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 1vca_1_B DATA FIRST_RESID 1 DATA SEQUENCE FKIETTPESR YLAQIGDSVS LTcSTTGcES PFFSWRTQID SPLNGKVTNE DATA SEQUENCE GTTSTLTMNP VSFGNEHSYL cTATcESRKL EKGIQVEIYS FPKDPEIHLS DATA SEQUENCE GPLEAGKPIT VKcSVADVYP FDRLEIDLLK GDHLMKSQEF LEDADRKSLE DATA SEQUENCE TKSLEVTFTP VIEDIGKVLV cRAKLHIDEM DSVPTVRQAV KELQVYISP 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.798 175.800 -0.003 0.000 0.967 1 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 1 F CB 0.000 38.989 39.000 -0.017 0.000 1.145 2 K N 6.514 126.829 120.400 -0.140 0.000 2.385 2 K HA 0.800 5.120 4.320 -0.001 0.000 0.248 2 K C -1.861 174.605 176.600 -0.223 0.000 0.955 2 K CA -0.959 55.161 56.287 -0.278 0.000 0.816 2 K CB 3.120 35.553 32.500 -0.111 0.000 1.250 2 K HN 0.646 nan 8.250 nan 0.000 0.434 3 I N 1.471 121.894 120.570 -0.246 0.000 2.437 3 I HA 0.328 4.497 4.170 -0.001 0.000 0.298 3 I C -1.074 175.017 176.117 -0.042 0.000 0.984 3 I CA -0.366 60.866 61.300 -0.112 0.000 1.214 3 I CB 1.447 39.353 38.000 -0.157 0.000 1.365 3 I HN 0.818 nan 8.210 nan 0.000 0.469 4 E N 4.068 124.275 120.200 0.012 0.000 2.408 4 E HA 0.519 4.869 4.350 -0.001 0.000 0.275 4 E C -1.478 175.139 176.600 0.029 0.000 0.935 4 E CA -0.823 55.587 56.400 0.017 0.000 0.775 4 E CB 2.438 32.153 29.700 0.026 0.000 1.277 4 E HN 0.645 nan 8.360 nan 0.000 0.455 5 T N -1.676 112.901 114.554 0.038 0.000 2.894 5 T HA 0.587 4.937 4.350 -0.001 0.000 0.309 5 T C -0.630 174.115 174.700 0.075 0.000 1.208 5 T CA -0.923 61.216 62.100 0.065 0.000 1.016 5 T CB 1.676 70.596 68.868 0.087 0.000 1.192 5 T HN 0.447 nan 8.240 nan 0.000 0.491 6 T N 0.471 115.080 114.554 0.091 0.000 2.812 6 T HA 0.731 5.080 4.350 -0.001 0.000 0.282 6 T C -2.827 171.952 174.700 0.132 0.000 0.990 6 T CA -1.860 60.296 62.100 0.093 0.000 0.960 6 T CB 1.558 70.469 68.868 0.072 0.000 0.948 6 T HN 0.589 nan 8.240 nan 0.000 0.438 7 P HA 0.215 nan 4.420 nan 0.000 0.275 7 P C 0.764 178.126 177.300 0.102 0.000 1.266 7 P CA -0.233 62.945 63.100 0.130 0.000 0.793 7 P CB 1.057 32.846 31.700 0.148 0.000 1.074 8 E N 1.146 121.387 120.200 0.069 0.000 2.038 8 E HA -0.186 4.163 4.350 -0.001 0.000 0.195 8 E C 1.345 177.984 176.600 0.066 0.000 1.000 8 E CA 2.858 59.291 56.400 0.056 0.000 0.803 8 E CB -0.600 29.122 29.700 0.035 0.000 0.750 8 E HN 0.463 nan 8.360 nan 0.000 0.448 9 S N -2.340 113.401 115.700 0.069 0.000 2.648 9 S HA 0.343 4.813 4.470 -0.001 0.000 0.270 9 S C 0.592 175.252 174.600 0.099 0.000 1.080 9 S CA -0.511 57.735 58.200 0.077 0.000 1.159 9 S CB 0.791 64.023 63.200 0.054 0.000 1.091 9 S HN 0.159 nan 8.310 nan 0.000 0.605 10 R N -0.579 119.980 120.500 0.099 0.000 2.663 10 R HA 0.524 4.864 4.340 -0.001 0.000 0.267 10 R C -2.574 173.805 176.300 0.132 0.000 1.038 10 R CA -0.580 55.592 56.100 0.120 0.000 0.886 10 R CB 1.613 31.959 30.300 0.076 0.000 1.249 10 R HN 0.239 nan 8.270 nan 0.000 0.463 11 Y N 3.047 123.392 120.300 0.076 0.000 2.373 11 Y HA 0.412 4.962 4.550 -0.001 0.000 0.336 11 Y C -1.393 174.559 175.900 0.085 0.000 0.979 11 Y CA -0.929 57.211 58.100 0.067 0.000 1.080 11 Y CB 1.595 40.085 38.460 0.050 0.000 1.190 11 Y HN 0.512 nan 8.280 nan 0.000 