.102 38.460 -0.358 0.000 0.987 233 Y HN 0.384 nan 8.280 nan 0.000 0.502 234 S N 0.157 115.425 115.700 -0.719 0.000 2.383 234 S HA -0.214 4.257 4.470 0.002 0.000 0.229 234 S C 1.984 176.436 174.600 -0.246 0.000 1.030 234 S CA 1.249 59.143 58.200 -0.511 0.000 1.002 234 S CB -0.862 62.009 63.200 -0.547 0.000 0.829 234 S HN 0.460 nan 8.310 nan 0.000 0.467 235 L N 1.714 122.770 121.223 -0.278 0.000 2.005 235 L HA -0.097 4.244 4.340 0.002 0.000 0.207 235 L C 2.136 178.907 176.870 -0.164 0.000 1.072 235 L CA 1.814 56.529 54.840 -0.209 0.000 0.744 235 L CB -0.956 40.965 42.059 -0.231 0.000 0.895 235 L HN 0.318 nan 8.230 nan 0.000 0.433 236 N N 0.327 118.925 118.700 -0.171 0.000 2.205 236 N HA -0.184 4.557 4.740 0.002 0.000 0.186 236 N C 1.766 177.237 175.510 -0.066 0.000 1.015 236 N CA 1.280 54.257 53.050 -0.122 0.000 0.862 236 N CB -0.259 38.145 38.487 -0.138 0.000 0.986 236 N HN 0.371 nan 8.380 nan 0.000 0.429 237 I N 0.130 120.655 120.570 -0.075 0.000 2.202 237 I HA -0.226 3.945 4.170 0.002 0.000 0.242 237 I C 2.080 178.228 176.117 0.052 0.000 1.091 237 I CA 0.646 61.923 61.300 -0.039 0.000 1.368 237 I CB -0.088 37.802 38.000 -0.183 0.000 1.058 237 I HN 0.057 nan 8.210 nan 0.000 0.410 238 L N 0.184 121.424 121.223 0.028 0.000 2.141 238 L HA -0.137 4.204 4.340 0.002 0.000 0.209 238 L C 2.176 179.096 176.870 0.083 0.000 1.094 238 L CA 1.698 56.593 54.840 0.092 0.000 0.763 238 L CB -0.416 41.642 42.059 -0.002 0.000 0.908 238 L HN 0.146 nan 8.230 nan 0.000 0.437 239 L N -0.834 120.379 121.223 -0.017 0.000 2.017 239 L HA -0.217 4.124 4.340 0.002 0.000 0.208 239 L C 2.764 179.630 176.870 -0.007 0.000 1.073 239 L CA 1.635 56.443 54.840 -0.053 0.000 0.745 239 L CB -0.500 41.504 42.059 -0.092 0.000 0.894 239 L HN 0.277 nan 8.230 nan 0.000 0.432 240 R N -0.113 120.404 120.500 0.028 0.000 2.091 240 R HA -0.261 4.080 4.340 0.002 0.000 0.238 240 R C 2.366 178.728 176.300 0.104 0.000 1.136 240 R CA 1.964 58.091 56.100 0.045 0.000 0.959 240 R CB -0.491 29.849 30.300 0.067 0.000 0.856 240 R HN 0.248 nan 8.270 nan 0.000 0.437 241 F N 0.972 120.970 119.950 0.080 0.000 2.102 241 F HA -0.123 4.405 4.527 0.002 0.000 0.298 241 F C 1.645 177.552 175.800 0.177 0.000 1.105 241 F CA 1.553 59.675 58.000 0.203 0.000 1.239 241 F CB -0.324 38.803 39.000 0.212 0.000 0.991 241 F HN 0.005 nan 8.300 nan 0.000 0.474 242 L N 0.543 121.681 121.223 -0.142 0.000 2.083 242 L HA -0.206 4.135 4.340 0.002 0.000 0.209 242 L C 2.604 179.328 176.870 -0.244 0.000 1.083 242 L CA 1.781 56.461 54.840 -0.266 0.000 0.752 242 L CB -0.847 41.165 42.059 -0.078 0.000 0.899 242 L HN 0.165 nan 8.230 nan 0.000 0.433 243 K N -0.259 120.036 120.400 -0.175 0.000 2.211 243 K HA -0.147 4.174 4.320 0.002 0.000 0.203 243 K C 2.027 178.479 176.600 -0.247 0.000 1.050 243 K CA 1.395 57.582 56.287 -0.168 0.000 0.945 243 K CB -0.041 32.387 32.500 -0.120 0.000 0.732 243 K HN 0.345 nan 8.250 nan 0.000 0.451 244 C N -0.053 119.036 119.300 -0.351 0.000 2.507 244 C HA 0.151 4.612 4.460 0.002 0.000 0.280 244 C C 0.627 175.043 174.990 -0.956 0.000 1.345 244 C CA -0.197 58.431 59.018 -0.651 0.000 1.736 244 C CB -0.472 26.809 27.740 -0.764 0.000 2.060 244 C HN 0.327 nan 8.230 nan 0.000 0.498 245 F N 0.330 120.049 119.950 -0.384 0.000 2.523 245 F HA 0.316 4.844 4.527 0.001 0.000 0.322 245 F C -1.840 173.646 175.800 -0.524 0.000 1.361 245 F CA -1.718 56.016 58.000 -0.443 0.000 1.151 245 F CB -0.031 38.588 39.000 -0.634 0.000 1.391 245 F HN -0.017 nan 8.300 nan 0.000 0.566 246 P HA -0.248 nan 4.420 nan 0.000 0.218 246 P C 1.569 178.795 177.300 -0.125 0.000 1.146 246 P CA 1.447 64.458 63.100 -0.148 0.000 0.813 246 P CB 0.095 31.739 31.700 -0.092 0.000 0.778 247 Q N -0.938 118.798 119.800 -0.107 0.000 2.364 247 Q HA -0.045 4.296 4.340 0.002 0.000 0.207 247 Q C 1.732 177.613 176.000 -0.198 0.000 0.970 247 Q CA 1.655 57.436 55.803 -0.038 0.000 0.888 247 Q CB -0.900 27.932 28.738 0.157 0.000 0.951 247 Q HN 0.200 nan 8.270 nan 0.000 0.469 248 A N 1.104 