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 1iv1_1_C DATA FIRST_RESID 202 DATA SEQUENCE RIGYGEDSHR LEEGRPLYLC GLLIPSPVGA LAHSDGDAAL HALTDALLSA DATA SEQUENCE YGLGDIGLLF PDTDPRWRGE RSEVFLREAL RLVEARGAKL LQASLVLTLD DATA SEQUENCE RPKLGPHRKA LVDSLSRLLR LPQDRIGLTF KTSEGLAPSH VQARAVVLLD 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 202 R HA 0.000 nan 4.340 nan 0.000 0.208 202 R C 0.000 176.289 176.300 -0.018 0.000 0.893 202 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 202 R CB 0.000 30.218 30.300 -0.137 0.000 0.687 203 I N 0.589 121.146 120.570 -0.021 0.000 2.740 203 I HA 0.819 4.989 4.170 0.000 0.000 0.303 203 I C -0.648 175.487 176.117 0.031 0.000 1.044 203 I CA -0.470 60.840 61.300 0.016 0.000 1.064 203 I CB 2.358 40.367 38.000 0.015 0.000 1.249 203 I HN 0.752 nan 8.210 nan 0.000 0.433 204 G N 4.642 113.485 108.800 0.071 0.000 2.719 204 G HA2 0.474 4.434 3.960 0.000 0.000 0.298 204 G HA3 0.474 4.434 3.960 0.000 0.000 0.298 204 G C -2.531 172.459 174.900 0.151 0.000 1.411 204 G CA -0.344 44.812 45.100 0.095 0.000 0.991 204 G HN 0.522 nan 8.290 nan 0.000 0.509 205 Y N 0.963 121.273 120.300 0.016 0.000 2.391 205 Y HA 0.725 5.275 4.550 0.000 0.000 0.341 205 Y C 0.069 175.982 175.900 0.021 0.000 0.965 205 Y CA -0.551 57.559 58.100 0.016 0.000 1.067 205 Y CB 2.248 40.713 38.460 0.007 0.000 1.199 205 Y HN 0.852 nan 8.280 nan 0.000 0.450 206 G N 4.350 112.737 108.800 -0.688 0.000 2.659 206 G HA2 0.631 4.591 3.960 0.000 0.000 0.296 206 G HA3 0.631 4.591 3.960 0.000 0.000 0.296 206 G C -1.877 172.706 174.900 -0.529 0.000 1.369 206 G CA -0.945 43.887 45.100 -0.448 0.000 0.937 206 G HN 0.597 nan 8.290 nan 0.000 0.485 207 E N -0.288 119.738 120.200 -0.290 0.000 2.367 207 E HA 0.532 4.882 4.350 0.000 0.000 0.273 207 E C -1.807 174.746 176.600 -0.079 0.000 0.903 207 E CA -0.781 55.507 56.400 -0.186 0.000 0.764 207 E CB 3.142 32.770 29.700 -0.121 0.000 1.252 207 E HN 0.424 nan 8.360 nan 0.000 0.446 208 D N 0.273 120.648 120.400 -0.042 0.000 2.655 208 D HA 0.430 5.070 4.640 0.000 0.000 0.229 208 D C -1.810 174.458 176.300 -0.053 0.000 1.229 208 D CA -0.347 53.630 54.000 -0.038 0.000 0.807 208 D CB 1.978 42.820 40.800 0.070 0.000 1.514 208 D HN 0.340 nan 8.370 nan 0.000 0.444 209 S N 2.054 117.664 115.700 -0.151 0.000 2.546 209 S HA 0.611 5.081 4.470 0.000 0.000 0.272 209 S C -1.666 172.827 174.600 -0.178 0.000 1.140 209 S CA -0.738 57.420 58.200 -0.071 0.000 0.920 209 S CB 1.339 64.519 63.200 -0.034 0.000 1.083 209 S HN 0.459 nan 8.310 nan 0.000 0.476 210 H N 1.517 120.691 119.070 0.174 0.000 2.717 210 H HA 0.444 5.000 4.556 0.000 0.000 0.366 210 H C -0.206 175.169 175.328 0.077 0.000 1.132 210 H CA -0.673 55.458 56.048 0.139 0.000 1.180 210 H CB 1.910 31.721 29.762 0.082 0.000 1.678 210 H HN 0.774 nan 8.280 nan 0.000 0.537 211 R N 2.466 123.000 120.500 0.057 0.000 2.570 211 R HA 0.161 4.501 4.340 0.000 0.000 0.277 211 R C -0.665 175.534 176.300 -0.168 0.000 1.039 211 R CA -0.245 55.633 56.100 -0.370 0.000 1.065 211 R CB 0.241 30.391 30.300 -0.251 0.000 0.964 211 R HN 0.422 nan 8.270 nan 0.000 0.428 212 L N 3.658 124.754 121.223 -0.211 0.000 2.307 212 L HA 0.368 4.708 4.340 0.000 0.000 0.282 212 L C 0.029 176.848 176.870 -0.085 0.000 1.051 212 L CA -0.211 54.571 54.840 -0.096 0.000 0.804 212 L CB 1.641 43.659 42.059 -0.068 0.000 1.197 212 L HN 0.675 nan 8.230 nan 0.000 0.431 213 E N 1.342 121.510 120.200 -0.053 0.000 2.256 213 E HA 0.294 4.644 4.350 0.000 0.000 0.267 213 E C -1.110 175.468 176.600 -0.036 0.000 0.892 213 E CA -0.801 55.575 56.400 -0.040 0.000 0.775 213 E CB 1.916 31.602 29.700 -0.023 0.000 1.207 213 E HN 0.445 nan 8.360 nan 0.000 0.420 214 E N 0.274 120.456 120.200 -0.030 0.000 2.384 214 E HA 0.249 4.599 4.350 0.000 0.000 0.266 214 E C 0.666 177.249 176.600 -0.028 0.000 1.012 214 E CA 1.408 57.790 56.400 -0.029 0.000 0.901 214 E CB 0.685 30.371 29.700 -0.022 0.000 0.967 214 E HN 0.753 nan 8.360 nan 0.000 0.435 215 G N 3.286 112.066 108.800 -0.034 0.000 2.217 215 G HA2 -0.289 3.671 3.960 0.000 0.000 0.246 215 G HA3 -0.289 3.671 3.960 0.000 0.000 0.246 215 G C 0.094 174.972 174.900 -0.036 0.000 0.990 215 G CA -0.086 44.995 45.100 -0.031 0.000 0.627 215 G HN 0.457 nan 8.290 nan 0.000 0.522 216 R N 0.898 121.373 120.500 -0.041 0.000 2.536 216 R HA 0.498 4.838 4.340 0.000 0.000 0.279 216 R C -2.711 173.534 176.300 -0.091 0.000 1.001 216 R CA -1.830 54.244 56.100 -0.043 0.000 1.027 216 R CB 0.874 31.161 30.300 -0.021 0.000 1.096 216 R HN 0.090 nan 8.270 nan 0.000 0.502 217 P HA 0.030 nan 4.420 nan 0.000 0.271 217 P C -0.867 176.193 177.300 -0.401 0.000 1.216 217 P CA -0.391 62.532 63.100 -0.296 0.000 0.776 217 P CB 0.485 31.977 31.700 -0.346 0.000 0.881 218 L N 4.836 125.779 121.223 -0.467 0.000 2.282 218 L HA 0.431 4.771 4.340 0.000 0.000 0.288 218 L C -1.388 175.155 176.870 -0.545 0.000 1.033 218 L CA -0.431 54.184 54.840 -0.375 0.000 0.807 218 L CB -0.015 41.903 42.059 -0.235 0.000 1.209 218 L HN 0.225 nan 8.230 nan 0.000 0.423 219 Y N 5.858 126.096 120.300 -0.104 0.000 2.328 219 Y HA 0.676 5.226 4.550 0.000 0.000 0.336 219 Y C -0.603 175.229 175.900 -0.112 0.000 0.960 219 Y CA -0.613 57.422 58.100 -0.109 0.000 1.134 219 Y CB 1.516 39.912 38.460 -0.106 0.000 1.166 