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 3gwc_1_H DATA FIRST_RESID 3 DATA SEQUENCE ETAPLRVQLI AKTDFLAPPD VPWTTDADGG PALVEFAGRA CYQSWSKPNP DATA SEQUENCE KTATNAGYLR HIIDVGHFSV LEHASVSFYI TGISRSCTHE LIRHRHFSYS DATA SEQUENCE QLSQRYVPEK DSRVVVPPGM EDDADLRHIL TEAADAARAT YSELLAKLEA DATA SEQUENCE KFADQPNAIL RRKQARQAAR AVLPNATETR IVVTGNYRAW RHFIAMRASE DATA SEQUENCE HADVEIRRLA IECLRQLAAV APAVFADFEV TTLADGTEVA TSP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.592 176.600 -0.013 0.000 1.382 3 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 3 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 4 T N -0.413 114.135 114.554 -0.010 0.000 2.918 4 T HA 0.869 5.219 4.350 -0.000 0.000 0.286 4 T C -0.166 174.524 174.700 -0.016 0.000 1.026 4 T CA -0.322 61.769 62.100 -0.015 0.000 1.031 4 T CB 1.904 70.764 68.868 -0.012 0.000 1.046 4 T HN 0.408 nan 8.240 nan 0.000 0.479 5 A N 3.421 126.228 122.820 -0.022 0.000 2.303 5 A HA 0.786 5.106 4.320 -0.000 0.000 0.320 5 A C -2.514 175.052 177.584 -0.029 0.000 1.192 5 A CA -1.816 50.206 52.037 -0.025 0.000 0.821 5 A CB 0.527 19.508 19.000 -0.032 0.000 1.188 5 A HN 0.771 nan 8.150 nan 0.000 0.492 6 P HA 0.350 nan 4.420 nan 0.000 0.279 6 P C -0.363 176.911 177.300 -0.043 0.000 1.252 6 P CA -0.607 62.474 63.100 -0.031 0.000 0.811 6 P CB 0.865 32.550 31.700 -0.026 0.000 1.035 7 L N 2.069 123.264 121.223 -0.047 0.000 2.499 7 L HA 0.177 4.517 4.340 -0.000 0.000 0.273 7 L C 0.414 177.245 176.870 -0.065 0.000 1.195 7 L CA 0.757 55.560 54.840 -0.061 0.000 0.882 7 L CB -0.516 41.506 42.059 -0.061 0.000 1.133 7 L HN 0.464 nan 8.230 nan 0.000 0.483 8 R N 3.725 124.177 120.500 -0.081 0.000 2.538 8 R HA 0.698 5.038 4.340 -0.000 0.000 0.292 8 R C -2.032 174.213 176.300 -0.090 0.000 1.008 8 R CA -0.673 55.384 56.100 -0.071 0.000 0.896 8 R CB 1.632 31.899 30.300 -0.055 0.000 1.187 8 R HN 0.510 nan 8.270 nan 0.000 0.440 9 V N 4.741 124.607 119.914 -0.080 0.000 2.444 9 V HA 0.397 4.517 4.120 -0.000 0.000 0.294 9 V C -0.682 175.430 176.094 0.031 0.000 1.022 9 V CA -0.648 61.595 62.300 -0.096 0.000 0.850 9 V CB 1.707 33.369 31.823 -0.268 0.000 0.992 9 V HN 0.767 nan 8.190 nan 0.000 0.426 10 Q N 3.871 123.775 119.800 0.173 0.000 2.310 10 Q HA 0.526 4.866 4.340 -0.000 0.000 0.270 10 Q C -0.897 175.318 176.000 0.358 0.000 1.025 10 Q CA -0.654 55.288 55.803 0.232 0.000 0.772 10 Q CB 3.158 32.019 28.738 0.205 0.000 1.253 10 Q HN 0.693 nan 8.270 nan 0.000 0.450 11 L N 5.173 126.569 121.223 0.288 0.000 2.361 11 L HA 0.212 4.552 4.340 -0.000 0.000 0.278 11 L C 0.605 177.483 176.870 0.013 0.000 1.113 11 L CA 0.263 55.139 54.840 0.061 0.000 0.849 11 L CB 0.320 42.358 42.059 -0.036 0.000 1.155 11 L HN 0.808 nan 8.230 nan 0.000 0.452 12 I N 2.047 122.603 120.570 -0.024 0.000 4.323 12 I HA 0.571 4.741 4.170 -0.000 0.000 0.328 12 I C 0.350 176.453 176.117 -0.024 0.000 1.310 12 I CA -0.093 61.211 61.300 0.007 0.000 1.186 12 I CB 0.523 38.550 38.000 0.045 0.000 1.130 12 I HN 0.530 nan 8.210 nan 0.000 0.411 13 A N 1.960 124.742 122.820 -0.063 0.000 2.594 13 A HA 0.794 5.114 4.320 -0.000 0.000 0.295 13 A C -1.129 176.420 177.584 -0.059 0.000 1.071 13 A CA -0.597 51.416 52.037 -0.040 0.000 0.685 13 A CB 1.597 20.589 19.000 -0.013 0.000 1.285 13 A HN 0.359 nan 8.150 nan 0.000 0.405 14 K N -0.005 120.386 120.400 -0.016 0.000 2.575 14 K HA 0.640 4.960 4.320 -0.000 0.000 0.279 14 K C -0.939 175.684 176.600 0.037 0.000 0.969 14 K CA -0.654 55.640 56.287 0.012 0.000 0.868 14 K CB 1.132 33.642 32.500 0.018 0.000 1.457 14 K HN 0.438 nan 8.250 nan 0.000 0.426 15 T N 1.678 116.262 114.554 0.051 0.000 2.934 15 T HA -0.032 4.318 4.350 -0.000 0.000 0.306 15 T C -0.545 174.209 174.700 0.089 0.000 1.042 15 T CA 0.646 62.783 62.100 0.060 0.000 1.145 15 T CB 0.166 69.061 68.868 0.045 0.000 0.982 15 T HN 0.542 nan 8.240 nan 0.000 0.544 16 D N 1.715 122.169 120.400 0.090 0.000 2.308 16 D HA 0.335 4.975 4.640 -0.000 0.000 0.242 16 D C -1.219 175.176 176.300 0.157 0.000 1.059 16 D CA -0.778 53.284 54.000 0.103 0.000 0.830 16 D CB 0.480 41.312 40.800 0.053 0.000 1.161 16 D HN 0.271 nan 8.370 nan 0.000 0.494 17 F N 4.437 124.394 119.950 0.012 0.000 2.420 17 F HA 0.503 5.030 4.527 -0.000 0.000 0.342 17 F C -1.412 174.376 175.800 -0.020 0.000 1.113 17 F CA -1.116 56.882 58.000 -0.002 0.000 1.059 17 F CB 0.844 39.867 39.000 0.038 0.000 1.128 17 F HN 0.211 nan 8.300 nan 0.000 0.475 18 L N 6.881 127.661 121.223 -0.737 0.000 2.366 18 L HA 0.527 4.866 4.340 -0.000 0.000 0.266 18 L C 0.150 176.404 176.870 -1.027 0.000 1.010 18 L CA -0.654 53.780 54.840 -0.677 0.000 0.879 18 L CB 0.701 42.553 42.059 -0.345 0.000 1.228 18 L HN 0.762 nan 8.230 nan 0.000 0.439 19 A N 4.753 126.905 122.820 -1.113 0.000 2.567 19 A HA 0.435 4.754 4.320 -0.000 0.000 0.240 19 A C -1.951 175.388 177.584 -0.408 0.000 1.053 19 A CA -0.476 51.132 52.037 -0.715 0.000 0.755 19 A CB -0.666 18.238 19.000 -0.161 0.000 0.978 19 A HN 0.476 nan 8.150 nan 0.000 0.507 20 P HA 0.276 nan 4.420 nan 0.000 0.282 20 P C -2.317 174.907 177.300 -0.127 0.000 1.274 20 P CA -1.493 61.467 63.100 -0.234 0.000 0.770 20 P CB 0.839 32.401 31.700 -0.230 0.000 0.867 21 P HA -0.103 nan 4.420 nan 0.000 0.218 21 P C 0.480 177.746 177.300 -0.057 0.000 1.149 21 P CA 1.399 64.456 63.100 -0.073 0.000 0.817 21 P CB 0.124 31.783 31.700 -0.068 0.000 0.785 22 D N -1.038 119.324 120.400 -0.064 0.000 2.336 22 D HA 0.074 4.714 4.640 -0.000 0.000 0.228 22 D C -0.129 176.112 176.300 -0.098 0.000 1.120 22 D CA 0.234 54.198 54.000 -0.060 0.000 0.839 22 D CB 0.216 40.988 40.800 -0.046 0.000 0.932 22 D HN 0.032 nan 8.370 nan 0.000 0.509 23 V N 3.087 122.920 119.914 -0.135 0.000 2.370 23 V HA 0.207 4.326 4.120 -0.000 0.000 0.283 23 V C -1.936 174.054 176.094 -0.172 0.000 1.023 23 V CA -1.451 60.663 62.300 -0.310 0.000 0.857 23 V CB 1.884 33.386 31.823 -0.536 0.000 0.985 23 V HN -0.042 nan 8.190 nan 0.000 0.443 24 P HA 0.106 nan 4.420 nan 0.000 0.230 24 P C -0.887 176.538 177.300 0.208 0.000 1.791 24 P CA 0.129 63.255 63.100 0.043 0.000 1.020 24 P CB -0.263 31.478 31.700 0.069 0.000 1.977 25 W N 2.613 123.902 121.300 -0.019 0.000 3.274 25 W HA 0.486 5.145 4.660 -0.000 0.000 0.327 25 W C -1.318 175.257 176.519 0.093 0.000 1.172 25 W CA -0.129 57.275 57.345 0.099 0.000 1.217 25 W CB 1.803 31.385 29.460 0.203 0.000 1.376 25 W HN 0.084 nan 8.180 nan 0.000 0.507 26 T N 1.662 115.771 114.554 -0.742 0.000 2.883 26 T HA 0.839 5.189 4.350 -0.000 0.000 0.296 26 T C -1.025 172.960 174.700 -1.191 0.000 1.117 26 T CA -0.631 60.910 62.100 -0.931 0.000 1.006 26 T CB 1.989 70.625 68.868 -0.387 0.000 1.191 26 T HN 0.584 nan 8.240 nan 0.000 0.508 27 T N -0.117 113.932 114.554 -0.841 0.000 2.762 27 T HA 0.441 4.791 4.350 -0.000 0.000 0.301 27 T C -1.447 173.134 174.700 -0.198 0.000 1.299 27 T CA -0.522 61.313 62.100 -0.441 0.000 1.005 27 T CB 1.552 70.242 68.868 -0.296 0.000 1.377 27 T HN 0.857 nan 8.240 nan 0.000 0.504 28 D N 1.132 121.485 120.400 -0.079 0.000 3.168 28 D HA 0.542 5.182 4.640 -0.000 0.000 0.255 28 D C -0.053 176.257 176.300 0.018 0.000 1.314 28 D CA -0.399 53.585 54.000 -0.027 0.000 0.900 28 D CB -0.098 40.696 40.800 -0.009 0.000 1.072 28 D HN 0.691 nan 8.370 nan 0.000 0.487 29 A N 0.707 123.544 122.820 0.029 0.000 2.586 29 A HA 0.574 4.893 4.320 -0.000 0.000 0.290 29 A C -1.659 175.988 177.584 0.105 0.000 1.086 29 A CA -0.816 51.266 52.037 0.074 0.000 0.665 29 A CB 1.821 20.881 19.000 0.100 0.000 1.279 29 A HN 0.275 nan 8.150 nan 0.000 0.423 30 D N -0.784 119.693 120.400 0.128 0.000 2.714 30 D HA 0.704 5.344 4.640 -0.000 0.000 0.278 30 D C 0.648 177.056 176.300 0.181 0.000 1.102 30 D CA 0.457 54.570 54.000 0.189 0.000 1.108 30 D CB 0.814 41.706 40.800 0.152 0.000 1.444 30 D HN 2.110 nan 8.370 nan 0.000 0.568 31 G N -0.849 108.094 108.800 0.238 0.000 2.575 31 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.267 31 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.267 31 G C 1.008 175.984 174.900 0.127 0.000 1.264 31 G CA 1.136 46.353 45.100 0.196 0.000 0.935 31 G HN 1.180 nan 8.290 nan 0.000 0.568 32 G N 0.437 109.323 108.800 0.143 0.000 2.446 32 G HA2 0.038 3.998 3.960 -0.000 0.000 0.217 32 G HA3 0.038 3.998 3.960 -0.000 0.000 0.217 32 G C 0.172 175.160 174.900 0.148 0.000 1.168 32 G CA 2.302 47.465 45.100 0.104 0.000 0.771 32 G HN 0.693 nan 8.290 nan 0.000 0.551 33 P HA -0.028 nan 4.420 nan 0.000 0.216 33 P C 2.186 179.555 177.300 0.115 0.000 1.150 33 P CA 1.927 65.171 63.100 0.239 0.000 0.837 33 P CB -0.139 31.690 31.700 0.214 0.000 0.786 34 A N -0.650 122.177 122.820 0.012 0.000 1.930 34 