0.446 12 L N 6.159 127.413 121.223 0.051 0.000 2.270 12 L HA 0.778 5.117 4.340 -0.001 0.000 0.286 12 L C -0.633 176.480 176.870 0.405 0.000 1.059 12 L CA -0.253 54.705 54.840 0.197 0.000 0.839 12 L CB 0.003 42.092 42.059 0.050 0.000 1.221 12 L HN 0.687 nan 8.230 nan 0.000 0.431 13 A N 4.812 127.899 122.820 0.446 0.000 2.317 13 A HA 0.600 4.920 4.320 -0.001 0.000 0.327 13 A C -0.497 177.097 177.584 0.016 0.000 1.178 13 A CA -0.587 51.645 52.037 0.324 0.000 0.817 13 A CB 0.823 19.917 19.000 0.156 0.000 1.189 13 A HN 0.712 nan 8.150 nan 0.000 0.489 14 Q N 2.283 121.981 119.800 -0.170 0.000 2.243 14 Q HA 0.504 4.844 4.340 -0.001 0.000 0.252 14 Q C -0.713 175.088 176.000 -0.331 0.000 0.909 14 Q CA -0.467 54.994 55.803 -0.571 0.000 0.922 14 Q CB 0.612 29.045 28.738 -0.507 0.000 1.215 14 Q HN 0.687 nan 8.270 nan 0.000 0.427 15 I N 3.669 124.017 120.570 -0.370 0.000 2.752 15 I HA -0.054 4.115 4.170 -0.001 0.000 0.289 15 I C 1.286 177.280 176.117 -0.206 0.000 1.197 15 I CA 1.728 62.841 61.300 -0.311 0.000 1.432 15 I CB 0.181 37.942 38.000 -0.399 0.000 1.359 15 I HN 1.123 nan 8.210 nan 0.000 0.571 16 G N 4.092 112.792 108.800 -0.167 0.000 2.234 16 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.235 16 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.235 16 G C 0.071 174.913 174.900 -0.097 0.000 0.997 16 G CA -0.296 44.737 45.100 -0.113 0.000 0.623 16 G HN 0.574 nan 8.290 nan 0.000 0.514 17 D N 0.196 120.533 120.400 -0.106 0.000 2.411 17 D HA 0.557 5.197 4.640 -0.001 0.000 0.251 17 D C 0.266 176.508 176.300 -0.098 0.000 1.201 17 D CA 0.461 54.412 54.000 -0.082 0.000 0.996 17 D CB 1.332 42.097 40.800 -0.058 0.000 1.101 17 D HN 0.127 nan 8.370 nan 0.000 0.504 18 S N 0.096 115.742 115.700 -0.090 0.000 2.448 18 S HA 0.503 4.972 4.470 -0.001 0.000 0.320 18 S C -0.924 173.587 174.600 -0.147 0.000 1.071 18 S CA -0.608 57.523 58.200 -0.114 0.000 1.113 18 S CB 0.095 63.242 63.200 -0.089 0.000 0.972 18 S HN 0.162 nan 8.310 nan 0.000 0.465 19 V N 4.315 124.092 119.914 -0.228 0.000 2.680 19 V HA 0.648 4.767 4.120 -0.001 0.000 0.309 19 V C -0.222 175.653 176.094 -0.364 0.000 1.052 19 V CA -0.647 61.434 62.300 -0.364 0.000 0.908 19 V CB 2.388 33.876 31.823 -0.559 0.000 1.001 19 V HN 0.849 nan 8.190 nan 0.000 0.431 20 S N 4.054 119.543 115.700 -0.351 0.000 2.536 20 S HA 0.813 5.283 4.470 -0.001 0.000 0.298 20 S C -1.223 173.206 174.600 -0.286 0.000 1.083 20 S CA -0.517 57.507 58.200 -0.294 0.000 0.995 20 S CB 1.721 64.808 63.200 -0.188 0.000 1.058 20 S HN 0.386 nan 8.310 nan 0.000 0.488 21 L N 2.502 123.549 121.223 -0.293 0.000 2.354 21 L HA 0.744 5.084 4.340 -0.001 0.000 0.269 21 L C 0.288 177.127 176.870 -0.053 0.000 1.005 21 L CA -0.187 54.552 54.840 -0.167 0.000 0.819 21 L CB 1.808 43.694 42.059 -0.289 0.000 1.311 21 L HN 0.907 nan 8.230 nan 0.000 0.423 22 T N -1.054 113.561 114.554 0.101 0.000 2.900 22 T HA 0.655 5.005 4.350 -0.001 0.000 0.295 22 T C -0.858 173.953 174.700 0.185 0.000 1.044 22 T CA -0.692 61.484 62.100 0.128 0.000 0.995 22 T CB 1.592 70.473 68.868 0.021 0.000 1.072 22 T HN 0.663 nan 8.240 nan 0.000 0.473 23 c N 2.283 120.936 118.600 0.088 0.000 2.482 23 c HA 0.876 5.445 