219 Y HN 0.425 nan 8.280 nan 0.000 0.464 220 L N 2.268 123.508 121.223 0.028 0.000 2.431 220 L HA 0.389 4.729 4.340 0.000 0.000 0.266 220 L C -0.145 176.734 176.870 0.016 0.000 0.978 220 L CA -0.974 53.867 54.840 0.001 0.000 0.822 220 L CB 2.099 44.138 42.059 -0.032 0.000 1.310 220 L HN 0.889 nan 8.230 nan 0.000 0.409 221 C N 2.611 121.922 119.300 0.018 0.000 4.274 221 C HA -0.153 4.307 4.460 0.000 0.000 0.297 221 C C 1.514 176.512 174.990 0.013 0.000 1.446 221 C CA 0.744 59.777 59.018 0.025 0.000 2.016 221 C CB -2.532 25.240 27.740 0.054 0.000 1.273 221 C HN 1.375 nan 8.230 nan 0.000 0.782 222 G N -1.453 107.348 108.800 0.002 0.000 2.176 222 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 222 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 222 G C -0.110 174.807 174.900 0.029 0.000 0.979 222 G CA 0.382 45.474 45.100 -0.013 0.000 0.641 222 G HN 0.748 nan 8.290 nan 0.000 0.530 223 L N 0.891 122.147 121.223 0.055 0.000 2.325 223 L HA 0.572 4.912 4.340 0.000 0.000 0.278 223 L C 0.720 177.645 176.870 0.092 0.000 1.023 223 L CA -1.184 53.689 54.840 0.056 0.000 0.811 223 L CB 1.656 43.715 42.059 -0.001 0.000 1.249 223 L HN 0.060 nan 8.230 nan 0.000 0.431 224 L N 4.742 126.011 121.223 0.078 0.000 2.418 224 L HA 0.247 4.587 4.340 0.000 0.000 0.274 224 L C -0.607 176.130 176.870 -0.223 0.000 1.135 224 L CA 0.168 54.935 54.840 -0.122 0.000 0.870 224 L CB 0.556 42.581 42.059 -0.057 0.000 1.154 224 L HN 0.410 nan 8.230 nan 0.000 0.462 225 I N 7.619 127.995 120.570 -0.323 0.000 2.354 225 I HA 0.332 4.502 4.170 0.000 0.000 0.286 225 I C -2.062 173.875 176.117 -0.299 0.000 1.007 225 I CA -2.571 58.489 61.300 -0.400 0.000 1.167 225 I CB 1.191 38.911 38.000 -0.466 0.000 1.320 225 I HN 0.363 nan 8.210 nan 0.000 0.458 226 P HA 0.072 nan 4.420 nan 0.000 0.262 226 P C -0.160 177.081 177.300 -0.099 0.000 1.182 226 P CA 0.567 63.597 63.100 -0.117 0.000 0.761 226 P CB 0.646 32.325 31.700 -0.034 0.000 0.795 227 S N 3.151 118.794 115.700 -0.095 0.000 2.586 227 S HA 0.421 4.891 4.470 0.000 0.000 0.277 227 S C -2.312 172.245 174.600 -0.072 0.000 1.131 227 S CA -0.900 57.250 58.200 -0.083 0.000 0.848 227 S CB 0.821 63.950 63.200 -0.119 0.000 1.091 227 S HN 0.220 nan 8.310 nan 0.000 0.453 228 P HA 0.161 nan 4.420 nan 0.000 0.231 228 P C 0.329 177.598 177.300 -0.050 0.000 1.168 228 P CA 0.593 63.666 63.100 -0.045 0.000 0.779 228 P CB -0.200 31.480 31.700 -0.032 0.000 0.844 229 V N -3.749 116.129 119.914 -0.060 0.000 2.914 229 V HA 0.982 5.102 4.120 0.000 0.000 0.314 229 V C -0.322 175.724 176.094 -0.080 0.000 1.084 229 V CA -0.653 61.611 62.300 -0.060 0.000 0.963 229 V CB 1.738 33.532 31.823 -0.049 0.000 1.025 229 V HN 0.132 nan 8.190 nan 0.000 0.432 230 G N 0.732 109.488 108.800 -0.073 0.000 2.695 230 G HA2 0.805 4.765 3.960 0.000 0.000 0.290 230 G HA3 0.805 4.765 3.960 0.000 0.000 0.290 230 G C -0.636 174.235 174.900 -0.049 0.000 1.410 230 G CA -0.453 44.597 45.100 -0.084 0.000 0.844 230 G HN 1.548 nan 8.290 nan 0.000 0.478 231 A N -0.187 122.610 122.820 -0.038 0.000 2.425 231 A HA 0.521 4.842 4.320 0.000 0.000 0.249 231 A C 0.236 177.817 177.584 -0.005 0.000 1.084 231 A CA -0.248 51.775 52.037 -0.023 0.000 0.781 231 A CB 0.445 19.405 19.000 -0.068 0.000 1.019 231 A HN 1.642 nan 8.150 nan 0.000 0.490 232 L N 2.668 123.895 121.223 0.006 0.000 2.282 232 L HA 0.683 5.023 4.340 0.000 0.000 0.287 232 L C -0.032 176.872 176.870 0.057 0.000 1.075 232 L CA 0.324 55.186 54.840 0.036 0.000 0.839 232 L CB 0.191 42.267 42.059 0.027 0.000 1.219 232 L HN 0.836 nan 8.230 nan 0.000 0.434 233 A N 2.782 125.652 122.820 0.082 0.000 2.587 233 A HA 0.540 4.860 4.320 0.000 0.000 0.293 233 A C -0.365 177.385 177.584 0.276 0.000 1.087 233 A CA -0.659 51.434 52.037 0.093 0.000 0.692 233 A CB 0.868 19.822 19.000 -0.076 0.000 1.291 233 A HN 0.714 nan 8.150 nan 0.000 0.407 234 H N 0.423 119.529 119.070 0.061 0.000 2.547 234 H HA 0.178 4.734 4.556 0.000 0.000 0.266 234 H C 1.353 176.730 175.328 0.082 0.000 0.988 234 H CA 0.760 56.847 56.048 0.066 0.000 1.147 234 H CB -0.029 29.774 29.762 0.068 0.000 1.365 234 H HN 0.676 nan 8.280 nan 0.000 0.589 235 S N -0.185 115.636 115.700 0.203 0.000 2.753 235 S HA 0.165 4.635 4.470 0.000 0.000 0.302 235 S C 0.807 175.463 174.600 0.093 0.000 1.104 235 S CA -0.310 58.001 58.200 0.185 0.000 0.968 235 S CB 1.449 64.814 63.200 0.276 0.000 1.278 235 S HN 0.172 nan 8.310 nan 0.000 0.549 236 D N -1.255 119.175 120.400 0.051 0.000 2.340 236 D HA 0.223 4.863 4.640 0.000 0.000 0.220 236 D C 1.310 177.601 176.300 -0.016 0.000 1.039 236 D CA 0.481 54.469 54.000 -0.021 0.000 0.866 236 D CB -0.877 39.762 40.800 -0.269 0.000 0.913 236 D HN 1.206 nan 8.370 nan 0.000 0.523 237 G N 0.840 109.530 108.800 -0.184 0.000 2.203 237 G HA2 -0.312 3.648 3.960 0.000 0.000 0.263 237 G HA3 -0.312 3.648 3.960 0.000 0.000 0.263 237 G C -0.078 174.599 174.900 -0.372 0.000 1.012 237 G CA 0.221 45.003 45.100 -0.530 0.000 0.749 237 G HN 0.507 nan 8.290 nan 0.000 0.512 238 D N 0.666 120.808 120.400 -0.430 0.000 2.441 238 D HA 0.506 5.146 4.640 0.000 0.000 0.243 238 D C 1.751 177.787 176.300 -0.441 0.000 1.257 238 D CA 0.621 54.417 54.000 -0.340 0.000 1.027 238 D CB 0.138 40.788 40.800 -0.250 0.000 1.084 238 D HN 0.433 nan 