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 34 A C 2.111 179.406 177.584 -0.481 0.000 1.175 34 A CA 1.372 53.354 52.037 -0.092 0.000 0.627 34 A CB -1.635 17.329 19.000 -0.058 0.000 0.815 34 A HN 0.161 nan 8.150 nan 0.000 0.443 35 L N -0.004 120.769 121.223 -0.749 0.000 2.046 35 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 35 L C 2.335 179.100 176.870 -0.176 0.000 1.077 35 L CA 1.928 56.355 54.840 -0.687 0.000 0.747 35 L CB -0.600 41.281 42.059 -0.297 0.000 0.896 35 L HN 0.139 nan 8.230 nan 0.000 0.432 36 V N 0.047 119.942 119.914 -0.031 0.000 2.295 36 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 36 V C 2.611 178.787 176.094 0.137 0.000 1.049 36 V CA 2.020 64.386 62.300 0.110 0.000 1.024 36 V CB -0.737 31.205 31.823 0.198 0.000 0.648 36 V HN 0.647 nan 8.190 nan 0.000 0.447 37 E N -0.252 120.033 120.200 0.142 0.000 2.058 37 E HA -0.304 4.045 4.350 -0.000 0.000 0.194 37 E C 2.113 178.626 176.600 -0.145 0.000 0.997 37 E CA 1.946 58.396 56.400 0.084 0.000 0.801 37 E CB -0.278 29.515 29.700 0.155 0.000 0.746 37 E HN 0.566 nan 8.360 nan 0.000 0.450 38 F N 0.972 120.706 119.950 -0.361 0.000 2.102 38 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 38 F C 2.115 177.772 175.800 -0.237 0.000 1.105 38 F CA 1.738 59.416 58.000 -0.536 0.000 1.239 38 F CB -0.467 38.241 39.000 -0.487 0.000 0.991 38 F HN 0.123 nan 8.300 nan 0.000 0.474 39 A N 0.334 123.129 122.820 -0.042 0.000 1.877 39 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 39 A C 2.502 180.025 177.584 -0.100 0.000 1.186 39 A CA 1.725 53.692 52.037 -0.116 0.000 0.620 39 A CB -1.831 17.043 19.000 -0.210 0.000 0.822 39 A HN 0.514 nan 8.150 nan 0.000 0.443 40 G N -0.449 108.361 108.800 0.016 0.000 2.459 40 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 40 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 40 G C 1.738 176.660 174.900 0.037 0.000 1.183 40 G CA 0.951 46.136 45.100 0.141 0.000 0.776 40 G HN 0.572 nan 8.290 nan 0.000 0.552 41 R N 0.545 120.893 120.500 -0.253 0.000 2.148 41 R HA 0.066 4.405 4.340 -0.000 0.000 0.227 41 R C 2.944 178.701 176.300 -0.904 0.000 1.103 41 R CA 0.846 56.595 56.100 -0.585 0.000 0.983 41 R CB -0.326 29.437 30.300 -0.895 0.000 0.874 41 R HN 0.365 nan 8.270 nan 0.000 0.451 42 A N 0.826 123.182 122.820 -0.774 0.000 1.972 42 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 42 A C 2.358 179.742 177.584 -0.333 0.000 1.169 42 A CA 1.352 53.069 52.037 -0.533 0.000 0.635 42 A CB -0.698 18.136 19.000 -0.277 0.000 0.810 42 A HN 0.430 nan 8.150 nan 0.000 0.446 43 C N -2.402 116.742 119.300 -0.261 0.000 2.429 43 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 43 C C 2.186 176.896 174.990 -0.467 0.000 1.262 43 C CA 0.949 59.774 59.018 -0.321 0.000 1.733 43 C CB -1.576 25.968 27.740 -0.328 0.000 2.010 43 C HN 0.728 nan 8.230 nan 0.000 0.483 44 Y N -0.487 119.652 120.300 -0.269 0.000 2.458 44 Y HA 0.140 4.690 4.550 -0.000 0.000 0.256 44 Y C 1.103 176.788 175.900 -0.358 0.000 1.159 44 Y CA 0.015 57.966 58.100 -0.248 0.000 1.261 44 Y CB -0.408 37.937 38.460 -0.193 0.000 1.119 44 Y HN 0.220 nan 8.280 nan 0.000 0.524 45 Q N 0.363 119.884 119.800 -0.464 0.000 2.435 45 Q HA -0.198 4.142 4.340 -0.000 0.000 0.312 45 Q C 0.418 175.931 176.000 -0.813 0.000 1.333 45 Q CA 1.111 56.437 55.803 -0.794 0.000 0.883 45 Q CB -2.201 26.370 28.738 -0.279 0.000 1.170 45 Q HN 0.555 nan 8.270 nan 0.000 0.443 46 S N -2.805 112.423 115.700 -0.786 0.000 2.849 46 S HA 0.195 4.665 4.470 -0.000 0.000 0.244 46 S C 0.890 175.303 174.600 -0.312 0.000 1.297 46 S CA -0.703 57.255 58.200 -0.403 0.000 1.241 46 S CB -0.580 62.480 63.200 -0.233 0.000 0.958 46 S HN 0.452 nan 8.310 nan 0.000 0.489 47 W N 1.643 122.941 121.300 -0.003 0.000 2.374 47 W HA -0.127 4.533 4.660 -0.000 0.000 0.288 47 W C 2.669 179.291 176.519 0.171 0.000 1.218 47 W CA 0.657 58.057 57.345 0.091 0.000 1.245 47 W CB -0.395 29.120 29.460 0.092 0.000 1.126 47 W HN 0.661 nan 8.180 nan 0.000 0.545 48 S N 0.811 116.680 115.700 0.281 0.000 2.515 48 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 48 S C 0.687 175.369 174.600 0.136 0.000 0.987 48 S CA 0.679 58.991 58.200 0.188 0.000 0.936 48 S CB -0.506 62.768 63.200 0.123 0.000 0.766 48 S HN 0.351 nan 8.310 nan 0.000 0.528 49 K N 1.049 121.523 120.400 0.124 0.000 3.619 49 K HA -0.085 4.235 4.320 -0.000 0.000 0.275 49 K C -2.124 174.502 176.600 0.043 0.000 0.993 49 K CA 0.598 56.933 56.287 0.081 0.000 0.787 49 K CB -1.568 30.992 32.500 0.099 0.000 1.431 49 K HN 0.448 nan 8.250 nan 0.000 0.451 50 P HA -0.140 nan 4.420 nan 0.000 0.226 50 P C 0.047 177.342 177.300 -0.009 0.000 1.153 50 P CA 0.927 64.030 63.100 0.006 0.000 0.777 50 P CB 0.195 31.891 31.700 -0.005 0.000 0.794 51 N N 0.723 119.412 118.700 -0.019 0.000 2.439 51 N HA 0.154 4.894 4.740 -0.000 0.000 0.249 51 N C -1.851 173.647 175.510 -0.020 0.000 1.003 51 N CA -2.354 50.673 53.050 -0.038 0.000 0.942 51 N CB 1.226 39.661 38.487 -0.086 0.000 1.115 51 N HN -0.189 nan 8.380 nan 0.000 0.505 52 P HA -0.091 nan 4.420 nan 0.000 0.220 52 P C 1.135 178.430 177.300 -0.008 0.000 1.148 52 P CA 1.560 64.657 63.100 -0.005 0.000 0.803 52 P CB 0.262 31.958 31.700 -0.007 0.000 0.782 53 K N -0.223 120.159 120.400 -0.031 0.000 2.209 53 K HA -0.081 4.238 4.320 -0.000 0.000 0.204 53 K C 1.655 178.239 176.600 -0.027 0.000 1.048 53 K CA 2.026 58.291 56.287 -0.038 0.000 0.940 53 K CB -1.902 30.556 32.500 -0.070 0.000 0.729 53 K HN 0.461 nan 8.250 nan 0.000 0.451 54 T N -4.075 110.465 114.554 -0.023 0.000 3.266 54 T HA 0.613 4.963 4.350 -0.000 0.000 0.278 54 T C 1.440 176.227 174.700 0.144 0.000 1.010 54 T CA 0.402 62.533 62.100 0.051 0.000 0.909 54 T CB 0.706 69.560 68.868 -0.023 0.000 1.122 54 T HN 0.291 nan 8.240 nan 0.000 0.536 55 A N 1.619 124.488 122.820 0.081 0.000 2.251 55 A HA 0.359 4.679 4.320 -0.000 0.000 0.209 55 A C 1.444 179.072 177.584 0.073 0.000 1.187 55 A CA 0.380 52.462 52.037 0.075 0.000 0.823 55 A CB -0.501 18.523 19.000 0.041 0.000 0.846 55 A HN 0.690 nan 8.150 nan 0.000 0.486 56 T N -3.837 110.769 114.554 0.087 0.000 2.934 56 T HA 0.223 4.573 4.350 -0.000 0.000 0.283 56 T C 0.947 175.730 174.700 0.138 0.000 1.005 56 T CA -0.213 61.937 62.100 0.083 0.000 1.041 56 T CB 1.133 70.041 68.868 0.066 0.000 1.042 56 T HN 0.249 nan 8.240 nan 0.000 0.505 57 N N 0.934 119.711 118.700 0.128 0.000 2.104 57 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 57 N C 2.038 177.666 175.510 0.196 0.000 1.024 57 N CA 1.492 54.650 53.050 0.180 0.000 0.853 57 N CB -0.439 38.136 38.487 0.148 0.000 1.008 57 N HN 0.803 nan 8.380 nan 0.000 0.424 58 A N 0.354 123.258 122.820 0.141 0.000 1.930 58 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 58 A C 2.314 179.971 177.584 0.121 0.000 1.175 58 A CA 1.737 53.847 52.037 0.121 0.000 0.627 58 A CB -1.123 17.930 19.000 0.089 0.000 0.815 58 A HN 0.491 nan 8.150 nan 0.000 0.443 59 G N -1.991 106.884 108.800 0.124 0.000 2.408 59 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 59 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 59 G C 1.538 176.523 174.900 0.143 0.000 1.150 59 G CA 1.163 46.327 45.100 0.107 0.000 0.776 59 G HN 0.538 nan 8.290 nan 0.000 0.542 60 Y N 1.019 121.368 120.300 0.081 0.000 2.163 60 Y HA 0.047 4.597 4.550 -0.000 0.000 0.288 60 Y C 2.608 178.581 175.900 0.121 0.000 1.136 60 Y CA 1.228 59.393 58.100 0.109 0.000 1.147 60 Y CB -0.120 38.410 38.460 0.117 0.000 0.987 60 Y HN 0.085 nan 8.280 nan 0.000 0.509 61 L N -0.480 120.870 121.223 0.211 0.000 2.093 61 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 61 L C 2.935 179.820 176.870 0.024 0.000 1.085 61 L CA 1.366 56.277 54.840 0.118 0.000 0.755 61 L CB -1.006 41.150 42.059 0.162 0.000 0.904 61 L HN 0.180 nan 8.230 nan 0.000 0.435 62 R N -0.142 120.384 120.500 0.044 0.000 2.091 62 R HA -0.266 4.074 4.340 -0.000 0.000 0.238 62 R C 2.022 178.312 176.300 -0.016 0.000 1.136 62 R CA 2.164 58.276 56.100 0.019 0.000 0.959 62 R CB -1.906 28.417 30.300 0.038 0.000 0.856 62 R HN 0.555 nan 8.270 nan 0.000 0.437 63 H N 0.238 119.220 119.070 -0.146 0.000 2.326 63 H HA 0.105 4.661 4.556 -0.000 0.000 0.301 63 H C 2.043 177.205 175.328 -0.278 0.000 1.081 63 H CA 1.855 57.771 56.048 -0.220 0.000 1.334 63 H CB -0.215 29.375 29.762 -0.286 0.000 1.385 63 H HN 0.397 nan 8.280 nan 0.000 0.504 64 I N 0.018 120.321 120.570 -0.446 0.000 2.185 64 I HA -0.317 3.853 4.170 -0.000 0.000 0.246 64 I C 2.187 178.069 176.117 -0.392 0.000 1.088 64 I CA 1.668 62.708 61.300 -0.434 0.000 1.347 64 I CB -0.248 37.613 38.000 -0.231 0.000 1.041 64 I HN 0.359 nan 8.210 nan 0.000 0.415 65 