4.570 -0.001 0.000 0.317 23 c C -0.454 173.509 174.090 -0.212 0.000 1.197 23 c CA 0.004 56.292 56.329 -0.068 0.000 1.432 23 c CB 0.597 42.941 42.510 -0.277 0.000 2.062 23 c HN 1.099 nan 8.230 nan 0.000 0.471 24 S N 1.951 117.646 115.700 -0.008 0.000 2.618 24 S HA 0.867 5.337 4.470 -0.001 0.000 0.277 24 S C -0.661 174.101 174.600 0.271 0.000 1.138 24 S CA -0.501 57.748 58.200 0.081 0.000 0.844 24 S CB 2.243 65.468 63.200 0.042 0.000 1.127 24 S HN 0.972 nan 8.310 nan 0.000 0.474 25 T N -0.668 114.098 114.554 0.353 0.000 2.893 25 T HA 0.817 5.167 4.350 -0.001 0.000 0.291 25 T C -0.522 174.308 174.700 0.215 0.000 1.028 25 T CA -0.796 61.483 62.100 0.298 0.000 0.995 25 T CB 1.468 70.581 68.868 0.408 0.000 1.051 25 T HN 0.666 nan 8.240 nan 0.000 0.470 26 T N -2.029 112.630 114.554 0.175 0.000 2.908 26 T HA 0.677 5.027 4.350 -0.001 0.000 0.290 26 T C 1.056 175.856 174.700 0.166 0.000 1.034 26 T CA -0.146 62.034 62.100 0.132 0.000 1.010 26 T CB 1.073 69.991 68.868 0.084 0.000 1.068 26 T HN 2.112 nan 8.240 nan 0.000 0.481 27 G N -0.232 108.644 108.800 0.126 0.000 2.143 27 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.248 27 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.248 27 G C 0.144 175.113 174.900 0.115 0.000 0.991 27 G CA -0.063 45.112 45.100 0.124 0.000 0.689 27 G HN 1.292 nan 8.290 nan 0.000 0.522 28 c N -0.456 118.193 118.600 0.083 0.000 2.482 28 c HA 0.720 5.289 4.570 -0.001 0.000 0.317 28 c C 1.525 175.597 174.090 -0.030 0.000 1.197 28 c CA 0.113 56.414 56.329 -0.047 0.000 1.432 28 c CB 1.409 43.817 42.510 -0.170 0.000 2.062 28 c HN 0.574 nan 8.230 nan 0.000 0.471 29 E N 1.872 122.038 120.200 -0.057 0.000 2.006 29 E HA -0.036 4.313 4.350 -0.001 0.000 0.192 29 E C 0.351 176.940 176.600 -0.018 0.000 0.993 29 E CA 1.119 57.502 56.400 -0.027 0.000 0.808 29 E CB 0.247 29.926 29.700 -0.035 0.000 0.764 29 E HN 0.709 nan 8.360 nan 0.000 0.449 30 S N 2.335 118.006 115.700 -0.048 0.000 2.130 30 S HA 0.294 4.763 4.470 -0.001 0.000 0.165 30 S C -2.479 172.081 174.600 -0.068 0.000 1.677 30 S CA -1.089 57.095 58.200 -0.026 0.000 1.227 30 S CB 1.443 64.633 63.200 -0.017 0.000 1.115 30 S HN 0.246 nan 8.310 nan 0.000 0.452 31 P HA 0.349 nan 4.420 nan 0.000 0.274 31 P C -0.892 176.278 177.300 -0.218 0.000 1.231 31 P CA -0.391 62.549 63.100 -0.266 0.000 0.790 31 P CB 0.649 32.120 31.700 -0.381 0.000 0.951 32 F N 2.475 122.169 119.950 -0.426 0.000 2.458 32 F HA 0.552 5.078 4.527 -0.001 0.000 0.336 32 F C -1.189 174.355 175.800 -0.426 0.000 1.114 32 F CA -0.986 56.859 58.000 -0.258 0.000 0.987 32 F CB 0.900 39.820 39.000 -0.133 0.000 1.130 32 F HN 0.106 nan 8.300 nan 0.000 0.458 33 F N 3.101 122.631 119.950 -0.700 0.000 2.492 33 F HA 0.633 5.160 4.527 -0.001 0.000 0.327 33 F C 0.075 175.505 175.800 -0.616 0.000 1.079 33 F CA -0.787 56.918 58.000 -0.493 0.000 0.967 33 F CB 2.056 40.861 39.000 -0.324 0.000 1.169 33 F HN 0.389 nan 8.300 nan 0.000 0.472 34 S N 1.590 117.178 115.700 -0.188 0.000 2.540 34 S HA 0.677 5.147 4.470 -0.001 0.000 0.275 34 S C -1.959 172.590 174.600 -0.086 0.000 1.123 34 S CA -0.519 57.651 58.200 -0.050 0.000 0.907 34 S CB 0.698 63.942 63.200 0.073 0.000 1.081 34 S