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 2bml_1_A DATA FIRST_RESID 194 DATA SEQUENCE YPKDKFEKIN GTWYYFDSSG YMLADRWRKH TDGNWYWFDN SGEMATGWKK DATA SEQUENCE IADKWYYFNE EGAMKTGWVK YKDTWYYLDA KEGAMVSNAF IQSADGTGWY DATA SEQUENCE YLKPDGTLAD RPEFTVEPDG LITVK 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 194 Y HA 0.000 nan 4.550 nan 0.000 0.201 194 Y C 0.000 175.679 175.900 -0.368 0.000 1.272 194 Y CA 0.000 57.921 58.100 -0.299 0.000 1.940 194 Y CB 0.000 38.295 38.460 -0.276 0.000 1.050 195 P HA 0.461 nan 4.420 nan 0.000 0.277 195 P C -1.006 176.037 177.300 -0.428 0.000 1.276 195 P CA -0.333 62.437 63.100 -0.551 0.000 0.788 195 P CB 0.693 31.695 31.700 -1.163 0.000 1.114 196 K N 0.558 120.787 120.400 -0.285 0.000 2.545 196 K HA 0.188 4.501 4.320 -0.012 0.000 0.287 196 K C -1.658 174.871 176.600 -0.118 0.000 1.074 196 K CA -0.364 55.831 56.287 -0.152 0.000 1.048 196 K CB 0.210 32.641 32.500 -0.115 0.000 1.384 196 K HN 0.541 nan 8.250 nan 0.000 0.440 197 D N 3.101 123.425 120.400 -0.126 0.000 2.746 197 D HA -0.211 4.422 4.640 -0.012 0.000 0.241 197 D C -1.423 174.765 176.300 -0.188 0.000 1.140 197 D CA 2.427 56.353 54.000 -0.122 0.000 0.707 197 D CB -0.460 40.335 40.800 -0.008 0.000 1.034 197 D HN 0.754 nan 8.370 nan 0.000 0.423 198 K N -1.263 118.803 120.400 -0.557 0.000 2.931 198 K HA 0.345 4.658 4.320 -0.012 0.000 0.292 198 K C -1.062 175.221 176.600 -0.528 0.000 1.077 198 K CA -1.065 55.017 56.287 -0.340 0.000 0.829 198 K CB -0.023 32.466 32.500 -0.018 0.000 1.488 198 K HN -0.094 nan 8.250 nan 0.000 0.358 199 F N 1.178 121.098 119.950 -0.049 0.000 2.471 199 F HA 0.337 4.852 4.527 -0.019 0.000 0.353 199 F C 0.408 176.425 175.800 0.361 0.000 1.113 199 F CA 0.514 58.624 58.000 0.183 0.000 1.262 199 F CB 1.191 40.243 39.000 0.087 0.000 1.146 199 F HN 0.638 nan 8.300 nan 0.000 0.578 200 E N 2.807 123.407 120.200 0.666 0.000 2.263 200 E HA 0.250 4.593 4.350 -0.012 0.000 0.268 200 E C -1.353 175.485 176.600 0.396 0.000 0.884 200 E CA -0.858 55.829 56.400 0.479 0.000 0.766 200 E CB 1.305 31.213 29.700 0.347 0.000 1.196 200 E HN 0.451 nan 8.360 nan 0.000 0.416 201 K N 5.520 125.813 120.400 -0.180 0.000 2.262 201 K HA 0.347 4.660 4.320 -0.012 0.000 0.282 201 K C -0.776 175.673 176.600 -0.252 0.000 1.066 201 K CA -0.553 55.328 56.287 -0.677 0.000 0.901 201 K CB 0.483 32.016 32.500 -1.612 0.000 1.089 201 K HN 0.494 nan 8.250 nan 0.000 0.476 202 I N 4.353 124.920 120.570 -0.004 0.000 2.389 202 I HA 0.081 4.244 4.170 -0.012 0.000 0.288 202 I C 0.161 176.281 176.117 0.006 0.000 0.999 202 I CA -0.536 60.754 61.300 -0.018 0.000 1.129 202 I CB 0.885 38.834 38.000 -0.085 0.000 1.288 202 I HN 0.838 nan 8.210 nan 0.000 0.444 203 N N 5.324 123.980 118.700 -0.073 0.000 2.705 203 N HA -0.230 4.503 4.740 -0.012 0.000 0.255 203 N C 0.993 176.472 175.510 -0.053 0.000 1.008 203 N CA 1.307 54.324 53.050 -0.056 0.000 0.742 203 N CB -0.670 37.800 38.487 -0.028 0.000 0.906 203 N HN 1.111 nan 8.380 nan 0.000 0.541 204 G N -1.862 106.868 108.800 -0.116 0.000 2.184 204 G HA2 -0.292 3.661 3.960 -0.012 0.000 0.264 204 G HA3 -0.292 3.661 3.960 -0.012 0.000 0.264 204 G C 0.324 175.135 174.900 -0.148 0.000 0.975 204 G CA 0.824 45.847 45.100 -0.129 0.000 0.642 204 G HN 0.788 nan 8.290 nan 0.000 0.536 205 T N -0.272 114.208 114.554 -0.123 0.000 2.885 205 T HA 0.551 4.894 4.350 -0.012 0.000 0.285 205 T C -0.550 174.037 174.700 -0.188 0.000 1.019 205 T CA -0.406 61.616 62.100 -0.129 0.000 1.010 205 T CB 1.375 70.181 68.868 -0.104 0.000 1.022 205 T HN 0.305 nan 8.240 nan 0.000 0.466 206 W N 1.766 122.981 121.300 -0.141 0.000 2.438 206 W HA 0.629 5.275 4.660 -0.023 0.000 0.324 206 W C -0.631 175.759 176.519 -0.215 0.000 1.119 206 W CA -0.352 56.994 57.345 0.002 0.000 1.221 206 W CB 0.694 30.219 29.460 0.108 0.000 1.253 206 W HN 0.599 nan 8.180 nan 0.000 0.555 207 Y N 0.430 121.008 120.300 0.463 0.000 2.669 207 Y HA 0.491 5.032 4.550 -0.014 0.000 0.335 207 Y C -1.216 174.712 175.900 0.047 0.000 1.116 207 Y CA -1.802 56.406 58.100 0.181 0.000 1.081 207 Y CB 1.494 39.892 38.460 -0.105 0.000 1.297 207 Y HN 0.305 nan 8.280 nan 0.000 0.484 208 Y N 0.625 120.598 120.300 -0.544 0.000 2.442 208 Y HA 0.648 5.198 4.550 -0.001 0.000 0.344 208 Y C -2.058 173.365 175.900 -0.794 0.000 0.976 208 Y CA -1.696 55.954 58.100 -0.749 0.000 1.040 208 Y CB 1.148 38.777 38.460 -1.386 0.000 1.228 208 Y HN 0.424 nan 8.280 nan 0.000 0.451 209 F N 5.428 