I N -0.068 120.359 120.570 -0.238 0.000 2.333 65 I HA -0.230 3.940 4.170 -0.000 0.000 0.246 65 I C 2.056 178.046 176.117 -0.213 0.000 1.106 65 I CA 0.965 62.169 61.300 -0.159 0.000 1.411 65 I CB -0.497 37.538 38.000 0.059 0.000 1.082 65 I HN 0.188 nan 8.210 nan 0.000 0.420 66 D N 0.571 120.865 120.400 -0.176 0.000 2.133 66 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 66 D C 1.943 178.112 176.300 -0.218 0.000 0.997 66 D CA 1.297 55.209 54.000 -0.147 0.000 0.840 66 D CB -0.190 40.551 40.800 -0.098 0.000 0.947 66 D HN 0.160 nan 8.370 nan 0.000 0.452 67 V N -0.282 119.417 119.914 -0.358 0.000 3.649 67 V HA 0.212 4.332 4.120 -0.000 0.000 0.275 67 V C 1.074 176.924 176.094 -0.406 0.000 1.281 67 V CA 0.999 63.084 62.300 -0.359 0.000 1.143 67 V CB -0.345 31.194 31.823 -0.474 0.000 0.892 67 V HN 0.408 nan 8.190 nan 0.000 0.441 68 G N 0.020 108.460 108.800 -0.599 0.000 2.221 68 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.265 68 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.265 68 G C 0.145 174.485 174.900 -0.934 0.000 1.041 68 G CA 0.730 45.239 45.100 -0.986 0.000 0.807 68 G HN 1.507 nan 8.290 nan 0.000 0.502 69 H N -1.119 117.515 119.070 -0.727 0.000 2.680 69 H HA 0.648 5.204 4.556 -0.000 0.000 0.224 69 H C 1.227 176.383 175.328 -0.287 0.000 1.866 69 H CA -0.095 55.717 56.048 -0.393 0.000 1.302 69 H CB -0.522 29.094 29.762 -0.243 0.000 1.709 69 H HN 0.481 nan 8.280 nan 0.000 0.537 70 F N 0.760 120.690 119.950 -0.034 0.000 2.407 70 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 70 F C 2.739 178.524 175.800 -0.025 0.000 1.097 70 F CA 1.137 59.124 58.000 -0.021 0.000 1.422 70 F CB 0.285 39.277 39.000 -0.015 0.000 1.067 70 F HN 0.634 nan 8.300 nan 0.000 0.539 71 S N -0.012 115.750 115.700 0.102 0.000 2.399 71 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 71 S C 1.899 176.505 174.600 0.010 0.000 1.022 71 S CA 1.301 59.513 58.200 0.019 0.000 0.983 71 S CB -1.188 62.006 63.200 -0.011 0.000 0.803 71 S HN 0.198 nan 8.310 nan 0.000 0.480 72 V N 2.302 122.262 119.914 0.077 0.000 2.594 72 V HA -0.083 4.036 4.120 -0.000 0.000 0.253 72 V C 2.359 178.567 176.094 0.190 0.000 1.069 72 V CA 1.406 63.809 62.300 0.172 0.000 1.082 72 V CB -1.081 30.835 31.823 0.155 0.000 0.680 72 V HN 0.501 nan 8.190 nan 0.000 0.469 73 L N -0.155 121.159 121.223 0.152 0.000 2.362 73 L HA -0.123 4.217 4.340 -0.000 0.000 0.219 73 L C 2.349 179.255 176.870 0.060 0.000 1.134 73 L CA 1.160 56.111 54.840 0.184 0.000 0.807 73 L CB -0.632 41.583 42.059 0.259 0.000 0.927 73 L HN 0.414 nan 8.230 nan 0.000 0.447 74 E N -0.982 119.176 120.200 -0.070 0.000 2.358 74 E HA -0.134 4.215 4.350 -0.000 0.000 0.195 74 E C 1.835 178.289 176.600 -0.244 0.000 1.010 74 E CA 0.287 56.577 56.400 -0.183 0.000 0.856 74 E CB 0.056 29.594 29.700 -0.271 0.000 0.795 74 E HN 0.567 nan 8.360 nan 0.000 0.504 75 H N 0.233 119.266 119.070 -0.062 0.000 2.457 75 H HA 0.086 4.642 4.556 -0.000 0.000 0.294 75 H C 0.717 175.965 175.328 -0.134 0.000 1.064 75 H CA 0.905 56.914 56.048 -0.064 0.000 1.330 75 H CB 0.086 29.839 29.762 -0.016 0.000 1.395 75 H HN 0.052 nan 8.280 nan 0.000 0.541 76 A N 1.456 124.152 122.820 -0.206 0.000 2.301 76 A HA 0.491 4.811 4.320 -0.000 0.000 0.312 76 A C 0.231 177.553 177.584 -0.437 0.000 1.182 76 A CA -0.255 51.521 52.037 -0.436 0.000 0.826 76 A CB 0.797 19.247 19.000 -0.917 0.000 1.134 76 A HN 0.316 nan 8.150 nan 0.000 0.501 77 S N 0.350 115.951 115.700 -0.164 0.000 2.667 77 S HA 0.856 5.326 4.470 -0.000 0.000 0.292 77 S C -0.915 173.772 174.600 0.145 0.000 1.126 77 S CA -0.685 57.547 58.200 0.054 0.000 0.881 77 S CB 1.617 64.853 63.200 0.061 0.000 1.132 77 S HN 1.003 nan 8.310 nan 0.000 0.492 78 V N 1.020 121.085 119.914 0.252 0.000 2.888 78 V HA 0.670 4.790 4.120 -0.000 0.000 0.309 78 V C -0.698 175.437 176.094 0.068 0.000 1.114 78 V CA -0.574 61.748 62.300 0.037 0.000 0.940 78 V CB 2.274 33.980 31.823 -0.194 0.000 1.021 78 V HN 1.020 nan 8.190 nan 0.000 0.426 79 S N 3.469 119.096 115.700 -0.122 0.000 2.482 79 S HA 0.827 5.297 4.470 -0.000 0.000 0.303 79 S C -1.016 173.448 174.600 -0.226 0.000 1.091 79 S CA -0.360 57.831 58.200 -0.015 0.000 1.057 79 S CB 1.210 64.435 63.200 0.042 0.000 1.031 79 S HN 0.452 nan 8.310 nan 0.000 0.485 80 F N 1.521 121.591 119.950 0.200 0.000 2.538 80 F HA 0.467 4.994 4.527 -0.000 0.000 0.325 80 F C -0.519 175.411 175.800 0.217 0.000 1.066 80 F CA -0.990 57.096 58.000 0.144 0.000 0.946 80 F CB 1.126 40.173 39.000 0.078 0.000 1.199 80 F HN 0.520 nan 8.300 nan 0.000 0.473 81 Y N 3.817 124.269 120.300 0.253 0.000 2.342 81 Y HA 0.654 5.204 4.550 -0.000 0.000 0.338 81 Y C -0.974 175.006 175.900 0.133 0.000 0.965 81 Y CA -1.538 56.657 58.100 0.159 0.000 1.159 81 Y CB 0.547 39.070 38.460 0.106 0.000 1.157 81 Y HN 0.392 nan 8.280 nan 0.000 0.486 82 I N 6.681 127.147 120.570 -0.174 0.000 2.378 82 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 82 I C -0.135 175.740 176.117 -0.402 0.000 0.992 82 I CA -0.533 60.635 61.300 -0.219 0.000 1.154 82 I CB 1.869 39.823 38.000 -0.076 0.000 1.315 82 I HN 0.677 nan 8.210 nan 0.000 0.448 83 T N 0.690 115.038 114.554 -0.345 0.000 2.907 83 T HA 0.660 5.010 4.350 -0.000 0.000 0.290 83 T C 0.635 175.247 174.700 -0.147 0.000 1.066 83 T CA -0.247 61.687 62.100 -0.276 0.000 1.012 83 T CB 1.744 70.431 68.868 -0.301 0.000 1.184 83 T HN 1.021 nan 8.240 nan 0.000 0.522 84 G N 0.368 109.106 108.800 -0.104 0.000 2.273 84 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.280 84 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.280 84 G C -0.169 174.694 174.900 -0.062 0.000 1.047 84 G CA 0.381 45.439 45.100 -0.070 0.000 0.869 84 G HN 1.130 nan 8.290 nan 0.000 0.502 85 I N 0.897 121.429 120.570 -0.064 0.000 2.530 85 I HA 0.635 4.805 4.170 -0.000 0.000 0.297 85 I C 0.854 176.949 176.117 -0.037 0.000 1.011 85 I CA -0.466 60.806 61.300 -0.046 0.000 1.107 85 I CB 1.628 39.599 38.000 -0.048 0.000 1.285 85 I HN 0.347 nan 8.210 nan 0.000 0.436 86 S N 6.771 122.456 115.700 -0.026 0.000 2.614 86 S HA 0.354 4.824 4.470 -0.000 0.000 0.265 86 S C 1.117 175.709 174.600 -0.013 0.000 1.303 86 S CA -0.649 57.539 58.200 -0.020 0.000 1.000 86 S CB 1.477 64.668 63.200 -0.016 0.000 0.935 86 S HN 0.695 nan 8.310 nan 0.000 0.551 87 R N 1.112 121.606 120.500 -0.009 0.000 2.152 87 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 87 R C 2.604 178.928 176.300 0.040 0.000 1.117 87 R CA 1.563 57.666 56.100 0.005 0.000 0.981 87 R CB -1.351 28.951 30.300 0.004 0.000 0.870 87 R HN 0.930 nan 8.270 nan 0.000 0.451 88 S N -0.335 115.383 115.700 0.029 0.000 2.387 88 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 88 S C 2.395 177.021 174.600 0.044 0.000 1.026 88 S CA 1.063 59.284 58.200 0.036 0.000 0.972 88 S CB -0.803 62.398 63.200 0.001 0.000 0.814 88 S HN 0.431 nan 8.310 nan 0.000 0.477 89 C N 2.984 122.300 119.300 0.026 0.000 2.429 89 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 89 C C 3.279 178.289 174.990 0.032 0.000 1.262 89 C CA 1.800 60.835 59.018 0.029 0.000 1.733 89 C CB -1.758 25.991 27.740 0.014 0.000 2.010 89 C HN 0.828 nan 8.230 nan 0.000 0.483 90 T N -2.429 112.128 114.554 0.006 0.000 2.833 90 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 90 T C 1.864 176.538 174.700 -0.043 0.000 1.054 90 T CA 1.870 63.942 62.100 -0.045 0.000 1.135 90 T CB -0.890 67.931 68.868 -0.079 0.000 0.869 90 T HN 0.701 nan 8.240 nan 0.000 0.466 91 H N 1.815 120.845 119.070 -0.067 0.000 2.421 91 H HA 0.041 4.597 4.556 -0.000 0.000 0.298 91 H C 2.041 177.338 175.328 -0.053 0.000 1.087 91 H CA 1.674 57.684 56.048 -0.064 0.000 1.330 91 H CB -0.014 29.722 29.762 -0.044 0.000 1.388 91 H HN 0.669 nan 8.280 nan 0.000 0.526 92 E N -0.388 119.892 120.200 0.132 0.000 2.076 92 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 92 E C 2.273 178.935 176.600 0.103 0.000 0.979 92 E CA 0.441 56.899 56.400 0.097 0.000 0.807 92 E CB -0.025 29.727 29.700 0.086 0.000 0.761 92 E HN 0.165 nan 8.360 nan 0.000 0.454 93 L N 2.107 123.386 121.223 0.093 0.000 2.013 93 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 93 L C 2.196 179.081 176.870 0.024 0.000 1.073 93 L CA 1.652 56.563 54.840 0.119 0.000 0.753 93 L CB -0.510 41.536 42.059 -0.022 0.000 0.890 93 L HN 0.223 nan 8.230 nan 0.000 0.432 94 I N -3.804 116.633 120.570 -0.222 0.000 3.444 94 I HA -0.045 4.125 4.170 -0.000 0.000 0.287 94 I C 1.870 177.934 176.117 -0.088 0.000 1.302 94 I CA 0.422 61.459 61.300 -0.439 0.000 1.368 94 I CB -0.555 37.051 38.000 -0.656 0.000 1.048 94 I HN 0.094 nan 8.210 nan 0.000 0.487 95 R N 0.905 121.384 120.500 -0.036 0.000 2.237 95 R HA 0.013 4.353 4.340 -0.000 0.000 0.219 95 R C 0.261 176.523 176.300 -0.063 0.000 1.080 95 R CA 0.512 56.580 56.100 -0.054 0.000 0.995 95 R CB -0.853 29.389 30.300 -0.098 0.000 0.875 95 R HN 0.559 nan 8.270 nan 0.000 0.462 96 H N 1.140 120.343 119.070 0.223 0.000 3.015 96 H HA 0.131 4.687 4.556 -0.000 0.000 0.268 96 H C 0.874 176.426 175.328 0.373 0.000 1.113 96 H CA 0.146 56.407 56.048 0.355 0.000 1.479 96 H CB 0.601 30.633 29.762 0.450 0.000 1.493 96 H HN -0.044 nan 8.280 nan 0.000 0.486 97 R N 1.246 121.896 120.500 0.250 0.000 2.297 97 R HA 0.012 4.351 4.340 -0.000 0.000 0.197 97 R C 0.407 176.627 176.300 -0.134 0.000 0.943 97 R CA 0.277 56.409 56.100 0.053 0.000 1.038 97 R CB 0.437 30.679 30.300 -0.096 0.000 0.957 97 R HN 0.554 nan 8.270 nan 0.000 0.484 98 H N -0.597 118.501 119.070 0.046 0.000 2.524 98 H HA 0.183 4.738 4.556 -0.000 0.000 0.299 98 H C -0.670 174.343 175.328 -0.526 0.000 1.074 98 H CA 0.045 55.973 56.048 -0.200 0.000 1.115 98 H CB -0.022 29.593 29.762 -0.244 0.000 1.522 98 H HN -0.025 nan 8.280 nan 0.000 0.543 99 F N -0.283 119.548 119.950 -0.198 0.000 2.594 99 F HA 0.408 4.935 4.527 -0.000 0.000 0.335 99 F C 0.649 176.076 175.800 -0.622 0.000 1.058 99 F CA -0.740 56.962 58.000 -0.497 0.000 0.981 99 F CB 1.644 40.195 39.000 -0.747 0.000 1.289 99 F HN -0.269 nan 8.300 nan 0.000 0.490 100 S N 0.132 115.575 115.700 -0.428 0.000 2.503 100 S HA 0.662 5.131 4.470 -0.000 0.000 0.301 100 S C -1.649 172.670 174.600 -0.468 0.000 1.087 100 S CA -0.611 57.372 58.200 -0.361 0.000 1.042 100 S CB 0.977 64.100 63.200 -0.128 0.000 1.043 100 S HN 0.403 nan 8.310 nan 0.000 0.489 101 Y N 0.352 120.694 120.300 0.070 0.000 2.462 101 Y HA 0.575 5.125 4.550 -0.000 0.000 0.346 101 Y C 0.145 176.081 175.900 0.060 0.000 0.976 101 Y CA -0.831 57.306 58.100 0.061 0.000 1.044 101 Y CB 2.151 40.633 38.460 0.035 0.000 1.230 101 Y HN 0.496 nan 8.280 nan 0.000 0.455 102 S N 2.457 118.299 115.700 0.236 0.000 2.672 102 S HA 0.381 4.851 4.470 -0.000 0.000 0.291 102 S C -1.323 173.379 174.600 0.170 0.000 1.145 102 S CA -0.866 57.434 58.200 0.168 0.000 1.013 102 S CB 1.624 64.896 63.200 0.120 0.000 1.017 102 S HN 0.638 nan 8.310 nan 0.000 0.487 103 Q N 2.688 122.569 119.800 0.134 0.000 2.375 103 Q HA 0.548 4.888 4.340 -0.000 0.000 0.271 103 Q C -0.993 175.070 176.000 0.105 0.000 1.074 103 Q CA -0.890 54.979 55.803 0.110 0.000 0.808 103 Q CB 1.575 30.345 28.738 0.054 0.000 1.327 103 Q HN 0.754 nan 8.270 nan 0.000 0.441 104 L N 2.886 124.172 121.223 0.104 0.000 2.667 104 L HA 0.030 4.370 4.340 -0.000 0.000 0.278 104 L C -0.508 176.415 176.870 0.087 0.000 1.217 104 L CA 0.499 55.398 54.840 0.100 0.000 0.935 104 L CB 0.630 42.738 42.059 0.082 0.000 1.193 104 L HN 0.644 nan 8.230 nan 0.000 0.493 105 S N 4.085 119.861 115.700 0.128 0.000 2.438 105 S HA 0.237 4.707 4.470 -0.000 0.000 0.293 105 S C 0.647 175.294 174.600 0.078 0.000 1.141 105 S CA -0.607 57.667 58.200 0.124 0.000 1.080 105 S CB 1.603 64.967 63.200 0.275 0.000 0.978 105 S HN 0.860 nan 8.310 nan 0.000 0.479 106 Q N 3.231 123.042 119.800 0.019 0.000 2.369 106 Q HA 0.020 4.360 4.340 -0.000 0.000 0.206 106 Q C 1.825 177.816 176.000 -0.015 0.000 0.963 106 Q CA 0.878 56.689 55.803 0.013 0.000 0.894 106 Q CB 0.065 28.806 28.738 0.004 0.000 0.965 106 Q HN 0.695 nan 8.270 nan 0.000 0.475 107 R N -0.780 119.637 120.500 -0.139 0.000 2.148 107 R HA -0.093 4.247 4.340 -0.000 0.000 0.223 107 R C 0.967 177.078 176.300 -0.314 0.000 1.088 107 R CA 1.085 57.001 56.100 -0.307 0.000 0.985 107 R CB 0.156 30.093 30.300 -0.605 0.000 0.880 107 R HN 0.302 nan 8.270 nan 0.000 0.451 108 Y N -0.951 119.381 120.300 0.053 0.000 2.558 108 Y HA 0.193 4.743 4.550 -0.000 0.000 0.273 108 Y C 0.640 176.574 175.900 0.057 0.000 1.100 108 Y CA -0.291 57.838 58.100 0.049 0.000 1.276 108 Y CB 0.687 39.170 38.460 0.038 0.000 1.196 108 Y HN -0.296 nan 8.280 nan 0.000 0.527 109 V N 3.501 123.526 119.914 0.184 0.000 2.370 109 V HA 0.307 4.427 4.120 -0.000 0.000 0.279 109 V C -2.328 173.839 176.094 0.122 0.000 1.029 109 V CA -2.454 59.928 62.300 0.137 0.000 0.870 109 V CB 1.086 32.975 31.823 0.110 0.000 0.984 109 V HN -0.077 nan 8.190 nan 0.000 0.451 110 P HA 0.072 nan 4.420 nan 0.000 0.261 110 P C 0.248 177.605 177.300 0.096 0.000 1.183 110 P CA 0.340 63.535 63.100 0.159 0.000 0.761 110 P CB 0.490 32.266 31.700 0.127 0.000 0.785 111 E N 2.909 123.139 120.200 0.050 0.000 2.603 111 E HA -0.012 4.338 4.350 -0.000 0.000 0.211 111 E C 1.268 177.689 176.600 -0.299 0.000 0.995 111 E CA 0.002 56.269 56.400 -0.221 0.000 0.990 111 E CB 0.376 29.805 29.700 -0.453 0.000 1.036 111 E HN 0.581 nan 8.360 nan 0.000 0.475 112 K N 0.502 120.898 120.400 -0.006 0.000 2.283 112 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 112 K C 0.551 177.151 176.600 0.000 0.000 1.048 112 K CA 1.165 57.490 56.287 0.064 0.000 0.948 112 K CB 0.213 32.859 32.500 0.243 0.000 0.742 112 K HN -0.189 nan 8.250 nan 0.000 0.458 113 D N 1.845 122.239 120.400 -0.009 0.000 2.424 113 D HA 0.017 4.657 4.640 -0.000 0.000 0.220 113 D C -0.332 175.949 176.300 -0.032 0.000 1.150 113 D CA 0.065 54.059 54.000 -0.010 0.000 0.831 113 D CB 0.710 41.516 40.800 0.010 0.000 0.981 113 D HN 0.323 nan 8.370 nan 0.000 0.500 114 S N 0.332 115.990 115.700 -0.069 0.000 2.568 114 S HA 0.201 4.671 4.470 -0.000 0.000 0.282 114 S C 0.696 175.264 174.600 -0.054 0.000 1.338 114 S CA -0.502 57.656 58.200 -0.070 0.000 1.045 114 S CB 1.644 64.776 63.200 -0.113 0.000 0.873 114 S HN 0.046 nan 8.310 nan 0.000 0.516 115 R N 0.427 120.903 120.500 -0.041 0.000 2.577 115 R HA 0.567 4.907 4.340 -0.000 0.000 0.269 115 R C 0.030 176.305 176.300 -0.041 0.000 1.084 115 R CA -0.736 55.344 56.100 -0.034 0.000 1.163 115 R CB 0.733 31.018 30.300 -0.026 0.000 1.100 115 R HN 0.698 nan 8.270 nan 0.000 0.547 116 V N -1.701 118.191 119.914 -0.036 0.000 2.881 116 V HA 0.564 4.684 4.120 -0.000 0.000 0.316 116 V C -0.154 175.922 176.094 -0.030 0.000 1.070 116 V CA -0.969 61.309 62.300 -0.036 0.000 0.976 116 V CB 1.980 33.782 31.823 -0.036 0.000 1.038 116 V HN 0.352 nan 8.190 nan 0.000 0.446 117 V N 3.080 122.977 119.914 -0.030 0.000 2.394 117 V HA 0.375 4.495 4.120 -0.000 0.000 0.282 117 V C 0.183 176.263 176.094 -0.023 0.000 1.031 117 V CA -0.522 61.762 62.300 -0.027 0.000 0.881 117 V CB 1.458 33.264 31.823 -0.029 0.000 0.982 117 V HN 0.772 nan 8.190 nan 0.000 0.451 118 V N 7.780 127.682 119.914 -0.020 0.000 2.508 118 V HA 0.200 4.319 4.120 -0.000 0.000 0.281 118 V C -2.029 174.055 176.094 -0.017 0.000 1.041 118 V CA -1.545 60.745 62.300 -0.017 0.000 1.016 118 V CB 0.973 32.788 31.823 -0.013 0.000 0.984 118 V HN 0.765 nan 8.190 nan 0.000 0.478 119 P HA 0.099 nan 4.420 nan 0.000 0.262 119 P C -2.024 175.267 177.300 -0.015 0.000 1.182 119 P CA -0.865 62.225 63.100 -0.016 0.000 0.761 119 P CB 0.125 31.817 31.700 -0.014 0.000 0.795 120 P HA -0.184 nan 4.420 nan 0.000 0.217 120 P C 1.483 178.773 177.300 -0.016 0.000 1.148 120 P CA 1.827 64.917 63.100 -0.018 0.000 0.828 120 P CB -0.255 31.432 31.700 -0.021 0.000 0.783 121 G N -0.390 108.402 108.800 -0.015 0.000 2.559 121 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 121 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 121 G C 1.120 176.014 174.900 -0.010 0.000 1.126 121 G CA 0.716 45.808 45.100 -0.013 0.000 0.778 121 G HN 0.406 nan 8.290 nan 0.000 0.543 122 M N -1.967 117.627 119.600 -0.009 0.000 2.416 122 M HA 0.487 4.967 4.480 -0.000 0.000 0.337 122 M C 1.095 177.392 176.300 -0.004 0.000 1.074 122 M CA -0.005 55.292 55.300 -0.005 0.000 0.968 122 M CB 0.539 33.137 32.600 -0.003 0.000 1.472 122 M HN -0.052 nan 8.290 nan 0.000 0.539 123 E N 2.345 122.541 120.200 -0.007 0.000 2.110 123 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 123 E C 0.754 177.351 176.600 -0.004 0.000 0.988 123 E CA 1.727 58.123 56.400 -0.006 0.000 0.804 123 E CB -0.010 29.684 29.700 -0.011 0.000 0.745 123 E HN 0.774 nan 8.360 nan 0.000 0.458 124 D N 0.121 120.518 120.400 -0.005 0.000 2.319 124 D HA -0.053 4.587 4.640 -0.000 0.000 0.230 124 D C -0.152 176.148 176.300 -0.001 0.000 1.094 124 D CA 0.221 54.219 54.000 -0.004 0.000 0.856 124 D CB 0.042 40.838 40.800 -0.006 0.000 0.915 124 D HN -0.139 nan 8.370 nan 0.000 0.517 125 D N 0.199 120.601 120.400 0.002 0.000 2.453 125 D HA 0.396 5.036 4.640 -0.000 0.000 0.238 125 D C 0.834 177.142 176.300 0.014 0.000 1.088 125 D CA -0.483 53.520 54.000 0.006 0.000 0.854 125 D CB 1.729 42.533 40.800 0.006 0.000 1.076 125 D HN 0.011 nan 8.370 nan 0.000 0.533 126 A N 3.588 126.415 122.820 0.012 0.000 1.902 