HN 0.529 nan 8.310 nan 0.000 0.476 35 W N 3.307 124.640 121.300 0.055 0.000 2.761 35 W HA 0.780 5.439 4.660 -0.001 0.000 0.340 35 W C 0.292 176.857 176.519 0.076 0.000 1.072 35 W CA -0.631 56.761 57.345 0.079 0.000 1.215 35 W CB 1.456 30.962 29.460 0.077 0.000 1.420 35 W HN 0.856 nan 8.180 nan 0.000 0.519 36 R N -0.452 120.252 120.500 0.339 0.000 2.733 36 R HA 0.764 5.104 4.340 -0.001 0.000 0.272 36 R C -0.786 175.560 176.300 0.076 0.000 1.029 36 R CA -0.895 55.303 56.100 0.164 0.000 0.888 36 R CB 1.353 31.707 30.300 0.090 0.000 1.251 36 R HN 0.400 nan 8.270 nan 0.000 0.464 37 T N -1.854 112.635 114.554 -0.110 0.000 2.923 37 T HA 0.181 4.530 4.350 -0.001 0.000 0.281 37 T C 0.762 175.376 174.700 -0.143 0.000 0.995 37 T CA -0.849 61.070 62.100 -0.303 0.000 0.985 37 T CB 1.581 69.976 68.868 -0.788 0.000 1.114 37 T HN 0.537 nan 8.240 nan 0.000 0.548 38 Q N 0.089 119.828 119.800 -0.101 0.000 2.291 38 Q HA 0.016 4.356 4.340 -0.001 0.000 0.206 38 Q C 1.774 177.764 176.000 -0.016 0.000 0.976 38 Q CA 1.266 57.056 55.803 -0.023 0.000 0.875 38 Q CB -0.376 28.373 28.738 0.017 0.000 0.927 38 Q HN 0.859 nan 8.270 nan 0.000 0.450 39 I N -3.535 117.014 120.570 -0.035 0.000 4.025 39 I HA 0.236 4.406 4.170 -0.001 0.000 0.336 39 I C -0.972 175.126 176.117 -0.031 0.000 1.390 39 I CA -0.386 60.908 61.300 -0.009 0.000 1.099 39 I CB 0.224 38.245 38.000 0.035 0.000 1.049 39 I HN -0.202 nan 8.210 nan 0.000 0.394 40 D N 2.589 122.950 120.400 -0.066 0.000 3.038 40 D HA -0.147 4.493 4.640 -0.001 0.000 0.229 40 D C 0.051 176.324 176.300 -0.045 0.000 1.182 40 D CA 1.295 55.264 54.000 -0.050 0.000 0.852 40 D CB -0.385 40.408 40.800 -0.013 0.000 0.932 40 D HN 0.776 nan 8.370 nan 0.000 0.406 41 S N -0.223 115.423 115.700 -0.089 0.000 2.810 41 S HA 0.887 5.356 4.470 -0.001 0.000 0.315 41 S C -2.521 172.047 174.600 -0.053 0.000 1.138 41 S CA -1.417 56.754 58.200 -0.049 0.000 0.889 41 S CB 1.738 64.915 63.200 -0.039 0.000 1.236 41 S HN 0.039 nan 8.310 nan 0.000 0.548 42 P HA 0.254 nan 4.420 nan 0.000 0.271 42 P C 0.370 177.678 177.300 0.013 0.000 1.233 42 P CA -0.473 62.635 63.100 0.012 0.000 0.789 42 P CB 0.482 32.200 31.700 0.031 0.000 0.951 43 L N -0.117 121.141 121.223 0.057 0.000 2.209 43 L HA -0.030 4.310 4.340 -0.001 0.000 0.207 43 L C 0.413 177.378 176.870 0.159 0.000 1.094 43 L CA 0.496 55.428 54.840 0.154 0.000 0.790 43 L CB -0.677 41.451 42.059 0.116 0.000 0.932 43 L HN 0.441 nan 8.230 nan 0.000 0.447 44 N N 0.896 119.638 118.700 0.071 0.000 2.740 44 N HA -0.128 4.612 4.740 -0.001 0.000 0.248 44 N C -0.047 175.452 175.510 -0.018 0.000 1.062 44 N CA 0.970 54.045 53.050 0.042 0.000 0.704 44 N CB -1.340 37.197 38.487 0.083 0.000 0.968 44 N HN 0.565 nan 8.380 nan 0.000 0.547 45 G N -0.722 108.039 108.800 -0.065 0.000 2.649 45 G HA2 0.573 4.533 3.960 -0.001 0.000 0.290 45 G HA3 0.573 4.533 3.960 -0.001 0.000 0.290 45 G C -1.500 173.312 174.900 -0.146 0.000 1.426 45 G CA -0.714 44.292 45.100 -0.157 0.000 0.794 45 G HN 0.172 nan 8.290 nan 0.000 0.483 46 K N 0.210 120.501 120.400 -0.182 0.000 2.292 46 K HA 0.657 4.976 4.320 -0.001 0.000 0.257 46 K C -1.193 175.292 176.600 -0.192 0.000 0.940 46 K CA -0.559 55.642 