8.370 nan 0.000 0.514 239 A N 3.920 126.686 122.820 -0.091 0.000 1.903 239 A HA -0.237 4.083 4.320 0.000 0.000 0.219 239 A C 2.193 179.798 177.584 0.034 0.000 1.191 239 A CA 2.205 54.285 52.037 0.072 0.000 0.638 239 A CB -0.562 18.508 19.000 0.117 0.000 0.823 239 A HN 0.592 nan 8.150 nan 0.000 0.451 240 A N -0.413 122.413 122.820 0.011 0.000 1.845 240 A HA -0.072 4.248 4.320 0.000 0.000 0.215 240 A C 2.205 179.808 177.584 0.032 0.000 1.195 240 A CA 1.623 53.678 52.037 0.031 0.000 0.616 240 A CB -0.711 18.312 19.000 0.040 0.000 0.832 240 A HN 0.489 nan 8.150 nan 0.000 0.443 241 L N -1.482 119.745 121.223 0.007 0.000 2.093 241 L HA -0.191 4.149 4.340 0.000 0.000 0.208 241 L C 2.561 179.528 176.870 0.161 0.000 1.085 241 L CA 1.550 56.420 54.840 0.049 0.000 0.755 241 L CB -0.919 41.151 42.059 0.018 0.000 0.904 241 L HN 0.578 nan 8.230 nan 0.000 0.435 242 H N -0.438 118.680 119.070 0.080 0.000 2.321 242 H HA -0.128 4.428 4.556 0.000 0.000 0.300 242 H C 2.362 177.711 175.328 0.035 0.000 1.087 242 H CA 0.832 56.933 56.048 0.088 0.000 1.319 242 H CB 0.120 29.969 29.762 0.145 0.000 1.379 242 H HN 0.382 nan 8.280 nan 0.000 0.501 243 A N 1.038 123.940 122.820 0.137 0.000 1.933 243 A HA -0.120 4.200 4.320 0.000 0.000 0.218 243 A C 2.394 179.979 177.584 0.001 0.000 1.175 243 A CA 1.031 53.080 52.037 0.020 0.000 0.628 243 A CB -0.679 18.304 19.000 -0.028 0.000 0.814 243 A HN 0.256 nan 8.150 nan 0.000 0.444 244 L N -0.835 120.407 121.223 0.032 0.000 2.046 244 L HA -0.159 4.181 4.340 0.000 0.000 0.208 244 L C 2.822 179.716 176.870 0.041 0.000 1.077 244 L CA 1.759 56.616 54.840 0.028 0.000 0.747 244 L CB -0.862 41.218 42.059 0.035 0.000 0.896 244 L HN 0.341 nan 8.230 nan 0.000 0.432 245 T N -1.007 113.587 114.554 0.067 0.000 2.684 245 T HA -0.213 4.137 4.350 0.000 0.000 0.267 245 T C 1.479 176.220 174.700 0.068 0.000 1.036 245 T CA 1.654 63.799 62.100 0.076 0.000 1.148 245 T CB -0.273 68.654 68.868 0.099 0.000 0.863 245 T HN 0.278 nan 8.240 nan 0.000 0.436 246 D N 0.984 121.412 120.400 0.047 0.000 2.117 246 D HA -0.006 4.634 4.640 0.000 0.000 0.197 246 D C 2.311 178.619 176.300 0.013 0.000 0.987 246 D CA 1.204 55.215 54.000 0.018 0.000 0.829 246 D CB -0.465 40.327 40.800 -0.014 0.000 0.961 246 D HN 0.390 nan 8.370 nan 0.000 0.460 247 A N 0.319 123.138 122.820 -0.001 0.000 1.902 247 A HA -0.128 4.192 4.320 0.000 0.000 0.217 247 A C 2.392 180.012 177.584 0.059 0.000 1.181 247 A CA 0.933 52.977 52.037 0.011 0.000 0.623 247 A CB -0.768 18.227 19.000 -0.008 0.000 0.818 247 A HN 0.229 nan 8.150 nan 0.000 0.443 248 L N -0.619 120.644 121.223 0.067 0.000 2.017 248 L HA -0.203 4.138 4.340 0.000 0.000 0.208 248 L C 2.602 179.548 176.870 0.126 0.000 1.073 248 L CA 1.317 56.215 54.840 0.098 0.000 0.745 248 L CB -0.559 41.545 42.059 0.075 0.000 0.894 248 L HN 0.387 nan 8.230 nan 0.000 0.432 249 L N -1.269 120.009 121.223 0.092 0.000 2.083 249 L HA -0.212 4.128 4.340 0.000 0.000 0.209 249 L C 2.798 179.728 176.870 0.100 0.000 1.083 249 L CA 1.245 56.137 54.840 0.086 0.000 0.752 249 L CB -0.619 41.466 42.059 0.044 0.000 0.899 249 L HN 0.237 nan 8.230 nan 0.000 0.433 250 S N -0.103 115.643 115.700 0.077 0.000 2.399 250 S HA -0.145 4.325 4.470 0.000 0.000 0.231 250 S C 2.070 176.710 174.600 0.066 0.000 1.022 250 S CA 1.110 59.347 58.200 0.063 0.000 0.983 250 S CB -0.092 63.142 63.200 0.056 0.000 0.803 250 S HN 0.443 nan 8.310 nan 0.000 0.480 251 A N -0.967 121.914 122.820 0.102 0.000 2.121 251 A HA 0.075 4.395 4.320 0.000 0.000 0.218 251 A C 1.247 178.768 177.584 -0.104 0.000 1.154 251 A CA 1.017 53.080 52.037 0.042 0.000 0.679 251 A CB -0.454 18.620 19.000 0.124 0.000 0.795 251 A HN 0.709 nan 8.150 nan 0.000 0.458 252 Y N -1.521 118.787 120.300 0.012 0.000 2.675 252 Y HA 0.373 4.923 4.550 -0.000 0.000 0.248 252 Y C 1.529 177.430 175.900 0.001 0.000 1.161 252 Y CA -0.185 57.919 58.100 0.007 0.000 1.203 252 Y CB 0.392 38.857 38.460 0.008 0.000 1.262 252 Y HN 0.355 nan 8.280 nan 0.000 0.544 253 G N 1.181 110.032 108.800 0.086 0.000 2.321 253 G HA2 -0.318 3.642 3.960 0.000 0.000 0.287 253 G HA3 -0.318 3.642 3.960 0.000 0.000 0.287 253 G C 0.930 175.859 174.900 0.047 0.000 1.018 253 G CA 0.822 45.951 45.100 0.048 0.000 0.855 253 G HN 0.499 nan 8.290 nan 0.000 0.507 254 L N -0.692 120.568 121.223 0.062 0.000 2.551 254 L HA 0.304 4.644 4.340 0.000 0.000 0.228 254 L C 2.012 178.865 176.870 -0.029 0.000 1.153 254 L CA 1.005 55.855 54.840 0.018 0.000 0.851 254 L CB -0.620 41.449 42.059 0.016 0.000 0.959 254 L HN 1.026 nan 8.230 nan 0.000 0.451 255 G N 0.740 109.528 108.800 -0.021 0.000 2.460 255 G HA2 -0.173 3.787 3.960 0.000 0.000 0.207 255 G HA3 -0.173 3.787 3.960 0.000 0.000 0.207 255 G C -1.377 173.494 174.900 -0.049 0.000 1.170 255 G CA -0.084 44.988 45.100 -0.047 0.000 1.151 255 G HN 0.397 nan 8.290 nan 0.000 0.575 256 D N -1.569 118.781 120.400 -0.084 0.000 2.677 256 D HA 0.554 5.194 4.640 0.000 0.000 0.298 256 D C 1.529 177.757 176.300 -0.120 0.000 1.250 256 D CA -0.075 53.882 54.000 -0.072 0.000 0.888 256 D CB 0.158 40.926 40.800 -0.055 0.000 1.397 256 D HN 1.282 nan 8.370 nan 0.000 0.461 257 I N -2.426 118.098 120.570 -0.076 0.000 2.493 257 I HA 0.146 4.316 4.170 0.000 0.000 0.254 257 I C 1.826 177.842 176.117 -0.169 