126 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 126 A C 1.772 179.381 177.584 0.042 0.000 1.181 126 A CA 1.760 53.808 52.037 0.019 0.000 0.623 126 A CB -0.205 18.795 19.000 0.000 0.000 0.818 126 A HN 0.599 nan 8.150 nan 0.000 0.443 127 D N -0.335 120.084 120.400 0.032 0.000 2.144 127 D HA -0.097 4.542 4.640 -0.000 0.000 0.200 127 D C 1.835 178.182 176.300 0.079 0.000 0.978 127 D CA 1.136 55.169 54.000 0.055 0.000 0.833 127 D CB -0.160 40.657 40.800 0.028 0.000 0.961 127 D HN 0.421 nan 8.370 nan 0.000 0.470 128 L N -0.284 120.966 121.223 0.046 0.000 2.109 128 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 128 L C 2.669 179.559 176.870 0.033 0.000 1.086 128 L CA 0.761 55.620 54.840 0.033 0.000 0.760 128 L CB -0.367 41.701 42.059 0.015 0.000 0.910 128 L HN 0.020 nan 8.230 nan 0.000 0.437 129 R N -0.833 119.691 120.500 0.040 0.000 2.096 129 R HA -0.218 4.121 4.340 -0.000 0.000 0.235 129 R C 2.292 178.623 176.300 0.052 0.000 1.127 129 R CA 1.526 57.647 56.100 0.035 0.000 0.968 129 R CB -0.531 29.790 30.300 0.035 0.000 0.861 129 R HN 0.345 nan 8.270 nan 0.000 0.440 130 H N 0.796 119.862 119.070 -0.007 0.000 2.353 130 H HA -0.023 4.532 4.556 -0.001 0.000 0.300 130 H C 1.852 177.176 175.328 -0.006 0.000 1.090 130 H CA 1.685 57.729 56.048 -0.006 0.000 1.327 130 H CB -0.076 29.682 29.762 -0.005 0.000 1.383 130 H HN 0.078 nan 8.280 nan 0.000 0.508 131 I N -0.463 120.091 120.570 -0.027 0.000 2.226 131 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 131 I C 2.287 178.347 176.117 -0.095 0.000 1.100 131 I CA 1.058 62.314 61.300 -0.073 0.000 1.374 131 I CB -0.190 37.807 38.000 -0.005 0.000 1.057 131 I HN 0.294 nan 8.210 nan 0.000 0.413 132 L N 0.539 121.725 121.223 -0.062 0.000 2.027 132 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 132 L C 2.702 179.528 176.870 -0.074 0.000 1.074 132 L CA 2.541 57.348 54.840 -0.054 0.000 0.745 132 L CB -0.919 41.121 42.059 -0.031 0.000 0.898 132 L HN 0.415 nan 8.230 nan 0.000 0.433 133 T N -4.067 110.433 114.554 -0.091 0.000 2.904 133 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 133 T C 1.732 176.355 174.700 -0.129 0.000 1.059 133 T CA 0.887 62.934 62.100 -0.089 0.000 1.137 133 T CB -0.475 68.360 68.868 -0.056 0.000 0.879 133 T HN 0.371 nan 8.240 nan 0.000 0.467 134 E N 1.884 121.948 120.200 -0.227 0.000 2.051 134 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 134 E C 2.688 179.219 176.600 -0.114 0.000 0.991 134 E CA 1.390 57.663 56.400 -0.210 0.000 0.799 134 E CB -0.699 28.815 29.700 -0.311 0.000 0.748 134 E HN 0.685 nan 8.360 nan 0.000 0.449 135 A N 1.661 124.421 122.820 -0.099 0.000 1.908 135 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 135 A C 2.447 180.003 177.584 -0.047 0.000 1.181 135 A CA 2.216 54.218 52.037 -0.060 0.000 0.627 135 A CB -0.616 18.354 19.000 -0.050 0.000 0.818 135 A HN 0.281 nan 8.150 nan 0.000 0.445 136 A N -0.036 122.752 122.820 -0.053 0.000 1.902 136 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 136 A C 1.787 179.348 177.584 -0.039 0.000 1.181 136 A CA 1.931 53.941 52.037 -0.046 0.000 0.623 136 A CB -0.635 18.335 19.000 -0.049 0.000 0.818 136 A HN 0.458 nan 8.150 nan 0.000 0.443 137 D N 0.145 120.520 120.400 -0.041 0.000 2.104 137 D HA -0.092 4.547 4.640 -0.000 0.000 0.194 137 D C 2.243 178.535 176.300 -0.014 0.000 0.994 137 D CA 1.635 55.618 54.000 -0.027 0.000 0.830 137 D CB -0.491 40.290 40.800 -0.032 0.000 0.959 137 D HN 0.421 nan 8.370 nan 0.000 0.452 138 A N 0.931 123.739 122.820 -0.019 0.000 1.908 138 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 138 A C 2.311 179.899 177.584 0.008 0.000 1.181 138 A CA 2.395 54.428 52.037 -0.007 0.000 0.627 138 A CB -0.748 18.243 19.000 -0.014 0.000 0.818 138 A HN 0.248 nan 8.150 nan 0.000 0.445 139 A N -0.349 122.473 122.820 0.003 0.000 1.898 139 A HA -0.144 4.175 4.320 -0.000 0.000 0.216 139 A C 2.258 179.871 177.584 0.049 0.000 1.181 139 A CA 1.451 53.499 52.037 0.018 0.000 0.620 139 A CB -0.455 18.543 19.000 -0.003 0.000 0.819 139 A HN 0.538 nan 8.150 nan 0.000 0.442 140 R N -0.574 119.940 120.500 0.023 0.000 2.092 140 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 140 R C 2.482 178.855 176.300 0.122 0.000 1.119 140 R CA 1.086 57.217 56.100 0.051 0.000 0.970 140 R CB -0.467 29.827 30.300 -0.009 0.000 0.864 140 R HN 0.519 nan 8.270 nan 0.000 0.440 141 A N 0.579 123.440 122.820 0.068 0.000 1.908 141 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 141 A C 2.176 179.797 177.584 0.061 0.000 1.181 141 A CA 2.033 54.104 52.037 0.057 0.000 0.627 141 A CB -0.825 18.192 19.000 0.028 0.000 0.818 141 A HN 0.268 nan 8.150 nan 0.000 0.445 142 T N -1.616 112.975 114.554 0.063 0.000 2.777 142 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 142 T C 1.761 176.505 174.700 0.074 0.000 1.040 142 T CA 1.556 63.687 62.100 0.051 0.000 1.141 142 T CB -0.471 68.423 68.868 0.045 0.000 0.868 142 T HN 0.580 nan 8.240 nan 0.000 0.444 143 Y N 2.292 122.585 120.300 -0.012 0.000 2.114 143 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 143 Y C 2.611 178.503 175.900 -0.012 0.000 1.165 143 Y CA 1.736 59.830 58.100 -0.011 0.000 1.148 143 Y CB -0.545 37.911 38.460 -0.007 0.000 0.972 143 Y HN 0.115 nan 8.280 nan 0.000 0.504 144 S N -0.070 115.661 115.700 0.052 0.000 2.368 144 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 144 S C 1.912 176.456 174.600 -0.093 0.000 1.029 144 S CA 1.266 59.434 58.200 -0.053 0.000 0.988 144 S CB -0.422 62.811 63.200 0.055 0.000 0.838 144 S HN 0.641 nan 8.310 nan 0.000 0.462 145 E N 1.165 121.335 120.200 -0.050 0.000 2.058 145 E HA -0.169 4.180 4.350 -0.000 0.000 0.194 145 E C 1.961 178.503 176.600 -0.096 0.000 0.997 145 E CA 1.110 57.475 56.400 -0.058 0.000 0.801 145 E CB -0.188 29.493 29.700 -0.031 0.000 0.746 145 E HN 0.421 nan 8.360 nan 0.000 0.450 146 L N 0.361 121.516 121.223 -0.113 0.000 2.056 146 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 146 L C 2.703 179.452 176.870 -0.202 0.000 1.078 146 L CA 0.440 55.196 54.840 -0.140 0.000 0.749 146 L CB -0.366 41.623 42.059 -0.117 0.000 0.901 146 L HN 0.274 nan 8.230 nan 0.000 0.433 147 L N 0.134 121.192 121.223 -0.276 0.000 2.046 147 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 147 L C 2.651 179.401 176.870 -0.199 0.000 1.077 147 L CA 2.023 56.688 54.840 -0.291 0.000 0.747 147 L CB -0.612 41.203 42.059 -0.408 0.000 0.896 147 L HN 0.160 nan 8.230 nan 0.000 0.432 148 A N -0.859 121.867 122.820 -0.158 0.000 1.873 148 A HA -0.233 4.087 4.320 -0.000 0.000 0.215 148 A C 2.346 179.846 177.584 -0.140 0.000 1.186 148 A CA 1.932 53.897 52.037 -0.119 0.000 0.616 148 A CB -0.499 18.450 19.000 -0.085 0.000 0.823 148 A HN 0.453 nan 8.150 nan 0.000 0.442 149 K N -0.544 119.765 120.400 -0.151 0.000 2.097 149 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 149 K C 1.809 178.246 176.600 -0.272 0.000 1.049 149 K CA 1.289 57.475 56.287 -0.169 0.000 0.933 149 K CB -0.313 32.104 32.500 -0.138 0.000 0.717 149 K HN 0.452 nan 8.250 nan 0.000 0.442 150 L N 0.772 121.787 121.223 -0.347 0.000 2.109 150 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 150 L C 2.203 178.645 176.870 -0.714 0.000 1.086 150 L CA 1.141 55.583 54.840 -0.663 0.000 0.760 150 L CB -0.235 41.512 42.059 -0.519 0.000 0.910 150 L HN 0.198 nan 8.230 nan 0.000 0.437 151 E N 0.139 120.146 120.200 -0.321 0.000 2.085 151 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 151 E C 2.267 178.788 176.600 -0.132 0.000 0.994 151 E CA 1.308 57.619 56.400 -0.148 0.000 0.801 151 E CB -0.142 29.514 29.700 -0.074 0.000 0.743 151 E HN 0.526 nan 8.360 nan 0.000 0.453 152 A N 1.589 124.313 122.820 -0.160 0.000 1.873 152 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 152 A C 2.057 179.572 177.584 -0.115 0.000 1.186 152 A CA 1.366 53.339 52.037 -0.106 0.000 0.616 152 A CB -0.344 18.598 19.000 -0.097 0.000 0.823 152 A HN 0.039 nan 8.150 nan 0.000 0.442 153 K N -1.216 119.043 120.400 -0.235 0.000 2.103 153 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 153 K C 0.324 176.917 176.600 -0.012 0.000 1.048 153 K CA 1.360 57.523 56.287 -0.208 0.000 0.930 153 K CB -0.225 32.039 32.500 -0.393 0.000 0.716 153 K HN 0.427 nan 8.250 nan 0.000 0.444 154 F N 0.331 120.271 119.950 -0.017 0.000 2.663 154 F HA 0.275 4.802 4.527 0.000 0.000 0.299 154 F C 1.598 177.392 175.800 -0.010 0.000 1.143 154 F CA -0.550 57.442 58.000 -0.013 0.000 1.387 154 F CB -0.764 38.227 39.000 -0.015 0.000 1.019 154 F HN -0.003 nan 8.300 nan 0.000 0.523 155 A N 0.796 123.690 122.820 0.124 0.000 1.940 155 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 