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 2h1y_1_B DATA FIRST_RESID -3 DATA SEQUENCE HHGSMQYALL FPGQGSQCIG MGKSFYEGHT LAKELFERAS NALKVDMKKT DATA SEQUENCE LFEENELLKE SAYTQPAIYL VSYIAYQLLN KQANGGLKPV FALGHSLGEV DATA SEQUENCE SAVSLSGALD FEKALKLTHQ RGKMMQEACA NKDASMMVVL GVSEESLLSL DATA SEQUENCE CQRTKNVWCA NFNGGMQVVL AGVKDDLKAL EPTLKEMGAK RVVFLEMSVA DATA SEQUENCE SHCPFLEPMI FKFQELLEKS LKDKFHFEII SNATNEAYHN KAKAVELLSL DATA SEQUENCE QLTQPVRYQD CVKSNNDRVD IFFELGCGSV LKGLNKRLSN KPTISVGDNK DATA SEQUENCE GLDEAIEFLE EYV 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.251 175.328 -0.128 0.000 0.993 -3 H CA 0.000 55.983 56.048 -0.108 0.000 1.023 -3 H CB 0.000 29.749 29.762 -0.021 0.000 1.292 -2 H N 1.242 120.062 119.070 -0.416 0.000 2.819 -2 H HA 0.259 4.816 4.556 0.002 0.000 0.303 -2 H C 1.182 176.378 175.328 -0.219 0.000 1.058 -2 H CA 1.932 57.827 56.048 -0.256 0.000 1.471 -2 H CB 1.010 30.644 29.762 -0.212 0.000 1.480 -2 H HN 0.906 nan 8.280 nan 0.000 0.517 -1 G N 2.357 111.163 108.800 0.010 0.000 2.232 -1 G HA2 -0.309 3.653 3.960 0.002 0.000 0.226 -1 G HA3 -0.309 3.653 3.960 0.002 0.000 0.226 -1 G C 0.369 175.286 174.900 0.028 0.000 0.996 -1 G CA -0.015 45.092 45.100 0.012 0.000 0.626 -1 G HN 0.597 nan 8.290 nan 0.000 0.509 0 S N 1.523 117.235 115.700 0.020 0.000 2.549 0 S HA 0.513 4.984 4.470 0.002 0.000 0.286 0 S C 0.695 175.335 174.600 0.068 0.000 1.314 0 S CA 0.236 58.474 58.200 0.063 0.000 1.062 0 S CB 0.811 64.057 63.200 0.076 0.000 0.865 0 S HN 0.405 nan 8.310 nan 0.000 0.498 1 M N 2.982 122.650 119.600 0.114 0.000 2.235 1 M HA 0.170 4.652 4.480 0.002 0.000 0.351 1 M C 0.388 176.766 176.300 0.129 0.000 1.178 1 M CA 0.059 55.428 55.300 0.115 0.000 1.143 1 M CB 0.582 33.276 32.600 0.156 0.000 1.530 1 M HN 0.566 nan 8.290 nan 0.000 0.461 2 Q N 2.629 122.436 119.800 0.012 0.000 2.235 2 Q HA 0.477 4.818 4.340 0.002 0.000 0.256 2 Q C -1.583 174.307 176.000 -0.184 0.000 0.951 2 Q CA -0.590 55.137 55.803 -0.126 0.000 0.890 2 Q CB 1.875 30.512 28.738 -0.167 0.000 1.279 2 Q HN 0.626 nan 8.270 nan 0.000 0.444 3 Y N -1.657 118.463 120.300 -0.299 0.000 2.545 3 Y HA 0.846 5.398 4.550 0.002 0.000 0.348 3 Y C -1.210 174.326 175.900 -0.607 0.000 1.002 3 Y CA -1.367 56.392 58.100 -0.568 0.000 1.039 3 Y CB 1.203 39.199 38.460 -0.774 0.000 1.271 3 Y HN 0.618 nan 8.280 nan 0.000 0.467 4 A N 2.523 124.970 122.820 -0.622 0.000 2.322 4 A HA 0.825 5.147 4.320 0.002 0.000 0.327 4 A C -1.757 175.630 177.584 -0.328 0.000 1.134 4 A CA -0.821 50.793 52.037 -0.704 0.000 0.831 4 A CB 1.230 19.472 19.000 -1.264 0.000 1.288 4 A HN 0.642 nan 8.150 nan 0.000 0.472 5 L N 0.724 121.802 121.223 -0.241 0.000 2.317 5 L HA 0.576 4.917 4.340 0.002 0.000 0.281 5 L C -0.484 176.363 176.870 -0.039 0.000 1.024 5 L CA 0.079 54.851 54.840 -0.113 0.000 0.810 5 L CB 1.266 43.277 42.059 -0.081 0.000 1.240 5 L HN 0.586 nan 8.230 nan 0.000 0.427 6 L N 3.409 124.556 121.223 -0.128 0.000 2.346 6 L HA 0.555 4.896 4.340 0.002 0.000 0.276 6 L C -1.193 175.527 176.870 -0.250 0.000 1.006 6 L CA -0.434 54.393 54.840 -0.021 0.000 0.817 6 L CB 1.559 43.639 42.059 0.035 0.000 1.272 6 L HN 0.338 nan 8.230 nan 0.000 0.421 7 F N 3.394 123.466 119.950 0.203 0.000 2.445 7 F HA 0.435 4.963 4.527 0.002 0.000 0.348 7 F C -1.991 173.912 175.800 0.172 0.000 1.125 7 F CA -2.171 55.947 58.000 0.197 0.000 0.983 7 F CB 1.455 40.593 39.000 0.230 0.000 1.198 7 F HN 0.232 nan 8.300 nan 0.000 0.436 8 P HA 0.249 nan 4.420 nan 0.000 0.271 8 P C -0.082 177.322 177.300 0.174 0.000 1.233 8 P CA 0.037 63.222 63.100 0.141 0.000 0.789 8 P CB 1.336 33.086 31.700 0.082 0.000 0.951 9 G N -0.205 108.644 108.800 0.081 0.000 3.209 9 G HA2 0.321 4.283 3.960 0.002 0.000 0.236 9 G HA3 0.321 4.283 3.960 0.002 0.000 0.236 9 G C -0.855 174.073 174.900 0.048 0.000 1.329 9 G CA -0.662 44.505 45.100 0.111 0.000 1.015 9 G HN 0.510 nan 8.290 nan 0.000 0.571 10 Q N -0.716 119.124 119.800 0.066 0.000 2.283 10 Q HA 0.381 4.723 4.340 0.002 0.000 0.301 10 Q C 1.172 177.171 176.000 -0.002 0.000 1.063 10 Q CA 1.922 57.752 55.803 0.045 0.000 0.952 10 Q CB 0.335 29.107 28.738 0.058 0.000 1.166 10 Q HN 1.485 nan 8.270 nan 0.000 0.381 11 G N 1.564 110.369 108.800 0.007 0.000 2.184 11 G HA2 -0.257 3.704 3.960 0.002 0.000 0.206 11 G HA3 -0.257 3.704 3.960 0.002 0.000 0.206 11 G C 0.542 175.434 174.900 -0.014 0.000 0.995 11 G CA 0.399 45.491 45.100 -0.013 0.000 0.651 11 G HN 0.802 nan 8.290 nan 0.000 0.511 12 S N -0.016 115.686 115.700 0.004 0.000 2.505 12 S HA 0.278 4.749 4.470 0.002 0.000 0.216 12 S C 1.140 175.769 174.600 0.048 0.000 1.018 12 S CA 0.811 59.022 58.200 0.018 0.000 0.911 12 S CB 0.100 63.314 63.200 0.023 0.000 0.818 12 S HN 1.052 nan 8.310 nan 0.000 0.497 13 Q N 1.409 121.246 119.800 0.062 0.000 2.432 13 Q HA 0.334 4.675 4.340 0.002 0.000 0.264 13 Q C -0.445 175.597 176.000 0.069 0.000 1.035 13 Q CA -0.089 55.763 55.803 0.081 0.000 0.908 13 Q CB 0.602 29.394 28.738 0.091 0.000 1.280 13 Q HN 0.431 nan 8.270 nan 0.000 0.455 14 C N 3.698 123.047 119.300 0.082 0.000 3.198 14 C HA 0.306 4.767 4.460 0.002 0.000 0.438 14 C C -0.399 174.644 174.990 0.088 0.000 0.952 14 C CA -0.810 58.250 59.018 0.069 0.000 1.216 14 C CB 0.039 27.809 27.740 0.051 0.000 1.594 14 C HN 0.944 nan 8.230 nan 0.000 0.598 15 I N 5.797 126.417 120.570 0.083 0.000 2.906 15 I HA 0.303 4.474 4.170 0.002 0.000 0.301 15 I C 1.558 177.732 176.117 0.095 0.000 1.221 15 I CA 2.382 63.742 61.300 0.101 0.000 1.435 15 I CB 0.138 38.182 38.000 0.074 0.000 1.345 15 I HN 1.227 nan 8.210 nan 0.000 0.558 16 G N 5.268 114.156 108.800 0.147 0.000 2.218 16 G HA2 -0.235 3.726 3.960 0.002 0.000 0.216 16 G HA3 -0.235 3.726 3.960 0.002 0.000 0.216 16 G C 0.357 175.322 174.900 0.109 0.000 0.994 16 G CA -0.019 45.122 45.100 0.068 0.000 0.637 16 G HN 0.723 nan 8.290 nan 0.000 0.505 17 M N -0.006 119.707 119.600 0.189 0.000 2.284 17 M HA 0.444 4.925 4.480 0.002 0.000 0.351 17 M C 1.491 178.036 176.300 0.408 0.000 1.443 17 M CA 1.511 56.942 55.300 0.218 0.000 1.031 17 M CB 0.623 33.346 32.600 0.206 0.000 1.893 17 M HN 1.715 nan 8.290 nan 0.000 0.456 18 G N 2.494 111.495 108.800 0.334 0.000 2.320 18 G HA2 -0.282 3.680 3.960 0.002 0.000 0.242 18 G HA3 -0.282 3.680 3.960 0.002 0.000 0.242 18 G C 1.065 176.198 174.900 0.388 0.000 1.033 18 G CA 0.348 45.792 45.100 0.575 0.000 0.620 18 G HN 0.703 nan 8.290 nan 0.000 0.517 19 K N 1.085 121.500 120.400 0.023 0.000 2.059 19 K HA -0.125 4.197 4.320 0.002 0.000 0.212 19 K C 2.749 179.249 176.600 -0.167 0.000 1.050 19 K CA 2.073 58.043 56.287 -0.529 0.000 0.927 19 K CB -0.733 31.326 32.500 -0.735 0.000 0.714 19 K HN 0.549 nan 8.250 nan 0.000 0.447 20 S N -0.168 115.453 115.700 -0.131 0.000 2.359 20 S HA -0.095 4.376 4.470 0.002 0.000 0.224 20 S C 2.069 176.739 174.600 0.116 0.000 1.035 20 S CA 1.141 59.291 58.200 -0.083 0.000 1.018 20 S CB -0.354 62.730 63.200 -0.194 0.000 0.876 20 S HN 0.354 nan 8.310 nan 0.000 0.448 21 F N -0.229 119.831 119.950 0.184 0.000 2.134 21 F HA -0.091 4.437 4.527 0.002 0.000 0.299 21 F C 2.350 178.321 175.800 0.286 0.000 1.097 21 F CA 1.376 59.534 58.000 0.263 0.000 1.264 21 F CB -0.491 38.654 39.000 0.242 0.000 1.001 21 F HN 0.309 nan 8.300 nan 0.000 0.479 22 Y N 1.437 121.927 120.300 0.317 0.000 2.114 22 Y HA -0.259 4.292 4.550 0.002 0.000 0.284 22 Y C 2.175 178.125 175.900 0.084 0.000 1.143 22 Y CA 1.989 60.190 58.100 0.168 0.000 1.135 22 Y CB -0.437 38.031 38.460 0.014 0.000 0.980 22 Y HN 0.060 nan 8.280 nan 0.000 0.499 23 E N -1.062 119.224 120.200 0.143 0.000 2.347 23 E HA -0.057 4.294 4.350 0.002 0.000 0.196 23 E C 2.050 178.623 176.600 -0.045 0.000 1.008 23 E CA 0.730 57.141 56.400 0.019 0.000 0.852 23 E CB -0.197 29.515 29.700 0.019 0.000 0.783 23 E HN 0.605 nan 8.360 nan 0.000 0.505 24 G N -0.217 108.586 108.800 0.004 0.000 2.887 24 G HA2 0.001 3.962 3.960 0.002 0.000 0.211 24 G HA3 0.001 3.962 3.960 0.002 0.000 0.211 24 G C 0.316 174.932 174.900 -0.473 0.000 1.152 24 G CA -0.125 44.869 45.100 -0.177 0.000 0.769 24 G HN 0.165 nan 8.290 nan 0.000 0.541 25 H N -1.071 117.992 119.070 -0.012 0.000 2.954 25 H HA 0.196 4.754 4.556 0.002 0.000 0.361 25 H C 0.176 175.458 175.328 -0.076 0.000 1.122 25 H CA -0.392 55.639 56.048 -0.030 0.000 1.217 25 H CB 1.769 31.528 29.762 -0.006 0.000 1.776 25 H HN -0.055 nan 8.280 nan 0.000 0.533 26 T N 2.347 116.923 114.554 0.038 0.000 2.737 26 T HA -0.084 4.267 4.350 0.002 0.000 0.265 26 T C 2.290 176.996 174.700 0.010 0.000 1.038 26 T CA 0.717 62.808 62.100 -0.016 0.000 1.144 26 T CB 0.022 68.882 68.868 -0.015 0.000 0.866 26 T HN 0.388 nan 8.240 nan 0.000 0.434 27 L N 0.672 121.914 121.223 0.033 0.000 1.997 27 L HA -0.280 4.062 4.340 0.002 0.000 0.216 27 L C 2.964 179.868 176.870 0.056 0.000 1.074 27 L CA 1.878 56.728 54.840 0.017 0.000 0.763 27 L CB -0.741 41.303 42.059 -0.025 0.000 0.890 27 L HN 0.307 nan 8.230 nan 0.000 0.434 28 A N -0.422 122.459 122.820 0.102 0.000 1.883 28 A HA -0.274 4.048 4.320 0.002 0.000 0.217 28 A C 2.239 180.046 177.584 0.372 0.000 1.186 28 A CA 2.057 54.252 52.037 0.263 0.000 0.624 28 A CB -0.462 18.747 19.000 0.349 0.000 0.822 28 A HN 0.387 nan 8.150 nan 0.000 0.444 29 K N -0.647 119.806 120.400 0.089 0.000 2.001 29 K HA -0.254 4.067 4.320 0.002 0.000 0.214 29 K C 2.217 178.957 176.600 0.234 0.000 1.050 29 K CA 1.850 58.137 56.287 -0.001 0.000 0.934 29 K CB -0.305 32.017 32.500 -0.296 0.000 0.718 29 K HN 0.762 nan 8.250 nan 0.000 0.443 30 E N 1.227 121.503 120.200 0.125 0.000 2.070 30 E HA -0.244 4.108 4.350 0.002 0.000 0.197 30 E C 1.995 178.678 176.600 0.139 0.000 1.004 30 E CA 1.381 57.849 56.400 0.113 0.000 0.805 30 E CB -0.159 29.571 29.700 0.050 0.000 0.744 30 E HN 0.260 nan 8.360 nan 0.000 0.451 31 L N -0.397 120.900 121.223 0.122 0.000 2.217 31 L HA -0.077 4.264 4.340 0.002 0.000 0.211 31 L C 2.334 179.332 176.870 0.214 0.000 1.107 31 L CA 0.618 55.471 54.840 0.020 0.000 0.783 31 L CB -0.290 41.678 42.059 -0.152 0.000 0.919 31 L HN 0.157 nan 8.230 nan 0.000 0.442 32 F N 0.196 120.282 119.950 0.228 0.000 2.113 32 F HA -0.185 4.344 4.527 0.002 0.000 0.297 32 F C 2.710 178.615 175.800 0.175 0.000 1.103 32 F CA 1.352 59.490 58.000 0.230 0.000 1.248 32 F CB -0.124 39.051 39.000 0.293 0.000 0.999 32 F HN 0.012 nan 8.300 nan 0.000 0.475 33 E N 0.336 120.762 120.200 0.377 0.000 2.070 33 E HA -0.254 4.097 4.350 0.002 0.000 0.197 33 E C 2.309 179.017 176.600 0.181 0.000 1.004 33 E CA 1.581 58.122 56.400 0.235 0.000 0.805 33 E CB -0.224 29.592 29.700 0.192 0.000 0.744 33 E HN 0.417 nan 8.360 nan 0.000 0.451 34 R N -0.035 120.584 120.500 0.199 0.000 2.115 34 R HA -0.056 4.286 4.340 0.002 0.000 0.230 34 R C 2.319 178.732 176.300 0.189 0.000 1.111 34 R CA 1.062 57.284 56.100 0.202 0.000 0.976 34 R CB -0.202 30.253 30.300 0.259 0.000 0.870 34 R HN 0.093 nan 8.270 nan 0.000 0.445 35 A N 1.031 123.976 122.820 0.209 0.000 1.854 35 A HA -0.139 4.183 4.320 0.002 0.000 0.214 35 A C 2.176 179.756 177.584 -0.007 0.000 1.192 35 A CA 1.612 53.667 52.037 