56.287 -0.143 0.000 0.811 46 K CB 2.168 34.601 32.500 -0.112 0.000 1.120 46 K HN 0.254 nan 8.250 nan 0.000 0.428 47 V N 3.111 122.940 119.914 -0.141 0.000 2.435 47 V HA 0.344 4.464 4.120 -0.001 0.000 0.290 47 V C -0.430 175.628 176.094 -0.061 0.000 1.030 47 V CA -0.523 61.695 62.300 -0.136 0.000 0.881 47 V CB 1.713 33.502 31.823 -0.056 0.000 0.983 47 V HN 0.844 nan 8.190 nan 0.000 0.445 48 T N 4.715 119.232 114.554 -0.062 0.000 2.864 48 T HA 0.372 4.722 4.350 -0.001 0.000 0.299 48 T C -0.290 174.397 174.700 -0.022 0.000 1.011 48 T CA -0.436 61.642 62.100 -0.036 0.000 0.975 48 T CB 0.330 69.166 68.868 -0.054 0.000 0.962 48 T HN 0.689 nan 8.240 nan 0.000 0.448 49 N N 3.075 121.778 118.700 0.007 0.000 2.425 49 N HA 0.445 5.185 4.740 -0.001 0.000 0.268 49 N C -0.630 174.900 175.510 0.033 0.000 0.991 49 N CA -0.492 52.570 53.050 0.020 0.000 0.931 49 N CB 1.454 39.979 38.487 0.063 0.000 1.130 49 N HN 0.583 nan 8.380 nan 0.000 0.493 50 E N 1.865 122.075 120.200 0.016 0.000 2.335 50 E HA 0.359 4.709 4.350 -0.001 0.000 0.280 50 E C 0.309 176.936 176.600 0.046 0.000 0.918 50 E CA -0.450 55.970 56.400 0.033 0.000 0.765 50 E CB 1.332 31.037 29.700 0.009 0.000 1.218 50 E HN 0.634 nan 8.360 nan 0.000 0.425 51 G N 2.432 111.274 108.800 0.070 0.000 2.622 51 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.307 51 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.307 51 G C 0.652 175.636 174.900 0.139 0.000 1.226 51 G CA 0.764 45.912 45.100 0.080 0.000 0.997 51 G HN 0.896 nan 8.290 nan 0.000 0.551 52 T N -1.914 112.717 114.554 0.129 0.000 3.251 52 T HA 0.593 4.942 4.350 -0.001 0.000 0.259 52 T C 0.340 175.127 174.700 0.146 0.000 0.998 52 T CA 1.029 63.263 62.100 0.222 0.000 0.905 52 T CB 0.246 69.216 68.868 0.169 0.000 1.067 52 T HN 0.856 nan 8.240 nan 0.000 0.569 53 T N 0.976 115.482 114.554 -0.080 0.000 2.883 53 T HA 0.663 5.013 4.350 -0.001 0.000 0.301 53 T C -1.240 173.100 174.700 -0.599 0.000 1.158 53 T CA -0.733 61.130 62.100 -0.395 0.000 1.007 53 T CB 2.107 70.875 68.868 -0.165 0.000 1.186 53 T HN 0.142 nan 8.240 nan 0.000 0.499 54 S N 0.833 116.102 115.700 -0.717 0.000 2.571 54 S HA 0.679 5.149 4.470 -0.001 0.000 0.284 54 S C -1.035 173.547 174.600 -0.029 0.000 1.128 54 S CA -0.467 57.522 58.200 -0.353 0.000 0.970 54 S CB 1.108 64.085 63.200 -0.373 0.000 1.039 54 S HN 0.652 nan 8.310 nan 0.000 0.485 55 T N 4.605 119.139 114.554 -0.035 0.000 2.797 55 T HA 0.535 4.884 4.350 -0.001 0.000 0.279 55 T C -1.092 173.445 174.700 -0.271 0.000 0.991 55 T CA -0.409 61.630 62.100 -0.102 0.000 0.979 55 T CB 1.152 69.951 68.868 -0.115 0.000 0.943 55 T HN 0.528 nan 8.240 nan 0.000 0.444 56 L N 3.825 124.732 121.223 -0.527 0.000 2.294 56 L HA 0.583 4.922 4.340 -0.001 0.000 0.283 56 L C -0.419 176.130 176.870 -0.534 0.000 1.015 56 L CA 0.029 54.404 54.840 -0.775 0.000 0.831 56 L CB 1.087 42.249 42.059 -1.494 0.000 1.217 56 L HN 0.561 nan 8.230 nan 0.000 0.420 57 T N 6.673 120.995 114.554 -0.386 0.000 2.758 57 T HA 0.524 4.873 4.350 -0.001 0.000 0.285 57 T C -0.053 174.480 174.700 -0.278 0.000 0.981 57 T CA -0.179 61.742 62.100 -0.299 0.000 0.965 57 T CB 0.768 69.511 68.868 -0.208 0.000 0.927 57 T HN 