123.586 122.820 -0.563 0.000 2.132 248 A HA -0.105 4.216 4.320 0.002 0.000 0.213 248 A C 2.055 179.552 177.584 -0.145 0.000 1.154 248 A CA 0.702 52.282 52.037 -0.762 0.000 0.753 248 A CB -0.253 17.966 19.000 -1.302 0.000 0.826 248 A HN 0.414 nan 8.150 nan 0.000 0.469 249 Q N 0.013 119.794 119.800 -0.033 0.000 2.234 249 Q HA -0.130 4.211 4.340 0.002 0.000 0.206 249 Q C 1.871 177.960 176.000 0.147 0.000 0.980 249 Q CA 1.571 57.486 55.803 0.186 0.000 0.869 249 Q CB -0.330 28.479 28.738 0.118 0.000 0.912 249 Q HN 0.592 nan 8.270 nan 0.000 0.436 250 A N -0.458 122.389 122.820 0.044 0.000 2.119 250 A HA -0.050 4.271 4.320 0.002 0.000 0.217 250 A C 2.052 179.622 177.584 -0.023 0.000 1.153 250 A CA 1.206 53.255 52.037 0.019 0.000 0.692 250 A CB -0.188 18.826 19.000 0.024 0.000 0.799 250 A HN 0.369 nan 8.150 nan 0.000 0.458 251 S N -0.958 114.697 115.700 -0.074 0.000 2.515 251 S HA 0.115 4.586 4.470 0.002 0.000 0.231 251 S C -0.104 174.256 174.600 -0.401 0.000 0.987 251 S CA 0.298 58.369 58.200 -0.215 0.000 0.936 251 S CB -0.310 62.717 63.200 -0.290 0.000 0.766 251 S HN 0.505 nan 8.310 nan 0.000 0.528 252 F N 2.214 122.022 119.950 -0.238 0.000 2.318 252 F HA 0.325 4.852 4.527 0.001 0.000 0.356 252 F C -1.753 173.745 175.800 -0.504 0.000 1.109 252 F CA -2.268 55.428 58.000 -0.506 0.000 1.234 252 F CB 1.115 39.472 39.000 -1.072 0.000 1.545 252 F HN -0.012 nan 8.300 nan 0.000 0.534 253 P HA -0.136 nan 4.420 nan 0.000 0.236 253 P C 0.865 178.111 177.300 -0.090 0.000 1.172 253 P CA 1.075 64.118 63.100 -0.095 0.000 0.759 253 P CB 0.221 31.890 31.700 -0.051 0.000 0.843 254 K N -0.492 119.811 120.400 -0.161 0.000 2.314 254 K HA 0.061 4.382 4.320 0.002 0.000 0.198 254 K C 0.439 177.079 176.600 0.066 0.000 1.045 254 K CA 0.666 56.926 56.287 -0.045 0.000 0.988 254 K CB 0.059 32.564 32.500 0.009 0.000 0.783 254 K HN 0.269 nan 8.250 nan 0.000 0.484 255 F N -2.081 117.910 119.950 0.067 0.000 2.627 255 F HA 0.414 4.941 4.527 0.001 0.000 0.344 255 F C 0.048 175.869 175.800 0.036 0.000 1.505 255 F CA -0.828 57.189 58.000 0.029 0.000 1.111 255 F CB 0.303 39.296 39.000 -0.011 0.000 1.585 255 F HN -0.346 nan 8.300 nan 0.000 0.582 256 S N 0.763 116.543 115.700 0.133 0.000 2.679 256 S HA 0.043 4.514 4.470 0.002 0.000 0.233 256 S C 0.825 175.484 174.600 0.098 0.000 0.951 256 S CA 0.166 58.427 58.200 0.102 0.000 0.973 256 S CB -0.568 62.657 63.200 0.042 0.000 0.778 256 S HN 0.678 nan 8.310 nan 0.000 0.477 257 T N 1.413 116.040 114.554 0.122 0.000 2.918 257 T HA 0.225 4.576 4.350 0.002 0.000 0.302 257 T C 0.126 174.860 174.700 0.056 0.000 1.045 257 T CA -0.856 61.289 62.100 0.076 0.000 1.114 257 T CB 0.319 69.230 68.868 0.071 0.000 0.965 257 T HN 0.467 nan 8.240 nan 0.000 0.540 258 K N 1.834 122.252 120.400 0.030 0.000 2.591 258 K HA -0.091 4.230 4.320 0.002 0.000 0.280 258 K C 0.299 176.901 176.600 0.004 0.000 0.964 258 K CA 0.038 56.334 56.287 0.015 0.000 1.014 258 K CB 0.317 32.820 32.500 0.005 0.000 0.877 258 K HN 0.546 nan 8.250 nan 0.000 0.502 259 K N 2.048 122.444 120.400 -0.006 0.000 3.120 259 K HA -0.044 4.277 4.320 0.002 0.000 0.275 259 K C 0.306 176.883 176.600 -0.038 0.000 0.914 259 K CA 0.157 56.429 56.287 -0.025 0.000 1.125 259 K CB -0.058 32.423 32.500 -0.032 0.000 1.053 259 K HN 0.543 nan 8.250 nan 0.000 0.450 260 S N 0.463 116.143 115.700 -0.033 0.000 2.506 260 S HA -0.014 4.457 4.470 0.002 0.000 0.230 260 S C 1.149 175.719 174.600 -0.050 0.000 1.066 260 S CA 0.239 58.416 58.200 -0.038 0.000 0.940 260 S CB 0.223 63.406 63.200 -0.028 0.000 0.818 260 S HN 0.463 nan 8.310 nan 0.000 0.518 261 N N 2.382 121.052 118.700 -0.049 0.000 2.073 261 N HA 0.051 4.792 4.740 0.002 0.000 0.190 261 N C 0.998 176.450 175.510 -0.097 0.000 1.075 261 N CA 0.823 53.835 53.050 -0.063 0.000 0.866 261 N CB -0.735 37.721 38.487 -0.051 0.000 1.051 261 N HN 0.030 nan 8.380 nan 0.000 0.437 262 L N 0.042 121.186 121.223 -0.131 0.000 3.492 262 L HA -0.395 3.946 4.340 0.002 0.000 0.053 262 L C 1.931 178.681 