0.031 0.000 0.611 35 A CB -0.567 18.434 19.000 0.002 0.000 0.832 35 A HN 0.387 nan 8.150 nan 0.000 0.442 36 S N 0.032 115.757 115.700 0.042 0.000 2.474 36 S HA -0.147 4.324 4.470 0.002 0.000 0.235 36 S C 1.713 176.323 174.600 0.017 0.000 0.997 36 S CA 1.140 59.355 58.200 0.025 0.000 0.949 36 S CB -0.643 62.589 63.200 0.053 0.000 0.766 36 S HN 0.656 nan 8.310 nan 0.000 0.517 37 N N 1.804 120.525 118.700 0.034 0.000 2.207 37 N HA 0.021 4.762 4.740 0.002 0.000 0.182 37 N C 1.886 177.394 175.510 -0.003 0.000 1.020 37 N CA 1.137 54.201 53.050 0.023 0.000 0.858 37 N CB -0.327 38.187 38.487 0.045 0.000 0.991 37 N HN 0.541 nan 8.380 nan 0.000 0.427 38 A N 1.056 123.863 122.820 -0.022 0.000 1.929 38 A HA 0.048 4.369 4.320 0.002 0.000 0.216 38 A C 2.033 179.571 177.584 -0.077 0.000 1.176 38 A CA 0.630 52.632 52.037 -0.058 0.000 0.628 38 A CB -0.310 18.626 19.000 -0.107 0.000 0.816 38 A HN 0.307 nan 8.150 nan 0.000 0.444 39 L N -2.011 119.165 121.223 -0.078 0.000 2.607 39 L HA 0.098 4.439 4.340 0.002 0.000 0.228 39 L C 0.254 177.089 176.870 -0.059 0.000 1.123 39 L CA 0.018 54.800 54.840 -0.097 0.000 0.890 39 L CB 0.060 42.073 42.059 -0.077 0.000 1.103 39 L HN 0.242 nan 8.230 nan 0.000 0.468 40 K N -0.070 120.306 120.400 -0.039 0.000 3.016 40 K HA -0.186 4.136 4.320 0.002 0.000 0.262 40 K C -0.407 176.170 176.600 -0.039 0.000 1.043 40 K CA 1.033 57.303 56.287 -0.028 0.000 0.761 40 K CB -1.620 30.867 32.500 -0.022 0.000 1.230 40 K HN 0.384 nan 8.250 nan 0.000 0.485 41 V N -4.727 115.157 119.914 -0.051 0.000 3.167 41 V HA 0.527 4.648 4.120 0.002 0.000 0.310 41 V C -0.445 175.609 176.094 -0.067 0.000 1.207 41 V CA -1.139 61.104 62.300 -0.095 0.000 1.059 41 V CB 2.355 34.047 31.823 -0.217 0.000 1.079 41 V HN 0.066 nan 8.190 nan 0.000 0.446 42 D N 2.069 122.420 120.400 -0.082 0.000 2.374 42 D HA 0.219 4.860 4.640 0.002 0.000 0.240 42 D C 0.913 177.172 176.300 -0.069 0.000 1.229 42 D CA -0.353 53.612 54.000 -0.058 0.000 0.895 42 D CB 1.331 42.094 40.800 -0.063 0.000 1.046 42 D HN 0.528 nan 8.370 nan 0.000 0.498 43 M N 2.982 122.573 119.600 -0.016 0.000 2.175 43 M HA -0.122 4.360 4.480 0.002 0.000 0.264 43 M C 1.933 178.223 176.300 -0.018 0.000 1.063 43 M CA 1.091 56.395 55.300 0.007 0.000 1.119 43 M CB -0.656 31.948 32.600 0.008 0.000 1.377 43 M HN 0.368 nan 8.290 nan 0.000 0.415 44 K N 0.399 120.745 120.400 -0.090 0.000 2.044 44 K HA -0.226 4.095 4.320 0.002 0.000 0.210 44 K C 2.159 178.390 176.600 -0.615 0.000 1.049 44 K CA 1.698 57.597 56.287 -0.647 0.000 0.927 44 K CB 0.015 32.274 32.500 -0.401 0.000 0.713 44 K HN 0.172 nan 8.250 nan 0.000 0.443 45 K N -0.487 119.762 120.400 -0.252 0.000 2.031 45 K HA -0.077 4.244 4.320 0.002 0.000 0.205 45 K C 1.902 178.436 176.600 -0.109 0.000 1.049 45 K CA 1.788 57.995 56.287 -0.133 0.000 0.939 45 K CB -0.004 32.445 32.500 -0.085 0.000 0.717 45 K HN 0.137 nan 8.250 nan 0.000 0.438 46 T N 1.963 116.448 114.554 -0.116 0.000 2.737 46 T HA -0.144 4.207 4.350 0.002 0.000 0.269 46 T C 1.606 176.295 174.700 -0.018 0.000 1.040 46 T CA 1.440 63.495 62.100 -0.074 0.000 1.142 46 T CB -0.079 68.738 68.868 -0.084 0.000 0.861 46 T HN 0.212 nan 8.240 nan 0.000 0.456 47 L N -1.520 119.676 121.223 -0.045 0.000 2.463 47 L HA 0.335 4.676 4.340 0.002 0.000 0.219 47 L C 2.016 179.041 176.870 0.258 0.000 1.088 47 L CA 0.564 55.457 54.840 0.088 0.000 0.849 47 L CB -0.443 41.716 42.059 0.167 0.000 1.012 47 L HN 0.249 nan 8.230 nan 0.000 0.468 48 F N 0.792 120.747 119.950 0.008 0.000 2.530 48 F HA 0.146 4.674 4.527 0.002 0.000 0.292 48 F C 0.984 176.765 175.800 -0.032 0.000 1.109 48 F CA -0.181 57.793 58.000 -0.043 0.000 1.450 48 F CB 0.585 39.508 39.000 -0.128 0.000 1.114 48 F HN 0.073 nan 8.300 nan 0.000 0.560 49 E N -0.226 120.066 120.200 0.153 0.000 2.320 49 E HA 0.152 4.503 4.350 0.002 0.000 0.264 49 E C -0.610 176.020 176.600 0.051 0.000 0.923 49 E CA -0.899 55.549 56.400 0.079 0.000 0.796 49 E CB 1.374 31.104 29.700 0.051 0.000 1.262 49 E HN -0.178 nan 8.360 nan 0.000 0.428 50 E N 1.941 122.161 120.200 0.034 0.000 2.351 50 E HA 0.061 4.413 4.350 0.002 0.000 0.266 50 E C -1.024 175.583 176.600 0.013 0.000 1.031 50 E CA 0.302 56.717 56.400 0.025 0.000 0.911 50 E CB -0.052 29.660 29.700 0.019 0.000 0.986 50 E HN 0.599 nan 8.360 nan 0.000 0.446 51 N N 0.969 119.675 118.700 0.010 0.000 2.732 51 N HA 0.210 4.951 4.740 0.002 0.000 0.259 51 N C -0.000 175.509 175.510 -0.002 0.000 1.402 51 N CA -0.617 52.429 53.050 -0.006 0.000 0.829 51 N CB 0.903 39.375 38.487 -0.025 0.000 1.495 51 N HN -0.046 nan 8.380 nan 0.000 0.511 52 E N -0.358 119.835 120.200 -0.012 0.000 2.447 52 E HA 0.199 4.550 4.350 0.002 0.000 0.195 52 E C 0.919 177.522 176.600 0.004 0.000 1.028 52 E CA 0.078 56.477 56.400 -0.001 0.000 0.876 52 E CB 0.077 29.775 29.700 -0.002 0.000 0.885 52 E HN 0.579 nan 8.360 nan 0.000 0.500 53 L N 0.244 121.451 121.223 -0.027 0.000 2.179 53 L HA 0.040 4.381 4.340 0.002 0.000 0.208 53 L C 1.700 178.613 176.870 0.070 0.000 1.096 53 L CA 1.132 55.949 54.840 -0.038 0.000 0.779 53 L CB -0.217 41.696 42.059 -0.244 0.000 0.922 53 L HN 0.258 nan 8.230 nan 0.000 0.443 54 L N -0.766 120.490 121.223 0.055 0.000 2.465 54 L HA -0.160 4.181 4.340 0.002 0.000 0.224 54 L C 1.698 178.623 176.870 0.093 0.000 1.145 54 L CA 0.921 55.818 54.840 0.094 0.000 0.834 54 L CB -0.268 41.833 42.059 0.070 0.000 0.944 54 L HN 0.298 nan 8.230 nan 0.000 0.451 55 K N -0.121 120.325 120.400 0.076 0.000 2.487 55 K HA 0.028 4.350 4.320 0.002 0.000 0.192 55 K C 0.090 176.737 176.600 0.079 0.000 1.027 55 K CA 0.187 56.514 56.287 0.067 0.000 1.054 55 K CB 0.202 32.731 32.500 0.048 0.000 0.824 55 K HN 0.298 nan 8.250 nan 0.000 0.510 56 E N -0.149 120.122 120.200 0.118 0.000 2.156 56 E HA 0.137 4.488 4.350 0.002 0.000 0.279 56 E C 0.174 176.835 176.600 0.102 0.000 0.965 56 E CA -0.307 56.167 56.400 0.123 0.000 0.789 56 E CB 1.682 31.502 29.700 0.200 0.000 1.098 56 E HN -0.012 nan 8.360 nan 0.000 0.397 57 S N 2.409 118.132 115.700 0.039 0.000 2.381 57 S HA -0.311 4.160 4.470 0.002 0.000 0.230 57 S C 1.843 176.417 174.600 -0.043 0.000 1.052 57 S CA 1.753 59.952 58.200 -0.003 0.000 1.068 57 S CB -0.148 63.027 63.200 -0.041 0.000 0.918 57 S HN 0.715 nan 8.310 nan 0.000 0.448 58 A N -0.770 121.989 122.820 -0.101 0.000 2.186 58 A HA -0.063 4.258 4.320 0.002 0.000 0.219 58 A C 1.564 178.907 177.584 -0.402 0.000 1.159 58 A CA 1.300 53.168 52.037 -0.282 0.000 0.680 58 A CB -0.472 18.303 19.000 -0.375 0.000 0.787 58 A HN 0.640 nan 8.150 nan 0.000 0.467 59 Y N -1.230 119.136 120.300 0.110 0.000 2.526 59 Y HA 0.011 4.562 4.550 0.002 0.000 0.265 59 Y C 2.790 178.730 175.900 0.067 0.000 1.092 59 Y CA 0.846 58.999 58.100 0.089 0.000 1.277 59 Y CB -0.358 38.136 38.460 0.058 0.000 1.228 59 Y HN 0.366 nan 8.280 nan 0.000 0.507 60 T N -1.630 113.021 114.554 0.163 0.000 2.746 60 T HA -0.211 4.140 4.350 0.002 0.000 0.267 60 T C 1.672 176.436 174.700 0.107 0.000 1.039 60 T CA 1.635 63.809 62.100 0.124 0.000 1.142 60 T CB -0.337 68.588 68.868 0.095 0.000 0.866 60 T HN 0.313 nan 8.240 nan 0.000 0.444 61 Q N 1.356 121.198 119.800 0.070 0.000 2.050 61 Q HA -0.014 4.327 4.340 0.002 0.000 0.202 61 Q C -0.259 175.801 176.000 0.101 0.000 0.980 61 Q CA 1.669 57.513 55.803 0.068 0.000 0.840 61 Q CB -0.873 27.872 28.738 0.012 0.000 0.898 61 Q HN 0.529 nan 8.270 nan 0.000 0.424 62 P HA -0.075 nan 4.420 nan 0.000 0.222 62 P C 0.743 178.136 177.300 0.154 0.000 1.153 62 P CA 1.519 64.681 63.100 0.104 0.000 0.798 62 P CB 0.043 31.761 31.700 0.030 0.000 0.796 63 A N 0.689 123.591 122.820 0.138 0.000 1.858 63 A HA -0.161 4.160 4.320 0.002 0.000 0.216 63 A C 2.336 180.012 177.584 0.153 0.000 1.190 63 A CA 1.566 53.678 52.037 0.124 0.000 0.617 63 A CB -1.632 17.448 19.000 0.133 0.000 0.827 63 A HN 0.099 nan 8.150 nan 0.000 0.443 64 I N -1.806 118.869 120.570 0.174 0.000 2.194 64 I HA -0.310 3.861 4.170 0.002 0.000 0.246 64 I C 2.521 178.783 176.117 0.242 0.000 1.093 64 I CA 2.087 63.504 61.300 0.195 0.000 1.355 64 I CB -0.535 37.575 38.000 0.183 0.000 1.046 64 I HN 0.571 nan 8.210 nan 0.000 0.413 65 Y N 1.510 121.897 120.300 0.144 0.000 2.145 65 Y HA -0.251 4.300 4.550 0.002 0.000 0.286 65 Y C 2.407 178.438 175.900 0.219 0.000 1.145 65 Y CA 1.454 59.654 58.100 0.166 0.000 1.148 65 Y CB -0.406 38.101 38.460 0.079 0.000 0.981 65 Y HN 0.018 nan 8.280 nan 0.000 0.507 66 L N -0.542 120.696 121.223 0.025 0.000 1.963 66 L HA -0.302 4.039 4.340 0.002 0.000 0.220 66 L C 2.290 179.193 176.870 0.056 0.000 1.076 66 L CA 2.381 57.209 54.840 -0.019 0.000 0.772 66 L CB -0.779 41.230 42.059 -0.082 0.000 0.892 66 L HN 0.258 nan 8.230 nan 0.000 0.435 67 V N -0.834 119.159 119.914 0.132 0.000 2.332 67 V HA -0.283 3.839 4.120 0.002 0.000 0.248 67 V C 2.590 178.840 176.094 0.259 0.000 1.055 67 V CA 1.983 64.443 62.300 0.267 0.000 1.038 67 V CB -0.612 31.393 31.823 0.302 0.000 0.651 67 V HN 0.434 nan 8.190 nan 0.000 0.450 68 S N -1.237 114.594 115.700 0.218 0.000 2.370 68 S HA -0.241 4.230 4.470 0.002 0.000 0.226 68 S C 1.855 176.591 174.600 0.227 0.000 1.033 68 S CA 1.927 60.293 58.200 0.277 0.000 1.011 68 S CB -0.489 62.983 63.200 0.453 0.000 0.852 68 S HN 0.694 nan 8.310 nan 0.000 0.457 69 Y N 1.823 122.071 120.300 -0.085 0.000 2.128 69 Y HA -0.145 4.406 4.550 0.002 0.000 0.284 69 Y C 1.920 177.800 175.900 -0.033 0.000 1.154 69 Y CA 1.417 59.443 58.100 -0.123 0.000 1.149 69 Y CB -0.301 37.969 38.460 -0.317 0.000 0.976 69 Y HN 0.187 nan 8.280 nan 0.000 0.505 70 I N -0.327 120.291 120.570 0.080 0.000 2.252 70 I HA -0.292 3.880 4.170 0.002 0.000 0.245 70 I C 2.688 178.586 176.117 -0.365 0.000 1.102 70 I CA 1.010 62.252 61.300 -0.096 0.000 1.385 70 I CB -0.808 37.201 38.000 0.014 0.000 1.064 70 I HN 0.306 nan 8.210 nan 0.000 0.414 71 A N 0.603 123.250 122.820 -0.289 0.000 1.869 71 A HA -0.342 3.980 4.320 0.002 0.000 0.218 71 A C 2.330 179.763 177.584 -0.252 0.000 1.203 71 A CA 2.207 54.045 52.037 -0.331 0.000 0.638 71 A CB -1.347 17.690 19.000 0.061 0.000 0.831 71 A HN 0.528 nan 8.150 nan 0.000 0.450 72 Y N 0.048 120.218 120.300 -0.217 0.000 2.128 72 Y HA -0.276 4.275 4.550 0.002 0.000 0.284 72 Y C 2.614 178.349 175.900 -0.276 0.000 1.154 72 Y CA 2.546 60.533 58.100 -0.189 0.000 1.149 72 Y CB -0.453 37.958 38.460 -0.081 0.000 0.976 72 Y HN 0.352 nan 8.280 nan 0.000 0.505 73 Q N 0.201 119.936 119.800 -0.109 0.000 2.084 73 Q HA -0.123 4.218 4.340 0.002 0.000 0.202 73 Q C 2.340 178.190 176.000 -0.251 0.000 0.978 73 Q CA 1.922 57.625 55.803 -0.167 0.000 0.844 73 Q CB -0.549 28.037 28.738 -0.254 0.000 0.898 73 Q HN 0.601 nan 8.270 nan 0.000 0.426 74 L N -0.588 120.416 121.223 -0.366 0.000 2.056 74 L HA -0.174 4.167 4.340 0.002 0.000 0.207 74 L C 2.066 178.726 176.870 -0.350 0.000 1.078 74 L CA 0.559 55.146 54.840 -0.422 0.000 0.749 74 L CB -0.469 41.171 42.059 -0.698 0.000 0.901 74 L HN 0.272 nan 8.230 nan 0.000 0.433 75 L N 0.368 121.364 121.223 -0.379 0.000 2.056 75 L HA -0.205 4.137 4.340 0.002 0.000 0.207 75 L C 2.118 178.785 