124.893 119.950 -0.808 0.000 2.445 209 F HA 0.247 4.773 4.527 -0.002 0.000 0.348 209 F C 0.174 175.727 175.800 -0.413 0.000 1.125 209 F CA -1.368 56.369 58.000 -0.439 0.000 0.983 209 F CB 0.676 39.473 39.000 -0.337 0.000 1.198 209 F HN 0.527 nan 8.300 nan 0.000 0.436 210 D N 0.466 120.877 120.400 0.018 0.000 2.307 210 D HA -0.150 4.483 4.640 -0.012 0.000 0.234 210 D C 0.665 177.009 176.300 0.072 0.000 1.308 210 D CA 0.004 54.084 54.000 0.134 0.000 0.886 210 D CB 0.734 41.606 40.800 0.120 0.000 1.202 210 D HN 0.374 nan 8.370 nan 0.000 0.479 211 S N -0.985 114.767 115.700 0.085 0.000 3.593 211 S HA 0.086 4.549 4.470 -0.012 0.000 0.224 211 S C 0.677 175.312 174.600 0.057 0.000 1.333 211 S CA 0.288 58.519 58.200 0.052 0.000 1.164 211 S CB -1.491 61.741 63.200 0.053 0.000 1.281 211 S HN 0.540 nan 8.310 nan 0.000 0.457 212 S N -0.840 114.908 115.700 0.080 0.000 2.631 212 S HA 0.341 4.804 4.470 -0.012 0.000 0.248 212 S C 1.070 175.760 174.600 0.149 0.000 0.949 212 S CA 0.487 58.757 58.200 0.117 0.000 1.470 212 S CB -0.259 63.030 63.200 0.149 0.000 1.248 212 S HN 1.192 nan 8.310 nan 0.000 0.662 213 G N 0.416 109.266 108.800 0.083 0.000 2.175 213 G HA2 -0.237 3.716 3.960 -0.012 0.000 0.244 213 G HA3 -0.237 3.716 3.960 -0.012 0.000 0.244 213 G C -0.311 174.538 174.900 -0.084 0.000 0.982 213 G CA 0.184 45.271 45.100 -0.022 0.000 0.641 213 G HN 0.598 nan 8.290 nan 0.000 0.527 214 Y N 1.077 121.441 120.300 0.108 0.000 2.328 214 Y HA 0.615 5.158 4.550 -0.011 0.000 0.337 214 Y C 1.088 176.924 175.900 -0.106 0.000 1.008 214 Y CA -0.641 57.485 58.100 0.043 0.000 1.129 214 Y CB 1.074 39.528 38.460 -0.011 0.000 1.185 214 Y HN 0.396 nan 8.280 nan 0.000 0.476 215 M N 3.953 123.391 119.600 -0.270 0.000 2.228 215 M HA 0.388 4.861 4.480 -0.012 0.000 0.351 215 M C -1.288 174.771 176.300 -0.401 0.000 1.233 215 M CA 0.025 54.880 55.300 -0.741 0.000 1.129 215 M CB 0.471 32.416 32.600 -1.092 0.000 1.604 215 M HN 0.443 nan 8.290 nan 0.000 0.457 216 L N 4.091 125.016 121.223 -0.497 0.000 2.410 216 L HA 0.597 4.930 4.340 -0.012 0.000 0.273 216 L C 0.091 176.759 176.870 -0.338 0.000 1.152 216 L CA -0.455 54.144 54.840 -0.401 0.000 0.855 216 L CB 0.451 42.157 42.059 -0.589 0.000 1.129 216 L HN 0.978 nan 8.230 nan 0.000 0.463 217 A N 2.115 124.805 122.820 -0.216 0.000 2.374 217 A HA 0.450 4.763 4.320 -0.012 0.000 0.305 217 A C -0.123 177.338 177.584 -0.205 0.000 1.053 217 A CA -0.455 51.463 52.037 -0.199 0.000 0.726 217 A CB 1.191 20.117 19.000 -0.123 0.000 1.229 217 A HN 0.840 nan 8.150 nan 0.000 0.431 218 D N -0.025 120.167 120.400 -0.347 0.000 2.735 218 D HA -0.173 4.460 4.640 -0.012 0.000 0.235 218 D C -0.025 176.223 176.300 -0.087 0.000 1.175 218 D CA 1.794 55.658 54.000 -0.227 0.000 0.683 218 D CB -0.914 39.886 40.800 0.000 0.000 1.008 218 D HN 0.689 nan 8.370 nan 0.000 0.416 219 R N 0.570 120.913 120.500 -0.263 0.000 2.515 219 R HA 0.376 4.709 4.340 -0.012 0.000 0.278 219 R C -0.775 175.613 176.300 0.147 0.000 1.107 219 R CA -0.767 55.348 56.100 0.025 0.000 0.945 219 R CB 0.850 31.151 30.300 0.001 0.000 1.219 219 R HN 0.107 nan 8.270 nan 0.000 0.434 220 W N 2.526 124.068 121.300 0.403 0.000 2.129 220 W HA 0.422 5.073 4.660 -0.014 0.000 0.349 220 W C 0.488 177.256 176.519 0.415 0.000 1.279 220 W CA 0.054 57.721 57.345 0.537 0.000 1.306 220 W CB 0.713 30.513 29.460 0.566 0.000 1.140 220 W HN 0.258 nan 8.180 nan 0.000 0.613 221 R N 2.060 123.001 120.500 0.735 0.000 2.522 221 R HA 0.158 4.491 4.340 -0.012 0.000 0.273 221 R C -1.310 174.950 176.300 -0.067 0.000 1.133 221 R CA -0.860 55.386 56.100 0.243 0.000 0.969 221 R CB 1.062 31.367 30.300 0.008 0.000 1.235 221 R HN 0.514 nan 8.270 nan 0.000 0.433 222 K N 3.889 123.904 120.400 -0.641 0.000 2.220 222 K HA 0.060 4.373 4.320 -0.012 0.000 0.283 222 K C -0.411 175.990 176.600 -0.331 0.000 1.098 222 K CA -0.363 55.300 56.287 -1.040 0.000 0.928 222 K CB 0.076 31.819 32.500 -1.261 0.000 1.214 222 K HN 0.548 nan 8.250 nan 0.000 0.442 223 H N 1.690 120.666 119.070 -0.157 0.000 2.801 223 H HA -0.064 4.481 4.556 -0.018 0.000 0.377 223 H C 1.031 176.338 175.328 -0.036 0.000 1.304 223 H CA 1.093 57.115 56.048 -0.043 0.000 1.451 223 H CB 1.208 31.051 29.762 0.134 0.000 1.474 223 H HN 0.581 nan 8.280 nan 0.000 0.620 224 T N -0.349 113.761 114.554 -0.741 0.000 3.155 224 T HA -0.108 4.235 4.350 -0.012 0.000 0.264 224 T C 0.820 175.356 174.700 -0.273 0.000 1.160 224 T CA 1.154 62.979 62.100 -0.459 