176.870 -0.199 0.000 4.364 262 L CA 2.596 57.313 54.840 -0.205 0.000 0.630 262 L CB -2.133 39.821 42.059 -0.176 0.000 3.505 262 L HN 0.689 nan 8.230 nan 0.000 0.720 263 E N -0.043 120.065 120.200 -0.153 0.000 2.267 263 E HA -0.245 4.106 4.350 0.002 0.000 0.197 263 E C 1.796 178.317 176.600 -0.131 0.000 0.998 263 E CA 2.188 58.504 56.400 -0.141 0.000 0.830 263 E CB 0.048 29.679 29.700 -0.115 0.000 0.751 263 E HN 0.750 nan 8.360 nan 0.000 0.491 264 Q N 0.306 120.035 119.800 -0.117 0.000 2.246 264 Q HA 0.073 4.414 4.340 0.002 0.000 0.222 264 Q C -0.374 175.570 176.000 -0.094 0.000 0.851 264 Q CA -0.177 55.569 55.803 -0.096 0.000 0.945 264 Q CB 0.648 29.341 28.738 -0.074 0.000 1.122 264 Q HN 0.113 nan 8.270 nan 0.000 0.508 265 D N 0.919 121.245 120.400 -0.123 0.000 2.401 265 D HA -0.019 4.622 4.640 0.002 0.000 0.254 265 D C -1.641 174.598 176.300 -0.102 0.000 1.192 265 D CA -1.474 52.458 54.000 -0.113 0.000 0.885 265 D CB 1.475 42.171 40.800 -0.173 0.000 1.147 265 D HN 0.094 nan 8.370 nan 0.000 0.478 266 P HA -0.111 nan 4.420 nan 0.000 0.219 266 P C 0.843 178.164 177.300 0.034 0.000 1.150 266 P CA 0.828 63.920 63.100 -0.013 0.000 0.814 266 P CB 0.599 32.297 31.700 -0.003 0.000 0.787 267 E N -0.161 120.077 120.200 0.063 0.000 2.107 267 E HA -0.045 4.306 4.350 0.002 0.000 0.191 267 E C 2.207 178.897 176.600 0.150 0.000 0.982 267 E CA 0.674 57.191 56.400 0.196 0.000 0.809 267 E CB -0.798 29.099 29.700 0.329 0.000 0.756 267 E HN 0.124 nan 8.360 nan 0.000 0.459 268 V N 1.578 121.347 119.914 -0.241 0.000 2.358 268 V HA -0.226 3.895 4.120 0.002 0.000 0.246 268 V C 2.337 178.281 176.094 -0.251 0.000 1.047 268 V CA 1.610 63.520 62.300 -0.650 0.000 1.035 268 V CB -0.348 30.965 31.823 -0.850 0.000 0.658 268 V HN 0.173 nan 8.190 nan 0.000 0.452 269 K N -0.878 119.434 120.400 -0.147 0.000 2.057 269 K HA -0.206 4.115 4.320 0.002 0.000 0.207 269 K C 2.310 178.906 176.600 -0.006 0.000 1.049 269 K CA 1.548 57.780 56.287 -0.092 0.000 0.931 269 K CB -0.336 32.118 32.500 -0.077 0.000 0.714 269 K HN 0.578 nan 8.250 nan 0.000 0.440 270 H N 0.418 119.481 119.070 -0.012 0.000 2.353 270 H HA -0.136 4.421 4.556 0.001 0.000 0.300 270 H C 2.073 177.454 175.328 0.088 0.000 1.090 270 H CA 1.707 57.784 56.048 0.048 0.000 1.327 270 H CB 0.445 30.247 29.762 0.066 0.000 1.383 270 H HN 0.124 nan 8.280 nan 0.000 0.508 271 Q N 0.719 120.569 119.800 0.084 0.000 2.119 271 Q HA -0.005 4.335 4.340 0.002 0.000 0.201 271 Q C 2.356 178.388 176.000 0.054 0.000 0.972 271 Q CA 1.611 57.464 55.803 0.084 0.000 0.847 271 Q CB -0.387 28.481 28.738 0.218 0.000 0.903 271 Q HN 0.514 nan 8.270 nan 0.000 0.433 272 A N -0.770 122.055 122.820 0.008 0.000 1.933 272 A HA -0.112 4.208 4.320 0.002 0.000 0.218 272 A C 2.204 179.849 177.584 0.101 0.000 1.175 272 A CA 1.562 53.618 52.037 0.032 0.000 0.628 272 A CB -0.683 18.275 19.000 -0.069 0.000 0.814 272 A HN 0.264 nan 8.150 nan 0.000 0.444 273 V N -0.497 119.442 119.914 0.043 0.000 2.515 273 V HA -0.180 3.941 4.120 0.002 0.000 0.250 273 V C 2.531 178.752 176.094 0.213 0.000 1.058 273 V CA 1.713 64.098 62.300 0.142 0.000 1.064 273 V CB -0.422 31.453 31.823 0.087 0.000 0.675 273 V HN 0.373 nan 8.190 nan 0.000 0.461 274 V N -0.047 119.909 119.914 0.071 0.000 2.358 274 V HA -0.239 3.882 4.120 0.002 0.000 0.246 274 V C 2.134 178.369 176.094 0.234 0.000 1.047 274 V CA 2.121 64.478 62.300 0.095 0.000 1.035 274 V CB -0.394 31.430 31.823 0.001 0.000 0.658 274 V HN 0.450 nan 8.190 nan 0.000 0.452 275 I N -1.376 119.370 120.570 0.294 0.000 2.252 275 I HA -0.217 3.954 4.170 0.002 0.000 0.245 275 I C 2.291 178.706 176.117 0.497 0.000 1.102 275 I CA 1.628 63.157 61.300 0.382 0.000 1.385 275 I CB -0.388 37.865 38.000 0.422 0.000 1.064 275 I HN 0.224 nan 8.210 nan 0.000 0.414 276 F N 1.809 122.002 119.950 0.405 0.000 2.134 276 F HA -0.215 4.313 4.527 0.001 0.000 0.299 276 F C 2.227 178.343 175.800 0.526 0.000 1.097 276 F CA 1.840 60.175 58.000 0.558 0.000 1.264 276 F CB -0.599 38.715 39.000 0.524 