176.870 -0.338 0.000 1.078 75 L CA 1.872 56.489 54.840 -0.372 0.000 0.749 75 L CB -0.911 40.871 42.059 -0.461 0.000 0.901 75 L HN 0.256 nan 8.230 nan 0.000 0.433 76 N N -0.336 118.138 118.700 -0.378 0.000 2.166 76 N HA -0.274 4.467 4.740 0.002 0.000 0.186 76 N C 1.959 177.367 175.510 -0.169 0.000 1.019 76 N CA 1.605 54.474 53.050 -0.302 0.000 0.856 76 N CB -0.153 38.149 38.487 -0.307 0.000 0.993 76 N HN 0.356 nan 8.380 nan 0.000 0.426 77 K N -0.307 120.001 120.400 -0.153 0.000 2.103 77 K HA -0.117 4.205 4.320 0.002 0.000 0.207 77 K C 1.427 177.973 176.600 -0.091 0.000 1.048 77 K CA 1.294 57.520 56.287 -0.102 0.000 0.930 77 K CB 0.047 32.491 32.500 -0.093 0.000 0.716 77 K HN 0.161 nan 8.250 nan 0.000 0.444 78 Q N -0.311 119.419 119.800 -0.116 0.000 2.360 78 Q HA 0.266 4.607 4.340 0.002 0.000 0.202 78 Q C -0.607 175.336 176.000 -0.095 0.000 0.915 78 Q CA 0.199 55.946 55.803 -0.093 0.000 0.943 78 Q CB 0.976 29.659 28.738 -0.092 0.000 1.064 78 Q HN 0.331 nan 8.270 nan 0.000 0.511 79 A N 0.817 123.570 122.820 -0.111 0.000 2.401 79 A HA 0.244 4.566 4.320 0.002 0.000 0.259 79 A C 0.550 178.110 177.584 -0.040 0.000 1.103 79 A CA -0.469 51.515 52.037 -0.089 0.000 0.789 79 A CB 0.215 19.151 19.000 -0.106 0.000 1.035 79 A HN 0.399 nan 8.150 nan 0.000 0.491 80 N N 1.693 120.383 118.700 -0.017 0.000 1.444 80 N HA -0.311 4.430 4.740 0.002 0.000 0.135 80 N C 0.850 176.358 175.510 -0.005 0.000 0.224 80 N CA 2.670 55.723 53.050 0.004 0.000 1.239 80 N CB -0.977 37.537 38.487 0.045 0.000 1.316 80 N HN 1.356 nan 8.380 nan 0.000 0.549 81 G N 0.052 108.855 108.800 0.005 0.000 4.079 81 G HA2 0.569 4.531 3.960 0.002 0.000 0.271 81 G HA3 0.569 4.531 3.960 0.002 0.000 0.271 81 G C 0.024 174.930 174.900 0.009 0.000 1.144 81 G CA 0.718 45.818 45.100 -0.001 0.000 0.700 81 G HN 0.887 nan 8.290 nan 0.000 0.500 82 G N 0.284 109.083 108.800 -0.003 0.000 2.722 82 G HA2 -0.072 3.889 3.960 0.002 0.000 0.686 82 G HA3 -0.072 3.889 3.960 0.002 0.000 0.686 82 G C -0.072 174.853 174.900 0.042 0.000 1.282 82 G CA -0.786 44.315 45.100 0.002 0.000 0.817 82 G HN 0.895 nan 8.290 nan 0.000 0.605 83 L N 1.011 122.240 121.223 0.010 0.000 2.499 83 L HA 0.313 4.654 4.340 0.002 0.000 0.273 83 L C 0.975 177.975 176.870 0.217 0.000 1.195 83 L CA 0.544 55.447 54.840 0.107 0.000 0.882 83 L CB 0.488 42.479 42.059 -0.114 0.000 1.133 83 L HN 0.568 nan 8.230 nan 0.000 0.483 84 K N 4.614 125.167 120.400 0.256 0.000 2.827 84 K HA 0.318 4.639 4.320 0.002 0.000 0.186 84 K C -2.495 173.994 176.600 -0.185 0.000 1.093 84 K CA -1.400 54.945 56.287 0.098 0.000 0.993 84 K CB 1.144 33.681 32.500 0.060 0.000 1.199 84 K HN 0.290 nan 8.250 nan 0.000 0.598 85 P HA 0.017 nan 4.420 nan 0.000 0.277 85 P C 0.938 178.050 177.300 -0.313 0.000 1.240 85 P CA -0.562 62.264 63.100 -0.456 0.000 0.798 85 P CB 1.611 33.095 31.700 -0.360 0.000 0.979 86 V N 2.273 121.975 119.914 -0.354 0.000 2.626 86 V HA 0.027 4.149 4.120 0.002 0.000 0.252 86 V C 0.279 176.460 176.094 0.146 0.000 1.067 86 V CA 1.538 63.784 62.300 -0.091 0.000 1.081 86 V CB -1.119 30.671 31.823 -0.056 0.000 0.686 86 V HN 0.602 nan 8.190 nan 0.000 0.468 87 F N -1.727 118.189 119.950 -0.056 0.000 2.773 87 F HA 0.853 5.382 4.527 0.002 0.000 0.314 87 F C -0.804 175.015 175.800 0.032 0.000 1.160 87 F CA -0.981 57.042 58.000 0.039 0.000 0.920 87 F CB 0.614 39.654 39.000 0.065 0.000 1.323 87 F HN 0.009 nan 8.300 nan 0.000 0.457 88 A N 2.331 125.369 122.820 0.363 0.000 2.365 88 A HA 0.851 5.172 4.320 0.002 0.000 0.318 88 A C -1.930 175.968 177.584 0.522 0.000 1.091 88 A CA -0.885 51.361 52.037 0.348 0.000 0.763 88 A CB 1.693 20.976 19.000 0.472 0.000 1.248 88 A HN 1.047 nan 8.150 nan 0.000 0.442 89 L N 1.861 123.380 121.223 0.493 0.000 2.431 89 L HA 0.788 5.129 4.340 0.002 0.000 0.266 89 L C -0.047 177.120 176.870 0.494 0.000 0.978 89 L CA -0.392 54.724 54.840 0.460 0.000 0.822 89 L CB 2.154 44.480 42.059 0.444 0.000 1.310 89 L HN 0.944 nan 8.230 nan 0.000 0.409 90 G N 1.129 110.200 108.800 0.452 0.000 2.605 90 G HA2 0.379 4.340 3.960 0.002 0.000 0.296 90 G HA3 0.379 4.340 3.960 0.002 0.000 0.296 90 G C -1.922 173.214 174.900 0.394 0.000 1.304 90 G CA -0.316 45.057 45.100 0.456 0.000 0.941 90 G HN 0.635 nan 8.290 nan 0.000 0.475 91 H N 0.962 120.167 119.070 0.225 0.000 2.685 91 H HA 0.530 5.087 4.556 0.002 0.000 0.307 91 H C 0.884 176.269 175.328 0.094 0.000 1.017 91 H CA 0.369 56.478 56.048 0.101 0.000 1.237 91 H CB 1.023 30.708 29.762 -0.129 0.000 1.409 91 H HN 0.647 nan 8.280 nan 0.000 0.488 92 S N 3.174 118.954 115.700 0.133 0.000 4.110 92 S HA -0.296 4.176 4.470 0.002 0.000 0.573 92 S C 1.824 176.562 174.600 0.230 0.000 1.936 92 S CA 1.349 59.684 58.200 0.224 0.000 4.227 92 S CB -1.087 62.332 63.200 0.364 0.000 0.327 92 S HN 0.721 nan 8.310 nan 0.000 0.532 93 L N 2.544 123.895 121.223 0.213 0.000 2.197 93 L HA -0.084 4.257 4.340 0.002 0.000 0.215 93 L C 2.185 179.171 176.870 0.194 0.000 1.095 93 L CA 3.068 58.007 54.840 0.164 0.000 0.764 93 L CB -2.087 40.051 42.059 0.133 0.000 0.897 93 L HN 0.779 nan 8.230 nan 0.000 0.436 94 G N -0.451 108.496 108.800 0.245 0.000 2.470 94 G HA2 -0.288 3.673 3.960 0.002 0.000 0.220 94 G HA3 -0.288 3.673 3.960 0.002 0.000 0.220 94 G C 1.449 176.487 174.900 0.230 0.000 1.121 94 G CA 0.652 45.930 45.100 0.296 0.000 0.766 94 G HN 0.610 nan 8.290 nan 0.000 0.553 95 E N -0.060 120.272 120.200 0.220 0.000 2.072 95 E HA -0.098 4.253 4.350 0.002 0.000 0.191 95 E C 2.652 179.340 176.600 0.146 0.000 0.985 95 E CA 0.922 57.446 56.400 0.206 0.000 0.801 95 E CB -0.008 29.836 29.700 0.241 0.000 0.750 95 E HN 0.268 nan 8.360 nan 0.000 0.452 96 V N 0.651 120.643 119.914 0.130 0.000 2.255 96 V HA -0.305 3.817 4.120 0.002 0.000 0.247 96 V C 2.370 178.461 176.094 -0.005 0.000 1.051 96 V CA 1.997 64.338 62.300 0.069 0.000 1.018 96 V CB -0.806 31.048 31.823 0.050 0.000 0.641 96 V HN 0.242 nan 8.190 nan 0.000 0.445 97 S N 0.370 116.082 115.700 0.020 0.000 2.368 97 S HA -0.293 4.179 4.470 0.002 0.000 0.226 97 S C 2.219 176.558 174.600 -0.435 0.000 1.044 97 S CA 1.826 60.022 58.200 -0.006 0.000 1.062 97 S CB -0.691 62.513 63.200 0.006 0.000 0.931 97 S HN 0.699 nan 8.310 nan 0.000 0.440 98 A N 0.820 123.269 122.820 -0.620 0.000 1.933 98 A HA -0.040 4.282 4.320 0.002 0.000 0.218 98 A C 2.349 179.878 177.584 -0.093 0.000 1.175 98 A CA 1.513 53.257 52.037 -0.488 0.000 0.628 98 A CB -0.835 18.152 19.000 -0.022 0.000 0.814 98 A HN 0.355 nan 8.150 nan 0.000 0.444 99 V N -0.462 119.424 119.914 -0.046 0.000 2.343 99 V HA -0.212 3.910 4.120 0.002 0.000 0.247 99 V C 2.804 178.760 176.094 -0.230 0.000 1.051 99 V CA 2.250 64.510 62.300 -0.067 0.000 1.036 99 V CB -0.751 31.125 31.823 0.089 0.000 0.654 99 V HN 0.679 nan 8.190 nan 0.000 0.451 100 S N -0.034 115.589 115.700 -0.128 0.000 2.354 100 S HA -0.143 4.328 4.470 0.002 0.000 0.219 100 S C 1.891 176.438 174.600 -0.089 0.000 1.035 100 S CA 1.421 59.585 58.200 -0.061 0.000 1.037 100 S CB -0.279 63.011 63.200 0.149 0.000 0.956 100 S HN 0.356 nan 8.310 nan 0.000 0.428 101 L N 1.936 123.097 121.223 -0.104 0.000 2.456 101 L HA 0.082 4.423 4.340 0.002 0.000 0.224 101 L C 2.503 179.211 176.870 -0.270 0.000 1.148 101 L CA 1.313 55.998 54.840 -0.259 0.000 0.825 101 L CB -1.729 40.069 42.059 -0.435 0.000 0.937 101 L HN 0.421 nan 8.230 nan 0.000 0.450 102 S N -0.520 114.912 115.700 -0.447 0.000 2.522 102 S HA 0.076 4.547 4.470 0.002 0.000 0.227 102 S C 1.548 175.828 174.600 -0.533 0.000 0.986 102 S CA 0.936 58.515 58.200 -1.035 0.000 0.929 102 S CB 0.028 62.581 63.200 -1.079 0.000 0.769 102 S HN 0.644 nan 8.310 nan 0.000 0.529 103 G N -0.540 108.044 108.800 -0.360 0.000 2.192 103 G HA2 -0.119 3.843 3.960 0.002 0.000 0.193 103 G HA3 -0.119 3.843 3.960 0.002 0.000 0.193 103 G C 0.759 175.470 174.900 -0.315 0.000 0.999 103 G CA 0.039 45.018 45.100 -0.201 0.000 0.659 103 G HN 0.806 nan 8.290 nan 0.000 0.503 104 A N -0.984 121.516 122.820 -0.533 0.000 2.132 104 A HA 0.720 5.041 4.320 0.002 0.000 0.213 104 A C 0.625 178.065 177.584 -0.239 0.000 1.154 104 A CA 1.128 52.867 52.037 -0.496 0.000 0.753 104 A CB 0.232 18.683 19.000 -0.915 0.000 0.826 104 A HN 0.997 nan 8.150 nan 0.000 0.469 105 L N 0.839 121.954 121.223 -0.181 0.000 2.439 105 L HA 0.425 4.766 4.340 0.002 0.000 0.270 105 L C -1.710 175.142 176.870 -0.029 0.000 0.972 105 L CA -0.628 54.145 54.840 -0.111 0.000 0.836 105 L CB 1.870 43.849 42.059 -0.133 0.000 1.255 105 L HN 0.038 nan 8.230 nan 0.000 0.404 106 D N 2.609 122.999 120.400 -0.015 0.000 2.372 106 D HA 0.024 4.665 4.640 0.002 0.000 0.243 106 D C 1.063 177.398 176.300 0.060 0.000 1.121 106 D CA -0.066 53.966 54.000 0.053 0.000 0.898 106 D CB 0.807 41.628 40.800 0.034 0.000 1.202 106 D HN 0.422 nan 8.370 nan 0.000 0.428 107 F N 2.387 122.292 119.950 -0.076 0.000 2.054 107 F HA -0.373 4.156 4.527 0.002 0.000 0.294 107 F C 1.966 177.687 175.800 -0.133 0.000 1.126 107 F CA 2.196 60.051 58.000 -0.241 0.000 1.226 107 F CB -0.208 38.499 39.000 -0.488 0.000 0.947 107 F HN 0.385 nan 8.300 nan 0.000 0.509 108 E N 0.215 120.296 120.200 -0.199 0.000 2.070 108 E HA -0.232 4.119 4.350 0.002 0.000 0.197 108 E C 2.139 178.585 176.600 -0.256 0.000 1.004 108 E CA 2.143 58.375 56.400 -0.280 0.000 0.805 108 E CB -0.319 29.331 29.700 -0.083 0.000 0.744 108 E HN 0.472 nan 8.360 nan 0.000 0.451 109 K N -0.015 120.280 120.400 -0.174 0.000 2.211 109 K HA -0.026 4.295 4.320 0.002 0.000 0.203 109 K C 2.094 178.553 176.600 -0.234 0.000 1.050 109 K CA 0.945 57.131 56.287 -0.168 0.000 0.945 109 K CB -0.084 32.343 32.500 -0.122 0.000 0.732 109 K HN 0.115 nan 8.250 nan 0.000 0.451 110 A N 1.496 124.131 122.820 -0.309 0.000 1.873 110 A HA -0.123 4.198 4.320 0.002 0.000 0.215 110 A C 2.020 179.254 177.584 -0.583 0.000 1.186 110 A CA 0.970 52.702 52.037 -0.508 0.000 0.616 110 A CB -0.390 18.196 19.000 -0.690 0.000 0.823 110 A HN 0.064 nan 8.150 nan 0.000 0.442 111 L N 0.112 121.033 121.223 -0.504 0.000 2.043 111 L HA -0.208 4.133 4.340 0.002 0.000 0.212 111 L C 2.327 179.069 176.870 -0.213 0.000 1.075 111 L CA 2.218 56.850 54.840 -0.346 0.000 0.752 111 L CB -1.306 40.521 42.059 -0.387 0.000 0.891 111 L HN 0.466 nan 8.230 nan 0.000 0.432 112 K N -0.731 119.554 120.400 -0.192 0.000 2.103 112 K HA -0.155 4.167 4.320 0.002 0.000 0.204 112 K C 2.005 178.567 176.600 -0.063 0.000 1.052 112 K CA 0.742 56.975 56.287 -0.089 0.000 0.945 112 K CB -0.228 32.218 32.500 -0.090 0.000 0.722 112 K HN 0.099 nan 8.250 nan 0.000 0.443 113 L N 1.393 122.538 121.223 -0.130 0.000 2.156 113 L HA -0.124 4.218 4.340 0.002 0.000 0.208 113 L C 2.261 179.121 176.870 -0.017 0.000 1.095 113 L CA 1.732 56.516 54.840 -0.094 0.000 0.770 113 L CB -0.486 41.471 42.059 -0.171 0.000 0.914 113 L HN 0.260 nan 8.230 nan 0.000 0.439 114 T N -4.483 110.009 114.554 -0.104 0.000 2.942 114 T HA -0.186 4.166 4.350 0.002 0.000 0.265 114 T C 1.902 176.567 174.700 -0.058 0.000 1.062 114 T CA 1.089 63.145 62.100 -0.074 0.000 1.139 114 T CB -0.675 68.108 68.868 -0.142 0.000 0.883 114 T