0.000 1.075 224 T CB -0.414 68.175 68.868 -0.465 0.000 0.921 224 T HN 0.709 nan 8.240 nan 0.000 0.533 225 D N -0.839 119.461 120.400 -0.167 0.000 2.395 225 D HA 0.211 4.844 4.640 -0.012 0.000 0.213 225 D C 1.458 177.788 176.300 0.051 0.000 1.110 225 D CA 0.671 54.684 54.000 0.022 0.000 0.835 225 D CB -0.411 40.496 40.800 0.177 0.000 0.965 225 D HN 0.411 nan 8.370 nan 0.000 0.505 226 G N 0.433 109.237 108.800 0.006 0.000 2.179 226 G HA2 -0.307 3.646 3.960 -0.012 0.000 0.260 226 G HA3 -0.307 3.646 3.960 -0.012 0.000 0.260 226 G C 0.040 174.956 174.900 0.027 0.000 0.977 226 G CA 0.195 45.295 45.100 0.000 0.000 0.641 226 G HN 0.518 nan 8.290 nan 0.000 0.533 227 N N -1.034 117.723 118.700 0.094 0.000 2.489 227 N HA 0.608 5.341 4.740 -0.012 0.000 0.284 227 N C -0.760 174.793 175.510 0.072 0.000 1.158 227 N CA -0.600 52.509 53.050 0.098 0.000 0.965 227 N CB 0.693 39.209 38.487 0.048 0.000 1.195 227 N HN 0.257 nan 8.380 nan 0.000 0.506 228 W N 1.305 122.626 121.300 0.036 0.000 2.478 228 W HA 0.402 5.059 4.660 -0.005 0.000 0.318 228 W C -0.874 175.738 176.519 0.156 0.000 1.062 228 W CA -0.277 57.197 57.345 0.214 0.000 1.210 228 W CB 0.594 30.162 29.460 0.179 0.000 1.325 228 W HN 0.386 nan 8.180 nan 0.000 0.496 229 Y N 1.264 121.928 120.300 0.607 0.000 2.562 229 Y HA 0.529 5.076 4.550 -0.004 0.000 0.343 229 Y C -0.682 175.318 175.900 0.167 0.000 1.025 229 Y CA -1.464 56.806 58.100 0.283 0.000 1.082 229 Y CB 1.561 40.077 38.460 0.092 0.000 1.264 229 Y HN 0.406 nan 8.280 nan 0.000 0.478 230 W N 2.503 123.410 121.300 -0.655 0.000 2.936 230 W HA 0.713 5.367 4.660 -0.009 0.000 0.338 230 W C -2.411 173.422 176.519 -1.142 0.000 1.121 230 W CA -1.619 55.173 57.345 -0.922 0.000 1.209 230 W CB 1.300 29.883 29.460 -1.461 0.000 1.420 230 W HN 0.259 nan 8.180 nan 0.000 0.516 231 F N 4.670 123.783 119.950 -1.395 0.000 2.518 231 F HA 0.251 4.773 4.527 -0.009 0.000 0.323 231 F C 0.586 175.314 175.800 -1.786 0.000 1.129 231 F CA -0.937 56.372 58.000 -1.153 0.000 0.920 231 F CB 1.066 39.679 39.000 -0.645 0.000 1.160 231 F HN 0.291 nan 8.300 nan 0.000 0.440 232 D N 0.641 120.327 120.400 -1.191 0.000 2.380 232 D HA 0.017 4.650 4.640 -0.012 0.000 0.254 232 D C 0.797 176.830 176.300 -0.446 0.000 1.288 232 D CA -0.252 53.180 54.000 -0.947 0.000 1.008 232 D CB 0.454 41.068 40.800 -0.310 0.000 1.099 232 D HN 0.300 nan 8.370 nan 0.000 0.537 233 N N -1.051 117.531 118.700 -0.196 0.000 2.334 233 N HA -0.166 4.567 4.740 -0.012 0.000 0.187 233 N C 1.346 176.814 175.510 -0.070 0.000 1.016 233 N CA 1.439 54.433 53.050 -0.094 0.000 0.879 233 N CB -0.328 38.146 38.487 -0.021 0.000 0.965 233 N HN 0.589 nan 8.380 nan 0.000 0.438 234 S N -1.519 114.146 115.700 -0.059 0.000 2.556 234 S HA 0.311 4.774 4.470 -0.012 0.000 0.216 234 S C 1.350 176.005 174.600 0.091 0.000 0.970 234 S CA 0.559 58.767 58.200 0.014 0.000 0.912 234 S CB 0.478 63.702 63.200 0.039 0.000 0.790 234 S HN 0.395 nan 8.310 nan 0.000 0.504 235 G N 1.008 109.806 108.800 -0.004 0.000 2.217 235 G HA2 -0.303 3.650 3.960 -0.012 0.000 0.246 235 G HA3 -0.303 3.650 3.960 -0.012 0.000 0.246 235 G C -0.119 174.796 174.900 0.024 0.000 0.990 235 G CA 0.188 45.338 45.100 0.082 0.000 0.627 235 G HN 0.735 nan 8.290 nan 0.000 0.522 236 E N 0.666 120.748 120.200 -0.196 0.000 2.414 236 E HA 0.367 4.710 4.350 -0.012 0.000 0.263 236 E C 1.018 177.443 176.600 -0.291 0.000 1.000 236 E CA -0.402 55.753 56.400 -0.409 0.000 0.914 236 E CB 0.200 29.727 29.700 -0.289 0.000 0.948 236 E HN 0.434 nan 8.360 nan 0.000 0.444 237 M N 3.990 123.437 119.600 -0.255 0.000 2.219 237 M HA 0.199 4.672 4.480 -0.012 0.000 0.353 237 M C -0.419 175.611 176.300 -0.451 0.000 1.304 237 M CA -0.192 54.827 55.300 -0.469 0.000 1.115 237 M CB 0.540 33.053 32.600 -0.144 0.000 1.664 237 M HN 0.620 nan 8.290 nan 0.000 0.459 238 A N 4.187 126.605 122.820 -0.669 0.000 2.445 238 A HA 0.454 4.767 4.320 -0.012 0.000 0.242 238 A C -0.157 177.145 177.584 -0.470 0.000 1.075 238 A CA 0.085 51.754 52.037 -0.614 0.000 0.777 238 A CB 0.307 18.624 19.000 -1.137 0.000 1.013 238 A HN 0.846 nan 8.150 nan 0.000 0.493 239 T N 0.466 114.878 114.554 -0.235 0.000 3.105 239 T HA 0.621 4.964 4.350 -0.012 0.000 0.321 239 T C 0.100 174.775 174.700 -0.041 0.000 1.135 239 T CA 0.791 62.827 62.100 -0.107 0.000 1.053 239 T CB 1.058 69.884 68.868 -0.070 0.000 1.133 239 T HN 2.528 nan 8.240 nan 0.000 0.463 240 G N 2.418 111.121 108.800 -0.160 0.000 2.725 240 G HA2 -0.169 3.784 3.960 -0.012 0.000 0.220 240 G HA3 -0.169 3.784 3.960 -0.012 0.000 0.220 240 G C -0.857 174.004 174.900 -0.065 0.000 1.357 240 G CA -0.571 44.408 45.100 -0.201 0.000 0.866 240 G HN 0.778 nan 8.290 nan 0.000 0.548 241 W N 0.599 122.008 121.300 0.182 0.000 2.308 241 W HA 0.564 5.218 4.660 -0.010 0.000 0.324 241 W C 0.656 177.401 176.519 0.377 0.000 1.387 241 W CA 0.564 58.080 57.345 0.285 0.000 1.250 241 W CB 0.849 30.321 29.460 0.020 0.000 1.257 241 W HN 0.595 nan 8.180 nan 0.000 0.554 242 K N 3.210 124.005 120.400 0.659 0.000 2.468 242 K HA 0.300 4.613 4.320 -0.012 0.000 0.252 242 K C -1.245 175.413 176.600 0.095 0.000 0.932 242 K CA -0.937 55.564 56.287 0.357 0.000 0.794 242 K CB 1.388 34.025 32.500 0.228 0.000 1.241 242 K HN 0.290 nan 8.250 nan 0.000 0.428 243 K N 5.038 125.145 120.400 -0.488 0.000 2.253 243 K HA 0.425 4.738 4.320 -0.012 0.000 0.277 243 K C -1.016 175.250 176.600 -0.558 0.000 1.053 243 K CA -0.419 55.320 56.287 -0.913 0.000 0.892 243 K CB 0.478 31.934 32.500 -1.739 0.000 1.102 243 K HN 0.586 nan 8.250 nan 0.000 0.469 244 I N 4.065 124.393 120.570 -0.403 0.000 2.466 244 I HA 0.268 4.431 4.170 -0.012 0.000 0.279 244 I C -0.182 175.821 176.117 -0.191 0.000 1.033 244 I CA -0.519 60.466 61.300 -0.524 0.000 1.123 244 I CB 1.738 39.071 38.000 -1.111 0.000 1.237 244 I HN 0.888 nan 8.210 nan 0.000 0.460 245 A N 4.609 127.336 122.820 -0.156 0.000 3.002 245 A HA -0.179 4.134 4.320 -0.012 0.000 0.272 245 A C 0.694 178.252 177.584 -0.044 0.000 1.421 245 A CA 0.745 52.751 52.037 -0.051 0.000 0.766 245 A CB -1.689 17.323 19.000 0.019 0.000 1.034 245 A HN 0.937 nan 8.150 nan 0.000 0.541 246 D N -2.443 117.891 120.400 -0.111 0.000 2.911 246 D HA -0.172 4.461 4.640 -0.012 0.000 0.199 246 D C 0.086 176.324 176.300 -0.103 0.000 1.041 246 D CA 2.006 55.944 54.000 -0.102 0.000 1.013 246 D CB -0.854 39.925 40.800 -0.036 0.000 1.093 246 D HN 0.913 nan 8.370 nan 0.000 0.431 247 K N 0.062 120.413 120.400 -0.082 0.000 2.259 247 K HA 0.478 4.791 4.320 -0.012 0.000 0.252 247 K C -0.198 176.329 176.600 -0.121 0.000 0.936 247 K CA -0.474 55.775 56.287 -0.064 0.000 0.810 247 K CB 1.354 33.848 32.500 -0.011 0.000 1.143 247 K HN -0.071 nan 8.250 nan 0.000 0.427 248 W N 1.455 122.688 121.300 -0.113 0.000 2.376 248 W HA 0.329 4.982 4.660 -0.012 0.000 0.322 248 W C -0.246 176.139 176.519 -0.224 0.000 1.160 248 W CA -0.030 57.321 57.345 0.011 0.000 1.218 248 W CB 0.709 30.202 29.460 0.055 0.000 1.205 248 W HN 0.444 nan 8.180 nan 0.000 0.559 249 Y N 0.933 121.439 120.300 0.344 0.000 2.634 249 Y HA 0.462 5.006 4.550 -0.010 0.000 0.340 249 Y C -1.173 174.644 175.900 -0.139 0.000 1.058 249 Y CA -1.794 56.310 58.100 0.007 0.000 1.081 249 Y CB 1.533 39.920 38.460 -0.122 0.000 1.295 249 Y HN 0.255 nan 8.280 nan 0.000 0.487 250 Y N 1.617 121.514 120.300 -0.671 0.000 2.331 250 Y HA 0.609 5.153 4.550 -0.010 0.000 0.326 250 Y C -2.110 173.277 175.900 -0.856 0.000 1.020 250 Y CA -1.765 55.755 58.100 -0.967 0.000 1.136 250 Y CB 0.704 38.187 38.460 -1.628 0.000 1.157 250 Y HN 0.451 nan 8.280 nan 0.000 0.444 251 F N 4.911 124.362 119.950 -0.832 0.000 2.450 251 F HA 0.411 4.931 4.527 -0.011 0.000 0.332 251 F C 0.306 175.615 175.800 -0.818 0.000 1.093 251 F CA -0.944 56.690 58.000 -0.611 0.000 1.003 251 F CB 1.139 39.926 39.000 -0.356 0.000 1.151 251 F HN 0.598 nan 8.300 nan 0.000 0.474 252 N N 0.616 119.100 118.700 -0.360 0.000 2.322 252 N HA 0.078 4.811 4.740 -0.012 0.000 0.270 252 N C 0.477 175.889 175.510 -0.163 0.000 1.286 252 N CA -0.417 52.469 53.050 -0.273 0.000 0.948 252 N CB 0.317 38.720 38.487 -0.140 0.000 1.164 252 N HN 0.468 nan 8.380 nan 0.000 0.551 253 E N -0.488 119.655 120.200 -0.096 0.000 2.472 253 E HA -0.134 4.209 4.350 -0.012 0.000 0.200 253 E C 0.212 176.770 176.600 -0.070 0.000 1.046 253 E CA 0.783 57.150 56.400 -0.056 0.000 0.871 253 E CB -0.214 29.477 29.700 -0.015 0.000 0.806 253 E HN 0.694 nan 8.360 nan 0.000 0.533 254 E N -0.555 119.588 120.200 -0.096 0.000 2.474 254 E HA 0.141 4.484 4.350 -0.012 0.000 0.195 254 E C 0.910 177.449 176.600 -0.102 0.000 1.039 254 E CA 0.296 56.615 56.400 -0.135 0.000 0.881 254 E CB 0.538 30.169 29.700 -0.116 0.000 0.970 254 E HN 0.281 nan 8.360 nan 0.000 0.486 255 G N 1.473 110.219 108.800 -0.090 0.000 2.159 255 G HA2 -0.320 3.633 3.960 -0.012 0.000 0.256 255 G HA3 -0.320 3.633 3.960 -0.012 0.000 0.256 255 G C 0.312 175.077 174.900 -0.225 0.000 0.977 255 G CA 