0.550 nan 8.240 nan 0.000 0.448 58 M N 4.063 123.493 119.600 -0.283 0.000 2.066 58 M HA 0.370 4.850 4.480 -0.001 0.000 0.340 58 M C 0.132 176.326 176.300 -0.176 0.000 1.053 58 M CA -0.251 54.912 55.300 -0.229 0.000 0.983 58 M CB 0.554 32.998 32.600 -0.260 0.000 1.520 58 M HN 0.515 nan 8.290 nan 0.000 0.428 59 N N 4.756 123.376 118.700 -0.134 0.000 2.594 59 N HA 0.433 5.172 4.740 -0.001 0.000 0.280 59 N C -2.758 172.703 175.510 -0.082 0.000 1.156 59 N CA -0.983 52.003 53.050 -0.107 0.000 0.831 59 N CB 1.859 40.286 38.487 -0.100 0.000 1.379 59 N HN 0.438 nan 8.380 nan 0.000 0.536 60 P HA 0.272 nan 4.420 nan 0.000 0.285 60 P C -0.261 176.975 177.300 -0.107 0.000 1.269 60 P CA -0.460 62.585 63.100 -0.091 0.000 0.844 60 P CB 1.662 33.315 31.700 -0.079 0.000 1.094 61 V N 1.727 121.563 119.914 -0.130 0.000 2.673 61 V HA 0.226 4.345 4.120 -0.001 0.000 0.303 61 V C 1.096 177.090 176.094 -0.167 0.000 1.046 61 V CA 0.855 63.068 62.300 -0.144 0.000 1.126 61 V CB 0.381 32.109 31.823 -0.157 0.000 0.934 61 V HN 0.995 nan 8.190 nan 0.000 0.487 62 S N 3.883 119.487 115.700 -0.160 0.000 2.794 62 S HA 0.544 5.013 4.470 -0.001 0.000 0.299 62 S C 0.295 174.745 174.600 -0.250 0.000 1.179 62 S CA -0.639 57.436 58.200 -0.209 0.000 0.838 62 S CB 0.831 63.986 63.200 -0.075 0.000 1.206 62 S HN 0.232 nan 8.310 nan 0.000 0.523 63 F N 1.412 121.295 119.950 -0.111 0.000 2.333 63 F HA 0.169 4.696 4.527 -0.001 0.000 0.300 63 F C 2.522 178.261 175.800 -0.103 0.000 1.083 63 F CA 1.456 59.367 58.000 -0.149 0.000 1.395 63 F CB -0.677 38.215 39.000 -0.181 0.000 1.056 63 F HN 0.826 nan 8.300 nan 0.000 0.529 64 G N -0.816 108.044 108.800 0.101 0.000 2.776 64 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.209 64 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.209 64 G C 0.931 175.923 174.900 0.153 0.000 1.145 64 G CA 0.325 45.489 45.100 0.106 0.000 0.791 64 G HN 0.380 nan 8.290 nan 0.000 0.530 65 N N -0.420 118.341 118.700 0.101 0.000 2.214 65 N HA 0.112 4.852 4.740 -0.001 0.000 0.214 65 N C 0.260 175.863 175.510 0.156 0.000 1.132 65 N CA -0.160 53.027 53.050 0.228 0.000 0.856 65 N CB 0.733 39.291 38.487 0.118 0.000 1.020 65 N HN 0.270 nan 8.380 nan 0.000 0.509 66 E N 1.785 121.935 120.200 -0.083 0.000 1.856 66 E HA 0.048 4.398 4.350 -0.001 0.000 0.263 66 E C -0.798 175.599 176.600 -0.338 0.000 1.137 66 E CA 0.021 56.354 56.400 -0.111 0.000 1.007 66 E CB -0.093 29.558 29.700 -0.082 0.000 1.117 66 E HN 0.273 nan 8.360 nan 0.000 0.438 67 H N 0.234 119.309 119.070 0.008 0.000 2.966 67 H HA 0.237 4.792 4.556 -0.001 0.000 0.330 67 H C -0.992 174.276 175.328 -0.101 0.000 1.292 67 H CA -0.859 55.095 56.048 -0.158 0.000 1.127 67 H CB 1.920 31.347 29.762 -0.558 0.000 1.863 67 H HN 0.131 nan 8.280 nan 0.000 0.543 68 S N 1.031 116.758 115.700 0.045 0.000 2.420 68 S HA 0.319 4.789 4.470 -0.001 0.000 0.313 68 S C -0.978 173.613 174.600 -0.015 0.000 1.079 68 S CA -0.466 57.779 58.200 0.074 0.000 1.104 68 S CB -0.415 62.827 63.200 0.069 0.000 0.969 68 S HN 0.239 nan 8.310 nan 0.000 0.471 69 Y N 3.839 124.252 120.300 0.188 0.000 2.350 69 Y HA 0.406 4.956 4.550 -0.001 0.000 0.340 69 Y C 0.114 176.180 175.900 0.277 0.000 1.006 