HN 0.537 nan 8.240 nan 0.000 0.468 115 H N 1.124 120.093 119.070 -0.168 0.000 2.387 115 H HA 0.020 4.577 4.556 0.002 0.000 0.299 115 H C 2.392 177.610 175.328 -0.182 0.000 1.090 115 H CA 1.862 57.767 56.048 -0.238 0.000 1.332 115 H CB -0.354 29.248 29.762 -0.268 0.000 1.386 115 H HN 0.275 nan 8.280 nan 0.000 0.516 116 Q N 0.309 119.981 119.800 -0.213 0.000 2.172 116 Q HA -0.008 4.333 4.340 0.002 0.000 0.200 116 Q C 2.515 178.435 176.000 -0.133 0.000 0.964 116 Q CA 1.231 56.911 55.803 -0.205 0.000 0.855 116 Q CB -0.179 28.538 28.738 -0.034 0.000 0.918 116 Q HN 0.456 nan 8.270 nan 0.000 0.444 117 R N -1.040 119.426 120.500 -0.057 0.000 2.073 117 R HA -0.105 4.236 4.340 0.002 0.000 0.234 117 R C 2.038 178.181 176.300 -0.261 0.000 1.134 117 R CA 1.509 57.466 56.100 -0.238 0.000 0.952 117 R CB -0.629 29.549 30.300 -0.205 0.000 0.850 117 R HN 0.404 nan 8.270 nan 0.000 0.433 118 G N 0.812 109.484 108.800 -0.214 0.000 2.421 118 G HA2 -0.315 3.646 3.960 0.002 0.000 0.216 118 G HA3 -0.315 3.646 3.960 0.002 0.000 0.216 118 G C 1.390 176.156 174.900 -0.223 0.000 1.171 118 G CA 0.900 45.883 45.100 -0.195 0.000 0.775 118 G HN 0.326 nan 8.290 nan 0.000 0.543 119 K N -0.385 119.824 120.400 -0.317 0.000 2.097 119 K HA 0.075 4.396 4.320 0.002 0.000 0.205 119 K C 2.531 179.013 176.600 -0.196 0.000 1.050 119 K CA 0.966 57.076 56.287 -0.294 0.000 0.938 119 K CB -0.187 32.041 32.500 -0.454 0.000 0.718 119 K HN 0.304 nan 8.250 nan 0.000 0.442 120 M N -0.108 119.375 119.600 -0.194 0.000 2.394 120 M HA -0.057 4.424 4.480 0.002 0.000 0.264 120 M C 2.022 178.224 176.300 -0.163 0.000 1.073 120 M CA 1.146 56.353 55.300 -0.155 0.000 1.111 120 M CB 0.048 32.565 32.600 -0.140 0.000 1.401 120 M HN 0.200 nan 8.290 nan 0.000 0.448 121 M N -0.619 118.868 119.600 -0.188 0.000 2.156 121 M HA -0.184 4.297 4.480 0.002 0.000 0.264 121 M C 2.077 178.307 176.300 -0.117 0.000 1.067 121 M CA 1.647 56.849 55.300 -0.164 0.000 1.131 121 M CB -0.339 32.156 32.600 -0.175 0.000 1.368 121 M HN 0.261 nan 8.290 nan 0.000 0.416 122 Q N 0.334 120.070 119.800 -0.107 0.000 2.020 122 Q HA -0.206 4.136 4.340 0.002 0.000 0.202 122 Q C 1.888 177.839 176.000 -0.081 0.000 0.982 122 Q CA 1.620 57.375 55.803 -0.080 0.000 0.838 122 Q CB -0.154 28.546 28.738 -0.064 0.000 0.899 122 Q HN 0.508 nan 8.270 nan 0.000 0.423 123 E N 0.292 120.440 120.200 -0.086 0.000 2.097 123 E HA -0.237 4.114 4.350 0.002 0.000 0.196 123 E C 1.881 178.431 176.600 -0.083 0.000 1.000 123 E CA 1.157 57.511 56.400 -0.075 0.000 0.804 123 E CB -0.137 29.520 29.700 -0.071 0.000 0.740 123 E HN 0.386 nan 8.360 nan 0.000 0.454 124 A N -0.048 122.716 122.820 -0.094 0.000 1.969 124 A HA -0.153 4.168 4.320 0.002 0.000 0.218 124 A C 2.100 179.601 177.584 -0.138 0.000 1.169 124 A CA 1.044 53.021 52.037 -0.099 0.000 0.635 124 A CB -0.264 18.679 19.000 -0.094 0.000 0.810 124 A HN 0.383 nan 8.150 nan 0.000 0.445 125 C N -0.315 118.901 119.300 -0.139 0.000 2.791 125 C HA 0.569 5.030 4.460 0.002 0.000 0.270 125 C C 1.502 176.393 174.990 -0.165 0.000 1.257 125 C CA -0.772 58.131 59.018 -0.192 0.000 1.699 125 C CB -1.784 25.882 27.740 -0.124 0.000 1.904 125 C HN 0.635 nan 8.230 nan 0.000 0.603 126 A N 1.573 124.321 122.820 -0.121 0.000 2.546 126 A HA 0.275 4.597 4.320 0.002 0.000 0.243 126 A C 0.488 178.010 177.584 -0.103 0.000 1.063 126 A CA 0.377 52.359 52.037 -0.092 0.000 0.757 126 A CB -0.481 18.478 19.000 -0.069 0.000 0.991 126 A HN 0.791 nan 8.150 nan 0.000 0.503 127 N N 1.098 119.748 118.700 -0.084 0.000 2.671 127 N HA -0.162 4.579 4.740 0.002 0.000 0.261 127 N C 0.003 175.449 175.510 -0.108 0.000 1.053 127 N CA 1.315 54.319 53.050 -0.076 0.000 0.732 127 N CB -0.658 37.794 38.487 -0.058 0.000 0.887 127 N HN 0.795 nan 8.380 nan 0.000 0.546 128 K N -0.372 119.948 120.400 -0.134 0.000 2.618 128 K HA 0.036 4.357 4.320 0.002 0.000 0.205 128 K C -0.327 176.203 176.600 -0.116 0.000 1.445 128 K CA -0.344 55.833 56.287 -0.183 0.000 1.034 128 K CB 0.659 32.914 32.500 -0.409 0.000 1.209 128 K HN 0.207 nan 8.250 nan 0.000 0.627 129 D N 2.051 122.411 120.400 -0.067 0.000 2.737 129 D HA -0.184 4.458 4.640 0.002 0.000 0.233 129 D C -0.347 175.972 176.300 0.031 0.000 1.155 129 D CA 0.926 54.918 54.000 -0.014 0.000 0.667 129 D CB -0.843 39.959 40.800 0.003 0.000 1.060 129 D HN 0.432 nan 8.370 nan 0.000 0.427 130 A N -0.429 122.393 122.820 0.004 0.000 2.425 130 A HA 0.588 4.909 4.320 0.002 0.000 0.242 130 A C 0.670 178.344 177.584 0.149 0.000 1.077 130 A CA 0.724 52.830 52.037 0.115 0.000 0.781 130 A CB 1.058 20.084 19.000 0.044 0.000 1.020 130 A HN 0.378 nan 8.150 nan 0.000 0.494 131 S N -0.405 115.429 115.700 0.224 0.000 2.636 131 S HA 0.720 5.191 4.470 0.002 0.000 0.268 131 S C -1.196 173.528 174.600 0.206 0.000 1.159 131 S CA -0.583 57.745 58.200 0.213 0.000 0.815 131 S CB 0.896 64.260 63.200 0.272 0.000 1.130 131 S HN 0.713 nan 8.310 nan 0.000 0.471 132 M N 2.188 121.897 119.600 0.181 0.000 2.393 132 M HA 0.556 5.037 4.480 0.002 0.000 0.299 132 M C -1.083 175.236 176.300 0.032 0.000 1.103 132 M CA -0.146 55.216 55.300 0.104 0.000 0.910 132 M CB 2.217 34.867 32.600 0.082 0.000 1.659 132 M HN 0.688 nan 8.290 nan 0.000 0.445 133 M N 3.290 122.832 119.600 -0.096 0.000 2.259 133 M HA 0.551 5.032 4.480 0.002 0.000 0.304 133 M C -1.675 174.512 176.300 -0.189 0.000 1.019 133 M CA -0.841 54.274 55.300 -0.309 0.000 0.922 133 M CB 1.535 33.789 32.600 -0.577 0.000 1.600 133 M HN 0.444 nan 8.290 nan 0.000 0.433 134 V N 5.557 125.374 119.914 -0.161 0.000 2.461 134 V HA 0.315 4.436 4.120 0.002 0.000 0.275 134 V C -0.363 175.673 176.094 -0.097 0.000 1.047 134 V CA -0.501 61.744 62.300 -0.091 0.000 0.955 134 V CB 1.198 32.990 31.823 -0.051 0.000 0.988 134 V HN 0.628 nan 8.190 nan 0.000 0.471 135 V N 6.658 126.536 119.914 -0.060 0.000 2.384 135 V HA 0.469 4.591 4.120 0.002 0.000 0.287 135 V C -0.401 175.688 176.094 -0.007 0.000 1.020 135 V CA -0.580 61.697 62.300 -0.040 0.000 0.850 135 V CB 1.601 33.407 31.823 -0.030 0.000 0.987 135 V HN 0.635 nan 8.190 nan 0.000 0.436 136 L N 4.400 125.620 121.223 -0.005 0.000 2.333 136 L HA 0.917 5.258 4.340 0.002 0.000 0.280 136 L C 0.546 177.423 176.870 0.011 0.000 1.004 136 L CA 0.876 55.722 54.840 0.009 0.000 0.820 136 L CB 1.409 43.472 42.059 0.008 0.000 1.247 136 L HN 0.893 nan 8.230 nan 0.000 0.416 137 G N 3.596 112.407 108.800 0.018 0.000 2.173 137 G HA2 -0.034 3.927 3.960 0.002 0.000 0.174 137 G HA3 -0.034 3.927 3.960 0.002 0.000 0.174 137 G C -0.751 174.158 174.900 0.016 0.000 1.025 137 G CA -0.128 44.982 45.100 0.016 0.000 0.706 137 G HN 0.842 nan 8.290 nan 0.000 0.499 138 V N 0.776 120.703 119.914 0.023 0.000 2.655 138 V HA 0.670 4.791 4.120 0.002 0.000 0.301 138 V C 0.838 176.950 176.094 0.030 0.000 1.082 138 V CA -0.534 61.779 62.300 0.022 0.000 0.899 138 V CB 1.614 33.449 31.823 0.020 0.000 1.014 138 V HN 1.369 nan 8.190 nan 0.000 0.429 139 S N 3.328 119.039 115.700 0.018 0.000 2.561 139 S HA -0.002 4.470 4.470 0.002 0.000 0.294 139 S C 0.883 175.496 174.600 0.020 0.000 1.294 139 S CA 0.300 58.506 58.200 0.010 0.000 1.055 139 S CB 0.518 63.714 63.200 -0.006 0.000 0.819 139 S HN 0.887 nan 8.310 nan 0.000 0.503 140 E N 1.502 121.699 120.200 -0.004 0.000 2.405 140 E HA -0.013 4.338 4.350 0.002 0.000 0.194 140 E C 0.763 177.301 176.600 -0.103 0.000 1.149 140 E CA 0.576 56.958 56.400 -0.030 0.000 0.933 140 E CB -0.364 29.227 29.700 -0.182 0.000 1.028 140 E HN 0.968 nan 8.360 nan 0.000 0.487 141 E N 0.561 120.736 120.200 -0.041 0.000 2.583 141 E HA -0.042 4.309 4.350 0.002 0.000 0.204 141 E C 1.314 177.910 176.600 -0.006 0.000 0.860 141 E CA 0.677 57.051 56.400 -0.043 0.000 1.473 141 E CB 0.212 29.876 29.700 -0.060 0.000 1.469 141 E HN 0.196 nan 8.360 nan 0.000 0.788 142 S N 1.000 116.701 115.700 0.002 0.000 2.414 142 S HA 0.007 4.479 4.470 0.002 0.000 0.227 142 S C 1.999 176.610 174.600 0.018 0.000 1.022 142 S CA 0.331 58.535 58.200 0.006 0.000 0.958 142 S CB -0.250 62.951 63.200 0.002 0.000 0.797 142 S HN 0.211 nan 8.310 nan 0.000 0.493 143 L N 0.613 121.859 121.223 0.039 0.000 2.141 143 L HA 0.087 4.429 4.340 0.002 0.000 0.209 143 L C 2.487 179.398 176.870 0.069 0.000 1.094 143 L CA 0.821 55.694 54.840 0.056 0.000 0.763 143 L CB -0.370 41.745 42.059 0.093 0.000 0.908 143 L HN 0.310 nan 8.230 nan 0.000 0.437 144 L N -1.212 120.065 121.223 0.089 0.000 2.141 144 L HA -0.180 4.162 4.340 0.002 0.000 0.209 144 L C 2.570 179.462 176.870 0.036 0.000 1.094 144 L CA 1.041 55.938 54.840 0.094 0.000 0.763 144 L CB -0.018 42.096 42.059 0.092 0.000 0.908 144 L HN 0.176 nan 8.230 nan 0.000 0.437 145 S N -0.093 115.616 115.700 0.016 0.000 2.368 145 S HA -0.121 4.351 4.470 0.002 0.000 0.224 145 S C 1.819 176.408 174.600 -0.019 0.000 1.029 145 S CA 1.407 59.605 58.200 -0.003 0.000 0.988 145 S CB -0.322 62.875 63.200 -0.005 0.000 0.838 145 S HN 0.389 nan 8.310 nan 0.000 0.462 146 L N 0.693 121.904 121.223 -0.020 0.000 2.056 146 L HA -0.098 4.243 4.340 0.002 0.000 0.207 146 L C 2.450 179.275 176.870 -0.075 0.000 1.078 146 L CA 0.849 55.665 54.840 -0.040 0.000 0.749 146 L CB -1.160 40.881 42.059 -0.031 0.000 0.901 146 L HN 0.368 nan 8.230 nan 0.000 0.433 147 C N -0.299 118.954 119.300 -0.078 0.000 2.419 147 C HA -0.150 4.312 4.460 0.002 0.000 0.281 147 C C 2.799 177.668 174.990 -0.202 0.000 1.336 147 C CA 0.575 59.498 59.018 -0.157 0.000 1.770 147 C CB -0.781 26.895 27.740 -0.108 0.000 1.929 147 C HN 0.515 nan 8.230 nan 0.000 0.509 148 Q N 0.189 119.923 119.800 -0.109 0.000 2.369 148 Q HA -0.003 4.339 4.340 0.002 0.000 0.206 148 Q C 2.208 178.151 176.000 -0.096 0.000 0.963 148 Q CA 1.258 57.008 55.803 -0.088 0.000 0.894 148 Q CB -0.011 28.706 28.738 -0.035 0.000 0.965 148 Q HN 0.633 nan 8.270 nan 0.000 0.475 149 R N -1.951 118.488 120.500 -0.101 0.000 2.257 149 R HA 0.213 4.554 4.340 0.002 0.000 0.195 149 R C 0.087 176.321 176.300 -0.110 0.000 0.921 149 R CA 0.578 56.627 56.100 -0.086 0.000 1.069 149 R CB 0.527 30.792 30.300 -0.058 0.000 1.115 149 R HN 0.004 nan 8.270 nan 0.000 0.571 150 T N 3.206 117.674 114.554 -0.143 0.000 2.869 150 T HA 0.178 4.529 4.350 0.002 0.000 0.295 150 T C 0.008 174.553 174.700 -0.258 0.000 0.987 150 T CA -0.492 61.512 62.100 -0.160 0.000 1.109 150 T CB 1.335 70.115 68.868 -0.146 0.000 0.932 150 T HN 0.156 nan 8.240 nan 0.000 0.518 151 K N 2.002 122.273 120.400 -0.215 0.000 2.098 151 K HA 0.350 4.671 4.320 0.002 0.000 0.244 151 K C 0.218 176.624 176.600 -0.324 0.000 1.014 151 K CA -0.856 55.264 56.287 -0.278 0.000 0.917 151 K CB 0.333 32.755 32.500 -0.130 0.000 1.072 151 K HN 0.356 nan 8.250 nan 0.000 0.477 152 N N -1.212 117.251 118.700 -0.395 0.000 2.693 152 N HA -0.151 4.590 4.740 0.002 0.000 0.249 152 N C -1.564 173.797 175.510 -0.247 0.000 1.119 152 N CA 0.936 53.882 53.050 -0.174 0.000 0.717 152 N CB -0.898 37.659 38.487 0.116 0.000 1.071 152 N HN 0.393 nan 8.380 nan 0.000 0.555 153 V N 0.360 119.834 119.914 -0.734 0.000 2.697 153 V HA 0.461 4.583 4.120 0.002 0.000 0.300 153 V C -0.613 175.127 