0.000 1.001 276 F HN 0.089 nan 8.300 nan 0.000 0.479 277 N N -0.620 118.414 118.700 0.557 0.000 2.244 277 N HA -0.204 4.537 4.740 0.002 0.000 0.183 277 N C 1.759 177.385 175.510 0.193 0.000 1.016 277 N CA 0.742 54.021 53.050 0.381 0.000 0.866 277 N CB -0.076 38.602 38.487 0.318 0.000 0.980 277 N HN 0.009 nan 8.380 nan 0.000 0.430 278 K N 1.299 121.804 120.400 0.176 0.000 2.031 278 K HA 0.003 4.324 4.320 0.002 0.000 0.205 278 K C 1.707 178.282 176.600 -0.041 0.000 1.049 278 K CA 0.915 57.246 56.287 0.074 0.000 0.939 278 K CB -0.585 31.976 32.500 0.102 0.000 0.717 278 K HN -0.086 nan 8.250 nan 0.000 0.438 279 V N 2.132 122.015 119.914 -0.051 0.000 2.407 279 V HA -0.249 3.872 4.120 0.002 0.000 0.248 279 V C 2.434 178.288 176.094 -0.401 0.000 1.055 279 V CA 2.107 64.227 62.300 -0.301 0.000 1.049 279 V CB -0.710 30.914 31.823 -0.332 0.000 0.662 279 V HN 0.541 nan 8.190 nan 0.000 0.455 280 N N 0.240 118.846 118.700 -0.156 0.000 2.084 280 N HA -0.248 4.493 4.740 0.002 0.000 0.190 280 N C 2.056 177.454 175.510 -0.186 0.000 1.030 280 N CA 1.810 54.786 53.050 -0.124 0.000 0.849 280 N CB -0.009 38.321 38.487 -0.262 0.000 1.012 280 N HN 0.710 nan 8.380 nan 0.000 0.423 281 E N 0.542 120.669 120.200 -0.122 0.000 2.085 281 E HA -0.179 4.172 4.350 0.002 0.000 0.194 281 E C 2.185 178.690 176.600 -0.159 0.000 0.994 281 E CA 1.004 57.344 56.400 -0.101 0.000 0.801 281 E CB -0.107 29.566 29.700 -0.045 0.000 0.743 281 E HN 0.426 nan 8.360 nan 0.000 0.453 282 I N 0.841 121.277 120.570 -0.223 0.000 2.179 282 I HA -0.274 3.897 4.170 0.002 0.000 0.242 282 I C 2.418 178.341 176.117 -0.324 0.000 1.088 282 I CA 1.068 62.205 61.300 -0.273 0.000 1.357 282 I CB -0.130 37.662 38.000 -0.347 0.000 1.051 282 I HN 0.208 nan 8.210 nan 0.000 0.409 283 I N 0.854 121.160 120.570 -0.438 0.000 2.423 283 I HA -0.280 3.891 4.170 0.002 0.000 0.254 283 I C 1.318 177.268 176.117 -0.278 0.000 1.151 283 I CA 1.066 62.085 61.300 -0.469 0.000 1.421 283 I CB -0.410 37.122 38.000 -0.780 0.000 1.079 283 I HN 0.317 nan 8.210 nan 0.000 0.431 284 N N -0.178 118.401 118.700 -0.202 0.000 2.383 284 N HA 0.019 4.760 4.740 0.002 0.000 0.192 284 N C 0.755 176.200 175.510 -0.109 0.000 1.141 284 N CA 0.431 53.412 53.050 -0.115 0.000 0.851 284 N CB 0.483 38.926 38.487 -0.073 0.000 0.976 284 N HN 0.076 nan 8.380 nan 0.000 0.465 285 S N -0.342 115.273 115.700 -0.141 0.000 2.937 285 S HA 0.288 4.758 4.470 0.002 0.000 0.252 285 S C 1.269 175.788 174.600 -0.134 0.000 1.022 285 S CA -0.338 57.791 58.200 -0.119 0.000 1.079 285 S CB 0.325 63.457 63.200 -0.113 0.000 1.035 285 S HN 0.183 nan 8.310 nan 0.000 0.594 286 M N 1.152 120.657 119.600 -0.158 0.000 2.539 286 M HA -0.087 4.394 4.480 0.002 0.000 0.261 286 M C 0.854 177.080 176.300 -0.124 0.000 1.069 286 M CA 1.109 56.310 55.300 -0.165 0.000 1.081 286 M CB -0.133 32.350 32.600 -0.195 0.000 1.412 286 M HN 0.165 nan 8.290 nan 0.000 0.482 287 D N -0.268 120.072 120.400 -0.100 0.000 2.216 287 D HA -0.035 4.606 4.640 0.002 0.000 0.208 287 D C 0.762 177.019 176.300 -0.072 0.000 0.960 287 D CA 0.884 54.837 54.000 -0.079 0.000 0.861 287 D CB -0.260 40.502 40.800 -0.063 0.000 0.985 287 D HN 0.189 nan 8.370 nan 0.000 0.493 288 N N 1.915 120.571 118.700 -0.074 0.000 3.229 288 N HA 0.006 4.747 4.740 0.002 0.000 0.275 288 N C 0.813 176.277 175.510 -0.078 0.000 1.225 288 N CA -0.030 52.981 53.050 -0.066 0.000 1.119 288 N CB 0.241 38.693 38.487 -0.057 0.000 1.392 288 N HN 0.034 nan 8.380 nan 0.000 0.520 289 Q N 0.177 119.927 119.800 -0.082 0.000 2.439 289 Q HA -0.147 4.194 4.340 0.002 0.000 0.211 289 Q C 0.349 176.301 176.000 -0.080 0.000 0.978 289 Q CA 1.108 56.856 55.803 -0.092 0.000 0.897 289 Q CB 0.228 28.911 28.738 -0.091 0.000 0.956 289 Q HN 0.546 nan 8.270 nan 0.000 0.483 290 E N 1.082 121.242 120.200 -0.066 0.000 2.216 290 E HA -0.120 4.231 4.350 0.002 0.000 0.192 290 E C 1.624 178.189 176.600 -0.057 0.000 0.988 290 E CA 0.615 56.981 56.400 -0.057 0.000 0.834 290 E CB 0.058 29.730 29.700 -0.047 0.000 0.772 290 E HN 0.373 nan 8.360 nan 0.000 0.479 291 E N 0.248 120.411 120.200 -0.061 0.000 2.158 291 E HA -0.065 4.285 4.350 0.002 0.000 0.191 291 E C 1.759 178.316 176.600 -0.071 0.000 0.982 291 E CA 0.442 56.807 56.400 -0.059 0.000 0.823 291 E CB 0.105 29.771 29.700 -0.056 0.000 0.766 291 E HN 0.252 nan 8.360 nan 0.000 0.468 292 I N 0.641 121.157 120.570 -0.090 0.000 2.439 292 I HA -0.228 3.943 4.170 0.002 0.000 0.251 292 I C 2.118 178.175 176.117 -0.100 0.000 1.139 292 I CA 0.746 61.980 61.300 -0.110 0.000 1.438 292 I CB -0.052 37.863 38.000 -0.141 0.000 1.085 292 I HN 0.175 nan 8.210 nan 0.000 0.427 293 I N 0.463 120.981 120.570 -0.086 0.000 2.353 293 I HA -0.250 3.921 4.170 0.002 0.000 0.248 293 I C 2.596 178.676 176.117 -0.062 0.000 1.119 293 I CA 1.224 62.479 61.300 -0.076 0.000 1.417 293 I CB -0.234 37.726 38.000 -0.066 0.000 1.078 293 I HN 0.118 nan 8.210 nan 0.000 0.421 294 K N 0.092 120.460 120.400 -0.053 0.000 2.103 294 K HA -0.145 4.176 4.320 0.002 0.000 0.204 294 K C 2.356 178.933 176.600 -0.038 0.000 1.052 294 K CA 1.368 57.630 56.287 -0.041 0.000 0.945 294 K CB 0.020 32.499 32.500 -0.035 0.000 0.722 294 K HN 0.158 nan 8.250 nan 0.000 0.443 295 S N 0.902 116.576 115.700 -0.044 0.000 2.345 295 S HA -0.038 4.433 4.470 0.002 0.000 0.219 295 S C 1.956 176.533 174.600 -0.038 0.000 1.031 295 S CA 0.723 58.902 58.200 -0.034 0.000 0.984 295 S CB -0.163 63.012 63.200 -0.041 0.000 0.874 295 S HN 0.284 nan 8.310 nan 0.000 0.451 296 L N 0.832 122.015 121.223 -0.067 0.000 2.201 296 L HA -0.008 4.333 4.340 0.002 0.000 0.212 296 L C 2.663 179.487 176.870 -0.076 0.000 1.105 296 L CA 1.188 55.975 54.840 -0.089 0.000 0.775 296 L CB -0.477 41.502 42.059 -0.134 0.000 0.913 296 L HN 0.371 nan 8.230 nan 0.000 0.440 297 K N 0.281 120.646 120.400 -0.058 0.000 2.103 297 K HA -0.212 4.109 4.320 0.002 0.000 0.204 297 K C 1.820 178.404 176.600 -0.027 0.000 1.052 297 K CA 1.533 57.794 56.287 -0.043 0.000 0.945 297 K CB 0.071 32.547 32.500 -0.039 0.000 0.722 297 K HN 0.151 nan 8.250 nan 0.000 0.443 298 D N 0.394 120.782 120.400 -0.020 0.000 2.123 298 D HA -0.168 4.473 4.640 0.002 0.000 0.200 298 D C 1.819 178.128 176.300 0.016 0.000 0.976 298 D CA 0.746 54.741 54.000 -0.008 0.000 0.831 298 D CB -0.045 40.754 40.800 -0.003 0.000 0.974 298 D HN 0.124 nan 8.370 nan 0.000 0.469 299 L N 0.269 121.515 121.223 0.037 0.000 2.131 299 L HA -0.050 4.291 4.340 0.002 0.000 0.210 299 L C 2.339 179.306 176.870 0.161 0.000 1.092 299 L CA 1.636 56.550 54.840 0.124 0.000 0.759 299 L CB -1.011 41.111 42.059 0.104 0.000 0.903 299 L HN 0.067 nan 8.230 nan 0.000 0.435 300 S N -1.536 114.182 115.700 0.030 0.000 2.382 300 S HA -0.216 4.255 4.470 0.002 0.000 0.228 300 S C 2.031 176.684 174.600 0.089 0.000 1.027 300 S CA 1.161 59.391 58.200 0.050 0.000 0.991 300 S CB -0.286 62.922 63.200 0.012 0.000 0.823 300 S HN 0.583 nan 8.310 nan 0.000 0.469 301 Q N 0.775 120.576 119.800 0.003 0.000 2.084 301 Q HA -0.074 4.267 4.340 0.002 0.000 0.202 301 Q C 2.174 178.101 176.000 -0.121 0.000 0.978 301 Q CA 1.165 56.924 55.803 -0.073 0.000 0.844 301 Q CB -0.190 28.506 28.738 -0.070 0.000 0.898 301 Q HN 0.543 nan 8.270 nan 0.000 0.426 302 K N -0.386 119.945 120.400 -0.115 0.000 2.032 302 K HA -0.183 4.138 4.320 0.002 0.000 0.209 302 K C 1.984 178.198 176.600 -0.643 0.000 1.048 302 K CA 1.419 57.457 56.287 -0.415 0.000 0.927 302 K CB -0.385 31.932 32.500 -0.304 0.000 0.712 302 K HN 0.357 nan 8.250 nan 0.000 0.441 303 H N 0.637 119.599 119.070 -0.181 0.000 2.387 303 H HA -0.041 4.516 4.556 0.001 0.000 0.299 303 H C 2.166 177.559 175.328 0.108 0.000 1.090 303 H CA 1.425 57.582 56.048 0.181 0.000 1.332 303 H CB 0.128 30.232 29.762 0.570 0.000 1.386 303 H HN 0.071 nan 8.280 nan 0.000 0.516 304 K N -0.036 120.391 120.400 0.045 0.000 1.991 304 K HA -0.115 4.206 4.320 0.002 0.000 0.207 304 K C 2.281 178.777 176.600 -0.174 0.000 1.045 304 K CA 1.874 58.013 56.287 -0.245 0.000 0.937 304 K CB -0.171 31.921 32.500 -0.681 0.000 0.720 304 K HN 0.474 nan 8.250 nan 0.000 0.438 305 T N -1.574 112.864 114.554 -0.193 0.000 3.010 305 T HA 0.017 4.368 4.350 0.002 0.000 0.252 305 T C 2.059 176.665 174.700 -0.156 0.000 1.047 305 T CA 0.867 62.875 62.100 -0.153 0.000 1.140 305 T CB -0.121 68.662 68.868 -0.140 0.000 0.885 305 T HN -0.026 nan 8.240 nan 0.000 0.464 306 V N 0.561 120.305 119.914 -0.283 0.000 2.273 306 V HA 0.172 4.293 4.120 0.002 0.000 0.242 306 V C 2.190 178.194 176.094 -0.150 0.000 1.035 306 V CA 1.332 63.443 62.300 -0.316 0.000 1.013 306 V CB -0.936 30.531 31.823 -0.595 0.000 0.652 306 V HN 0.548 nan 8.190 nan 0.000 0.452 307 F N -0.081 119.842 119.950 -0.044 0.000 2.732 307 F HA 0.297 4.825 4.527 0.001 0.000 0.303 307 F C 0.975 176.755 175.800 -0.034 0.000 1.110 307 F CA -0.450 57.506 58.000 -0.072 0.000 1.355 307 F CB -0.567 38.334 39.000 -0.165 0.000 1.081 307 F HN 0.023 nan 8.300 nan 0.000 0.565 308 K N 1.499 121.953 120.400 0.089 0.000 3.602 308 K HA -0.178 4.142 4.320 0.002 0.000 0.274 308 K C -0.559 176.122 176.600 0.135 0.000 0.864 308 K CA -0.144 56.191 56.287 0.080 0.000 0.682 308 K CB -1.401 31.129 32.500 0.050 0.000 1.576 308 K HN 0.135 nan 8.250 nan 0.000 0.447 309 V N 1.012 121.060 119.914 0.222 0.000 2.532 309 V HA 0.125 4.246 4.120 0.002 0.000 0.295 309 V C 0.521 176.774 176.094 0.264 0.000 1.041 309 V CA -0.699 61.740 62.300 0.231 0.000 0.926 309 V CB 1.793 33.790 31.823 0.291 0.000 0.992 309 V HN 0.239 nan 8.190 nan 0.000 0.457 310 D N 1.863 122.349 120.400 0.143 0.000 2.350 310 D HA 0.161 4.802 4.640 0.002 0.000 0.249 310 D C 1.149 177.219 176.300 -0.383 0.000 1.119 310 D CA 0.291 54.282 54.000 -0.015 0.000 0.886 310 D CB 1.522 42.289 40.800 -0.055 0.000 1.195 310 D HN 0.663 nan 8.370 nan 0.000 0.437 311 S N 2.344 117.695 115.700 -0.582 0.000 2.607 311 S HA -0.078 4.393 4.470 0.002 0.000 0.224 311 S C 1.742 175.961 174.600 -0.635 0.000 0.969 311 S CA -0.054 57.626 58.200 -0.866 0.000 0.927 311 S CB -0.104 62.498 63.200 -0.996 0.000 0.772 311 S HN 0.449 nan 8.310 nan 0.000 0.533 312 I N 0.381 120.550 120.570 -0.668 0.000 2.493 312 I HA 0.002 4.173 4.170 0.002 0.000 0.254 312 I C 1.872 177.577 176.117 -0.687 0.000 1.160 312 I CA 0.134 61.017 61.300 -0.696 0.000 1.445 312 I CB -1.857 35.601 38.000 -0.903 0.000 1.086 312 I HN 0.427 nan 8.210 nan 0.000 0.433 313 W N 0.313 121.411 121.300 -0.337 0.000 2.476 313 W HA -0.016 4.645 4.660 0.001 0.000 0.281 313 W C 2.471 178.860 176.519 -0.217 0.000 1.230 313 W CA -0.117 57.086 57.345 -0.237 0.000 1.287 313 W CB -0.839 28.559 29.460 -0.104 0.000 1.108 313 W HN -0.074 nan 8.180 nan 0.000 0.567 314 F N 1.288 121.273 119.950 0.060 0.000 2.045 314 F HA -0.365 4.163 4.527 0.002 0.000 0.297 314 F C 2.539 178.321 175.800 -0.030 0.000 1.114 314 F CA 1.763 59.753 58.000 -0.016 0.000 1.207 314 F CB -0.816 38.138 39.000 -0.076 0.000 0.964 314 F HN -0.204 nan 8.300 nan 0.000 0.486 315 K N 0.316 120.803 120.400 0.146 0.000 2.103 315 K HA -0.206 4.115 4.320 0.002 0.000 0.207 315 K C 1.905 178.532 176.600 0.044 0.000 1.048 315 K CA 1.658 57.985 56.287 0.067 0.000 0.930 315 K CB -0.023 32.486 32.500 0.016 0.000 0.716 315 K HN 0.210 nan 8.250 nan 0.000 0.444 316 E N 0.784 121.005 120.200 0.036 0.000 2.076 316 E HA -0.162 4.189 4.350 0.002 0.000 0.190 316 E C 2.106 178.789 176.600 0.137 0.000 0.979 316 E CA 0.584 57.027 56.400 0.072 0.000 0.807 316 E CB -0.263 29.363 29.700 -0.124 0.000 0.761 316 E HN 0.366 nan 8.360 nan 0.000 0.454 317 L N 1.134 122.317 121.223 -0.067 0.000 2.083 317 L HA -0.152 4.189 4.340 0.002 0.000 0.209 317 L C 2.274 179.130 176.870 -0.024 0.000 1.083 317 L CA 1.026 55.704 54.840 -0.270 0.000 0.752 317 L CB -0.087 41.643 42.059 -0.548 0.000 0.899 317 L HN 0.048 nan 8.230 nan 0.000 0.433 318 S N -0.692 114.979 115.700 -0.048 0.000 2.368 318 S HA -0.151 4.320 4.470 0.002 0.000 0.224 318 S C 2.014 176.429 174.600 -0.309 0.000 1.029 318 S CA 1.470 59.502 58.200 -0.281 0.000 0.988 318 S CB -0.035 63.093 63.200 -0.120 0.000 0.838 318 S HN 0.475 nan 8.310 nan 0.000 0.462 319 S N 1.557 117.214 115.700 -0.072 0.000 2.368 319 S HA 0.036 4.507 4.470 0.002 0.000 0.224 319 S C 1.788 176.416 174.600 0.047 0.000 1.029 319 S CA 0.895 59.091 58.200 -0.006 0.000 0.988 319 S CB -0.337 62.908 63.200 0.077 0.000 0.838 319 S HN 0.372 nan 8.310 nan 0.000 0.462 320 I N 0.510 121.154 120.570 0.124 0.000 2.315 320 I HA -0.140 4.031 4.170 0.002 0.000 0.248 320 I C 2.068 178.262 176.117 0.129 0.000 1.117 320 I CA 0.919 62.316 61.300 0.162 0.000 1.404 320 I CB -0.237 37.922 38.000 0.265 0.000 1.071 320 I HN 0.168 nan 8.210 nan 0.000 0.419 321 F N 0.950 120.843 119.950 -0.094 0.000 2.051 321 F HA -0.224 4.304 4.527 0.001 0.000 0.296 321 F C 2.440 178.141 175.800 -0.164 0.000 1.122 321 F CA 1.656 59.583 58.000 -0.122 0.000 1.201 321 F CB -0.710 38.095 39.000 -0.325 0.000 0.978 321 F HN -0.214 nan 8.300 nan 0.000 0.472 322 V N -0.581 119.339 119.914 0.011 0.000 2.324 322 V HA -0.334 3.787 4.120 0.002 0.000 0.250 322 V C 2.698 178.820 176.094 0.047 0.000 1.060 322 V CA 2.162 64.456 62.300 -0.010 0.000 1.042 322 V CB -1.091 30.691 31.823 -0.068 0.000 0.650 322 V HN 0.539 nan 8.190 nan 0.000 0.450 323 S N -0.766 114.969 115.700 0.059 0.000 2.387 323 S HA -0.186 4.285 4.470 0.002 0.000 0.226 323 S C 2.017 176.663 174.600 0.077 0.000 1.026 323 S CA 2.066 60.306 58.200 0.067 0.000 0.972 323 S CB -0.350 62.894 63.200 0.073 0.000 0.814 323 S HN 0.668 nan 8.310 nan 0.000 0.477 324 T N 2.830 117.438 114.554 0.090 0.000 2.867 324 T HA 0.050 4.401 4.350 0.002 0.000 0.268 324 T C 1.637 176.435 174.700 0.164 0.000 1.057 324 T CA 1.437 63.603 62.100 0.110 0.000 1.136 324 T CB -0.431 68.489 68.868 0.087 0.000 0.874 324 T HN 0.776 nan 8.240 nan 0.000 0.466 325 I N -1.502 119.127 120.570 0.099 0.000 3.883 325 I HA 0.293 4.464 4.170 0.002 0.000 0.326 325 I C 0.228 176.339 176.117 -0.010 0.000 1.283 325 I CA 0.155 61.459 61.300 0.007 0.000 1.161 325 I CB 0.082 38.027 38.000 -0.092 0.000 1.012 325 I HN -0.079 nan 8.210 nan 0.000 0.421 326 D N 2.330 122.744 120.400 0.023 0.000 2.907 326 D HA -0.121 4.520 4.640 0.002 0.000 0.226 326 D C 0.747 177.048 176.300 0.002 0.000 1.141 326 D CA 0.963 54.981 54.000 0.029 0.000 0.779 326 D CB -1.100 39.732 40.800 0.054 0.000 1.095 326 D HN 0.668 nan 8.370 nan 0.000 0.430 327 G N -0.457 108.293 108.800 -0.082 0.000 2.554 327 G HA2 0.473 4.434 3.960 0.002 0.000 0.238 327 G HA3 0.473 4.434 3.960 0.002 0.000 0.238 327 G C 0.994 175.997 174.900 0.171 0.000 1.259 327 G CA 0.136 45.192 45.100 -0.074 0.000 0.843 327 G HN 0.319 nan 8.290 nan 0.000 0.582 328 G N -0.312 108.675 108.800 0.312 0.000 2.582 328 G HA2 0.470 4.431 3.960 0.002 0.000 0.232 328 G HA3 0.470 4.431 3.960 0.002 0.000 0.232 328 G C 1.367 176.384 174.900 0.195 0.000 1.458 328 G CA 0.467 45.693 45.100 0.210 0.000 1.062 328 G HN 1.085 nan 8.290 nan 0.000 0.566 329 A N -0.787 122.109 122.820 0.127 0.000 2.167 329 A HA 0.088 4.409 4.320 0.002 0.000 0.214 329 A C 2.030 179.658 177.584 0.073 0.000 1.151 329 A CA 1.584 53.676 52.037 0.092 0.000 0.735 329 A CB -0.300 18.734 19.000 0.057 0.000 0.802 329 A HN 0.599 nan 8.150 nan 0.000 0.467 330 E N -0.766 119.475 120.200 0.067 0.000 2.158 330 E HA -0.098 4.253 4.350 0.002 0.000 0.191 330 E C 1.367 177.911 176.600 -0.094 0.000 0.982 330 E CA 0.714 57.086 56.400 -0.046 0.000 0.823 330 E CB -0.544 29.091 29.700 -0.110 0.000 0.766 330 E HN 0.640 nan 8.360 nan 0.000 0.468 331 F N 2.065 122.033 119.950 0.031 0.000 2.293 331 F HA 0.012 4.540 4.527 0.001 0.000 0.297 331 F C 2.362 178.262 175.800 0.168 0.000 1.089 331 F CA 0.927 58.974 58.000 0.079 0.000 1.377 331 F CB 0.125 39.212 39.000 0.145 0.000 1.051 331 F HN -0.041 nan 8.300 nan 0.000 0.511 332 E N 0.109 120.472 120.200 0.272 0.000 2.077 332 E HA -0.260 4.091 4.350 0.002 0.000 0.193 332 E C 2.045 178.720 176.600 0.125 0.000 0.989 332 E CA 1.200 57.713 56.400 0.188 0.000 0.800 332 E CB -0.097 29.674 29.700 0.118 0.000 0.746 332 E