0.000 1.160 257 I CA 1.213 62.471 61.300 -0.070 0.000 1.445 257 I CB -0.665 37.287 38.000 -0.080 0.000 1.086 257 I HN 0.438 nan 8.210 nan 0.000 0.433 258 G N 2.064 110.780 108.800 -0.140 0.000 2.418 258 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 258 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 258 G C 1.609 176.426 174.900 -0.140 0.000 1.158 258 G CA 1.042 46.069 45.100 -0.123 0.000 0.771 258 G HN 0.407 nan 8.290 nan 0.000 0.545 259 L N 0.005 121.132 121.223 -0.160 0.000 2.044 259 L HA 0.238 4.578 4.340 0.000 0.000 0.205 259 L C 2.511 179.210 176.870 -0.284 0.000 1.075 259 L CA 1.380 56.116 54.840 -0.174 0.000 0.747 259 L CB -0.224 41.746 42.059 -0.148 0.000 0.903 259 L HN 0.174 nan 8.230 nan 0.000 0.435 260 L N -1.985 118.940 121.223 -0.497 0.000 2.307 260 L HA 0.055 4.395 4.340 0.000 0.000 0.211 260 L C 0.249 176.394 176.870 -1.209 0.000 1.099 260 L CA 0.210 54.511 54.840 -0.898 0.000 0.816 260 L CB 0.059 41.330 42.059 -1.314 0.000 0.952 260 L HN 0.149 nan 8.230 nan 0.000 0.455 261 F N 0.286 119.928 119.950 -0.515 0.000 2.679 261 F HA 0.336 4.863 4.527 0.000 0.000 0.354 261 F C -2.171 173.407 175.800 -0.369 0.000 1.423 261 F CA -2.595 54.960 58.000 -0.742 0.000 1.141 261 F CB -0.188 38.022 39.000 -1.317 0.000 1.168 261 F HN -0.121 nan 8.300 nan 0.000 0.530 262 P HA 0.130 nan 4.420 nan 0.000 0.277 262 P C 0.208 177.572 177.300 0.107 0.000 1.240 262 P CA -0.177 62.930 63.100 0.013 0.000 0.798 262 P CB 1.441 33.148 31.700 0.012 0.000 0.979 263 D N 0.011 120.467 120.400 0.093 0.000 2.378 263 D HA -0.091 4.549 4.640 0.000 0.000 0.227 263 D C 1.149 177.511 176.300 0.104 0.000 1.012 263 D CA 0.821 54.897 54.000 0.126 0.000 0.905 263 D CB -0.935 39.943 40.800 0.130 0.000 0.895 263 D HN 0.411 nan 8.370 nan 0.000 0.532 264 T N -2.131 112.476 114.554 0.087 0.000 3.035 264 T HA -0.116 4.234 4.350 0.000 0.000 0.268 264 T C 0.663 175.405 174.700 0.069 0.000 1.109 264 T CA 0.262 62.401 62.100 0.066 0.000 1.119 264 T CB 0.042 68.940 68.868 0.049 0.000 0.900 264 T HN -0.044 nan 8.240 nan 0.000 0.503 265 D N 2.008 122.473 120.400 0.109 0.000 2.427 265 D HA 0.317 4.957 4.640 0.000 0.000 0.226 265 D C -1.911 174.416 176.300 0.044 0.000 1.076 265 D CA -2.805 51.254 54.000 0.098 0.000 0.849 265 D CB 1.895 42.827 40.800 0.219 0.000 1.052 265 D HN -0.105 nan 8.370 nan 0.000 0.515 266 P HA -0.178 nan 4.420 nan 0.000 0.218 266 P C 1.093 178.311 177.300 -0.137 0.000 1.152 266 P CA 1.286 64.356 63.100 -0.051 0.000 0.857 266 P CB 0.253 31.916 31.700 -0.062 0.000 0.787 267 R N -2.252 118.050 120.500 -0.331 0.000 2.148 267 R HA -0.085 4.255 4.340 0.000 0.000 0.227 267 R C 2.025 178.019 176.300 -0.509 0.000 1.103 267 R CA 1.470 57.209 56.100 -0.603 0.000 0.983 267 R CB -0.571 29.088 30.300 -1.068 0.000 0.874 267 R HN 0.393 nan 8.270 nan 0.000 0.451 268 W N 0.421 121.833 121.300 0.187 0.000 2.872 268 W HA 0.203 4.863 4.660 -0.000 0.000 0.266 268 W C 0.826 177.510 176.519 0.275 0.000 1.276 268 W CA -1.047 56.488 57.345 0.317 0.000 1.471 268 W CB 0.324 29.961 29.460 0.295 0.000 1.071 268 W HN -0.144 nan 8.180 nan 0.000 0.619 269 R N 1.232 121.916 120.500 0.307 0.000 2.522 269 R HA 0.244 4.584 4.340 0.000 0.000 0.284 269 R C 1.314 177.722 176.300 0.179 0.000 1.032 269 R CA 1.363 57.594 56.100 0.219 0.000 1.049 269 R CB 0.275 30.649 30.300 0.124 0.000 0.956 269 R HN 0.295 nan 8.270 nan 0.000 0.422 270 G N 2.657 111.559 108.800 0.171 0.000 2.245 270 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 270 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 270 G C -0.087 174.865 174.900 0.087 0.000 0.985 270 G CA 0.333 45.495 45.100 0.105 0.000 0.625 270 G HN 0.622 nan 8.290 nan 0.000 0.536 271 E N 1.068 121.361 120.200 0.156 0.000 2.383 271 E HA 0.308 4.658 4.350 0.000 0.000 0.264 271 E C 1.017 177.498 176.600 -0.198 0.000 1.050 271 E CA -0.419 55.974 56.400 -0.010 0.000 0.896 271 E CB 0.464 30.177 29.700 0.020 0.000 0.982 271 E HN 0.485 nan 8.360 nan 0.000 0.424 272 R N 0.917 121.240 120.500 -0.295 0.000 2.623 272 R HA 0.038 4.378 4.340 0.000 0.000 0.271 272 R C 1.399 177.330 176.300 -0.615 0.000 1.043 272 R CA -0.072 55.811 56.100 -0.362 0.000 1.083 272 R CB 0.270 30.385 30.300 -0.308 0.000 0.974 272 R HN 0.472 nan 8.270 nan 0.000 0.436 273 S N 1.630 117.086 115.700 -0.407 0.000 2.402 273 S HA -0.229 4.241 4.470 0.000 0.000 0.233 273 S C 1.632 176.001 174.600 -0.385 0.000 1.030 273 S CA 1.658 59.670 58.200 -0.312 0.000 1.003 273 S CB -0.158 63.071 63.200 0.047 0.000 0.813 273 S HN 0.723 nan 8.310 nan 0.000 0.477 274 E N 0.853 120.872 120.200 -0.301 0.000 2.265 274 E HA -0.127 4.223 4.350 0.000 0.000 0.196 274 E C 1.690 178.126 176.600 -0.274 0.000 0.996 274 E CA 0.814 57.084 56.400 -0.217 0.000 0.832 274 E CB -0.021 29.587 29.700 -0.152 0.000 0.756 274 E HN 0.324 nan 8.360 nan 0.000 0.491 275 V N 0.577 120.222 119.914 -0.448 0.000 2.358 275 V HA -0.220 3.900 4.120 0.000 0.000 0.246 275 V C 1.827 177.681 176.094 -0.399 0.000 1.047 275 V CA 1.563 63.644 62.300 -0.365 0.000 1.035 275 V CB -0.563 31.046 31.823 -0.357 0.000 0.658 275 V HN 0.307 nan 8.190 nan 0.000 0.452 276 F N -0.387 119.285 119.950 -0.463 0.000 2.146 276 F HA -0.063 4.464 4.527 0.000 0.000 0.298 276 F C 2.063 177.508 175.800 -0.593 0.000 1.096 276 F CA 0.960 58.315 58.000 -1.075 0.000 1.275 276 F CB -1.318 36.921 39.000 -1.268 0.000 1.008 276 F HN 0.113 nan 8.300 nan 0.000 0.480 277 L N 0.674 121.801 121.223 -0.162 0.000 2.017 277 L HA -0.154 4.186 4.340 0.000 0.000 0.208 277 L C 2.446 179.288 176.870 -0.047 0.000 1.073 277 L CA 1.764 56.568 54.840 -0.060 0.000 0.745 277 L CB -0.532 41.507 42.059 -0.033 0.000 0.894 277 L HN -0.025 nan 8.230 nan 0.000 0.432 278 R N -0.658 119.802 120.500 -0.066 0.000 2.096 278 R HA -0.194 4.146 4.340 0.000 0.000 0.235 278 R C 2.232 178.541 176.300 0.016 0.000 1.127 278 R CA 1.390 57.477 56.100 -0.021 0.000 0.968 278 R CB -0.308 29.979 30.300 -0.023 0.000 0.861 278 R HN 0.436 nan 8.270 nan 0.000 0.440 279 E N 0.945 121.155 120.200 0.016 0.000 2.072 279 E HA -0.111 4.239 4.350 0.000 0.000 0.191 279 E C 1.803 178.481 176.600 0.129 0.000 0.985 279 E CA 1.541 58.010 56.400 0.116 0.000 0.801 279 E CB -0.153 29.650 29.700 0.171 0.000 0.750 279 E HN 0.288 nan 8.360 nan 0.000 0.452 280 A N 0.513 123.410 122.820 0.128 0.000 1.908 280 A HA -0.151 4.169 4.320 0.000 0.000 0.218 280 A C 2.315 179.925 177.584 0.042 0.000 1.181 280 A CA 1.538 53.645 52.037 0.115 0.000 0.627 280 A CB -0.810 18.263 19.000 0.121 0.000 0.818 280 A HN 0.353 nan 8.150 nan 0.000 0.445 281 L N -1.198 120.041 121.223 0.027 0.000 2.046 281 L HA -0.184 4.156 4.340 0.000 0.000 0.208 281 L C 2.747 179.613 176.870 -0.008 0.000 1.077 281 L CA 1.749 56.593 54.840 0.006 0.000 0.747 281 L CB -0.431 41.633 42.059 0.008 0.000 0.896 281 L HN 0.451 nan 8.230 nan 0.000 0.432 282 R N 0.372 120.880 120.500 0.013 0.000 2.094 282 R HA -0.212 4.129 4.340 0.000 0.000 0.239 282 R C 2.333 178.623 176.300 -0.016 0.000 1.137 282 R CA 1.714 57.821 56.100 0.012 0.000 0.943 282 R CB -0.335 29.995 30.300 0.049 0.000 0.850 282 R HN 0.280 nan 8.270 nan 0.000 0.433 283 L N 0.342 121.559 121.223 -0.010 0.000 2.017 283 L HA -0.177 4.163 4.340 0.000 0.000 0.208 283 L C 2.533 179.311 176.870 -0.153 0.000 1.073 283 L CA 1.492 56.303 54.840 -0.048 0.000 0.745 283 L CB -0.520 41.526 42.059 -0.022 0.000 0.894 283 L HN 0.254 nan 8.230 nan 0.000 0.432 284 V N -3.517 116.275 119.914 -0.204 0.000 2.667 284 V HA -0.138 3.982 4.120 0.000 0.000 0.252 284 V C 1.942 177.797 176.094 -0.398 0.000 1.065 284 V CA 1.287 63.299 62.300 -0.480 0.000 1.083 284 V CB -0.607 30.965 31.823 -0.418 0.000 0.692 284 V HN 0.428 nan 8.190 nan 0.000 0.468 285 E N 1.361 121.450 120.200 -0.185 0.000 2.208 285 E HA 0.051 4.401 4.350 0.000 0.000 0.193 285 E C 2.232 178.773 176.600 -0.097 0.000 0.988 285 E CA 1.086 57.418 56.400 -0.113 0.000 0.828 285 E CB -0.262 29.407 29.700 -0.051 0.000 0.763 285 E HN 0.719 nan 8.360 nan 0.000 0.478 286 A N 0.816 123.577 122.820 -0.098 0.000 2.206 286 A HA -0.028 4.292 4.320 0.000 0.000 0.211 286 A C 1.761 179.298 177.584 -0.078 0.000 1.158 286 A CA 0.544 52.543 52.037 -0.064 0.000 0.761 286 A CB -0.048 18.928 19.000 -0.040 0.000 0.801 286 A HN -0.003 nan 8.150 nan 0.000 0.473 287 R N -1.423 118.982 120.500 -0.157 0.000 2.393 287 R HA 0.280 4.620 4.340 0.000 0.000 0.244 287 R C 1.108 177.380 176.300 -0.047 0.000 0.920 287 R CA 0.666 56.687 56.100 -0.132 0.000 1.076 287 R CB 0.218 30.341 30.300 -0.295 0.000 1.119 287 R HN 0.577 nan 8.270 nan 0.000 0.524 288 G N -0.053 108.716 108.800 -0.052 0.000 2.141 288 G HA2 -0.296 3.664 3.960 0.000 0.000 0.242 288 G HA3 -0.296 3.664 3.960 0.000 0.000 0.242 288 G C 0.226 175.148 174.900 0.036 0.000 0.982 288 G CA -0.010 45.096 45.100 0.010 0.000 0.662 288 G HN 0.485 nan 8.290 nan 0.000 0.527 289 A N -0.364 122.442 122.820 -0.024 0.000 2.366 289 A HA 0.696 5.016 4.320 0.000 0.000 0.249 289 A C 0.451 178.063 177.584 0.047 0.000 1.084 289 A CA 0.511 52.599 52.037 0.085 0.000 0.794 289 A CB 0.428 19.472 19.000 0.073 0.000 1.034 289 A HN 0.514 nan 8.150 nan 0.000 0.491 290 K N 1.225 121.670 120.400 0.074 0.000 2.579 290 K HA 0.383 4.703 4.320 0.000 0.000 0.250 290 K C -1.151 175.483 176.600 0.056 0.000 0.952 290 K CA -0.569 55.747 56.287 0.048 0.000 0.857 290 K CB 1.745 34.268 32.500 0.039 0.000 1.123 290 K HN 0.517 nan 8.250 nan 0.000 0.433 291 L N 3.755 125.006 121.223 0.047 0.000 2.499 291 L HA 0.024 4.364 4.340 0.000 0.000 0.273 291 L C 0.307 177.200 176.870 0.038 0.000 1.195 291 L CA 0.390 55.259 54.840 0.048 0.000 0.882 291 L CB 0.526 42.608 42.059 0.038 0.000 1.133 291 L HN 0.790 nan 8.230 nan 0.000 0.483 292 L N 3.109 124.355 121.223 0.039 0.000 2.577 292 L HA 0.404 4.744 4.340 0.000 0.000 0.225 292 L C 0.078 176.963 176.870 0.025 0.000 1.053 292 L CA 0.603 55.461 54.840 0.030 0.000 0.866 292 L CB 0.102 42.179 42.059 0.030 0.000 1.132 292 L HN 0.829 nan 8.230 nan 0.000 0.486 293 Q N -0.504 119.313 119.800 0.029 0.000 2.479 293 Q HA 0.644 4.984 4.340 0.000 0.000 0.276 293 Q C -2.037 173.980 176.000 0.028 0.000 0.989 293 Q CA -0.242 55.575 55.803 0.024 0.000 0.864 293 Q CB 1.970 30.720 28.738 0.021 0.000 1.444 293 Q HN 0.179 nan 8.270 nan 0.000 0.388 294 A N 1.727 124.561 122.820 0.023 0.000 2.393 294 A HA 0.784 5.104 4.320 0.000 0.000 0.306 294 A C -1.353 176.242 177.584 0.018 0.000 1.050 294 A CA -0.387 51.665 52.037 0.025 0.000 0.724 294 A CB 2.203 21.218 19.000 0.024 0.000 1.248 294 A HN 0.437 nan 8.150 