176.094 -0.591 0.000 1.115 153 V CA -0.829 61.247 62.300 -0.374 0.000 0.912 153 V CB 2.142 33.833 31.823 -0.220 0.000 1.024 153 V HN 0.162 nan 8.190 nan 0.000 0.431 154 W N 1.882 123.102 121.300 -0.134 0.000 2.929 154 W HA 0.503 5.165 4.660 0.002 0.000 0.345 154 W C -0.423 176.036 176.519 -0.099 0.000 1.151 154 W CA -0.851 56.428 57.345 -0.111 0.000 1.111 154 W CB 1.873 31.248 29.460 -0.143 0.000 1.449 154 W HN 0.400 nan 8.180 nan 0.000 0.572 155 C N 1.646 121.034 119.300 0.147 0.000 2.601 155 C HA 0.455 4.917 4.460 0.002 0.000 0.409 155 C C 1.267 176.187 174.990 -0.117 0.000 1.293 155 C CA 0.337 59.334 59.018 -0.035 0.000 2.101 155 C CB 0.351 28.052 27.740 -0.065 0.000 2.639 155 C HN 0.785 nan 8.230 nan 0.000 0.592 156 A N 3.399 126.090 122.820 -0.215 0.000 1.964 156 A HA 0.292 4.613 4.320 0.002 0.000 0.198 156 A C 0.398 177.793 177.584 -0.315 0.000 1.599 156 A CA 0.140 52.083 52.037 -0.157 0.000 0.968 156 A CB 0.007 19.004 19.000 -0.005 0.000 1.029 156 A HN 0.887 nan 8.150 nan 0.000 0.508 157 N N -0.887 117.602 118.700 -0.351 0.000 2.296 157 N HA 0.550 5.292 4.740 0.002 0.000 0.294 157 N C -1.860 173.424 175.510 -0.378 0.000 1.033 157 N CA -0.347 52.519 53.050 -0.307 0.000 0.839 157 N CB 1.656 40.112 38.487 -0.050 0.000 1.395 157 N HN 0.209 nan 8.380 nan 0.000 0.479 158 F N 1.684 121.649 119.950 0.025 0.000 2.303 158 F HA 0.347 4.876 4.527 0.002 0.000 0.368 158 F C 0.962 176.827 175.800 0.108 0.000 1.105 158 F CA -0.777 57.253 58.000 0.051 0.000 1.153 158 F CB 0.656 39.675 39.000 0.031 0.000 1.362 158 F HN 0.460 nan 8.300 nan 0.000 0.511 159 N N 2.043 120.903 118.700 0.267 0.000 2.280 159 N HA 0.211 4.952 4.740 0.002 0.000 0.192 159 N C 0.877 176.543 175.510 0.261 0.000 1.109 159 N CA 0.604 53.818 53.050 0.273 0.000 0.855 159 N CB 0.639 39.225 38.487 0.166 0.000 0.974 159 N HN 0.810 nan 8.380 nan 0.000 0.482 160 G N -0.271 108.652 108.800 0.205 0.000 2.757 160 G HA2 0.075 4.037 3.960 0.002 0.000 0.638 160 G HA3 0.075 4.037 3.960 0.002 0.000 0.638 160 G C 0.441 175.402 174.900 0.102 0.000 1.344 160 G CA -0.067 45.116 45.100 0.138 0.000 0.855 160 G HN 0.607 nan 8.290 nan 0.000 0.537 161 G N -0.720 108.123 108.800 0.070 0.000 2.416 161 G HA2 0.010 3.971 3.960 0.002 0.000 0.301 161 G HA3 0.010 3.971 3.960 0.002 0.000 0.301 161 G C 1.064 175.995 174.900 0.051 0.000 0.985 161 G CA 1.361 46.492 45.100 0.052 0.000 0.934 161 G HN 2.253 nan 8.290 nan 0.000 0.513 162 M N -2.294 117.340 119.600 0.058 0.000 2.436 162 M HA -0.229 4.252 4.480 0.002 0.000 0.197 162 M C 0.632 176.972 176.300 0.066 0.000 0.442 162 M CA 1.820 57.156 55.300 0.061 0.000 0.473 162 M CB -1.340 31.284 32.600 0.039 0.000 1.685 162 M HN 0.657 nan 8.290 nan 0.000 0.835 163 Q N 1.601 121.447 119.800 0.076 0.000 2.322 163 Q HA 0.537 4.878 4.340 0.002 0.000 0.256 163 Q C -1.226 174.829 176.000 0.092 0.000 0.960 163 Q CA -0.313 55.528 55.803 0.064 0.000 0.934 163 Q CB 1.133 29.900 28.738 0.048 0.000 1.200 163 Q HN 0.294 nan 8.270 nan 0.000 0.435 164 V N 4.746 124.702 119.914 0.070 0.000 2.483 164 V HA 0.331 4.453 4.120 0.002 0.000 0.297 164 V C -0.332 175.757 176.094 -0.007 0.000 1.027 164 V CA -0.868 61.472 62.300 0.067 0.000 0.855 164 V CB 1.850 33.759 31.823 0.144 0.000 0.995 164 V HN 0.566 nan 8.190 nan 0.000 0.424 165 V N 6.289 126.174 119.914 -0.048 0.000 2.465 165 V HA 0.445 4.566 4.120 0.002 0.000 0.279 165 V C 0.071 176.125 176.094 -0.067 0.000 1.045 165 V CA -0.293 61.976 62.300 -0.051 0.000 0.938 165 V CB 1.385 33.194 31.823 -0.024 0.000 0.986 165 V HN 0.613 nan 8.190 nan 0.000 0.467 166 L N 3.864 125.058 121.223 -0.047 0.000 2.334 166 L HA 0.912 5.253 4.340 0.002 0.000 0.272 166 L C 0.140 177.024 176.870 0.024 0.000 1.020 166 L CA -0.548 54.281 54.840 -0.019 0.000 0.812 166 L CB 1.891 43.930 42.059 -0.032 0.000 1.264 166 L HN 0.740 nan 8.230 nan 0.000 0.439 167 A N 0.854 123.722 122.820 0.080 0.000 2.435 167 A HA 0.966 5.287 4.320 0.002 0.000 0.304 167 A C -0.219 177.477 177.584 0.188 0.000 1.064 167 A CA 0.169 52.279 52.037 0.122 0.000 0.727 167 A CB 1.922 20.971 19.000 0.080 0.000 1.284 167 A HN 0.897 nan 8.150 nan 0.000 0.415 168 G N -0.859 108.088 108.800 0.245 0.000 2.373 168 G HA2 0.451 4.412 3.960 0.002 0.000 0.250 168 G HA3 0.451 4.412 3.960 0.002 0.000 0.250 168 G C -1.100 174.106 174.900 0.510 0.000 1.304 168 G CA -0.010 45.308 45.100 0.363 0.000 0.948 168 G HN 1.345 nan 8.290 nan 0.000 0.474 169 V N 1.760 121.950 119.914 0.459 0.000 2.637 169 V HA 0.197 4.318 4.120 0.002 0.000 0.296 169 V C 1.958 178.190 176.094 0.230 0.000 1.046 169 V CA 0.929 63.418 62.300 0.315 0.000 1.066 169 V CB 1.313 33.288 31.823 0.253 0.000 0.968 169 V HN 0.863 nan 8.190 nan 0.000 0.483 170 K N 2.586 123.094 120.400 0.180 0.000 2.059 170 K HA -0.221 4.100 4.320 0.002 0.000 0.212 170 K C 1.605 178.281 176.600 0.127 0.000 1.050 170 K CA 2.145 58.522 56.287 0.149 0.000 0.927 170 K CB -0.059 32.461 32.500 0.033 0.000 0.714 170 K HN 0.786 nan 8.250 nan 0.000 0.447 171 D N 0.559 121.011 120.400 0.087 0.000 2.084 171 D HA -0.138 4.504 4.640 0.002 0.000 0.194 171 D C 1.470 177.829 176.300 0.098 0.000 0.990 171 D CA 1.478 55.520 54.000 0.069 0.000 0.826 171 D CB -0.259 40.569 40.800 0.048 0.000 0.971 171 D HN 0.243 nan 8.370 nan 0.000 0.453 172 D N 0.111 120.574 120.400 0.105 0.000 2.144 172 D HA -0.086 4.555 4.640 0.002 0.000 0.199 172 D C 2.251 178.608 176.300 0.095 0.000 0.984 172 D CA 0.426 54.475 54.000 0.081 0.000 0.834 172 D CB -0.241 40.596 40.800 0.061 0.000 0.955 172 D HN 0.226 nan 8.370 nan 0.000 0.465 173 L N 0.403 121.721 121.223 0.158 0.000 2.005 173 L HA -0.122 4.219 4.340 0.002 0.000 0.207 173 L C 2.453 179.476 176.870 0.254 0.000 1.072 173 L CA 0.976 55.920 54.840 0.173 0.000 0.744 173 L CB -0.533 41.673 42.059 0.244 0.000 0.895 173 L HN -0.044 nan 8.230 nan 0.000 0.433 174 K N 1.069 121.716 120.400 0.412 0.000 2.074 174 K HA -0.182 4.139 4.320 0.002 0.000 0.209 174 K C 1.668 178.379 176.600 0.185 0.000 1.048 174 K CA 1.784 58.303 56.287 0.386 0.000 0.926 174 K CB -0.104 32.476 32.500 0.133 0.000 0.713 174 K HN 0.308 nan 8.250 nan 0.000 0.444 175 A N 0.604 123.495 122.820 0.118 0.000 2.327 175 A HA 0.075 4.396 4.320 0.002 0.000 0.228 175 A C 1.381 178.998 177.584 0.055 0.000 1.275 175 A CA 0.061 52.140 52.037 0.070 0.000 0.875 175 A CB -0.068 18.961 19.000 0.048 0.000 0.925 175 A HN 0.301 nan 8.150 nan 0.000 0.493 176 L N -1.644 119.617 121.223 0.063 0.000 2.858 176 L HA 0.307 4.648 4.340 0.002 0.000 0.251 176 L C 1.609 178.494 176.870 0.026 0.000 1.149 176 L CA 0.560 55.419 54.840 0.031 0.000 0.955 176 L CB 0.121 42.189 42.059 0.015 0.000 1.289 176 L HN 0.489 nan 8.230 nan 0.000 0.542 177 E N 0.225 120.453 120.200 0.047 0.000 2.106 177 E HA -0.127 4.225 4.350 0.002 0.000 0.192 177 E C -0.765 175.851 176.600 0.027 0.000 0.984 177 E CA 0.813 57.236 56.400 0.038 0.000 0.806 177 E CB -0.372 29.372 29.700 0.074 0.000 0.750 177 E HN 0.375 nan 8.360 nan 0.000 0.458 178 P HA -0.203 nan 4.420 nan 0.000 0.213 178 P C 1.661 178.968 177.300 0.012 0.000 1.170 178 P CA 2.437 65.549 63.100 0.020 0.000 0.902 178 P CB -0.433 31.278 31.700 0.019 0.000 0.789 179 T N -1.817 112.743 114.554 0.009 0.000 2.803 179 T HA -0.143 4.208 4.350 0.002 0.000 0.269 179 T C 1.786 176.487 174.700 0.002 0.000 1.052 179 T CA 1.176 63.278 62.100 0.003 0.000 1.136 179 T CB -1.020 67.848 68.868 -0.001 0.000 0.864 179 T HN -0.060 nan 8.240 nan 0.000 0.467 180 L N -0.035 121.188 121.223 0.001 0.000 2.156 180 L HA 0.134 4.475 4.340 0.002 0.000 0.208 180 L C 2.939 179.810 176.870 0.002 0.000 1.095 180 L CA 1.267 56.106 54.840 -0.002 0.000 0.770 180 L CB -0.384 41.669 42.059 -0.010 0.000 0.914 180 L HN 0.252 nan 8.230 nan 0.000 0.439 181 K N 0.218 120.621 120.400 0.006 0.000 2.097 181 K HA -0.192 4.129 4.320 0.002 0.000 0.205 181 K C 1.967 178.571 176.600 0.007 0.000 1.050 181 K CA 1.193 57.485 56.287 0.008 0.000 0.938 181 K CB 0.098 32.605 32.500 0.012 0.000 0.718 181 K HN 0.274 nan 8.250 nan 0.000 0.442 182 E N -0.006 120.197 120.200 0.006 0.000 2.110 182 E HA -0.157 4.194 4.350 0.002 0.000 0.193 182 E C 1.295 177.897 176.600 0.003 0.000 0.988 182 E CA 1.258 57.661 56.400 0.004 0.000 0.804 182 E CB 0.032 29.734 29.700 0.003 0.000 0.745 182 E HN 0.376 nan 8.360 nan 0.000 0.458 183 M N -0.327 119.275 119.600 0.003 0.000 2.581 183 M HA 0.143 4.625 4.480 0.002 0.000 0.224 183 M C 0.611 176.914 176.300 0.004 0.000 1.171 183 M CA 0.308 55.610 55.300 0.003 0.000 0.993 183 M CB 0.639 33.241 32.600 0.002 0.000 1.685 183 M HN 0.095 nan 8.290 nan 0.000 0.479 184 G N 1.609 110.412 108.800 0.005 0.000 2.324 184 G HA2 -0.145 3.816 3.960 0.002 0.000 0.292 184 G HA3 -0.145 3.816 3.960 0.002 0.000 0.292 184 G C -0.053 174.850 174.900 0.006 0.000 1.079 184 G CA 0.067 45.170 45.100 0.006 0.000 1.026 184 G HN 0.732 nan 8.290 nan 0.000 0.506 185 A N 0.216 123.039 122.820 0.005 0.000 2.404 185 A HA 0.678 4.999 4.320 0.002 0.000 0.273 185 A C 1.339 178.926 177.584 0.005 0.000 1.144 185 A CA 0.008 52.047 52.037 0.003 0.000 0.806 185 A CB 0.489 19.488 19.000 -0.002 0.000 1.080 185 A HN 0.263 nan 8.150 nan 0.000 0.509 186 K N 1.013 121.416 120.400 0.006 0.000 2.418 186 K HA 0.107 4.428 4.320 0.002 0.000 0.195 186 K C 0.610 177.215 176.600 0.007 0.000 1.035 186 K CA 0.709 57.000 56.287 0.007 0.000 1.003 186 K CB 0.015 32.520 32.500 0.009 0.000 0.793 186 K HN 0.771 nan 8.250 nan 0.000 0.494 187 R N -0.965 119.537 120.500 0.003 0.000 2.728 187 R HA 0.239 4.581 4.340 0.002 0.000 0.259 187 R C -1.984 174.309 176.300 -0.013 0.000 1.057 187 R CA -0.324 55.778 56.100 0.002 0.000 0.908 187 R CB 1.528 31.831 30.300 0.004 0.000 1.259 187 R HN -0.203 nan 8.270 nan 0.000 0.472 188 V N 3.697 123.601 119.914 -0.015 0.000 2.559 188 V HA 0.381 4.503 4.120 0.002 0.000 0.289 188 V C -1.000 175.061 176.094 -0.056 0.000 1.036 188 V CA -0.673 61.592 62.300 -0.060 0.000 0.887 188 V CB 1.855 33.640 31.823 -0.064 0.000 1.022 188 V HN 0.456 nan 8.190 nan 0.000 0.442 189 V N 4.844 124.708 119.914 -0.083 0.000 2.540 189 V HA 0.559 4.680 4.120 0.002 0.000 0.302 189 V C -0.313 175.732 176.094 -0.082 0.000 1.035 189 V CA -0.741 61.551 62.300 -0.012 0.000 0.873 189 V CB 1.918 33.758 31.823 0.028 0.000 0.992 189 V HN 0.605 nan 8.190 nan 0.000 0.428 190 F N 3.690 123.654 119.950 0.022 0.000 2.410 190 F HA 0.452 4.981 4.527 0.002 0.000 0.334 190 F C 0.398 176.212 175.800 0.024 0.000 1.134 190 F CA -0.132 57.883 58.000 0.026 0.000 1.227 190 F CB 0.694 39.710 39.000 0.027 0.000 1.194 190 F HN 0.213 nan 8.300 nan 0.000 0.571 191 L N 2.079 123.424 121.223 0.203 0.000 2.295 191 L HA 0.299 4.641 4.340 0.002 0.000 0.285 191 L C -0.132 176.814 176.870 0.126 0.000 1.035 191 L CA -0.749 54.164 54.840 0.123 0.000 0.806 191 L CB 1.258 43.364 42.059 0.078 0.000 1.214 191 L HN 0.533 nan 8.230 nan 0.000 0.426 192 E N 5.669 125.923 120.200 0.090 0.000 1.800 192 E HA 0.177 4.529 4.350 0.002 0.000 0.262 192 E C -0.633 176.004 176.600 0.062 0.000 1.219 192 E CA 0.302 56.745 56.400 