HN 0.260 nan 8.360 nan 0.000 0.452 333 K N 0.977 121.407 120.400 0.050 0.000 2.057 333 K HA -0.101 4.220 4.320 0.002 0.000 0.206 333 K C 2.160 178.716 176.600 -0.073 0.000 1.050 333 K CA 0.637 56.913 56.287 -0.020 0.000 0.935 333 K CB -0.112 32.355 32.500 -0.056 0.000 0.715 333 K HN 0.070 nan 8.250 nan 0.000 0.439 334 L N 0.097 121.239 121.223 -0.135 0.000 1.989 334 L HA -0.201 4.140 4.340 0.002 0.000 0.211 334 L C 1.849 178.526 176.870 -0.322 0.000 1.071 334 L CA 1.817 56.473 54.840 -0.306 0.000 0.749 334 L CB -0.298 41.462 42.059 -0.498 0.000 0.890 334 L HN 0.254 nan 8.230 nan 0.000 0.431 335 F N -0.545 119.315 119.950 -0.149 0.000 2.502 335 F HA -0.119 4.409 4.527 0.002 0.000 0.298 335 F C 2.653 178.386 175.800 -0.112 0.000 1.111 335 F CA 0.883 58.796 58.000 -0.146 0.000 1.445 335 F CB -0.196 38.734 39.000 -0.115 0.000 1.081 335 F HN 0.061 nan 8.300 nan 0.000 0.558 336 S N 0.428 116.162 115.700 0.056 0.000 2.355 336 S HA -0.132 4.339 4.470 0.002 0.000 0.222 336 S C 2.126 176.697 174.600 -0.048 0.000 1.031 336 S CA 1.062 59.268 58.200 0.011 0.000 0.993 336 S CB -0.345 62.854 63.200 -0.001 0.000 0.859 336 S HN 0.260 nan 8.310 nan 0.000 0.453 337 I N 1.375 121.889 120.570 -0.094 0.000 2.208 337 I HA -0.202 3.969 4.170 0.002 0.000 0.245 337 I C 1.962 177.987 176.117 -0.154 0.000 1.097 337 I CA 1.161 62.384 61.300 -0.128 0.000 1.363 337 I CB -0.347 37.554 38.000 -0.165 0.000 1.051 337 I HN 0.272 nan 8.210 nan 0.000 0.413 338 I N -0.255 120.201 120.570 -0.191 0.000 2.163 338 I HA -0.324 3.847 4.170 0.002 0.000 0.240 338 I C 2.658 178.665 176.117 -0.184 0.000 1.081 338 I CA 1.239 62.407 61.300 -0.220 0.000 1.353 338 I CB -0.493 37.328 38.000 -0.298 0.000 1.054 338 I HN 0.348 nan 8.210 nan 0.000 0.407 339 C N 0.855 120.096 119.300 -0.098 0.000 2.432 339 C HA -0.132 4.329 4.460 0.002 0.000 0.277 339 C C 2.768 177.686 174.990 -0.119 0.000 1.249 339 C CA 0.480 59.442 59.018 -0.094 0.000 1.725 339 C CB -0.804 26.948 27.740 0.019 0.000 2.028 339 C HN 0.422 nan 8.230 nan 0.000 0.477 340 I N 0.301 120.821 120.570 -0.083 0.000 2.194 340 I HA -0.231 3.940 4.170 0.002 0.000 0.246 340 I C 2.359 178.421 176.117 -0.091 0.000 1.093 340 I CA 1.338 62.595 61.300 -0.070 0.000 1.355 340 I CB -0.362 37.602 38.000 -0.059 0.000 1.046 340 I HN 0.246 nan 8.210 nan 0.000 0.413 341 L N -0.106 121.042 121.223 -0.125 0.000 2.056 341 L HA -0.147 4.194 4.340 0.002 0.000 0.207 341 L C 2.303 179.073 176.870 -0.166 0.000 1.078 341 L CA 1.763 56.526 54.840 -0.129 0.000 0.749 341 L CB -0.947 41.026 42.059 -0.142 0.000 0.901 341 L HN 0.219 nan 8.230 nan 0.000 0.433 342 L N -1.255 119.783 121.223 -0.307 0.000 2.275 342 L HA -0.155 4.186 4.340 0.002 0.000 0.215 342 L C 2.313 178.997 176.870 -0.310 0.000 1.119 342 L CA 0.763 55.292 54.840 -0.518 0.000 0.790 342 L CB -0.298 41.064 42.059 -1.161 0.000 0.919 342 L HN 0.199 nan 8.230 nan 0.000 0.443 343 R N -0.652 119.758 120.500 -0.150 0.000 2.317 343 R HA -0.017 4.324 4.340 0.002 0.000 0.208 343 R C 2.411 178.829 176.300 0.195 0.000 0.914 343 R CA 0.653 56.782 56.100 0.048 0.000 1.060 343 R CB 0.185 30.471 30.300 -0.023 0.000 1.015 343 R HN 0.384 nan 8.270 nan 0.000 0.498 344 S N 0.141 115.903 115.700 0.103 0.000 2.370 344 S HA -0.156 4.315 4.470 0.002 0.000 0.226 344 S C 1.930 176.592 174.600 0.104 0.000 1.033 344 S CA 1.276 59.521 58.200 0.075 0.000 1.011 344 S CB -0.026 63.179 63.200 0.009 0.000 0.852 344 S HN 0.303 nan 8.310 nan 0.000 0.457 345 A N -0.418 122.475 122.820 0.122 0.000 2.235 345 A HA 0.372 4.693 4.320 0.002 0.000 0.208 345 A C 0.375 177.927 177.584 -0.054 0.000 1.172 345 A CA -0.147 51.888 52.037 -0.003 0.000 0.786 345 A CB -0.495 18.448 19.000 -0.095 0.000 0.804 345 A HN 0.599 nan 8.150 nan 0.000 0.479 346 Y N 0.000 120.317 120.300 0.028 0.000 2.660 346 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 346 Y CA 0.000 58.120 58.100 0.033 0.000 1.940 346 Y CB 0.000 38.496 38.460 0.060 0.000 1.050 346 Y HN 0.000 nan 8.280 nan 0.000 0.758