0.120 45.178 45.100 -0.070 0.000 0.652 255 G HN 0.424 nan 8.290 nan 0.000 0.531 256 A N 0.459 123.090 122.820 -0.316 0.000 2.320 256 A HA 0.753 5.066 4.320 -0.012 0.000 0.287 256 A C 0.610 178.096 177.584 -0.164 0.000 1.181 256 A CA 0.331 52.066 52.037 -0.505 0.000 0.831 256 A CB 0.497 19.294 19.000 -0.338 0.000 1.102 256 A HN 1.156 nan 8.150 nan 0.000 0.513 257 M N 3.043 122.604 119.600 -0.065 0.000 2.248 257 M HA 0.131 4.604 4.480 -0.012 0.000 0.345 257 M C -0.244 175.925 176.300 -0.218 0.000 1.243 257 M CA 0.416 55.563 55.300 -0.255 0.000 1.090 257 M CB 0.336 32.898 32.600 -0.063 0.000 1.683 257 M HN 0.502 nan 8.290 nan 0.000 0.450 258 K N 3.260 123.481 120.400 -0.298 0.000 2.118 258 K HA 0.576 4.889 4.320 -0.012 0.000 0.254 258 K C -0.478 176.009 176.600 -0.188 0.000 0.961 258 K CA -0.355 55.830 56.287 -0.171 0.000 0.876 258 K CB 1.835 34.282 32.500 -0.089 0.000 1.077 258 K HN 0.832 nan 8.250 nan 0.000 0.440 259 T N -2.656 111.811 114.554 -0.145 0.000 2.903 259 T HA 0.726 5.069 4.350 -0.012 0.000 0.299 259 T C 0.323 174.904 174.700 -0.199 0.000 1.093 259 T CA -0.201 61.773 62.100 -0.210 0.000 1.002 259 T CB 1.978 70.750 68.868 -0.160 0.000 1.127 259 T HN 0.800 nan 8.240 nan 0.000 0.488 260 G N 0.347 108.897 108.800 -0.417 0.000 2.681 260 G HA2 -0.121 3.832 3.960 -0.012 0.000 0.220 260 G HA3 -0.121 3.832 3.960 -0.012 0.000 0.220 260 G C -0.806 173.999 174.900 -0.158 0.000 1.353 260 G CA -0.498 44.415 45.100 -0.311 0.000 0.872 260 G HN 0.975 nan 8.290 nan 0.000 0.557 261 W N -0.878 120.598 121.300 0.293 0.000 2.223 261 W HA 0.481 5.134 4.660 -0.012 0.000 0.334 261 W C 0.687 177.418 176.519 0.354 0.000 1.334 261 W CA 0.731 58.323 57.345 0.413 0.000 1.246 261 W CB 0.946 30.632 29.460 0.377 0.000 1.184 261 W HN 0.625 nan 8.180 nan 0.000 0.563 262 V N 4.457 124.721 119.914 0.583 0.000 2.851 262 V HA 0.378 4.491 4.120 -0.012 0.000 0.307 262 V C -0.846 175.279 176.094 0.052 0.000 1.129 262 V CA -1.487 60.936 62.300 0.206 0.000 0.932 262 V CB 1.760 33.560 31.823 -0.037 0.000 1.024 262 V HN 0.498 nan 8.190 nan 0.000 0.426 263 K N 4.390 124.558 120.400 -0.386 0.000 2.130 263 K HA 0.511 4.824 4.320 -0.012 0.000 0.268 263 K C -1.876 174.627 176.600 -0.161 0.000 0.983 263 K CA -0.621 55.289 56.287 -0.627 0.000 0.893 263 K CB 1.248 33.091 32.500 -1.094 0.000 1.066 263 K HN 0.711 nan 8.250 nan 0.000 0.450 264 Y N 3.995 124.207 120.300 -0.147 0.000 2.475 264 Y HA 0.189 4.732 4.550 -0.012 0.000 0.343 264 Y C -1.335 174.561 175.900 -0.006 0.000 1.068 264 Y CA -0.638 57.430 58.100 -0.053 0.000 1.307 264 Y CB 0.448 38.920 38.460 0.021 0.000 1.097 264 Y HN 0.727 nan 8.280 nan 0.000 0.530 265 K N 4.970 125.136 120.400 -0.391 0.000 3.898 265 K HA -0.218 4.095 4.320 -0.012 0.000 0.282 265 K C -0.438 176.065 176.600 -0.162 0.000 1.014 265 K CA 1.142 57.232 56.287 -0.328 0.000 0.848 265 K CB -1.293 30.930 32.500 -0.462 0.000 1.469 265 K HN 1.004 nan 8.250 nan 0.000 0.446 266 D N -2.255 118.057 120.400 -0.146 0.000 2.686 266 D HA -0.212 4.421 4.640 -0.012 0.000 0.235 266 D C -0.333 175.943 176.300 -0.041 0.000 1.160 266 D CA 1.636 55.581 54.000 -0.093 0.000 0.645 266 D CB -0.892 39.879 40.800 -0.049 0.000 1.039 266 D HN 0.460 nan 8.370 nan 0.000 0.423 267 T N -1.333 113.186 114.554 -0.057 0.000 3.193 267 T HA 0.459 4.802 4.350 -0.012 0.000 0.332 267 T C -1.557 173.191 174.700 0.081 0.000 1.208 267 T CA -0.901 61.229 62.100 0.050 0.000 1.080 267 T CB 0.521 69.432 68.868 0.072 0.000 1.180 267 T HN 0.278 nan 8.240 nan 0.000 0.469 268 W N 3.449 124.791 121.300 0.070 0.000 2.448 268 W HA 0.740 5.393 4.660 -0.012 0.000 0.339 268 W C -0.623 175.940 176.519 0.072 0.000 1.124 268 W CA -0.228 57.251 57.345 0.223 0.000 1.262 268 W CB 0.732 30.338 29.460 0.243 0.000 1.251 268 W HN 0.581 nan 8.180 nan 0.000 0.597 269 Y N 0.216 120.824 120.300 0.513 0.000 2.638 269 Y HA 0.429 4.972 4.550 -0.011 0.000 0.339 269 Y C -1.273 174.715 175.900 0.146 0.000 1.084 269 Y CA -1.880 56.378 58.100 0.265 0.000 1.068 269 Y CB 1.643 40.245 38.460 0.237 0.000 1.294 269 Y HN 0.290 nan 8.280 nan 0.000 0.480 270 Y N 1.996 122.228 120.300 -0.113 0.000 2.322 270 Y HA 0.632 5.175 4.550 -0.011 0.000 0.324 270 Y C -1.943 173.810 175.900 -0.245 0.000 1.027 270 Y CA -1.069 56.740 58.100 -0.485 0.000 1.179 270 Y CB 0.714 38.490 38.460 -1.141 0.000 1.136 270 Y HN 0.508 nan 8.280 nan 0.000 0.449 271 L N 5.463 126.266 121.223 -0.701 0.000 2.292 271 L HA 0.275 4.608 