69 Y CA -0.554 57.691 58.100 0.242 0.000 1.166 69 Y CB 0.626 39.245 38.460 0.265 0.000 1.168 69 Y HN 0.430 nan 8.280 nan 0.000 0.502 70 L N 4.551 125.971 121.223 0.328 0.000 2.272 70 L HA 0.394 4.733 4.340 -0.001 0.000 0.289 70 L C -0.387 176.508 176.870 0.042 0.000 1.032 70 L CA -0.591 54.344 54.840 0.159 0.000 0.810 70 L CB 1.011 43.117 42.059 0.079 0.000 1.205 70 L HN 0.672 nan 8.230 nan 0.000 0.422 71 c N 2.872 121.345 118.600 -0.212 0.000 2.330 71 c HA 0.628 5.197 4.570 -0.001 0.000 0.344 71 c C 0.506 174.418 174.090 -0.297 0.000 1.273 71 c CA -0.128 55.817 56.329 -0.640 0.000 1.879 71 c CB 0.494 42.407 42.510 -0.994 0.000 2.376 71 c HN 0.822 nan 8.230 nan 0.000 0.534 72 T N 5.541 119.949 114.554 -0.244 0.000 2.772 72 T HA 0.616 4.965 4.350 -0.001 0.000 0.288 72 T C -0.117 174.526 174.700 -0.096 0.000 0.994 72 T CA -0.103 61.935 62.100 -0.104 0.000 0.951 72 T CB 1.099 69.946 68.868 -0.036 0.000 0.933 72 T HN 0.988 nan 8.240 nan 0.000 0.447 73 A N 3.355 126.141 122.820 -0.056 0.000 2.249 73 A HA 0.637 4.957 4.320 -0.001 0.000 0.314 73 A C 0.359 177.973 177.584 0.049 0.000 1.290 73 A CA -0.601 51.355 52.037 -0.135 0.000 0.893 73 A CB 0.296 19.299 19.000 0.005 0.000 1.165 73 A HN 0.670 nan 8.150 nan 0.000 0.530 74 T N 2.098 116.602 114.554 -0.085 0.000 2.756 74 T HA 0.340 4.690 4.350 -0.001 0.000 0.290 74 T C -0.693 173.860 174.700 -0.244 0.000 0.985 74 T CA -0.166 61.906 62.100 -0.046 0.000 0.955 74 T CB 0.598 69.479 68.868 0.022 0.000 0.930 74 T HN 0.673 nan 8.240 nan 0.000 0.451 75 c N 5.042 123.359 118.600 -0.471 0.000 2.291 75 c HA 0.497 5.067 4.570 -0.001 0.000 0.322 75 c C 1.137 174.999 174.090 -0.380 0.000 1.205 75 c CA -0.058 55.866 56.329 -0.675 0.000 1.495 75 c CB -1.824 39.762 42.510 -1.539 0.000 2.127 75 c HN 1.167 nan 8.230 nan 0.000 0.452 76 E N 1.750 121.807 120.200 -0.238 0.000 3.171 76 E HA -0.315 4.034 4.350 -0.001 0.000 0.412 76 E C 1.228 177.760 176.600 -0.113 0.000 1.516 76 E CA 2.237 58.546 56.400 -0.151 0.000 1.196 76 E CB -1.263 28.355 29.700 -0.135 0.000 1.522 76 E HN 0.837 nan 8.360 nan 0.000 0.487 77 S N 0.281 115.929 115.700 -0.087 0.000 2.512 77 S HA 0.278 4.748 4.470 -0.001 0.000 0.216 77 S C 0.572 175.159 174.600 -0.022 0.000 1.006 77 S CA -0.065 58.105 58.200 -0.050 0.000 0.915 77 S CB 0.321 63.499 63.200 -0.036 0.000 0.824 77 S HN 0.244 nan 8.310 nan 0.000 0.497 78 R N 1.702 122.192 120.500 -0.017 0.000 2.308 78 R HA 0.475 4.814 4.340 -0.001 0.000 0.305 78 R C -0.766 175.621 176.300 0.145 0.000 1.053 78 R CA 0.041 56.188 56.100 0.078 0.000 0.957 78 R CB 0.738 31.134 30.300 0.160 0.000 1.022 78 R HN 0.244 nan 8.270 nan 0.000 0.461 79 K N 3.874 124.362 120.400 0.146 0.000 2.450 79 K HA 0.353 4.672 4.320 -0.001 0.000 0.257 79 K C -0.782 175.882 176.600 0.108 0.000 0.953 79 K CA -0.396 55.973 56.287 0.138 0.000 0.844 79 K CB 1.566 34.104 32.500 0.064 0.000 1.103 79 K HN 0.254 nan 8.250 nan 0.000 0.429 80 L N 1.881 123.160 121.223 0.093 0.000 2.344 80 L HA 0.461 4.800 4.340 -0.001 0.000 0.272 80 L C -0.077 176.760 176.870 -0.054 0.000 1.035 80 L CA -0.639 54.163 54.840 -0.063 0.000 0.807 80 L CB 1.588 43.471 42.059 -0.294 0.000 1.237 80 L HN 0.634 