0.070 0.000 1.051 192 E CB -0.070 29.663 29.700 0.054 0.000 1.074 192 E HN 0.366 nan 8.360 nan 0.000 0.433 193 M N -0.992 118.649 119.600 0.068 0.000 2.342 193 M HA 0.232 4.713 4.480 0.002 0.000 0.276 193 M C -0.681 175.655 176.300 0.060 0.000 1.054 193 M CA -0.757 54.577 55.300 0.057 0.000 0.930 193 M CB 1.539 34.173 32.600 0.055 0.000 1.929 193 M HN 0.006 nan 8.290 nan 0.000 0.492 194 S N 1.187 116.910 115.700 0.038 0.000 2.994 194 S HA 0.482 4.954 4.470 0.002 0.000 0.247 194 S C -0.187 174.426 174.600 0.022 0.000 1.323 194 S CA -0.545 57.673 58.200 0.030 0.000 1.246 194 S CB -0.187 63.019 63.200 0.009 0.000 0.994 194 S HN 0.615 nan 8.310 nan 0.000 0.484 195 V N 0.530 120.469 119.914 0.041 0.000 2.841 195 V HA 0.818 4.939 4.120 0.002 0.000 0.310 195 V C -1.230 174.913 176.094 0.083 0.000 1.090 195 V CA -0.735 61.585 62.300 0.033 0.000 0.930 195 V CB 2.112 33.933 31.823 -0.003 0.000 1.014 195 V HN 0.514 nan 8.190 nan 0.000 0.425 196 A N 4.178 127.071 122.820 0.121 0.000 2.709 196 A HA 0.725 5.046 4.320 0.002 0.000 0.332 196 A C 0.130 177.756 177.584 0.071 0.000 1.241 196 A CA 0.003 52.142 52.037 0.170 0.000 0.782 196 A CB 0.411 19.637 19.000 0.378 0.000 1.109 196 A HN 1.218 nan 8.150 nan 0.000 0.472 197 S N 1.153 116.842 115.700 -0.018 0.000 2.624 197 S HA 0.440 4.911 4.470 0.002 0.000 0.263 197 S C 0.441 174.949 174.600 -0.153 0.000 1.287 197 S CA -0.042 58.043 58.200 -0.192 0.000 0.990 197 S CB 0.008 62.997 63.200 -0.351 0.000 0.950 197 S HN 0.821 nan 8.310 nan 0.000 0.561 198 H N -1.539 117.464 119.070 -0.110 0.000 2.826 198 H HA -0.147 4.410 4.556 0.002 0.000 0.306 198 H C 0.294 175.501 175.328 -0.202 0.000 1.235 198 H CA 0.784 56.753 56.048 -0.132 0.000 1.150 198 H CB -2.536 27.164 29.762 -0.104 0.000 1.409 198 H HN 1.079 nan 8.280 nan 0.000 0.420 199 C N -5.517 113.623 119.300 -0.268 0.000 3.295 199 C HA 0.352 4.813 4.460 0.002 0.000 0.341 199 C C -1.657 172.939 174.990 -0.656 0.000 1.418 199 C CA -1.383 57.284 59.018 -0.585 0.000 1.240 199 C CB 1.558 28.805 27.740 -0.821 0.000 1.562 199 C HN -0.074 nan 8.230 nan 0.000 0.457 200 P HA -0.117 nan 4.420 nan 0.000 0.219 200 P C 1.298 178.418 177.300 -0.299 0.000 1.145 200 P CA 1.708 64.465 63.100 -0.573 0.000 0.813 200 P CB -0.166 31.151 31.700 -0.637 0.000 0.771 201 F N -2.100 117.566 119.950 -0.475 0.000 2.307 201 F HA -0.159 4.370 4.527 0.002 0.000 0.301 201 F C 1.447 177.129 175.800 -0.197 0.000 1.076 201 F CA 0.056 57.898 58.000 -0.262 0.000 1.383 201 F CB -0.174 38.704 39.000 -0.204 0.000 1.055 201 F HN -0.091 nan 8.300 nan 0.000 0.526 202 L N -0.546 120.653 121.223 -0.039 0.000 2.628 202 L HA 0.041 4.382 4.340 0.002 0.000 0.229 202 L C 1.822 178.647 176.870 -0.075 0.000 1.137 202 L CA 0.433 55.220 54.840 -0.087 0.000 0.909 202 L CB -0.614 41.348 42.059 -0.162 0.000 1.137 202 L HN -0.117 nan 8.230 nan 0.000 0.470 203 E N 0.651 120.817 120.200 -0.056 0.000 2.048 203 E HA -0.223 4.129 4.350 0.002 0.000 0.202 203 E C -0.303 176.293 176.600 -0.006 0.000 1.021 203 E CA 1.845 58.227 56.400 -0.030 0.000 0.825 203 E CB -1.345 28.341 29.700 -0.023 0.000 0.756 203 E HN 0.289 nan 8.360 nan 0.000 0.454 204 P HA -0.197 nan 4.420 nan 0.000 0.218 204 P C 1.756 179.068 177.300 0.020 0.000 1.152 204 P CA 2.003 65.103 63.100 0.000 0.000 0.857 204 P CB -0.342 31.346 31.700 -0.020 0.000 0.787 205 M N -3.783 115.813 119.600 -0.006 0.000 2.541 205 M HA 0.025 4.507 4.480 0.002 0.000 0.252 205 M C 1.370 177.705 176.300 0.059 0.000 1.125 205 M CA 1.149 56.449 55.300 0.001 0.000 1.091 205 M CB -0.468 32.080 32.600 -0.086 0.000 1.420 205 M HN -0.257 nan 8.290 nan 0.000 0.486 206 I N 1.007 121.616 120.570 0.065 0.000 2.127 206 I HA -0.241 3.930 4.170 0.002 0.000 0.241 206 I C 2.470 178.689 176.117 0.170 0.000 1.075 206 I CA 1.740 63.106 61.300 0.110 0.000 1.334 206 I CB -1.618 36.431 38.000 0.081 0.000 1.040 206 I HN 0.401 nan 8.210 nan 0.000 0.405 207 F N 2.091 122.061 119.950 0.033 0.000 2.146 207 F HA -0.189 4.339 4.527 0.002 0.000 0.298 207 F C 2.490 178.305 175.800 0.024 0.000 1.096 207 F CA 1.685 59.697 58.000 0.020 0.000 1.275 207 F CB -0.245 38.756 39.000 0.002 0.000 1.008 207 F HN -0.040 nan 8.300 nan 0.000 0.480 208 K N -0.849 119.575 120.400 0.039 0.000 2.097 208 K HA -0.194 4.128 4.320 0.002 0.000 0.206 208 K C 2.045 178.604 176.600 -0.069 0.000 1.049 208 K CA 1.695 57.947 56.287 -0.059 0.000 0.933 208 K CB -0.602 31.927 32.500 0.048 0.000 0.717 208 K HN 0.267 nan 8.250 nan 0.000 0.442 209 F N 2.582 122.452 119.950 -0.133 0.000 2.113 209 F HA -0.171 4.357 4.527 0.002 0.000 0.297 209 F C 2.335 178.044 175.800 -0.152 0.000 1.103 209 F CA 1.433 59.358 58.000 -0.127 0.000 1.248 209 F CB -0.195 38.749 39.000 -0.094 0.000 0.999 209 F HN 0.030 nan 8.300 nan 0.000 0.475 210 Q N 0.021 119.749 119.800 -0.121 0.000 2.096 210 Q HA -0.249 4.092 4.340 0.002 0.000 0.208 210 Q C 2.168 177.971 176.000 -0.329 0.000 0.993 210 Q CA 2.017 57.686 55.803 -0.223 0.000 0.862 210 Q CB -0.360 28.275 28.738 -0.173 0.000 0.915 210 Q HN 0.491 nan 8.270 nan 0.000 0.416 211 E N 0.593 120.543 120.200 -0.416 0.000 2.038 211 E HA -0.197 4.154 4.350 0.002 0.000 0.195 211 E C 2.165 178.589 176.600 -0.294 0.000 1.000 211 E CA 0.875 57.050 56.400 -0.375 0.000 0.803 211 E CB -0.324 29.124 29.700 -0.419 0.000 0.750 211 E HN 0.379 nan 8.360 nan 0.000 0.448 212 L N 0.634 121.667 121.223 -0.318 0.000 2.079 212 L HA -0.209 4.132 4.340 0.002 0.000 0.210 212 L C 2.585 179.231 176.870 -0.373 0.000 1.081 212 L CA 0.785 55.429 54.840 -0.326 0.000 0.752 212 L CB -0.242 41.599 42.059 -0.363 0.000 0.896 212 L HN 0.128 nan 8.230 nan 0.000 0.433 213 L N -0.813 120.128 121.223 -0.469 0.000 2.093 213 L HA -0.215 4.126 4.340 0.002 0.000 0.208 213 L C 2.540 179.274 176.870 -0.226 0.000 1.085 213 L CA 1.025 55.638 54.840 -0.378 0.000 0.755 213 L CB -0.364 41.466 42.059 -0.381 0.000 0.904 213 L HN 0.246 nan 8.230 nan 0.000 0.435 214 E N 0.690 120.765 120.200 -0.209 0.000 2.028 214 E HA -0.244 4.108 4.350 0.002 0.000 0.191 214 E C 2.191 178.716 176.600 -0.124 0.000 0.988 214 E CA 1.353 57.665 56.400 -0.146 0.000 0.799 214 E CB -0.101 29.510 29.700 -0.148 0.000 0.755 214 E HN 0.073 nan 8.360 nan 0.000 0.447 215 K N 0.126 120.441 120.400 -0.141 0.000 2.044 215 K HA -0.130 4.191 4.320 0.002 0.000 0.210 215 K C 1.996 178.533 176.600 -0.104 0.000 1.049 215 K CA 2.019 58.237 56.287 -0.114 0.000 0.927 215 K CB -0.350 32.078 32.500 -0.120 0.000 0.713 215 K HN 0.311 nan 8.250 nan 0.000 0.443 216 S N -0.058 115.565 115.700 -0.128 0.000 2.503 216 S HA 0.183 4.655 4.470 0.002 0.000 0.215 216 S C 1.145 175.683 174.600 -0.103 0.000 1.003 216 S CA -0.412 57.718 58.200 -0.116 0.000 0.910 216 S CB 0.011 63.128 63.200 -0.138 0.000 0.790 216 S HN 0.116 nan 8.310 nan 0.000 0.514 217 L N 2.041 123.206 121.223 -0.098 0.000 2.456 217 L HA 0.280 4.622 4.340 0.002 0.000 0.272 217 L C 1.349 178.196 176.870 -0.038 0.000 1.189 217 L CA 0.091 54.893 54.840 -0.064 0.000 0.846 217 L CB 0.605 42.651 42.059 -0.023 0.000 1.111 217 L HN 0.129 nan 8.230 nan 0.000 0.475 218 K N 1.170 121.548 120.400 -0.038 0.000 2.447 218 K HA 0.028 4.350 4.320 0.002 0.000 0.205 218 K C -0.182 176.426 176.600 0.014 0.000 1.059 218 K CA -0.014 56.259 56.287 -0.025 0.000 1.065 218 K CB 0.401 32.873 32.500 -0.046 0.000 0.885 218 K HN 0.705 nan 8.250 nan 0.000 0.545 219 D N 1.870 122.331 120.400 0.101 0.000 2.689 219 D HA -0.162 4.479 4.640 0.002 0.000 0.237 219 D C -1.393 175.002 176.300 0.158 0.000 1.148 219 D CA 1.211 55.356 54.000 0.241 0.000 0.656 219 D CB -0.659 40.222 40.800 0.135 0.000 1.050 219 D HN 0.229 nan 8.370 nan 0.000 0.426 220 K N 0.687 121.079 120.400 -0.014 0.000 2.413 220 K HA 0.550 4.871 4.320 0.002 0.000 0.257 220 K C -0.814 175.566 176.600 -0.366 0.000 0.946 220 K CA -0.632 55.566 56.287 -0.149 0.000 0.823 220 K CB 1.240 33.609 32.500 -0.220 0.000 1.109 220 K HN -0.017 nan 8.250 nan 0.000 0.427 221 F N 1.691 121.432 119.950 -0.348 0.000 2.646 221 F HA 0.251 4.780 4.527 0.002 0.000 0.364 221 F C 0.658 176.233 175.800 -0.376 0.000 1.137 221 F CA -0.651 57.161 58.000 -0.314 0.000 1.085 221 F CB 1.019 39.962 39.000 -0.094 0.000 1.331 221 F HN 0.681 nan 8.300 nan 0.000 0.472 222 H N 2.264 121.234 119.070 -0.166 0.000 2.529 222 H HA 0.096 4.654 4.556 0.002 0.000 0.277 222 H C -0.409 174.956 175.328 0.063 0.000 0.999 222 H CA 1.154 57.166 56.048 -0.060 0.000 1.256 222 H CB 0.180 29.924 29.762 -0.030 0.000 1.402 222 H HN 0.364 nan 8.280 nan 0.000 0.566 223 F N -1.166 118.926 119.950 0.238 0.000 2.668 223 F HA 0.358 4.886 4.527 0.003 0.000 0.309 223 F C -0.776 175.149 175.800 0.207 0.000 1.117 223 F CA -1.880 56.232 58.000 0.187 0.000 0.951 223 F CB 1.075 40.191 39.000 0.194 0.000 1.323 223 F HN -0.035 nan 8.300 nan 0.000 0.451 224 E N 1.401 121.862 120.200 0.435 0.000 2.349 224 E HA 0.608 4.959 4.350 0.002 0.000 0.262 224 E C -1.311 175.488 176.600 0.331 0.000 1.088 224 E CA -0.559 56.018 56.400 0.295 0.000 0.899 224 E CB 1.668 31.474 29.700 0.177 0.000 1.044 224 E HN 0.590 nan 8.360 nan 0.000 0.420 225 I N 1.852 122.439 120.570 0.027 0.000 2.509 225 I HA 0.221 4.393 4.170 0.002 0.000 0.293 225 I C -0.542 175.475 176.117 -0.166 0.000 1.020 225 I CA -0.937 60.323 61.300 -0.067 0.000 1.088 225 I CB 1.713 39.518 38.000 -0.325 0.000 1.267 225 I HN 0.504 nan 8.210 nan 0.000 0.430 226 I N 3.803 124.413 120.570 0.067 0.000 2.342 226 I HA 0.189 4.360 4.170 0.002 0.000 0.291 226 I C 0.679 176.913 176.117 0.195 0.000 1.010 226 I CA -0.202 61.152 61.300 0.090 0.000 1.308 226 I CB 1.153 39.181 38.000 0.046 0.000 1.400 226 I HN 0.544 nan 8.210 nan 0.000 0.488 227 S N 5.257 121.133 115.700 0.294 0.000 2.516 227 S HA 0.089 4.560 4.470 0.002 0.000 0.282 227 S C 1.213 175.916 174.600 0.171 0.000 1.286 227 S CA -0.298 58.099 58.200 0.329 0.000 1.066 227 S CB 0.194 63.557 63.200 0.272 0.000 0.884 227 S HN 0.519 nan 8.310 nan 0.000 0.491 228 N N 4.114 122.906 118.700 0.153 0.000 2.309 228 N HA -0.023 4.718 4.740 0.002 0.000 0.182 228 N C 1.786 177.326 175.510 0.050 0.000 1.018 228 N CA 1.352 54.446 53.050 0.073 0.000 0.876 228 N CB -0.623 37.876 38.487 0.019 0.000 0.972 228 N HN 0.713 nan 8.380 nan 0.000 0.434 229 A N -0.025 122.836 122.820 0.068 0.000 1.854 229 A HA -0.064 4.258 4.320 0.002 0.000 0.214 229 A C 2.101 179.715 177.584 0.050 0.000 1.192 229 A CA 2.136 54.203 52.037 0.051 0.000 0.611 229 A CB -0.720 18.305 19.000 0.042 0.000 0.832 229 A HN 0.434 nan 8.150 nan 0.000 0.442 230 T N -4.875 109.710 114.554 0.052 0.000 3.044 230 T HA 0.194 4.545 4.350 0.002 0.000 0.260 230 T C 0.419 175.142 174.700 0.039 0.000 1.019 230 T CA 0.602 62.726 62.100 0.040 0.000 0.921 230 T CB -0.563 68.320 68.868 0.025 0.000 1.053 230 T HN 0.608 nan 8.240 nan 0.000 0.533 231 N N 2.012 120.741 118.700 0.048 0.000 2.740 231 N HA -0.178 4.564 4.740 0.002 0.000 0.248 231 N C -0.541 174.984 175.510 0.025 0.000 1.062 231 N CA 0.661 53.726 53.050 0.025 0.000 0.704 231 N CB -0.574 37.913 38.487 0.001 0.000 0.968 231 N