4.340 -0.012 0.000 0.284 271 L C 0.299 176.653 176.870 -0.860 0.000 1.065 271 L CA -0.674 53.828 54.840 -0.565 0.000 0.806 271 L CB 0.630 42.456 42.059 -0.388 0.000 1.175 271 L HN 0.608 nan 8.230 nan 0.000 0.431 272 D N 2.530 122.597 120.400 -0.556 0.000 2.662 272 D HA -0.104 4.529 4.640 -0.012 0.000 0.237 272 D C 1.093 177.175 176.300 -0.362 0.000 1.154 272 D CA 0.557 54.322 54.000 -0.391 0.000 0.861 272 D CB 1.213 41.887 40.800 -0.210 0.000 1.146 272 D HN 0.738 nan 8.370 nan 0.000 0.518 273 A N 4.681 127.331 122.820 -0.284 0.000 1.997 273 A HA -0.261 4.052 4.320 -0.012 0.000 0.221 273 A C 1.947 179.475 177.584 -0.093 0.000 1.172 273 A CA 2.104 54.061 52.037 -0.133 0.000 0.645 273 A CB -0.132 18.896 19.000 0.048 0.000 0.813 273 A HN 0.607 nan 8.150 nan 0.000 0.454 274 K N -0.558 119.788 120.400 -0.090 0.000 2.065 274 K HA 0.040 4.353 4.320 -0.012 0.000 0.211 274 K C 1.659 178.161 176.600 -0.164 0.000 1.025 274 K CA 1.323 57.558 56.287 -0.088 0.000 0.948 274 K CB -0.274 32.192 32.500 -0.057 0.000 0.798 274 K HN 0.167 nan 8.250 nan 0.000 0.450 275 E N -0.292 119.791 120.200 -0.194 0.000 2.427 275 E HA 0.059 4.402 4.350 -0.012 0.000 0.196 275 E C 1.035 177.458 176.600 -0.296 0.000 1.028 275 E CA 0.908 57.145 56.400 -0.272 0.000 0.864 275 E CB 0.273 29.838 29.700 -0.225 0.000 0.813 275 E HN 0.695 nan 8.360 nan 0.000 0.514 276 G N 1.134 109.764 108.800 -0.283 0.000 2.267 276 G HA2 -0.361 3.592 3.960 -0.012 0.000 0.257 276 G HA3 -0.361 3.592 3.960 -0.012 0.000 0.257 276 G C 0.651 175.300 174.900 -0.419 0.000 0.998 276 G CA 0.386 45.309 45.100 -0.296 0.000 0.620 276 G HN 0.576 nan 8.290 nan 0.000 0.529 277 A N 0.976 123.487 122.820 -0.515 0.000 2.477 277 A HA 0.611 4.924 4.320 -0.012 0.000 0.246 277 A C 0.804 178.162 177.584 -0.377 0.000 1.078 277 A CA 0.853 52.462 52.037 -0.714 0.000 0.770 277 A CB 0.215 18.899 19.000 -0.528 0.000 1.011 277 A HN 1.309 nan 8.150 nan 0.000 0.494 278 M N 3.320 122.771 119.600 -0.247 0.000 2.249 278 M HA 0.253 4.726 4.480 -0.012 0.000 0.340 278 M C -0.770 175.499 176.300 -0.051 0.000 1.166 278 M CA 0.338 55.607 55.300 -0.053 0.000 1.115 278 M CB 0.226 32.910 32.600 0.141 0.000 1.606 278 M HN 0.419 nan 8.290 nan 0.000 0.448 279 V N 4.764 124.662 119.914 -0.026 0.000 2.539 279 V HA 0.613 4.726 4.120 -0.012 0.000 0.292 279 V C -0.236 175.829 176.094 -0.048 0.000 1.045 279 V CA -0.228 62.065 62.300 -0.013 0.000 0.945 279 V CB 1.784 33.648 31.823 0.069 0.000 0.993 279 V HN 1.038 nan 8.190 nan 0.000 0.464 280 S N 2.715 118.369 115.700 -0.076 0.000 2.556 280 S HA 0.513 4.976 4.470 -0.012 0.000 0.271 280 S C -0.232 174.266 174.600 -0.170 0.000 1.135 280 S CA -0.638 57.480 58.200 -0.137 0.000 0.858 280 S CB 1.359 64.508 63.200 -0.086 0.000 1.114 280 S HN 1.123 nan 8.310 nan 0.000 0.468 281 N N -0.030 118.498 118.700 -0.287 0.000 2.714 281 N HA -0.161 4.572 4.740 -0.012 0.000 0.252 281 N C -0.462 174.937 175.510 -0.185 0.000 1.014 281 N CA 1.152 54.065 53.050 -0.229 0.000 0.735 281 N CB -1.398 37.069 38.487 -0.033 0.000 0.924 281 N HN 1.399 nan 8.380 nan 0.000 0.540 282 A N 0.118 122.704 122.820 -0.390 0.000 2.594 282 A HA 0.742 5.055 4.320 -0.012 0.000 0.291 282 A C -1.111 176.348 177.584 -0.208 0.000 1.105 282 A CA -0.701 51.237 52.037 -0.166 0.000 0.694 282 A CB 0.870 19.843 19.000 -0.044 0.000 1.291 282 A HN 0.161 nan 8.150 nan 0.000 0.410 283 F N 1.267 121.303 119.950 0.142 0.000 2.415 283 F HA 0.549 5.069 4.527 -0.012 0.000 0.348 283 F C 0.084 176.047 175.800 0.272 0.000 1.119 283 F CA -0.518 57.617 58.000 0.225 0.000 1.069 283 F CB 1.531 40.553 39.000 0.037 0.000 1.124 283 F HN 0.212 nan 8.300 nan 0.000 0.472 284 I N 3.139 124.011 120.570 0.503 0.000 2.378 284 I HA 0.200 4.363 4.170 -0.012 0.000 0.291 284 I C -0.042 176.364 176.117 0.482 0.000 0.992 284 I CA -0.798 60.701 61.300 0.333 0.000 1.154 284 I CB 1.519 39.460 38.000 -0.099 0.000 1.315 284 I HN 0.635 nan 8.210 nan 0.000 0.448 285 Q N 4.468 124.438 119.800 0.284 0.000 2.337 285 Q HA 0.161 4.494 4.340 -0.012 0.000 0.270 285 Q C 0.212 176.161 176.000 -0.085 0.000 1.002 285 Q CA -0.228 55.406 55.803 -0.281 0.000 0.888 285 Q CB 0.893 29.229 28.738 -0.671 0.000 1.222 285 Q HN 0.777 nan 8.270 nan 0.000 0.400 286 S N 2.861 118.456 115.700 -0.175 0.000 2.573 286 S HA 0.162 4.625 4.470 -0.012 0.000 0.277 286 S C 1.148 175.734 174.600 -0.024 0.000 1.346 286 S CA -0.199 58.014 58.200 0.022 0.000 1.034 286 S CB 1.192 64.314 63.200 -0.131 0.000 0.879 286 S HN 0.819 nan 8.310 nan 0.000 0.528 287 A N 2.085 124.934 122.820 0.048 0.000 1.903 287 A HA -0.202 4.111 4.320 -0.012 0.000 0.219 287 A C 1.574 179.142 177.584 -0.027 0.000 1.191 287 A CA 1.944 53.996 52.037 0.025 0.000 0.638 287 A CB -1.247 17.772 19.000 0.033 0.000 0.823 287 A HN 1.014 nan 8.150 nan 0.000 0.451 288 D N -1.214 119.155 120.400 -0.051 0.000 2.413 288 D HA 0.305 4.938 4.640 -0.012 0.000 0.237 288 D C 1.040 177.273 176.300 -0.112 0.000 1.171 288 D CA 0.433 54.393 54.000 -0.068 0.000 0.839 288 D CB -1.278 39.484 40.800 -0.062 0.000 0.950 288 D HN 0.689 nan 8.370 nan 0.000 0.499 289 G N 0.170 108.879 108.800 -0.152 0.000 2.352 289 G HA2 -0.409 3.544 3.960 -0.012 0.000 0.295 289 G HA3 -0.409 3.544 3.960 -0.012 0.000 0.295 289 G C 1.016 175.754 174.900 -0.270 0.000 0.991 289 G CA 1.179 46.138 45.100 -0.235 0.000 0.796 289 G HN 0.508 nan 8.290 nan 0.000 0.511 290 T N -1.671 112.735 114.554 -0.245 0.000 3.043 290 T HA 0.485 4.828 4.350 -0.012 0.000 0.263 290 T C 1.430 175.953 174.700 -0.294 0.000 1.094 290 T CA 1.966 63.934 62.100 -0.220 0.000 1.127 290 T CB -0.091 68.683 68.868 -0.158 0.000 0.905 290 T HN 1.524 nan 8.240 nan 0.000 0.490 291 G N -1.067 107.462 108.800 -0.453 0.000 2.588 291 G HA2 0.495 4.448 3.960 -0.012 0.000 0.281 291 G HA3 0.495 4.448 3.960 -0.012 0.000 0.281 291 G C -2.126 172.298 174.900 -0.793 0.000 1.223 291 G CA -0.873 43.909 45.100 -0.530 0.000 0.871 291 G HN 0.307 nan 8.290 nan 0.000 0.492 292 W N -1.127 120.051 121.300 -0.204 0.000 3.031 292 W HA 0.763 5.416 4.660 -0.012 0.000 0.337 292 W C -1.490 174.929 176.519 -0.167 0.000 1.187 292 W CA -0.939 56.356 57.345 -0.083 0.000 1.166 292 W CB 1.366 30.889 29.460 0.105 0.000 1.437 292 W HN 0.467 nan 8.180 nan 0.000 0.551 293 Y N 0.921 121.516 120.300 0.491 0.000 2.429 293 Y HA 0.417 4.961 4.550 -0.011 0.000 0.342 293 Y C -0.780 175.379 175.900 0.431 0.000 1.004 293 Y CA -1.308 57.021 58.100 0.381 0.000 1.075 293 Y CB 1.780 40.429 38.460 0.315 0.000 1.214 293 Y HN 0.357 nan 8.280 nan 0.000 0.455 294 Y N 3.804 124.303 120.300 0.331 0.000 2.331 294 Y HA 0.600 5.143 4.550 -0.011 0.000 0.338 294 Y C -1.382 174.528 175.900 0.017 0.000 0.992 294 Y CA -1.252 56.858 58.100 0.018 0.000 1.121 294 Y CB 0.767 39.127 38.460 -0.166 0.000 1.184 294 Y HN 0.501 nan 8.280 nan 0.000 0.469 295 L N 7.205 127.960 121.223 -0.779 0.000 2.275 295 L HA 0.426 4.759 4.340 -0.012 0.000 0.288 295 L C 0.045 176.300 176.870 -1.024 0.000 1.046 295 L CA -0.810 53.662 54.840 -0.613 0.000 0.805 295 L CB 1.056 42.906 42.059 -0.348 0.000 1.193 295 L HN 0.621 nan 8.230 nan 0.000 0.426 296 K N 3.588 123.656 120.400 -0.554 0.000 2.230 296 K HA 0.099 4.412 4.320 -0.012 0.000 0.253 296 K C -1.557 174.889 176.600 -0.257 0.000 1.008 296 K CA -1.337 54.762 56.287 -0.313 0.000 0.910 296 K CB 0.421 32.860 32.500 -0.102 0.000 0.994 296 K HN 0.254 nan 8.250 nan 0.000 0.495 297 P HA -0.172 nan 4.420 nan 0.000 0.224 297 P C -0.179 177.067 177.300 -0.090 0.000 1.142 297 P CA 1.308 64.356 63.100 -0.086 0.000 0.778 297 P CB 0.044 31.728 31.700 -0.027 0.000 0.764 298 D N -2.743 117.586 120.400 -0.118 0.000 2.463 298 D HA 0.197 4.830 4.640 -0.012 0.000 0.224 298 D C 1.402 177.604 176.300 -0.164 0.000 1.174 298 D CA -0.098 53.823 54.000 -0.133 0.000 0.829 298 D CB -0.644 40.082 40.800 -0.124 0.000 0.993 298 D HN 0.139 nan 8.370 nan 0.000 0.497 299 G N 0.660 109.362 108.800 -0.164 0.000 2.458 299 G HA2 -0.335 3.618 3.960 -0.012 0.000 0.237 299 G HA3 -0.335 3.618 3.960 -0.012 0.000 0.237 299 G C 0.673 175.339 174.900 -0.390 0.000 1.113 299 G CA 0.535 45.551 45.100 -0.139 0.000 0.655 299 G HN 0.835 nan 8.290 nan 0.000 0.513 300 T N 0.430 114.667 114.554 -0.527 0.000 2.932 300 T HA 0.496 4.839 4.350 -0.012 0.000 0.312 300 T C 0.497 175.018 174.700 -0.299 0.000 1.071 300 T CA 0.154 61.879 62.100 -0.626 0.000 1.128 300 T CB 2.053 70.677 68.868 -0.407 0.000 0.984 300 T HN 1.308 nan 8.240 nan 0.000 0.549 301 L N 2.353 123.479 121.223 -0.162 0.000 2.416 301 L HA 0.533 4.866 4.340 -0.012 0.000 0.272 301 L C 0.365 177.256 176.870 0.034 0.000 1.161 301 L CA -0.327 54.534 54.840 0.036 0.000 0.845 301 L CB -0.147 42.020 42.059 0.181 0.000 1.119 301 L HN 0.921 nan 8.230 nan 0.000 0.464 302 A N 3.614 126.491 122.820 0.094 0.000 2.415 302 A HA 0.293 4.606 4.320 -0.012 0.000 0.309 302 A C 0.669 178.318 177.584 0.108 0.000 1.356 302 A CA -0.303 51.798 52.037 0.107 0.000 