155 A C 2.239 179.864 177.584 0.069 0.000 1.176 155 A CA 1.996 54.076 52.037 0.071 0.000 0.631 155 A CB -0.695 18.325 19.000 0.032 0.000 0.814 155 A HN 0.457 nan 8.150 nan 0.000 0.446 156 D N -0.444 120.001 120.400 0.075 0.000 2.309 156 D HA -0.162 4.478 4.640 -0.000 0.000 0.212 156 D C 0.909 177.236 176.300 0.044 0.000 0.968 156 D CA 0.962 54.993 54.000 0.052 0.000 0.882 156 D CB -0.399 40.430 40.800 0.049 0.000 0.918 156 D HN 0.436 nan 8.370 nan 0.000 0.503 157 Q N 1.455 121.291 119.800 0.060 0.000 2.324 157 Q HA 0.153 4.493 4.340 -0.000 0.000 0.257 157 Q C -1.972 174.048 176.000 0.034 0.000 1.080 157 Q CA -1.491 54.333 55.803 0.034 0.000 0.907 157 Q CB 1.589 30.346 28.738 0.031 0.000 1.274 157 Q HN -0.054 nan 8.270 nan 0.000 0.434 158 P HA -0.109 nan 4.420 nan 0.000 0.217 158 P C -0.244 177.068 177.300 0.021 0.000 1.151 158 P CA 0.757 63.869 63.100 0.020 0.000 0.828 158 P CB 0.151 31.858 31.700 0.013 0.000 0.788 159 N N 0.216 118.927 118.700 0.018 0.000 2.416 159 N HA 0.088 4.828 4.740 -0.000 0.000 0.265 159 N C 1.128 176.655 175.510 0.030 0.000 1.195 159 N CA 0.222 53.284 53.050 0.020 0.000 0.943 159 N CB 0.918 39.415 38.487 0.015 0.000 1.115 159 N HN -0.110 nan 8.380 nan 0.000 0.481 160 A N 5.383 128.222 122.820 0.032 0.000 1.902 160 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 160 A C 2.202 179.813 177.584 0.046 0.000 1.181 160 A CA 1.030 53.090 52.037 0.039 0.000 0.623 160 A CB -0.384 18.636 19.000 0.032 0.000 0.818 160 A HN 0.807 nan 8.150 nan 0.000 0.443 161 I N -0.250 120.347 120.570 0.044 0.000 2.179 161 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 161 I C 2.378 178.533 176.117 0.064 0.000 1.088 161 I CA 1.111 62.445 61.300 0.056 0.000 1.357 161 I CB -0.251 37.780 38.000 0.051 0.000 1.051 161 I HN 0.302 nan 8.210 nan 0.000 0.409 162 L N 0.064 121.317 121.223 0.049 0.000 2.093 162 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 162 L C 2.746 179.635 176.870 0.032 0.000 1.085 162 L CA 1.243 56.104 54.840 0.034 0.000 0.755 162 L CB -0.693 41.371 42.059 0.009 0.000 0.904 162 L HN 0.279 nan 8.230 nan 0.000 0.435 163 R N 0.505 121.037 120.500 0.053 0.000 2.091 163 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 163 R C 2.428 178.819 176.300 0.153 0.000 1.136 163 R CA 1.557 57.722 56.100 0.109 0.000 0.959 163 R CB -0.055 30.310 30.300 0.108 0.000 0.856 163 R HN 0.288 nan 8.270 nan 0.000 0.437 164 R N -0.012 120.548 120.500 0.100 0.000 2.115 164 R HA -0.063 4.276 4.340 -0.000 0.000 0.226 164 R C 2.363 178.713 176.300 0.084 0.000 1.100 164 R CA 1.049 57.201 56.100 0.087 0.000 0.980 164 R CB -0.118 30.223 30.300 0.068 0.000 0.875 164 R HN 0.177 nan 8.270 nan 0.000 0.445 165 K N 1.171 121.616 120.400 0.074 0.000 2.025 165 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 165 K C 1.917 178.530 176.600 0.022 0.000 1.049 165 K CA 1.424 57.734 56.287 0.038 0.000 0.933 165 K CB 0.118 32.642 32.500 0.040 0.000 0.714 165 K HN 0.195 nan 8.250 nan 0.000 0.438 166 Q N -0.188 119.631 119.800 0.030 0.000 2.135 166 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 166 Q C 2.067 178.224 176.000 0.262 0.000 0.981 166 Q CA 1.586 57.393 55.803 0.006 0.000 0.856 166 Q CB -0.145 28.432 28.738 -0.268 0.000 0.902 166 Q HN 0.385 nan 8.270 nan 0.000 0.425 167 A N 1.129 124.155 122.820 0.343 0.000 1.873 167 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 167 A C 2.033 179.657 177.584 0.066 0.000 1.186 167 A CA 1.449 53.626 52.037 0.233 0.000 0.616 167 A CB -0.449 18.593 19.000 0.071 0.000 0.823 167 A HN 0.206 nan 8.150 nan 0.000 0.442 168 R N 0.043 120.568 120.500 0.041 0.000 2.075 168 R HA -0.179 4.161 4.340 -0.000 0.000 0.232 168 R C 2.526 178.855 176.300 0.049 0.000 1.126 168 R CA 1.653 57.764 56.100 0.018 0.000 0.963 168 R CB -0.299 30.032 30.300 0.053 0.000 0.858 168 R HN 0.847 nan 8.270 nan 0.000 0.435 169 Q N -0.848 118.967 119.800 0.025 0.000 2.224 169 Q HA -0.049 4.290 4.340 -0.000 0.000 0.203 169 Q C 1.739 177.762 176.000 0.038 0.000 0.970 169 Q CA 1.362 57.169 55.803 0.007 0.000 0.865 169 Q CB -0.105 28.607 28.738 -0.043 0.000 0.922 169 Q HN 0.297 nan 8.270 nan 0.000 0.445 170 A N 1.524 124.382 122.820 0.063 0.000 1.898 170 A HA 0.175 4.494 4.320 -0.000 0.000 0.214 170 A C 2.389 179.998 177.584 0.042 0.000 1.183 170 A CA 1.203 53.279 52.037 0.065 0.000 0.622 170 A CB -0.749 18.319 19.000 0.113 0.000 0.824 170 A HN 0.509 nan 8.150 nan 0.000 0.444 171 A N 0.815 123.637 122.820 0.003 0.000 2.015 171 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 171 A C 2.031 179.726 177.584 0.185 0.000 1.163 171 A CA 1.638 53.646 52.037 -0.047 0.000 0.646 171 A CB -0.419 18.343 19.000 -0.397 0.000 0.806 171 A HN 0.616 nan 8.150 nan 0.000 0.448 172 R N 0.276 120.935 120.500 0.266 0.000 2.293 172 R HA 0.196 4.536 4.340 -0.000 0.000 0.219 172 R C 1.624 178.007 176.300 0.138 0.000 1.091 172 R CA 1.361 57.630 56.100 0.282 0.000 1.004 172 R CB -1.310 29.102 30.300 0.185 0.000 0.865 172 R HN 0.257 nan 8.270 nan 0.000 0.469 173 A N 1.326 124.207 122.820 0.102 0.000 1.997 173 A HA -0.174 4.146 4.320 -0.000 0.000 0.221 173 A C 2.181 179.801 177.584 0.060 0.000 1.172 173 A CA 2.055 54.130 52.037 0.063 0.000 0.645 173 A CB -0.730 18.299 19.000 0.048 0.000 0.813 173 A HN 0.403 nan 8.150 nan 0.000 0.454 174 V N -2.753 117.213 119.914 0.086 0.000 3.623 174 V HA 0.315 4.435 4.120 -0.000 0.000 0.271 174 V C 0.759 176.881 176.094 0.046 0.000 1.248 174 V CA -0.116 62.224 62.300 0.066 0.000 1.156 174 V CB -0.982 30.888 31.823 0.078 0.000 0.870 174 V HN 0.337 nan 8.190 nan 0.000 0.453 175 L N 3.470 124.715 121.223 0.036 0.000 2.410 175 L HA 0.353 4.693 4.340 -0.000 0.000 0.273 175 L C -1.583 175.275 176.870 -0.021 0.000 1.152 175 L CA -1.350 53.474 54.840 -0.028 0.000 0.855 175 L CB 0.654 42.663 42.059 -0.084 0.000 1.129 175 L HN 0.201 nan 8.230 nan 0.000 0.463 176 P HA 0.156 nan 4.420 nan 0.000 0.276 176 P C -0.099 177.188 177.300 -0.021 0.000 1.261 176 P CA -0.592 62.495 63.100 -0.022 0.000 0.800 176 P CB 0.829 32.513 31.700 -0.027 0.000 1.066 177 N N 0.589 119.281 118.700 -0.014 0.000 2.137 177 N HA -0.172 4.567 4.740 -0.000 0.000 0.190 177 N C 1.706 177.207 175.510 -0.015 0.000 1.017 177 N CA 1.839 54.883 53.050 -0.009 0.000 0.859 177 N CB -0.955 37.526 38.487 -0.010 0.000 1.002 177 N HN 0.523 nan 8.380 nan 0.000 0.428 178 A N 0.152 122.959 122.820 -0.022 0.000 2.172 178 A HA -0.008 4.311 4.320 -0.000 0.000 0.216 178 A C 0.876 178.441 177.584 -0.033 0.000 1.154 178 A CA 0.486 52.507 52.037 -0.026 0.000 0.701 178 A CB -0.644 18.340 19.000 -0.028 0.000 0.789 178 A HN 0.185 nan 8.150 nan 0.000 0.465 179 T N 1.751 116.281 114.554 -0.039 0.000 2.905 179 T HA 0.060 4.410 4.350 -0.000 0.000 0.299 179 T C 0.225 174.899 174.700 -0.043 0.000 1.024 179 T CA 0.070 62.139 62.100 -0.051 0.000 1.151 179 T CB 0.314 69.142 68.868 -0.066 0.000 0.987 179 T HN 0.540 nan 8.240 nan 0.000 0.535 180 E N 1.490 121.664 120.200 -0.044 0.000 2.413 180 E HA 0.146 4.496 4.350 -0.000 0.000 0.263 180 E C 0.108 176.686 176.600 -0.037 0.000 1.015 180 E CA 0.150 56.526 56.400 -0.040 0.000 0.916 180 E CB 0.633 30.309 29.700 -0.039 0.000 0.947 180 E HN 0.607 nan 8.360 nan 0.000 0.440 181 T N 3.049 117.581 114.554 -0.036 0.000 2.864 181 T HA 0.630 4.980 4.350 -0.000 0.000 0.289 181 T C -1.233 173.442 174.700 -0.041 0.000 1.082 181 T CA -0.671 61.413 62.100 -0.027 0.000 1.009 181 T CB 0.939 69.793 68.868 -0.023 0.000 1.234 181 T HN 0.490 nan 8.240 nan 0.000 0.526 182 R N 1.063 121.552 120.500 -0.019 0.000 2.604 182 R HA 0.750 5.090 4.340 -0.000 0.000 0.281 182 R C -1.462 174.863 176.300 0.041 0.000 1.020 182 R CA -0.754 55.314 56.100 -0.053 0.000 0.899 182 R CB 2.196 32.484 30.300 -0.020 0.000 1.205 182 R HN 0.632 nan 8.270 nan 0.000 0.450 183 I N 1.587 122.175 120.570 0.030 0.000 2.722 183 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 183 I C -1.361 174.917 176.117 0.269 0.000 1.267 183 I CA -0.980 60.411 61.300 0.153 0.000 1.036 183 I CB 2.330 40.385 38.000 0.091 0.000 1.281 183 I HN 0.321 nan 8.210 nan 0.000 0.423 184 V N 7.381 127.485 119.914 0.316 0.000 2.406 184 V HA 0.429 4.549 4.120 -0.000 0.000 0.272 184 V C -0.335 175.920 176.094 0.268 0.000 1.043 184 V CA -0.416 62.071 62.300 0.310 0.000 0.915 184 V CB 1.330 33.287 31.823 0.224 0.000 0.988 184 V HN 0.422 nan 8.190 nan 0.000 0.466 185 V N 4.157 124.244 119.914 0.288 0.000 2.487 185 V HA 0.540 4.659 4.120 -0.000 0.000 0.298 185 V C 0.011 176.289 176.094 0.307 0.000 1.028 185 V CA -0.315 62.126 62.300 0.235 0.000 0.860 185 V CB 2.121 34.084 31.823 0.232 