HN 0.925 nan 8.380 nan 0.000 0.547 232 E N -0.355 119.886 120.200 0.068 0.000 2.293 232 E HA 0.624 4.975 4.350 0.002 0.000 0.270 232 E C -0.745 175.940 176.600 0.142 0.000 0.879 232 E CA -0.734 55.711 56.400 0.074 0.000 0.756 232 E CB 1.855 31.592 29.700 0.062 0.000 1.208 232 E HN 0.275 nan 8.360 nan 0.000 0.428 233 A N 3.116 125.990 122.820 0.091 0.000 2.440 233 A HA 0.435 4.756 4.320 0.002 0.000 0.251 233 A C -0.953 176.749 177.584 0.196 0.000 1.089 233 A CA -0.203 51.893 52.037 0.098 0.000 0.779 233 A CB -0.317 18.718 19.000 0.059 0.000 1.022 233 A HN 0.614 nan 8.150 nan 0.000 0.492 234 Y N -0.120 120.226 120.300 0.078 0.000 2.605 234 Y HA 0.779 5.331 4.550 0.002 0.000 0.343 234 Y C 0.027 175.914 175.900 -0.023 0.000 1.036 234 Y CA -0.954 57.127 58.100 -0.032 0.000 1.065 234 Y CB 1.519 39.914 38.460 -0.108 0.000 1.288 234 Y HN 0.736 nan 8.280 nan 0.000 0.481 235 H N 0.216 119.149 119.070 -0.228 0.000 3.591 235 H HA 0.306 4.863 4.556 0.002 0.000 0.232 235 H C -1.783 172.932 175.328 -1.020 0.000 1.304 235 H CA -0.386 55.308 56.048 -0.590 0.000 1.112 235 H CB -0.576 29.089 29.762 -0.161 0.000 2.909 235 H HN 0.924 nan 8.280 nan 0.000 0.595 236 N N -0.049 117.913 118.700 -1.229 0.000 2.732 236 N HA 0.105 4.846 4.740 0.002 0.000 0.259 236 N C 0.299 175.484 175.510 -0.542 0.000 1.402 236 N CA -0.762 51.754 53.050 -0.890 0.000 0.829 236 N CB 2.827 41.064 38.487 -0.417 0.000 1.495 236 N HN 0.054 nan 8.380 nan 0.000 0.511 237 K N 0.275 120.632 120.400 -0.072 0.000 2.057 237 K HA -0.086 4.235 4.320 0.002 0.000 0.207 237 K C 1.850 178.440 176.600 -0.017 0.000 1.049 237 K CA 1.765 58.117 56.287 0.107 0.000 0.931 237 K CB -0.382 32.188 32.500 0.117 0.000 0.714 237 K HN 0.571 nan 8.250 nan 0.000 0.440 238 A N 1.755 124.528 122.820 -0.078 0.000 1.845 238 A HA -0.155 4.167 4.320 0.002 0.000 0.215 238 A C 1.987 179.490 177.584 -0.134 0.000 1.195 238 A CA 1.604 53.585 52.037 -0.092 0.000 0.616 238 A CB -0.518 18.428 19.000 -0.090 0.000 0.832 238 A HN 0.203 nan 8.150 nan 0.000 0.443 239 K N 0.069 120.357 120.400 -0.186 0.000 2.089 239 K HA -0.183 4.139 4.320 0.002 0.000 0.210 239 K C 2.214 178.570 176.600 -0.408 0.000 1.048 239 K CA 1.625 57.746 56.287 -0.277 0.000 0.926 239 K CB -1.040 31.298 32.500 -0.270 0.000 0.714 239 K HN 0.497 nan 8.250 nan 0.000 0.448 240 A N 0.754 123.425 122.820 -0.248 0.000 1.858 240 A HA -0.131 4.190 4.320 0.002 0.000 0.216 240 A C 2.529 180.055 177.584 -0.096 0.000 1.190 240 A CA 1.846 53.822 52.037 -0.100 0.000 0.617 240 A CB -0.827 18.380 19.000 0.344 0.000 0.827 240 A HN 0.057 nan 8.150 nan 0.000 0.443 241 V N 0.428 120.300 119.914 -0.070 0.000 2.317 241 V HA -0.332 3.790 4.120 0.002 0.000 0.251 241 V C 2.616 178.656 176.094 -0.090 0.000 1.065 241 V CA 2.581 64.829 62.300 -0.087 0.000 1.049 241 V CB -0.704 31.065 31.823 -0.089 0.000 0.651 241 V HN 0.803 nan 8.190 nan 0.000 0.450 242 E N -0.409 119.719 120.200 -0.121 0.000 2.112 242 E HA -0.123 4.229 4.350 0.002 0.000 0.190 242 E C 2.135 178.664 176.600 -0.119 0.000 0.979 242 E CA 0.934 57.270 56.400 -0.107 0.000 0.814 242 E CB 0.002 29.630 29.700 -0.119 0.000 0.762 242 E HN 0.600 nan 8.360 nan 0.000 0.460 243 L N 0.516 121.605 121.223 -0.225 0.000 2.375 243 L HA 0.025 4.366 4.340 0.002 0.000 0.215 243 L C 2.175 179.002 176.870 -0.070 0.000 1.108 243 L CA 0.172 54.877 54.840 -0.226 0.000 0.830 243 L CB 0.049 41.781 42.059 -0.544 0.000 0.959 243 L HN 0.162 nan 8.230 nan 0.000 0.457 244 L N -1.390 119.822 121.223 -0.018 0.000 2.554 244 L HA 0.025 4.367 4.340 0.002 0.000 0.226 244 L C 2.198 179.177 176.870 0.183 0.000 1.137 244 L CA 0.169 55.084 54.840 0.126 0.000 0.863 244 L CB -0.050 42.110 42.059 0.168 0.000 0.985 244 L HN 0.130 nan 8.230 nan 0.000 0.451 245 S N -0.019 115.747 115.700 0.109 0.000 2.398 245 S HA -0.044 4.428 4.470 0.002 0.000 0.220 245 S C 1.722 176.359 174.600 0.060 0.000 1.046 245 S CA 0.274 58.549 58.200 0.125 0.000 0.953 245 S CB -0.189 63.059 63.200 0.078 0.000 0.856 245 S HN 0.218 nan 8.310 nan 0.000 0.506 246 L N 2.537 123.778 121.223 0.029 0.000 2.081 246 L HA -0.137 4.204 4.340 0.002 0.000 0.212 246 L C 2.410 179.303 176.870 0.038 0.000 1.080 246 L CA 1.821 56.672 54.840 0.018 0.000 0.754 246 L CB -0.804 41.254 42.059 -0.002 0.000 0.893 246 L HN 0.329 nan 8.230 nan 0.000 0.433 247 Q N -0.609 119.230 119.800 0.064 0.000 2.096 247 Q HA -0.272 4.069 4.340 0.002 0.000 0.208 247 Q C 2.254 178.358 176.000 0.174 0.000 0.993 247 Q CA 2.627 58.502 55.803 0.120 0.000 0.862 247 Q CB -0.302 28.525 28.738 0.149 0.000 0.915 247 Q HN 0.647 nan 8.270 nan 0.000 0.416 248 L N -0.147 121.099 121.223 0.038 0.000 2.083 248 L HA -0.168 4.173 4.340 0.002 0.000 0.209 248 L C 2.516 179.305 176.870 -0.134 0.000 1.083 248 L CA 1.753 56.514 54.840 -0.132 0.000 0.752 248 L CB -0.562 41.377 42.059 -0.199 0.000 0.899 248 L HN 0.387 nan 8.230 nan 0.000 0.433 249 T N -4.443 110.073 114.554 -0.065 0.000 3.107 249 T HA 0.110 4.462 4.350 0.002 0.000 0.249 249 T C 0.799 175.457 174.700 -0.069 0.000 1.096 249 T CA -0.199 61.837 62.100 -0.105 0.000 1.012 249 T CB 0.257 69.068 68.868 -0.096 0.000 0.977 249 T HN 0.018 nan 8.240 nan 0.000 0.527 250 Q N 1.468 121.284 119.800 0.027 0.000 2.359 250 Q HA 0.539 4.880 4.340 0.002 0.000 0.275 250 Q C -2.994 173.032 176.000 0.044 0.000 1.082 250 Q CA -2.828 52.996 55.803 0.035 0.000 0.849 250 Q CB 1.692 30.455 28.738 0.042 0.000 1.377 250 Q HN 0.110 nan 8.270 nan 0.000 0.452 251 P HA 0.084 nan 4.420 nan 0.000 0.275 251 P C -0.512 176.682 177.300 -0.176 0.000 1.227 251 P CA -0.299 62.711 63.100 -0.149 0.000 0.781 251 P CB 0.516 32.102 31.700 -0.191 0.000 0.906 252 V N 5.289 124.986 119.914 -0.362 0.000 2.421 252 V HA 0.071 4.192 4.120 0.002 0.000 0.271 252 V C 1.381 177.417 176.094 -0.096 0.000 1.031 252 V CA 0.274 62.376 62.300 -0.330 0.000 1.032 252 V CB -0.592 30.869 31.823 -0.604 0.000 1.009 252 V HN 0.421 nan 8.190 nan 0.000 0.477 253 R N 4.042 124.561 120.500 0.031 0.000 4.518 253 R HA 0.099 4.441 4.340 0.002 0.000 0.243 253 R C 0.657 177.021 176.300 0.107 0.000 1.720 253 R CA -0.175 56.016 56.100 0.151 0.000 1.526 253 R CB -0.073 30.301 30.300 0.124 0.000 1.425 253 R HN 0.818 nan 8.270 nan 0.000 0.787 254 Y N 1.533 121.833 120.300 0.000 0.000 2.200 254 Y HA -0.302 4.249 4.550 0.002 0.000 0.290 254 Y C 2.519 178.444 175.900 0.042 0.000 1.137 254 Y CA 1.964 60.064 58.100 -0.001 0.000 1.163 254 Y CB 0.191 38.652 38.460 0.001 0.000 0.988 254 Y HN 0.327 nan 8.280 nan 0.000 0.518 255 Q N 0.287 120.143 119.800 0.093 0.000 1.985 255 Q HA -0.245 4.096 4.340 0.002 0.000 0.207 255 Q C 1.727 177.685 176.000 -0.070 0.000 0.996 255 Q CA 2.465 58.277 55.803 0.015 0.000 0.851 255 Q CB -0.244 28.541 28.738 0.078 0.000 0.921 255 Q HN 0.432 nan 8.270 nan 0.000 0.418 256 D N -0.159 120.218 120.400 -0.038 0.000 2.149 256 D HA -0.178 4.463 4.640 0.002 0.000 0.198 256 D C 2.020 178.267 176.300 -0.090 0.000 0.990 256 D CA 1.312 55.279 54.000 -0.054 0.000 0.839 256 D CB -0.675 40.108 40.800 -0.027 0.000 0.948 256 D HN 0.348 nan 8.370 nan 0.000 0.460 257 C N 0.180 119.405 119.300 -0.125 0.000 2.432 257 C HA -0.074 4.388 4.460 0.002 0.000 0.277 257 C C 2.978 177.852 174.990 -0.193 0.000 1.249 257 C CA 0.266 59.192 59.018 -0.154 0.000 1.725 257 C CB -0.770 26.876 27.740 -0.156 0.000 2.028 257 C HN 0.181 nan 8.230 nan 0.000 0.477 258 V N 0.832 120.565 119.914 -0.303 0.000 2.358 258 V HA -0.206 3.916 4.120 0.002 0.000 0.246 258 V C 2.467 178.515 176.094 -0.077 0.000 1.047 258 V CA 1.757 63.920 62.300 -0.229 0.000 1.035 258 V CB -0.624 30.973 31.823 -0.377 0.000 0.658 258 V HN 0.543 nan 8.190 nan 0.000 0.452 259 K N 0.842 121.190 120.400 -0.086 0.000 2.057 259 K HA -0.111 4.210 4.320 0.002 0.000 0.207 259 K C 2.029 178.610 176.600 -0.032 0.000 1.049 259 K CA 1.782 58.046 56.287 -0.038 0.000 0.931 259 K CB -0.274 32.202 32.500 -0.040 0.000 0.714 259 K HN 0.625 nan 8.250 nan 0.000 0.440 260 S N 0.273 115.936 115.700 -0.061 0.000 2.671 260 S HA 0.142 4.613 4.470 0.002 0.000 0.220 260 S C 0.857 175.393 174.600 -0.106 0.000 0.951 260 S CA -0.075 58.084 58.200 -0.069 0.000 0.932 260 S CB 0.060 63.217 63.200 -0.070 0.000 0.777 260 S HN 0.207 nan 8.310 nan 0.000 0.508 261 N N 0.991 119.629 118.700 -0.103 0.000 2.166 261 N HA 0.091 4.833 4.740 0.002 0.000 0.222 261 N C 1.045 176.609 175.510 0.090 0.000 1.282 261 N CA 0.189 53.135 53.050 -0.173 0.000 0.890 261 N CB -0.216 37.914 38.487 -0.594 0.000 1.114 261 N HN 0.344 nan 8.380 nan 0.000 0.494 262 N N 2.267 121.071 118.700 0.173 0.000 2.089 262 N HA -0.225 4.517 4.740 0.002 0.000 0.198 262 N C 1.042 176.628 175.510 0.128 0.000 1.017 262 N CA 2.007 55.205 53.050 0.247 0.000 0.880 262 N CB -0.075 38.512 38.487 0.168 0.000 1.042 262 N HN 0.083 nan 8.380 nan 0.000 0.446 263 D N -0.730 119.710 120.400 0.067 0.000 2.144 263 D HA -0.100 4.541 4.640 0.002 0.000 0.199 263 D C 1.380 177.693 176.300 0.022 0.000 0.984 263 D CA 0.937 54.955 54.000 0.030 0.000 0.834 263 D CB -0.124 40.684 40.800 0.013 0.000 0.955 263 D HN 0.525 nan 8.370 nan 0.000 0.465 264 R N -0.261 120.268 120.500 0.049 0.000 2.328 264 R HA 0.174 4.515 4.340 0.002 0.000 0.200 264 R C -0.129 176.189 176.300 0.031 0.000 0.983 264 R CA 0.084 56.214 56.100 0.050 0.000 1.062 264 R CB 0.168 30.511 30.300 0.071 0.000 0.956 264 R HN 0.012 nan 8.270 nan 0.000 0.479 265 V N 0.826 120.724 119.914 -0.026 0.000 3.049 265 V HA 0.087 4.208 4.120 0.002 0.000 0.309 265 V C -0.388 175.558 176.094 -0.246 0.000 1.148 265 V CA -0.720 61.466 62.300 -0.190 0.000 0.990 265 V CB 2.712 34.331 31.823 -0.340 0.000 1.039 265 V HN 0.077 nan 8.190 nan 0.000 0.430 266 D N 2.239 122.476 120.400 -0.271 0.000 2.338 266 D HA 0.271 4.912 4.640 0.002 0.000 0.208 266 D C 0.197 176.291 176.300 -0.344 0.000 0.997 266 D CA 0.854 54.720 54.000 -0.223 0.000 0.880 266 D CB 1.762 42.499 40.800 -0.105 0.000 0.980 266 D HN 0.255 nan 8.370 nan 0.000 0.509 267 I N -0.394 119.842 120.570 -0.556 0.000 2.984 267 I HA 0.279 4.450 4.170 0.002 0.000 0.303 267 I C -1.745 173.802 176.117 -0.949 0.000 1.381 267 I CA -0.639 60.264 61.300 -0.662 0.000 0.988 267 I CB 2.288 39.881 38.000 -0.680 0.000 1.307 267 I HN -0.318 nan 8.210 nan 0.000 0.460 268 F N 4.469 124.160 119.950 -0.432 0.000 2.508 268 F HA 0.506 5.034 4.527 0.002 0.000 0.325 268 F C -0.550 175.006 175.800 -0.408 0.000 1.090 268 F CA -0.566 57.182 58.000 -0.420 0.000 0.945 268 F CB 1.645 40.524 39.000 -0.200 0.000 1.156 268 F HN 0.100 nan 8.300 nan 0.000 0.463 269 F N 1.379 121.301 119.950 -0.047 0.000 2.361 269 F HA 0.259 4.787 4.527 0.002 0.000 0.364 269 F C 0.281 176.005 175.800 -0.128 0.000 1.120 269 F CA -0.848 57.070 58.000 -0.137 0.000 1.102 269 F CB 1.094 39.957 39.000 -0.229 0.000 1.183 269 F HN 0.473 nan 8.300 nan 0.000 0.476 270 E N 5.665 125.919 120.200 0.090 0.000 2.052 270 E HA 0.278 4.629 4.350 0.002 0.000 0.283 270 E C -1.065 175.513 176.600 -0.036 0.000 1.071 270 E CA -0.426 55.971 56.400 -0.004 0.000 0.851 270 E CB 0.606 30.315 29.700 