nan 0.000 0.424 295 S N 2.457 118.171 115.700 0.023 0.000 2.756 295 S HA 0.689 5.159 4.470 0.000 0.000 0.303 295 S C -0.790 173.823 174.600 0.022 0.000 1.135 295 S CA -0.554 57.656 58.200 0.016 0.000 1.066 295 S CB -0.130 63.082 63.200 0.020 0.000 1.008 295 S HN 1.321 nan 8.310 nan 0.000 0.482 296 L N 2.337 123.566 121.223 0.009 0.000 2.350 296 L HA 0.984 5.324 4.340 0.000 0.000 0.260 296 L C -1.430 175.451 176.870 0.018 0.000 1.015 296 L CA -1.196 53.656 54.840 0.020 0.000 0.821 296 L CB 1.980 44.052 42.059 0.022 0.000 1.370 296 L HN 0.277 nan 8.230 nan 0.000 0.416 297 V N 2.513 122.451 119.914 0.039 0.000 2.495 297 V HA 0.504 4.624 4.120 0.000 0.000 0.298 297 V C -0.125 176.022 176.094 0.089 0.000 1.031 297 V CA -0.348 61.986 62.300 0.055 0.000 0.871 297 V CB 1.719 33.575 31.823 0.056 0.000 0.988 297 V HN 0.585 nan 8.190 nan 0.000 0.432 298 L N 4.009 125.321 121.223 0.149 0.000 2.313 298 L HA 0.656 4.996 4.340 0.000 0.000 0.283 298 L C -0.104 176.855 176.870 0.149 0.000 1.013 298 L CA -0.129 54.808 54.840 0.162 0.000 0.816 298 L CB 2.066 44.264 42.059 0.232 0.000 1.236 298 L HN 0.617 nan 8.230 nan 0.000 0.419 299 T N 5.387 120.001 114.554 0.101 0.000 2.809 299 T HA 0.733 5.083 4.350 0.000 0.000 0.284 299 T C -0.649 174.093 174.700 0.070 0.000 0.992 299 T CA -0.486 61.665 62.100 0.085 0.000 0.957 299 T CB 1.200 70.110 68.868 0.070 0.000 0.942 299 T HN 0.518 nan 8.240 nan 0.000 0.439 300 L N 0.203 121.460 121.223 0.056 0.000 2.612 300 L HA 0.644 4.984 4.340 0.000 0.000 0.256 300 L C -0.901 175.986 176.870 0.027 0.000 0.949 300 L CA -1.036 53.829 54.840 0.041 0.000 0.867 300 L CB 1.830 43.903 42.059 0.024 0.000 1.417 300 L HN 0.195 nan 8.230 nan 0.000 0.414 301 D N 0.702 121.118 120.400 0.026 0.000 2.249 301 D HA 0.065 4.705 4.640 0.000 0.000 0.205 301 D C 0.152 176.455 176.300 0.005 0.000 0.962 301 D CA 1.181 55.193 54.000 0.020 0.000 0.860 301 D CB 0.307 41.122 40.800 0.024 0.000 0.955 301 D HN 0.588 nan 8.370 nan 0.000 0.505 302 R N -0.627 119.870 120.500 -0.005 0.000 2.680 302 R HA 0.488 4.828 4.340 0.000 0.000 0.269 302 R C -3.047 173.233 176.300 -0.033 0.000 1.026 302 R CA -1.507 54.583 56.100 -0.018 0.000 0.889 302 R CB 1.290 31.581 30.300 -0.015 0.000 1.241 302 R HN -0.205 nan 8.270 nan 0.000 0.463 303 P HA 0.209 nan 4.420 nan 0.000 0.293 303 P C -1.051 176.223 177.300 -0.044 0.000 1.304 303 P CA -0.649 62.430 63.100 -0.035 0.000 0.767 303 P CB 0.752 32.434 31.700 -0.030 0.000 1.247 304 K N 0.254 120.636 120.400 -0.031 0.000 2.379 304 K HA 0.179 4.499 4.320 0.000 0.000 0.284 304 K C 1.074 177.630 176.600 -0.074 0.000 1.044 304 K CA -0.021 56.236 56.287 -0.050 0.000 0.974 304 K CB 0.025 32.504 32.500 -0.035 0.000 0.962 304 K HN 0.343 nan 8.250 nan 0.000 0.474 305 L N 2.116 123.201 121.223 -0.230 0.000 2.477 305 L HA 0.045 4.385 4.340 0.000 0.000 0.220 305 L C 2.145 178.775 176.870 -0.399 0.000 1.106 305 L CA 0.409 54.972 54.840 -0.462 0.000 0.851 305 L CB -0.219 41.104 42.059 -1.227 0.000 0.994 305 L HN 0.963 nan 8.230 nan 0.000 0.462 306 G N 2.099 110.804 108.800 -0.158 0.000 2.529 306 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 306 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 306 G C -0.641 174.255 174.900 -0.007 0.000 1.177 306 G CA 0.881 46.022 45.100 0.069 0.000 0.773 306 G HN 0.322 nan 8.290 nan 0.000 0.573 307 P HA -0.003 nan 4.420 nan 0.000 0.225 307 P C 0.573 177.657 177.300 -0.360 0.000 1.148 307 P CA 0.995 63.925 63.100 -0.284 0.000 0.779 307 P CB -0.070 31.363 31.700 -0.446 0.000 0.780 308 H N -2.514 116.542 119.070 -0.024 0.000 2.586 308 H HA 0.245 4.801 4.556 0.000 0.000 0.273 308 H C 2.015 177.388 175.328 0.075 0.000 0.997 308 H CA -0.270 55.772 56.048 -0.011 0.000 1.177 308 H CB 0.103 29.819 29.762 -0.078 0.000 1.471 308 H HN -0.054 nan 8.280 nan 0.000 0.538 309 R N 1.826 122.471 120.500 0.243 0.000 2.083 309 R HA -0.189 4.151 4.340 0.000 0.000 0.237 309 R C 2.127 178.549 176.300 0.203 0.000 1.137 309 R CA 1.854 58.173 56.100 0.365 0.000 0.951 309 R CB 0.031 30.549 30.300 0.363 0.000 0.851 309 R HN 0.246 nan 8.270 nan 0.000 0.434 310 K N -0.141 120.335 120.400 0.126 0.000 2.063 310 K HA -0.142 4.178 4.320 0.000 0.000 0.208 310 K C 1.910 178.562 176.600 0.086 0.000 1.048 310 K CA 1.615 57.952 56.287 0.083 0.000 0.928 310 K CB -0.216 32.317 32.500 0.055 0.000 0.713 310 K HN 0.265 nan 8.250 nan 0.000 0.442 311 A N 1.240 124.121 122.820 0.101 0.000 1.930 311 A HA -0.074 4.246 4.320 0.000 0.000 0.217 311 A C 2.136 179.775 177.584 0.091 0.000 1.175 311 A CA 1.187 53.277 52.037 0.089 0.000 0.627 311 A CB -0.488 18.572 19.000 0.099 0.000 0.815 311 A HN 0.334 nan 8.150 nan 0.000 0.443 312 L N -0.766 120.536 121.223 0.131 0.000 2.072 312 L HA -0.122 4.218 4.340 0.000 0.000 0.205 312 L C 2.518 179.454 176.870 0.109 0.000 1.079 312 L CA 0.864 55.783 54.840 0.132 0.000 0.752 312 L CB -0.489 41.701 42.059 0.219 0.000 0.906 312 L HN 0.230 nan 8.230 nan 0.000 0.436 313 V N -0.249 119.731 119.914 0.110 0.000 2.295 313 V HA -0.289 3.832 4.120 0.000 0.000 0.246 313 V C 2.094 178.215 176.094 0.045 0.000 1.049 313 V CA 1.867 64.204 62.300 0.062 0.000 1.024 313 V CB -0.505 31.344 31.823 0.044 0.000 0.648 313 V HN 0.419 nan 8.190 nan 0.000 0.447 314 D N -0.366 