0.000 0.991 185 V HN 0.913 nan 8.190 nan 0.000 0.427 186 T N 3.340 117.992 114.554 0.164 0.000 2.824 186 T HA 0.799 5.149 4.350 -0.000 0.000 0.282 186 T C 0.113 174.893 174.700 0.132 0.000 0.993 186 T CA -0.493 61.732 62.100 0.208 0.000 0.967 186 T CB 1.767 70.687 68.868 0.087 0.000 0.960 186 T HN 1.050 nan 8.240 nan 0.000 0.441 187 G N 2.234 111.156 108.800 0.203 0.000 2.696 187 G HA2 0.562 4.522 3.960 -0.000 0.000 0.295 187 G HA3 0.562 4.522 3.960 -0.000 0.000 0.295 187 G C -0.837 174.101 174.900 0.064 0.000 1.398 187 G CA -1.057 43.868 45.100 -0.292 0.000 0.920 187 G HN 0.744 nan 8.290 nan 0.000 0.492 188 N N -0.691 117.949 118.700 -0.100 0.000 2.408 188 N HA 0.188 4.928 4.740 -0.000 0.000 0.260 188 N C 0.714 176.441 175.510 0.362 0.000 1.242 188 N CA -0.558 52.539 53.050 0.078 0.000 0.959 188 N CB 0.644 39.086 38.487 -0.076 0.000 1.201 188 N HN 0.368 nan 8.380 nan 0.000 0.511 189 Y N -0.901 119.577 120.300 0.296 0.000 2.207 189 Y HA -0.064 4.485 4.550 -0.000 0.000 0.287 189 Y C 2.517 178.587 175.900 0.283 0.000 1.156 189 Y CA 1.081 59.426 58.100 0.407 0.000 1.182 189 Y CB -0.670 37.938 38.460 0.247 0.000 0.979 189 Y HN 0.658 nan 8.280 nan 0.000 0.521 190 R N 0.234 120.897 120.500 0.272 0.000 2.075 190 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 190 R C 2.401 178.760 176.300 0.098 0.000 1.126 190 R CA 1.180 57.356 56.100 0.128 0.000 0.963 190 R CB -0.318 29.999 30.300 0.028 0.000 0.858 190 R HN 0.229 nan 8.270 nan 0.000 0.435 191 A N 0.285 123.076 122.820 -0.047 0.000 1.908 191 A HA -0.192 4.127 4.320 -0.000 0.000 0.218 191 A C 1.902 179.512 177.584 0.043 0.000 1.181 191 A CA 1.411 53.293 52.037 -0.258 0.000 0.627 191 A CB -1.061 17.386 19.000 -0.921 0.000 0.818 191 A HN 0.600 nan 8.150 nan 0.000 0.445 192 W N -0.386 121.107 121.300 0.321 0.000 2.358 192 W HA -0.101 4.559 4.660 -0.000 0.000 0.303 192 W C 2.673 179.492 176.519 0.501 0.000 1.208 192 W CA 1.279 58.961 57.345 0.560 0.000 1.274 192 W CB -0.151 29.636 29.460 0.546 0.000 1.138 192 W HN 0.243 nan 8.180 nan 0.000 0.515 193 R N -0.806 120.100 120.500 0.676 0.000 2.083 193 R HA -0.238 4.102 4.340 -0.000 0.000 0.237 193 R C 1.939 178.464 176.300 0.376 0.000 1.137 193 R CA 2.027 58.422 56.100 0.491 0.000 0.951 193 R CB -0.965 29.526 30.300 0.319 0.000 0.851 193 R HN 0.279 nan 8.270 nan 0.000 0.434 194 H N 0.004 119.219 119.070 0.243 0.000 2.353 194 H HA -0.168 4.387 4.556 -0.000 0.000 0.300 194 H C 1.775 177.241 175.328 0.231 0.000 1.090 194 H CA 1.890 58.057 56.048 0.200 0.000 1.327 194 H CB -0.292 29.566 29.762 0.160 0.000 1.383 194 H HN 0.170 nan 8.280 nan 0.000 0.508 195 F N 0.672 120.666 119.950 0.072 0.000 2.065 195 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 195 F C 2.192 177.919 175.800 -0.121 0.000 1.112 195 F CA 1.893 59.794 58.000 -0.166 0.000 1.212 195 F CB -0.707 38.257 39.000 -0.060 0.000 0.975 195 F HN 0.233 nan 8.300 nan 0.000 0.476 196 I N 0.248 120.714 120.570 -0.173 0.000 2.179 196 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 196 I C 2.730 178.664 176.117 -0.305 0.000 1.088 196 I CA 1.280 62.341 61.300 -0.399 0.000 1.357 196 I CB -1.014 36.691 38.000 -0.493 0.000 1.051 196 I HN 0.265 nan 8.210 nan 0.000 0.409 197 A N 0.679 123.451 122.820 -0.079 0.000 1.892 197 A HA -0.240 4.079 4.320 -0.000 0.000 0.218 197 A C 2.349 179.914 177.584 -0.032 0.000 1.188 197 A CA 1.799 53.912 52.037 0.126 0.000 0.631 197 A CB -0.457 18.674 19.000 0.217 0.000 0.822 197 A HN 0.324 nan 8.150 nan 0.000 0.447 198 M N -1.613 117.886 119.600 -0.167 0.000 2.236 198 M HA 0.020 4.500 4.480 -0.000 0.000 0.266 198 M C 1.919 178.144 176.300 -0.125 0.000 1.070 198 M CA 1.110 56.334 55.300 -0.127 0.000 1.137 198 M CB -0.791 31.743 32.600 -0.110 0.000 1.378 198 M HN 0.269 nan 8.290 nan 0.000 0.426 199 R N -0.250 120.068 120.500 -0.304 0.000 2.254 199 R HA 0.293 4.633 4.340 -0.000 0.000 0.193 199 R C 1.042 177.186 176.300 -0.260 0.000 0.929 199 R CA 0.482 56.386 56.100 -0.325 0.000 1.038 199 R CB -0.389 29.513 30.300 -0.664 0.000 1.009 199 R HN 0.214 nan 8.270 nan 0.000 0.512 200 A N 1.872 124.537 122.820 -0.259 0.000 3.019 200 A HA 0.197 4.517 4.320 -0.000 0.000 0.262 200 A C 0.310 177.850 177.584 -0.073 0.000 1.509 200 A CA -0.054 51.884 52.037 -0.164 0.000 1.159 200 A CB -0.421 18.471 19.000 -0.180 0.000 1.042 200 A HN 0.161 nan 8.150 nan 0.000 0.641 201 S N -1.028 114.640 115.700 -0.054 0.000 2.599 201 S HA 0.370 4.840 4.470 -0.000 0.000 0.294 201 S C 0.779 175.347 174.600 -0.054 0.000 1.094 201 S CA 0.125 58.317 58.200 -0.014 0.000 0.931 201 S CB 1.318 64.557 63.200 0.065 0.000 1.093 201 S HN 0.553 nan 8.310 nan 0.000 0.488 202 E N 0.698 120.822 120.200 -0.126 0.000 2.265 202 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 202 E C 0.860 177.319 176.600 -0.235 0.000 0.996 202 E CA 1.300 57.581 56.400 -0.199 0.000 0.832 202 E CB -0.476 29.072 29.700 -0.253 0.000 0.756 202 E HN 0.805 nan 8.360 nan 0.000 0.491 203 H N 0.683 119.744 119.070 -0.015 0.000 2.502 203 H HA 0.228 4.784 4.556 -0.000 0.000 0.283 203 H C 0.795 176.113 175.328 -0.017 0.000 1.015 203 H CA 0.743 56.783 56.048 -0.012 0.000 1.298 203 H CB -0.008 29.750 29.762 -0.007 0.000 1.411 203 H HN 0.276 nan 8.280 nan 0.000 0.556 204 A N 1.542 124.401 122.820 0.066 0.000 2.322 204 A HA 0.109 4.429 4.320 -0.000 0.000 0.269 204 A C -0.116 177.470 177.584 0.002 0.000 1.094 204 A CA -0.488 51.565 52.037 0.027 0.000 0.807 204 A CB 0.226 19.219 19.000 -0.010 0.000 1.047 204 A HN 0.317 nan 8.150 nan 0.000 0.487 205 D N 0.562 120.965 120.400 0.005 0.000 2.506 205 D HA 0.112 4.752 4.640 -0.000 0.000 0.234 205 D C 1.397 177.687 176.300 -0.016 0.000 1.143 205 D CA 0.677 54.674 54.000 -0.004 0.000 0.871 205 D CB 0.750 41.551 40.800 0.000 0.000 1.190 205 D HN 0.490 nan 8.370 nan 0.000 0.459 206 V N 1.055 120.957 119.914 -0.020 0.000 2.626 206 V HA -0.139 3.981 4.120 -0.000 0.000 0.252 206 V C 1.905 177.983 176.094 -0.027 0.000 1.067 206 V CA 1.786 64.070 62.300 -0.027 0.000 1.081 206 V CB -0.866 30.941 31.823 -0.026 0.000 0.686 206 V HN 0.745 nan 8.190 nan 0.000 0.468 207 E N 0.482 120.671 120.200 -0.019 0.000 2.031 207 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 207 E C 2.148 178.741 176.600 -0.012 0.000 0.994 207 E CA 1.932 58.323 56.400 -0.016 0.000 0.800 207 E CB -0.181 29.512 29.700 -0.011 0.000 0.752 207 E HN 0.679 nan 8.360 nan 0.000 0.447 208 I N 0.615 121.185 120.570 -0.000 0.000 2.546 208 I HA -0.195 3.975 4.170 -0.000 0.000 0.255 208 I C 2.622 178.715 176.117 -0.039 0.000 1.163 208 I CA 0.634 61.944 61.300 0.017 0.000 1.457 208 I CB -0.051 37.982 38.000 0.054 0.000 1.092 208 I HN 0.064 nan 8.210 nan 0.000 0.434 209 R N 0.780 121.245 120.500 -0.058 0.000 2.081 209 R HA -0.233 4.107 4.340 -0.000 0.000 0.235 209 R C 2.530 178.779 176.300 -0.085 0.000 1.131 209 R CA 1.722 57.767 56.100 -0.090 0.000 0.960 209 R CB -0.305 29.954 30.300 -0.069 0.000 0.856 209 R HN 0.308 nan 8.270 nan 0.000 0.436 210 R N 0.409 120.873 120.500 -0.060 0.000 2.081 210 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 210 R C 2.343 178.603 176.300 -0.067 0.000 1.131 210 R CA 1.546 57.610 56.100 -0.060 0.000 0.960 210 R CB -0.380 29.892 30.300 -0.047 0.000 0.856 210 R HN 0.261 nan 8.270 nan 0.000 0.436 211 L N 0.794 121.990 121.223 -0.044 0.000 2.017 211 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 211 L C 2.291 179.152 176.870 -0.015 0.000 1.073 211 L CA 2.220 57.045 54.840 -0.026 0.000 0.745 211 L CB -0.792 41.295 42.059 0.047 0.000 0.894 211 L HN 0.253 nan 8.230 nan 0.000 0.432 212 A N -0.093 122.706 122.820 -0.034 0.000 1.883 212 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 212 A C 2.206 179.701 177.584 -0.148 0.000 1.186 212 A CA 2.099 54.060 52.037 -0.126 0.000 0.624 212 A CB -0.843 17.896 19.000 -0.436 0.000 0.822 212 A HN 0.476 nan 8.150 nan 0.000 0.444 213 I N -0.263 120.220 120.570 -0.145 0.000 2.226 213 I HA -0.188 3.981 4.170 -0.000 0.000 0.245 213 I C 2.469 178.495 176.117 -0.151 0.000 1.100 213 I CA 1.992 63.210 61.300 -0.137 0.000 1.374 213 I CB -1.202 36.739 38.000 -0.099 0.000 1.057 213 I HN 0.453 nan 8.210 nan 0.000 0.413 214 E N 0.896 121.001 120.200 -0.158 0.000 2.072 214 E HA -0.167 4.182 4.350 -0.000 0.000 0.191 214 E C 2.385 178.804 176.600 -0.301 0.000 0.985 214 E CA 1.561 57.845 56.400 -0.193 0.000 0.801 214 E CB -0.280 29.311 29.700 -0.181 0.000 0.750 214 E HN 0.441 nan 8.360 nan 0.000 0.452 215 C N 0.202 119.276 119.300 -0.376 0.000 2.429 215 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 215 C C 2.620 177.346 174.990 -0.440 0.000 1.262 