0.998 302 A CB -0.500 18.621 19.000 0.201 0.000 1.145 302 A HN 0.931 nan 8.150 nan 0.000 0.545 303 D N 1.357 121.797 120.400 0.067 0.000 2.178 303 D HA -0.083 4.550 4.640 -0.012 0.000 0.202 303 D C 0.946 177.279 176.300 0.054 0.000 0.974 303 D CA 1.399 55.436 54.000 0.062 0.000 0.841 303 D CB 0.111 40.938 40.800 0.044 0.000 0.953 303 D HN 0.735 nan 8.370 nan 0.000 0.478 304 R N 0.498 121.016 120.500 0.031 0.000 2.718 304 R HA 0.319 4.652 4.340 -0.012 0.000 0.266 304 R C -3.033 173.236 176.300 -0.052 0.000 1.776 304 R CA -1.329 54.774 56.100 0.006 0.000 1.567 304 R CB 0.463 30.762 30.300 -0.001 0.000 1.336 304 R HN -0.064 nan 8.270 nan 0.000 0.619 305 P HA 0.184 nan 4.420 nan 0.000 0.280 305 P C -0.896 176.065 177.300 -0.565 0.000 1.244 305 P CA -0.157 62.744 63.100 -0.331 0.000 0.784 305 P CB 1.460 32.963 31.700 -0.328 0.000 0.913 306 E N 2.035 121.866 120.200 -0.615 0.000 2.171 306 E HA 0.450 4.793 4.350 -0.012 0.000 0.271 306 E C -0.788 175.438 176.600 -0.623 0.000 0.916 306 E CA -0.478 55.634 56.400 -0.480 0.000 0.774 306 E CB 1.036 30.608 29.700 -0.213 0.000 1.128 306 E HN 0.360 nan 8.360 nan 0.000 0.403 307 F N 0.517 120.440 119.950 -0.046 0.000 2.523 307 F HA 0.531 5.051 4.527 -0.012 0.000 0.329 307 F C 0.540 176.316 175.800 -0.040 0.000 1.061 307 F CA -0.884 57.086 58.000 -0.050 0.000 0.967 307 F CB 2.017 40.991 39.000 -0.042 0.000 1.218 307 F HN 0.209 nan 8.300 nan 0.000 0.480 308 T N -0.937 113.709 114.554 0.154 0.000 3.011 308 T HA 0.664 5.007 4.350 -0.012 0.000 0.303 308 T C -1.471 173.263 174.700 0.056 0.000 0.997 308 T CA -0.710 61.434 62.100 0.073 0.000 1.007 308 T CB 0.824 69.711 68.868 0.030 0.000 1.017 308 T HN 0.421 nan 8.240 nan 0.000 0.443 309 V N 4.160 124.093 119.914 0.031 0.000 2.394 309 V HA 0.419 4.532 4.120 -0.012 0.000 0.282 309 V C 0.675 176.769 176.094 -0.001 0.000 1.031 309 V CA -0.755 61.549 62.300 0.006 0.000 0.881 309 V CB 1.136 32.949 31.823 -0.017 0.000 0.982 309 V HN 0.947 nan 8.190 nan 0.000 0.451 310 E N 6.517 126.714 120.200 -0.004 0.000 2.405 310 E HA 0.174 4.517 4.350 -0.012 0.000 0.253 310 E C -1.389 175.204 176.600 -0.011 0.000 1.257 310 E CA -1.408 54.988 56.400 -0.006 0.000 0.960 310 E CB 0.481 30.178 29.700 -0.005 0.000 1.077 310 E HN 0.467 nan 8.360 nan 0.000 0.512 311 P HA -0.146 nan 4.420 nan 0.000 0.223 311 P C 0.466 177.756 177.300 -0.016 0.000 1.151 311 P CA 1.224 64.316 63.100 -0.013 0.000 0.787 311 P CB 0.161 31.855 31.700 -0.010 0.000 0.788 312 D N -1.135 119.255 120.400 -0.016 0.000 2.339 312 D HA 0.085 4.718 4.640 -0.012 0.000 0.217 312 D C 1.401 177.686 176.300 -0.026 0.000 1.050 312 D CA 0.607 54.596 54.000 -0.019 0.000 0.856 312 D CB -0.573 40.218 40.800 -0.015 0.000 0.922 312 D HN 0.246 nan 8.370 nan 0.000 0.518 313 G N 0.325 109.108 108.800 -0.028 0.000 2.159 313 G HA2 -0.234 3.719 3.960 -0.012 0.000 0.227 313 G HA3 -0.234 3.719 3.960 -0.012 0.000 0.227 313 G C -0.110 174.766 174.900 -0.041 0.000 0.986 313 G CA 0.016 45.091 45.100 -0.041 0.000 0.651 313 G HN 0.453 nan 8.290 nan 0.000 0.523 314 L N 2.056 123.264 121.223 -0.025 0.000 2.477 314 L HA 0.594 4.927 4.340 -0.012 0.000 0.272 314 L C 0.522 177.389 176.870 -0.005 0.000 1.157 314 L CA -0.268 54.562 54.840 -0.016 0.000 0.889 314 L CB 0.248 42.304 42.059 -0.005 0.000 1.158 314 L HN 0.188 nan 8.230 nan 0.000 0.473 315 I N 5.065 125.635 120.570 -0.000 0.000 2.304 315 I HA 0.270 4.433 4.170 -0.012 0.000 0.291 315 I C 0.184 176.350 176.117 0.082 0.000 1.018 315 I CA -0.359 60.964 61.300 0.039 0.000 1.260 315 I CB 0.923 38.930 38.000 0.011 0.000 1.390 315 I HN 0.686 nan 8.210 nan 0.000 0.475 316 T N 3.637 118.238 114.554 0.078 0.000 2.797 316 T HA 0.733 5.076 4.350 -0.012 0.000 0.279 316 T C -0.377 174.328 174.700 0.007 0.000 0.991 316 T CA -0.730 61.393 62.100 0.038 0.000 0.979 316 T CB 1.829 70.704 68.868 0.012 0.000 0.943 316 T HN 0.194 nan 8.240 nan 0.000 0.444 317 V N 2.761 122.615 119.914 -0.100 0.000 2.769 317 V HA 0.661 4.774 4.120 -0.012 0.000 0.312 317 V C -0.049 175.875 176.094 -0.283 0.000 1.061 317 V CA -0.973 61.136 62.300 -0.318 0.000 0.931 317 V CB 2.011 33.428 31.823 -0.677 0.000 1.010 317 V HN 0.933 nan 8.190 nan 0.000 0.433 318 K N 0.000 120.213 120.400 -0.312 0.000 2.780 318 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 318 K CA 0.000 56.180 56.287 -0.179 0.000 0.838 318 K CB 0.000 32.422 32.500 -0.129 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543