120.062 120.400 0.047 0.000 2.149 314 D HA -0.157 4.483 4.640 0.000 0.000 0.198 314 D C 2.404 178.722 176.300 0.030 0.000 0.990 314 D CA 1.739 55.760 54.000 0.034 0.000 0.839 314 D CB -0.249 40.572 40.800 0.034 0.000 0.948 314 D HN 0.407 nan 8.370 nan 0.000 0.460 315 S N -0.410 115.311 115.700 0.036 0.000 2.355 315 S HA -0.058 4.412 4.470 0.000 0.000 0.222 315 S C 2.095 176.707 174.600 0.021 0.000 1.031 315 S CA 0.616 58.832 58.200 0.026 0.000 0.993 315 S CB -0.226 62.991 63.200 0.029 0.000 0.859 315 S HN 0.181 nan 8.310 nan 0.000 0.453 316 L N 1.083 122.323 121.223 0.029 0.000 2.083 316 L HA -0.044 4.296 4.340 0.000 0.000 0.209 316 L C 2.834 179.714 176.870 0.018 0.000 1.083 316 L CA 1.422 56.276 54.840 0.024 0.000 0.752 316 L CB -0.687 41.390 42.059 0.030 0.000 0.899 316 L HN 0.403 nan 8.230 nan 0.000 0.433 317 S N -0.058 115.653 115.700 0.018 0.000 2.402 317 S HA -0.212 4.258 4.470 0.000 0.000 0.229 317 S C 2.167 176.773 174.600 0.011 0.000 1.021 317 S CA 1.177 59.386 58.200 0.014 0.000 0.974 317 S CB -0.082 63.127 63.200 0.014 0.000 0.800 317 S HN 0.325 nan 8.310 nan 0.000 0.484 318 R N -0.394 120.113 120.500 0.011 0.000 2.066 318 R HA 0.046 4.386 4.340 0.000 0.000 0.232 318 R C 2.083 178.385 176.300 0.003 0.000 1.131 318 R CA 1.481 57.585 56.100 0.007 0.000 0.955 318 R CB -0.375 29.928 30.300 0.006 0.000 0.851 318 R HN 0.368 nan 8.270 nan 0.000 0.432 319 L N 0.114 121.338 121.223 0.002 0.000 2.093 319 L HA -0.105 4.235 4.340 0.000 0.000 0.208 319 L C 1.757 178.628 176.870 0.001 0.000 1.085 319 L CA 1.308 56.145 54.840 -0.004 0.000 0.755 319 L CB -0.319 41.736 42.059 -0.007 0.000 0.904 319 L HN 0.201 nan 8.230 nan 0.000 0.435 320 L N -1.090 120.137 121.223 0.007 0.000 2.529 320 L HA 0.143 4.483 4.340 0.000 0.000 0.223 320 L C 0.855 177.732 176.870 0.011 0.000 1.113 320 L CA 0.420 55.266 54.840 0.011 0.000 0.861 320 L CB -0.483 41.585 42.059 0.015 0.000 1.012 320 L HN 0.224 nan 8.230 nan 0.000 0.461 321 R N -0.265 120.240 120.500 0.009 0.000 3.336 321 R HA -0.179 4.161 4.340 0.000 0.000 0.260 321 R C -0.793 175.513 176.300 0.011 0.000 1.032 321 R CA 0.282 56.387 56.100 0.009 0.000 0.693 321 R CB -2.203 28.102 30.300 0.008 0.000 1.134 321 R HN 0.218 nan 8.270 nan 0.000 0.433 322 L N 0.551 121.781 121.223 0.012 0.000 2.354 322 L HA 0.616 4.956 4.340 0.000 0.000 0.269 322 L C -1.791 175.086 176.870 0.010 0.000 1.005 322 L CA -2.403 52.444 54.840 0.012 0.000 0.819 322 L CB 1.729 43.797 42.059 0.014 0.000 1.311 322 L HN -0.134 nan 8.230 nan 0.000 0.423 323 P HA 0.065 nan 4.420 nan 0.000 0.272 323 P C -0.320 176.985 177.300 0.007 0.000 1.230 323 P CA -0.347 62.758 63.100 0.008 0.000 0.788 323 P CB 0.805 32.509 31.700 0.007 0.000 0.949 324 Q N 0.909 120.713 119.800 0.006 0.000 2.234 324 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 324 Q C 1.375 177.375 176.000 -0.000 0.000 0.980 324 Q CA 1.726 57.532 55.803 0.004 0.000 0.869 324 Q CB -0.264 28.477 28.738 0.005 0.000 0.912 324 Q HN 0.650 nan 8.270 nan 0.000 0.436 325 D N -0.476 119.924 120.400 0.000 0.000 2.363 325 D HA -0.120 4.520 4.640 0.000 0.000 0.220 325 D C 1.098 177.397 176.300 -0.002 0.000 0.994 325 D CA 0.381 54.379 54.000 -0.002 0.000 0.890 325 D CB 0.067 40.866 40.800 -0.001 0.000 0.906 325 D HN 0.032 nan 8.370 nan 0.000 0.530 326 R N 0.310 120.811 120.500 0.002 0.000 2.468 326 R HA 0.253 4.594 4.340 0.000 0.000 0.280 326 R C -0.039 176.263 176.300 0.004 0.000 0.963 326 R CA -0.359 55.743 56.100 0.005 0.000 1.083 326 R CB 0.832 31.138 30.300 0.009 0.000 1.200 326 R HN 0.199 nan 8.270 nan 0.000 0.541 327 I N 0.915 121.484 120.570 -0.001 0.000 2.330 327 I HA 0.275 4.445 4.170 0.000 0.000 0.286 327 I C 0.501 176.607 176.117 -0.018 0.000 1.025 327 I CA -0.633 60.665 61.300 -0.003 0.000 1.197 327 I CB 1.269 39.269 38.000 0.001 0.000 1.358 327 I HN -0.047 nan 8.210 nan 0.000 0.467 328 G N 7.143 115.930 108.800 -0.021 0.000 2.428 328 G HA2 0.519 4.479 3.960 0.000 0.000 0.320 328 G HA3 0.519 4.479 3.960 0.000 0.000 0.320 328 G C -1.123 173.740 174.900 -0.062 0.000 1.098 328 G CA -0.260 44.815 45.100 -0.041 0.000 0.984 328 G HN 0.400 nan 8.290 nan 0.000 0.444 329 L N 3.452 124.602 121.223 -0.122 0.000 2.349 329 L HA 0.762 5.102 4.340 0.000 0.000 0.278 329 L C 0.231 176.865 176.870 -0.393 0.000 0.996 329 L CA -0.375 54.348 54.840 -0.195 0.000 0.825 329 L CB 2.094 44.047 42.059 -0.176 0.000 1.243 329 L HN 0.530 nan 8.230 nan 0.000 0.412 330 T N 0.903 115.262 114.554 -0.325 0.000 2.907 330 T HA 0.732 5.082 4.350 0.000 0.000 0.292 330 T C -0.728 173.835 174.700 -0.227 0.000 1.043 330 T CA -0.518 61.367 62.100 -0.359 0.000 1.003 330 T CB 1.302 70.085 68.868 -0.141 0.000 1.084 330 T HN 0.162 nan 8.240 nan 0.000 0.483 331 F N 1.301 121.266 119.950 0.024 0.000 2.482 331 F HA 0.721 5.248 4.527 0.000 0.000 0.331 331 F C 0.429 176.244 175.800 0.024 0.000 1.115 331 F CA -1.241 56.775 58.000 0.026 0.000 0.955 331 F CB 1.988 41.005 39.000 0.028 0.000 1.136 331 F HN 0.439 nan 8.300 nan 0.000 0.452 332 K N 0.750 121.277 120.400 0.212 0.000 2.482 332 K HA 0.580 4.900 4.320 0.000 0.000 0.257 332 K C -0.398 176.258 176.600 0.094 0.000 0.969 332 K CA -0.764 55.597 56.287 0.124 0.000 0.842 332 K CB 2.276 34.828 32.500 0.088 0.000 1.359 332 K HN 0.681 