0.016 0.000 1.066 270 E HN 0.635 nan 8.360 nan 0.000 0.396 271 L N 5.153 126.277 121.223 -0.166 0.000 2.260 271 L HA 0.606 4.947 4.340 0.002 0.000 0.289 271 L C 0.637 177.516 176.870 0.014 0.000 1.057 271 L CA -0.022 54.748 54.840 -0.116 0.000 0.811 271 L CB 1.036 42.942 42.059 -0.254 0.000 1.184 271 L HN 0.858 nan 8.230 nan 0.000 0.429 272 G N 1.681 110.560 108.800 0.132 0.000 2.343 272 G HA2 -0.119 3.843 3.960 0.002 0.000 0.465 272 G HA3 -0.119 3.843 3.960 0.002 0.000 0.465 272 G C -1.116 173.875 174.900 0.151 0.000 1.282 272 G CA -0.603 44.614 45.100 0.195 0.000 0.996 272 G HN 0.722 nan 8.290 nan 0.000 0.521 273 C N 0.799 120.187 119.300 0.146 0.000 2.605 273 C HA 0.851 5.312 4.460 0.002 0.000 0.404 273 C C 1.497 176.524 174.990 0.061 0.000 1.284 273 C CA 2.028 61.101 59.018 0.091 0.000 2.199 273 C CB -0.271 27.534 27.740 0.107 0.000 2.647 273 C HN 2.849 nan 8.230 nan 0.000 0.604 274 G N 3.720 112.539 108.800 0.031 0.000 2.757 274 G HA2 0.039 4.000 3.960 0.002 0.000 0.638 274 G HA3 0.039 4.000 3.960 0.002 0.000 0.638 274 G C -0.065 174.840 174.900 0.008 0.000 1.344 274 G CA 0.132 45.241 45.100 0.016 0.000 0.855 274 G HN 2.140 nan 8.290 nan 0.000 0.537 275 S N -1.499 114.200 115.700 -0.002 0.000 2.977 275 S HA 0.455 4.926 4.470 0.002 0.000 0.250 275 S C 1.511 176.100 174.600 -0.018 0.000 1.005 275 S CA 0.900 59.098 58.200 -0.004 0.000 1.081 275 S CB 0.835 64.034 63.200 -0.001 0.000 1.018 275 S HN 1.412 nan 8.310 nan 0.000 0.539 276 V N 1.875 121.768 119.914 -0.035 0.000 2.287 276 V HA -0.193 3.928 4.120 0.002 0.000 0.248 276 V C 2.419 178.462 176.094 -0.086 0.000 1.053 276 V CA 2.245 64.502 62.300 -0.071 0.000 1.027 276 V CB -0.723 31.033 31.823 -0.111 0.000 0.646 276 V HN 0.625 nan 8.190 nan 0.000 0.447 277 L N -0.476 120.701 121.223 -0.076 0.000 2.109 277 L HA -0.148 4.194 4.340 0.002 0.000 0.207 277 L C 2.565 179.429 176.870 -0.011 0.000 1.086 277 L CA 1.619 56.425 54.840 -0.057 0.000 0.760 277 L CB -0.688 41.364 42.059 -0.011 0.000 0.910 277 L HN 0.328 nan 8.230 nan 0.000 0.437 278 K N 0.693 121.087 120.400 -0.009 0.000 2.034 278 K HA -0.213 4.108 4.320 0.002 0.000 0.214 278 K C 2.031 178.634 176.600 0.005 0.000 1.051 278 K CA 1.887 58.175 56.287 0.002 0.000 0.931 278 K CB -0.409 32.097 32.500 0.010 0.000 0.715 278 K HN 0.331 nan 8.250 nan 0.000 0.446 279 G N 1.205 110.004 108.800 -0.002 0.000 2.418 279 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 279 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 279 G C 1.544 176.453 174.900 0.014 0.000 1.158 279 G CA 0.771 45.873 45.100 0.003 0.000 0.771 279 G HN 0.249 nan 8.290 nan 0.000 0.545 280 L N 0.390 121.622 121.223 0.014 0.000 2.131 280 L HA -0.068 4.273 4.340 0.002 0.000 0.210 280 L C 2.450 179.380 176.870 0.099 0.000 1.092 280 L CA 0.811 55.688 54.840 0.061 0.000 0.759 280 L CB -0.361 41.729 42.059 0.053 0.000 0.903 280 L HN 0.140 nan 8.230 nan 0.000 0.435 281 N N -0.157 118.584 118.700 0.068 0.000 2.459 281 N HA -0.110 4.631 4.740 0.002 0.000 0.181 281 N C 1.576 177.105 175.510 0.030 0.000 1.046 281 N CA 0.632 53.695 53.050 0.021 0.000 0.904 281 N CB -0.044 38.398 38.487 -0.075 0.000 0.964 281 N HN 0.208 nan 8.380 nan 0.000 0.444 282 K N 0.517 120.938 120.400 0.034 0.000 2.280 282 K HA -0.016 4.306 4.320 0.002 0.000 0.202 282 K C 0.890 177.511 176.600 0.035 0.000 1.047 282 K CA 0.795 57.102 56.287 0.034 0.000 0.942 282 K CB 0.084 32.600 32.500 0.028 0.000 0.739 282 K HN 0.311 nan 8.250 nan 0.000 0.457 283 R N 0.162 120.686 120.500 0.040 0.000 2.507 283 R HA 0.248 4.590 4.340 0.002 0.000 0.298 283 R C 1.195 177.518 176.300 0.039 0.000 0.999 283 R CA 0.015 56.139 56.100 0.039 0.000 1.082 283 R CB 0.407 30.732 30.300 0.042 0.000 1.246 283 R HN 0.081 nan 8.270 nan 0.000 0.553 284 L N -1.725 119.519 121.223 0.036 0.000 3.227 284 L HA 0.234 4.575 4.340 0.002 0.000 0.287 284 L C 0.244 177.133 176.870 0.032 0.000 1.161 284 L CA 0.003 54.858 54.840 0.025 0.000 1.048 284 L CB 1.262 43.325 42.059 0.008 0.000 1.541 284 L HN -0.112 nan 8.230 nan 0.000 0.590 285 S N -0.967 114.764 115.700 0.050 0.000 2.536 285 S HA 0.362 4.834 4.470 0.002 0.000 0.271 285 S C -0.138 174.512 174.600 0.083 0.000 1.134 285 S CA -0.564 57.690 58.200 0.091 0.000 0.897 285 S CB 1.496 64.796 63.200 0.166 0.000 1.094 285 S HN 0.195 nan 8.310 nan 0.000 0.473 286 N N 1.373 120.118 118.700 0.075 0.000 2.446 286 N HA 0.055 4.796 4.740 0.002 0.000 0.179 286 N C -0.210 175.336 175.510 0.059 0.000 1.054 286 N CA 0.241 53.323 53.050 0.055 0.000 0.905 286 N CB 0.140 38.649 38.487 0.036 0.000 0.973 286 N HN 0.394 nan 8.380 nan 0.000 0.448 287 K N 2.190 122.644 120.400 0.091 0.000 2.382 287 K HA 0.153 4.474 4.320 0.002 0.000 0.275 287 K C -2.236 174.422 176.600 0.097 0.000 1.009 287 K CA -1.358 54.965 56.287 0.061 0.000 0.970 287 K CB 0.014 32.528 32.500 0.023 0.000 0.934 287 K HN 0.064 nan 8.250 nan 0.000 0.479 288 P HA 0.163 nan 4.420 nan 0.000 0.276 288 P C -0.760 176.574 177.300 0.058 0.000 1.244 288 P CA -0.362 62.747 63.100 0.015 0.000 0.801 288 P CB 0.628 32.295 31.700 -0.055 0.000 1.006 289 T N 2.036 116.630 114.554 0.066 0.000 2.815 289 T HA 0.459 4.810 4.350 0.002 0.000 0.289 289 T C 0.263 174.986 174.700 0.038 0.000 1.000 289 T CA -0.344 61.806 62.100 0.084 0.000 0.958 289 T CB 0.287 69.209 68.868 0.091 0.000 0.944 289 T HN 0.215 nan 8.240 nan 0.000 0.442 290 I N 2.707 123.306 120.570 0.049 0.000 2.322 290 I HA 0.192 4.364 4.170 0.002 0.000 0.292 290 I C 0.762 176.922 176.117 0.070 0.000 1.060 290 I CA -0.277 61.057 61.300 0.056 0.000 1.309 290 I CB 0.863 38.903 38.000 0.067 0.000 1.415 290 I HN 0.498 nan 8.210 nan 0.000 0.492 291 S N 5.284 121.004 115.700 0.035 0.000 2.528 291 S HA 0.191 4.663 4.470 0.002 0.000 0.277 291 S C -0.098 174.512 174.600 0.018 0.000 1.297 291 S CA -0.426 57.790 58.200 0.027 0.000 1.052 291 S CB 1.183 64.392 63.200 0.016 0.000 0.917 291 S HN 0.473 nan 8.310 nan 0.000 0.492 292 V N 4.424 124.356 119.914 0.031 0.000 2.315 292 V HA 0.701 4.823 4.120 0.002 0.000 0.265 292 V C 0.509 176.707 176.094 0.172 0.000 1.019 292 V CA -0.086 62.256 62.300 0.070 0.000 0.824 292 V CB 0.377 32.199 31.823 -0.002 0.000 1.072 292 V HN 0.921 nan 8.190 nan 0.000 0.448 293 G N 4.426 113.257 108.800 0.053 0.000 3.274 293 G HA2 0.465 4.426 3.960 0.002 0.000 0.250 293 G HA3 0.465 4.426 3.960 0.002 0.000 0.250 293 G C -0.129 174.401 174.900 -0.618 0.000 1.024 293 G CA 0.506 45.560 45.100 -0.076 0.000 0.840 293 G HN 0.808 nan 8.290 nan 0.000 0.522 294 D N -2.194 117.858 120.400 -0.579 0.000 2.692 294 D HA 0.116 4.758 4.640 0.002 0.000 0.303 294 D C 0.414 176.619 176.300 -0.158 0.000 1.278 294 D CA -0.814 52.797 54.000 -0.649 0.000 0.852 294 D CB -0.034 40.579 40.800 -0.313 0.000 1.375 294 D HN -0.133 nan 8.370 nan 0.000 0.453 295 N N -0.475 118.216 118.700 -0.014 0.000 2.166 295 N HA -0.176 4.566 4.740 0.002 0.000 0.186 295 N C 1.478 177.042 175.510 0.090 0.000 1.019 295 N CA 1.053 54.203 53.050 0.166 0.000 0.856 295 N CB 0.081 38.661 38.487 0.154 0.000 0.993 295 N HN 0.401 nan 8.380 nan 0.000 0.426 296 K N 0.953 121.367 120.400 0.025 0.000 1.978 296 K HA -0.154 4.167 4.320 0.002 0.000 0.214 296 K C 2.204 178.815 176.600 0.018 0.000 1.049 296 K CA 1.712 58.007 56.287 0.014 0.000 0.939 296 K CB -0.526 31.970 32.500 -0.007 0.000 0.721 296 K HN 0.203 nan 8.250 nan 0.000 0.441 297 G N 2.082 110.887 108.800 0.009 0.000 2.529 297 G HA2 -0.318 3.644 3.960 0.002 0.000 0.219 297 G HA3 -0.318 3.644 3.960 0.002 0.000 0.219 297 G C 1.452 176.358 174.900 0.011 0.000 1.177 297 G CA 1.216 46.323 45.100 0.011 0.000 0.773 297 G HN 0.356 nan 8.290 nan 0.000 0.573 298 L N 1.064 122.330 121.223 0.071 0.000 1.990 298 L HA -0.094 4.247 4.340 0.002 0.000 0.213 298 L C 2.199 179.057 176.870 -0.020 0.000 1.072 298 L CA 2.543 57.404 54.840 0.035 0.000 0.755 298 L CB -0.738 41.410 42.059 0.148 0.000 0.889 298 L HN 0.154 nan 8.230 nan 0.000 0.432 299 D N -0.626 119.786 120.400 0.021 0.000 2.117 299 D HA -0.228 4.414 4.640 0.002 0.000 0.197 299 D C 2.086 178.385 176.300 -0.001 0.000 0.987 299 D CA 1.431 55.437 54.000 0.010 0.000 0.829 299 D CB -0.050 40.765 40.800 0.025 0.000 0.961 299 D HN 0.591 nan 8.370 nan 0.000 0.460 300 E N 0.405 120.607 120.200 0.004 0.000 2.085 300 E HA -0.171 4.181 4.350 0.002 0.000 0.194 300 E C 1.919 178.530 176.600 0.017 0.000 0.994 300 E CA 1.128 57.543 56.400 0.024 0.000 0.801 300 E CB 0.056 29.768 29.700 0.021 0.000 0.743 300 E HN 0.183 nan 8.360 nan 0.000 0.453 301 A N 0.787 123.555 122.820 -0.087 0.000 1.897 301 A HA -0.081 4.241 4.320 0.002 0.000 0.215 301 A C 2.135 179.603 177.584 -0.193 0.000 1.181 301 A CA 0.898 52.789 52.037 -0.244 0.000 0.620 301 A CB -0.493 18.175 19.000 -0.554 0.000 0.821 301 A HN 0.301 nan 8.150 nan 0.000 0.443 302 I N -0.498 119.979 120.570 -0.154 0.000 2.208 302 I HA -0.294 3.877 4.170 0.002 0.000 0.245 302 I C 2.547 178.648 176.117 -0.027 0.000 1.097 302 I CA 1.861 63.097 61.300 -0.106 0.000 1.363 302 I CB -0.265 37.688 38.000 -0.079 0.000 1.051 302 I HN 0.485 nan 8.210 nan 0.000 0.413 303 E N 0.579 120.789 120.200 0.016 0.000 2.051 303 E HA -0.269 4.082 4.350 0.002 0.000 0.192 303 E C 2.130 178.790 176.600 0.101 0.000 0.991 303 E CA 1.362 57.790 56.400 0.046 0.000 0.799 303 E CB -0.152 29.586 29.700 0.064 0.000 0.748 303 E HN 0.400 nan 8.360 nan 0.000 0.449 304 F N 1.159 121.139 119.950 0.050 0.000 2.120 304 F HA -0.225 4.303 4.527 0.002 0.000 0.300 304 F C 1.778 177.684 175.800 0.177 0.000 1.095 304 F CA 1.410 59.512 58.000 0.169 0.000 1.249 304 F CB -0.071 39.023 39.000 0.158 0.000 0.995 304 F HN 0.007 nan 8.300 nan 0.000 0.480 305 L N -0.288 121.034 121.223 0.165 0.000 2.093 305 L HA -0.183 4.158 4.340 0.002 0.000 0.208 305 L C 2.360 179.209 176.870 -0.036 0.000 1.085 305 L CA 1.496 56.372 54.840 0.060 0.000 0.755 305 L CB -0.789 41.279 42.059 0.016 0.000 0.904 305 L HN 0.126 nan 8.230 nan 0.000 0.435 306 E N 0.203 120.373 120.200 -0.049 0.000 2.038 306 E HA -0.274 4.078 4.350 0.002 0.000 0.195 306 E C 2.066 178.579 176.600 -0.144 0.000 1.000 306 E CA 1.507 57.862 56.400 -0.075 0.000 0.803 306 E CB 0.039 29.702 29.700 -0.062 0.000 0.750 306 E HN 0.282 nan 8.360 nan 0.000 0.448 307 E N -0.843 119.224 120.200 -0.221 0.000 2.072 307 E HA -0.155 4.197 4.350 0.002 0.000 0.191 307 E C 1.051 177.277 176.600 -0.623 0.000 0.985 307 E CA 1.428 57.560 56.400 -0.447 0.000 0.801 307 E CB -0.023 29.342 29.700 -0.558 0.000 0.750 307 E HN 0.413 nan 8.360 nan 0.000 0.452 308 Y N -1.604 118.456 120.300 -0.399 0.000 2.430 308 Y HA 0.356 4.908 4.550 0.002 0.000 0.248 308 Y C 0.655 176.430 175.900 -0.208 0.000 1.108 308 Y CA 0.314 58.185 58.100 -0.380 0.000 1.264 308 Y CB 1.022 39.055 38.460 -0.711 0.000 1.172 308 Y HN -0.151 nan 8.280 nan 0.000 0.520 309 V N 0.000 119.896 119.914 -0.030 0.000 2.409 309 V HA 0.000 4.121 4.120 0.002 0.000 0.244 309 V CA 0.000 62.342 62.300 0.070 0.000 1.235 309 V CB 0.000 31.858 31.823 0.059 0.000 1.184 309 V HN 0.000 nan 8.190 nan 0.000 0.556