215 C CA 0.733 59.387 59.018 -0.606 0.000 1.733 215 C CB -1.229 26.197 27.740 -0.525 0.000 2.010 215 C HN 0.555 nan 8.230 nan 0.000 0.483 216 L N 1.650 122.676 121.223 -0.329 0.000 2.013 216 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 216 L C 2.643 179.342 176.870 -0.285 0.000 1.073 216 L CA 1.908 56.536 54.840 -0.352 0.000 0.753 216 L CB -0.704 41.195 42.059 -0.266 0.000 0.890 216 L HN 0.261 nan 8.230 nan 0.000 0.432 217 R N -0.882 119.498 120.500 -0.199 0.000 2.081 217 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 217 R C 2.285 178.509 176.300 -0.126 0.000 1.131 217 R CA 1.947 57.969 56.100 -0.129 0.000 0.960 217 R CB -0.443 29.798 30.300 -0.098 0.000 0.856 217 R HN 0.610 nan 8.270 nan 0.000 0.436 218 Q N 0.392 120.105 119.800 -0.145 0.000 2.119 218 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 218 Q C 2.275 178.217 176.000 -0.098 0.000 0.972 218 Q CA 1.067 56.835 55.803 -0.057 0.000 0.847 218 Q CB -0.033 28.741 28.738 0.059 0.000 0.903 218 Q HN 0.339 nan 8.270 nan 0.000 0.433 219 L N 0.237 121.301 121.223 -0.265 0.000 2.056 219 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 219 L C 2.522 179.172 176.870 -0.367 0.000 1.078 219 L CA 0.948 55.484 54.840 -0.507 0.000 0.749 219 L CB -0.590 40.761 42.059 -1.181 0.000 0.901 219 L HN 0.169 nan 8.230 nan 0.000 0.433 220 A N 0.083 122.741 122.820 -0.269 0.000 1.978 220 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 220 A C 2.501 180.093 177.584 0.014 0.000 1.170 220 A CA 1.818 53.844 52.037 -0.017 0.000 0.636 220 A CB -0.655 18.353 19.000 0.012 0.000 0.810 220 A HN 0.418 nan 8.150 nan 0.000 0.448 221 A N -0.883 121.924 122.820 -0.021 0.000 1.929 221 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 221 A C 2.195 179.791 177.584 0.021 0.000 1.176 221 A CA 1.562 53.602 52.037 0.006 0.000 0.628 221 A CB -0.625 18.375 19.000 -0.001 0.000 0.816 221 A HN 0.340 nan 8.150 nan 0.000 0.444 222 V N -1.133 118.784 119.914 0.005 0.000 2.323 222 V HA 0.128 4.248 4.120 -0.000 0.000 0.244 222 V C 1.393 177.536 176.094 0.080 0.000 1.041 222 V CA 1.629 63.952 62.300 0.039 0.000 1.025 222 V CB -0.401 31.435 31.823 0.021 0.000 0.656 222 V HN 0.618 nan 8.190 nan 0.000 0.451 223 A N -0.706 122.158 122.820 0.074 0.000 2.984 223 A HA 0.613 4.933 4.320 -0.000 0.000 0.320 223 A C -2.062 175.611 177.584 0.148 0.000 1.142 223 A CA -0.790 51.304 52.037 0.095 0.000 0.772 223 A CB 0.733 19.699 19.000 -0.057 0.000 1.195 223 A HN 0.251 nan 8.150 nan 0.000 0.459 224 P HA -0.113 nan 4.420 nan 0.000 0.217 224 P C 1.704 179.077 177.300 0.122 0.000 1.150 224 P CA 1.881 65.059 63.100 0.129 0.000 0.832 224 P CB 0.340 32.094 31.700 0.091 0.000 0.787 225 A N -0.659 122.216 122.820 0.091 0.000 2.067 225 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 225 A C 2.152 179.747 177.584 0.019 0.000 1.158 225 A CA 1.282 53.359 52.037 0.068 0.000 0.661 225 A CB -1.490 17.558 19.000 0.080 0.000 0.801 225 A HN 0.058 nan 8.150 nan 0.000 0.452 226 V N -2.080 117.805 119.914 -0.048 0.000 2.719 226 V HA -0.061 4.059 4.120 -0.000 0.000 0.252 226 V C 1.410 177.188 176.094 -0.527 0.000 1.065 226 V CA 1.311 63.429 62.300 -0.304 0.000 1.086 226 V CB -0.745 30.761 31.823 -0.529 0.000 0.700 226 V HN 0.588 nan 8.190 nan 0.000 0.467 227 F N -0.613 119.391 119.950 0.090 0.000 2.688 227 F HA 0.504 5.031 4.527 -0.000 0.000 0.310 227 F C 1.942 177.872 175.800 0.217 0.000 1.098 227 F CA 0.445 58.573 58.000 0.213 0.000 1.228 227 F CB -0.128 38.937 39.000 0.109 0.000 1.042 227 F HN 0.008 nan 8.300 nan 0.000 0.557 228 A N 0.441 123.383 122.820 0.202 0.000 2.067 228 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 228 A C 1.956 179.593 177.584 0.088 0.000 1.158 228 A CA 1.782 53.902 52.037 0.138 0.000 0.661 228 A CB -0.569 18.482 19.000 0.086 0.000 0.801 228 A HN 0.420 nan 8.150 nan 0.000 0.452 229 D N -1.066 119.347 120.400 0.023 0.000 2.347 229 D HA -0.028 4.612 4.640 -0.000 0.000 0.215 229 D C 0.001 176.193 176.300 -0.180 0.000 0.976 229 D CA 0.024 53.961 54.000 -0.106 0.000 0.884 229 D CB -0.398 40.280 40.800 -0.204 0.000 0.915 229 D HN 0.388 nan 8.370 nan 0.000 0.526 230 F N 1.850 121.846 119.950 0.076 0.000 2.420 230 F HA 0.238 4.765 4.527 -0.000 0.000 0.352 230 F C 0.983 176.815 175.800 0.053 0.000 1.108 230 F CA -0.344 57.699 58.000 0.072 0.000 1.162 230 F CB 0.900 39.965 39.000 0.110 0.000 1.118 230 F HN -0.272 nan 8.300 nan 0.000 0.510 231 E N 3.354 123.669 120.200 0.192 0.000 2.176 231 E HA 0.342 4.692 4.350 -0.000 0.000 0.267 231 E C -0.985 175.677 176.600 0.104 0.000 0.893 231 E CA -0.773 55.696 56.400 0.115 0.000 0.761 231 E CB 2.600 32.339 29.700 0.064 0.000 1.133 231 E HN 0.226 nan 8.360 nan 0.000 0.409 232 V N 2.928 122.886 119.914 0.074 0.000 2.530 232 V HA 0.245 4.364 4.120 -0.000 0.000 0.282 232 V C 0.575 176.685 176.094 0.027 0.000 1.048 232 V CA 0.005 62.331 62.300 0.043 0.000 0.997 232 V CB 0.994 32.828 31.823 0.019 0.000 0.987 232 V HN 0.832 nan 8.190 nan 0.000 0.477 233 T N 0.710 115.275 114.554 0.018 0.000 2.906 233 T HA 0.568 4.918 4.350 -0.000 0.000 0.295 233 T C -0.446 174.252 174.700 -0.003 0.000 1.061 233 T CA -0.700 61.404 62.100 0.008 0.000 1.000 233 T CB 1.899 70.773 68.868 0.009 0.000 1.103 233 T HN 0.480 nan 8.240 nan 0.000 0.486 234 T N 3.003 117.553 114.554 -0.006 0.000 2.767 234 T HA 0.556 4.906 4.350 -0.000 0.000 0.284 234 T C 0.279 174.971 174.700 -0.014 0.000 0.973 234 T CA -0.662 61.431 62.100 -0.012 0.000 0.996 234 T CB 0.484 69.346 68.868 -0.011 0.000 0.927 234 T HN 0.509 nan 8.240 nan 0.000 0.456 235 L N 1.697 122.909 121.223 -0.019 0.000 2.469 235 L HA 0.472 4.812 4.340 -0.000 0.000 0.253 235 L C 2.126 178.985 176.870 -0.019 0.000 1.143 235 L CA -0.970 53.857 54.840 -0.022 0.000 0.804 235 L CB 0.080 42.120 42.059 -0.030 0.000 1.214 235 L HN 0.744 nan 8.230 nan 0.000 0.476 236 A N 0.818 123.627 122.820 -0.019 0.000 1.958 236 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 236 A C 1.562 179.136 177.584 -0.016 0.000 1.178 236 A CA 2.156 54.184 52.037 -0.016 0.000 0.642 236 A CB -0.790 18.201 19.000 -0.016 0.000 0.816 236 A HN 0.947 nan 8.150 nan 0.000 0.453 237 D N -2.318 118.071 120.400 -0.019 0.000 2.349 237 D HA 0.279 4.919 4.640 -0.000 0.000 0.224 237 D C 1.171 177.460 176.300 -0.018 0.000 1.029 237 D CA 0.983 54.972 54.000 -0.018 0.000 0.879 237 D CB -0.652 40.136 40.800 -0.021 0.000 0.906 237 D HN 0.894 nan 8.370 nan 0.000 0.528 238 G N 0.182 108.971 108.800 -0.018 0.000 2.176 238 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.253 238 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.253 238 G C 0.525 175.412 174.900 -0.021 0.000 0.979 238 G CA 0.605 45.695 45.100 -0.018 0.000 0.641 238 G HN 0.810 nan 8.290 nan 0.000 0.530 239 T N -1.168 113.371 114.554 -0.025 0.000 2.882 239 T HA 0.642 4.992 4.350 -0.000 0.000 0.287 239 T C -0.021 174.661 174.700 -0.030 0.000 1.014 239 T CA -0.033 62.050 62.100 -0.029 0.000 1.049 239 T CB 2.172 71.020 68.868 -0.033 0.000 1.001 239 T HN 0.394 nan 8.240 nan 0.000 0.525 240 E N 0.446 120.626 120.200 -0.033 0.000 2.212 240 E HA 0.668 5.018 4.350 -0.000 0.000 0.270 240 E C -0.995 175.583 176.600 -0.036 0.000 0.956 240 E CA -1.084 55.298 56.400 -0.031 0.000 0.825 240 E CB 2.181 31.862 29.700 -0.031 0.000 1.167 240 E HN 0.427 nan 8.360 nan 0.000 0.400 241 V N 0.810 120.709 119.914 -0.025 0.000 3.007 241 V HA 0.692 4.812 4.120 -0.000 0.000 0.311 241 V C -0.982 175.117 176.094 0.009 0.000 1.120 241 V CA -0.811 61.477 62.300 -0.021 0.000 0.980 241 V CB 2.060 33.869 31.823 -0.022 0.000 1.033 241 V HN 0.800 nan 8.190 nan 0.000 0.429 242 A N 1.730 124.569 122.820 0.032 0.000 2.342 242 A HA 0.913 5.232 4.320 -0.000 0.000 0.323 242 A C -0.324 177.378 177.584 0.197 0.000 1.125 242 A CA -0.459 51.650 52.037 0.119 0.000 0.785 242 A CB 1.361 20.421 19.000 0.099 0.000 1.221 242 A HN 0.789 nan 8.150 nan 0.000 0.463 243 T N 1.007 115.686 114.554 0.207 0.000 2.886 243 T HA 0.631 4.981 4.350 -0.000 0.000 0.292 243 T C -0.549 174.174 174.700 0.038 0.000 1.012 243 T CA -0.523 61.660 62.100 0.138 0.000 0.982 243 T CB 1.589 70.495 68.868 0.062 0.000 1.018 243 T HN 0.786 nan 8.240 nan 0.000 0.451 244 S N 2.353 117.991 115.700 -0.103 0.000 2.594 244 S HA 0.670 5.140 4.470 -0.000 0.000 0.296 244 S C -2.255 172.245 174.600 -0.167 0.000 1.124 244 S CA -1.162 56.851 58.200 -0.312 0.000 1.011 244 S CB 0.143 62.806 63.200 -0.895 0.000 1.016 244 S HN 0.569 nan 8.310 nan 0.000 0.485 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 63.064 63.100 -0.059 0.000 0.800 245 P CB 0.000 31.671 31.700 -0.049 0.000 0.726