nan 8.250 nan 0.000 0.441 333 T N -2.816 111.778 114.554 0.068 0.000 2.912 333 T HA 0.167 4.517 4.350 0.000 0.000 0.280 333 T C 1.091 175.819 174.700 0.046 0.000 0.989 333 T CA -0.364 61.766 62.100 0.050 0.000 0.995 333 T CB 1.163 70.054 68.868 0.038 0.000 1.077 333 T HN 0.512 nan 8.240 nan 0.000 0.531 334 S N -0.588 115.137 115.700 0.042 0.000 2.575 334 S HA 0.085 4.555 4.470 0.000 0.000 0.215 334 S C 0.743 175.361 174.600 0.030 0.000 0.966 334 S CA 0.260 58.482 58.200 0.038 0.000 0.911 334 S CB -0.853 62.371 63.200 0.041 0.000 0.780 334 S HN 0.817 nan 8.310 nan 0.000 0.514 335 E N 0.109 120.326 120.200 0.029 0.000 2.586 335 E HA -0.221 4.129 4.350 0.000 0.000 0.259 335 E C 0.903 177.516 176.600 0.022 0.000 1.107 335 E CA 0.842 57.256 56.400 0.023 0.000 0.754 335 E CB -1.842 27.871 29.700 0.021 0.000 1.335 335 E HN 1.161 nan 8.360 nan 0.000 0.411 336 G N -0.603 108.212 108.800 0.025 0.000 2.179 336 G HA2 -0.394 3.566 3.960 0.000 0.000 0.260 336 G HA3 -0.394 3.566 3.960 0.000 0.000 0.260 336 G C 0.742 175.657 174.900 0.026 0.000 0.977 336 G CA 0.631 45.746 45.100 0.024 0.000 0.641 336 G HN 0.335 nan 8.290 nan 0.000 0.533 337 L N 0.751 121.989 121.223 0.024 0.000 2.046 337 L HA 0.564 4.904 4.340 0.000 0.000 0.208 337 L C 1.991 178.877 176.870 0.027 0.000 1.077 337 L CA 3.005 57.858 54.840 0.021 0.000 0.747 337 L CB -0.450 41.618 42.059 0.015 0.000 0.896 337 L HN 1.126 nan 8.230 nan 0.000 0.432 338 A N -0.600 122.244 122.820 0.041 0.000 3.258 338 A HA 0.526 4.846 4.320 0.000 0.000 0.318 338 A C -1.978 175.669 177.584 0.105 0.000 0.990 338 A CA -0.564 51.515 52.037 0.070 0.000 0.885 338 A CB -0.098 18.928 19.000 0.043 0.000 1.090 338 A HN 0.260 nan 8.150 nan 0.000 0.479 339 P HA 0.048 nan 4.420 nan 0.000 0.249 339 P C 0.500 177.834 177.300 0.056 0.000 1.229 339 P CA 0.683 63.820 63.100 0.061 0.000 0.788 339 P CB 0.439 32.163 31.700 0.041 0.000 1.072 340 S N -1.327 114.427 115.700 0.090 0.000 2.663 340 S HA 0.193 4.664 4.470 0.000 0.000 0.243 340 S C 0.252 174.744 174.600 -0.179 0.000 1.009 340 S CA -0.385 57.806 58.200 -0.016 0.000 0.988 340 S CB -0.170 63.013 63.200 -0.029 0.000 0.896 340 S HN 0.281 nan 8.310 nan 0.000 0.502 341 H N 0.036 119.120 119.070 0.023 0.000 2.895 341 H HA 0.476 5.032 4.556 0.000 0.000 0.373 341 H C -1.163 174.184 175.328 0.033 0.000 1.174 341 H CA -0.548 55.520 56.048 0.033 0.000 1.144 341 H CB 2.149 31.926 29.762 0.026 0.000 1.793 341 H HN 0.077 nan 8.280 nan 0.000 0.551 342 V N 2.618 122.629 119.914 0.162 0.000 2.427 342 V HA 0.284 4.404 4.120 0.000 0.000 0.286 342 V C -0.840 175.330 176.094 0.127 0.000 1.034 342 V CA -0.260 62.111 62.300 0.118 0.000 0.893 342 V CB 1.471 33.344 31.823 0.083 0.000 0.982 342 V HN 0.731 nan 8.190 nan 0.000 0.452 343 Q N 4.988 124.843 119.800 0.092 0.000 2.365 343 Q HA 0.849 5.189 4.340 0.000 0.000 0.269 343 Q C -0.889 175.146 176.000 0.059 0.000 1.061 343 Q CA -0.682 55.160 55.803 0.064 0.000 0.816 343 Q CB 2.355 31.120 28.738 0.045 0.000 1.325 343 Q HN 0.962 nan 8.270 nan 0.000 0.446 344 A N 2.296 125.140 122.820 0.040 0.000 2.422 344 A HA 0.786 5.106 4.320 0.000 0.000 0.302 344 A C -1.115 176.464 177.584 -0.008 0.000 1.041 344 A CA -0.684 51.374 52.037 0.034 0.000 0.708 344 A CB 1.370 20.395 19.000 0.042 0.000 1.257 344 A HN 0.722 nan 8.150 nan 0.000 0.414 345 R N 0.534 121.029 120.500 -0.008 0.000 2.575 345 R HA 0.734 5.074 4.340 0.000 0.000 0.293 345 R C -0.824 175.440 176.300 -0.061 0.000 0.983 345 R CA -0.342 55.714 56.100 -0.073 0.000 0.887 345 R CB 2.451 32.772 30.300 0.035 0.000 1.184 345 R HN 1.005 nan 8.270 nan 0.000 0.445 346 A N 2.309 125.025 122.820 -0.173 0.000 2.449 346 A HA 0.708 5.028 4.320 0.000 0.000 0.302 346 A C -1.165 176.403 177.584 -0.026 0.000 1.048 346 A CA -0.651 51.347 52.037 -0.063 0.000 0.708 346 A CB 1.790 20.760 19.000 -0.051 0.000 1.274 346 A HN 0.374 nan 8.150 nan 0.000 0.410 347 V N 1.909 121.872 119.914 0.080 0.000 2.555 347 V HA 0.669 4.789 4.120 0.000 0.000 0.302 347 V C -0.032 176.106 176.094 0.072 0.000 1.038 347 V CA -0.521 61.856 62.300 0.128 0.000 0.887 347 V CB 1.443 33.358 31.823 0.152 0.000 0.991 347 V HN 1.134 nan 8.190 nan 0.000 0.434 348 V N 3.057 123.014 119.914 0.072 0.000 2.769 348 V HA 0.845 4.965 4.120 0.000 0.000 0.312 348 V C -0.973 175.156 176.094 0.058 0.000 1.061 348 V CA -0.958 61.378 62.300 0.059 0.000 0.931 348 V CB 1.879 33.738 31.823 0.061 0.000 1.010 348 V HN 0.665 nan 8.190 nan 0.000 0.433 349 L N 4.219 125.472 121.223 0.050 0.000 2.362 349 L HA 0.884 5.224 4.340 0.000 0.000 0.275 349 L C -1.149 175.751 176.870 0.051 0.000 0.998 349 L CA -0.277 54.589 54.840 0.043 0.000 0.820 349 L CB 1.548 43.627 42.059 0.032 0.000 1.270 349 L HN 0.785 nan 8.230 nan 0.000 0.415 350 L N 4.072 125.329 121.223 0.057 0.000 2.388 350 L HA 0.798 5.138 4.340 0.000 0.000 0.264 350 L C -0.779 176.128 176.870 0.062 0.000 0.998 350 L CA -0.546 54.340 54.840 0.077 0.000 0.817 350 L CB 1.937 44.080 42.059 0.140 0.000 1.338 350 L HN 0.659 nan 8.230 nan 0.000 0.414 351 D N 0.000 120.437 120.400 0.062 0.000 6.856 351 D HA 0.000 4.640 4.640 0.000 0.000 0.175 351 D CA 0.000 54.031 54.000 0.051 0.000 0.868 351 D CB 0.000 40.834 40.800 0.056 0.000 0.688 351 D HN 0.000 nan 8.370 nan 0.000 0.683