nan 8.230 nan 0.000 0.442 81 E N 2.655 122.818 120.200 -0.062 0.000 2.248 81 E HA 0.442 4.792 4.350 -0.001 0.000 0.267 81 E C -1.511 175.057 176.600 -0.053 0.000 0.877 81 E CA -0.758 55.610 56.400 -0.053 0.000 0.759 81 E CB 2.429 32.112 29.700 -0.028 0.000 1.182 81 E HN 0.416 nan 8.360 nan 0.000 0.418 82 K N 1.970 122.336 120.400 -0.056 0.000 2.501 82 K HA 0.552 4.871 4.320 -0.001 0.000 0.252 82 K C -1.082 175.519 176.600 0.001 0.000 0.934 82 K CA -0.645 55.624 56.287 -0.029 0.000 0.797 82 K CB 1.911 34.390 32.500 -0.036 0.000 1.270 82 K HN 0.569 nan 8.250 nan 0.000 0.431 83 G N 2.969 111.797 108.800 0.046 0.000 2.432 83 G HA2 0.703 4.662 3.960 -0.001 0.000 0.331 83 G HA3 0.703 4.662 3.960 -0.001 0.000 0.331 83 G C -1.011 173.975 174.900 0.143 0.000 1.170 83 G CA -0.698 44.465 45.100 0.105 0.000 0.943 83 G HN 0.505 nan 8.290 nan 0.000 0.483 84 I N 0.393 121.097 120.570 0.222 0.000 2.478 84 I HA 0.242 4.412 4.170 -0.001 0.000 0.287 84 I C -0.102 176.168 176.117 0.255 0.000 1.042 84 I CA -0.518 60.921 61.300 0.231 0.000 1.067 84 I CB 2.388 40.555 38.000 0.278 0.000 1.233 84 I HN 0.417 nan 8.210 nan 0.000 0.431 85 Q N 5.439 125.358 119.800 0.197 0.000 2.295 85 Q HA 0.424 4.763 4.340 -0.001 0.000 0.259 85 Q C -1.373 174.762 176.000 0.225 0.000 0.976 85 Q CA -0.415 55.502 55.803 0.190 0.000 0.923 85 Q CB 1.418 30.235 28.738 0.131 0.000 1.185 85 Q HN 0.504 nan 8.270 nan 0.000 0.410 86 V N 5.189 125.260 119.914 0.262 0.000 2.350 86 V HA 0.268 4.388 4.120 -0.001 0.000 0.276 86 V C -0.368 175.843 176.094 0.194 0.000 1.028 86 V CA -0.415 62.039 62.300 0.258 0.000 0.860 86 V CB 1.424 33.428 31.823 0.300 0.000 0.990 86 V HN 0.817 nan 8.190 nan 0.000 0.453 87 E N 4.652 124.967 120.200 0.192 0.000 2.179 87 E HA 0.615 4.965 4.350 -0.001 0.000 0.275 87 E C -0.709 176.014 176.600 0.205 0.000 0.945 87 E CA -0.589 55.915 56.400 0.172 0.000 0.792 87 E CB 2.379 32.169 29.700 0.150 0.000 1.125 87 E HN 0.735 nan 8.360 nan 0.000 0.397 88 I N 0.279 120.964 120.570 0.191 0.000 2.693 88 I HA 0.679 4.849 4.170 -0.001 0.000 0.303 88 I C -0.932 175.376 176.117 0.320 0.000 1.025 88 I CA -0.932 60.464 61.300 0.160 0.000 1.086 88 I CB 1.178 39.147 38.000 -0.051 0.000 1.268 88 I HN 0.511 nan 8.210 nan 0.000 0.440 89 Y N 1.843 122.225 120.300 0.136 0.000 2.670 89 Y HA 0.801 5.350 4.550 -0.001 0.000 0.334 89 Y C -1.325 174.669 175.900 0.156 0.000 1.185 89 Y CA -1.364 56.858 58.100 0.203 0.000 1.053 89 Y CB 1.290 39.809 38.460 0.099 0.000 1.298 89 Y HN 0.691 nan 8.280 nan 0.000 0.459 90 S N 1.837 117.591 115.700 0.089 0.000 2.668 90 S HA 0.681 5.151 4.470 -0.001 0.000 0.277 90 S C -2.274 172.521 174.600 0.326 0.000 1.170 90 S CA -0.372 57.840 58.200 0.021 0.000 0.994 90 S CB 0.464 63.714 63.200 0.084 0.000 1.051 90 S HN 0.721 nan 8.310 nan 0.000 0.484 91 F N 7.820 127.838 119.950 0.113 0.000 2.753 91 F HA 0.416 4.943 4.527 -0.001 0.000 0.379 91 F C -2.284 173.577 175.800 0.102 0.000 1.419 91 F CA -1.735 56.362 58.000 0.161 0.000 1.113 91 F CB 1.463 40.623 39.000 0.267 0.000 2.071 91 F HN 0.409 nan 8.300 nan 0.000 0.563 92 P HA -0.018 nan 4.420 nan 0.000 0.227 92 P C -0.547 176.708 177.300 -0.074 0.000 1.161 92 P CA 0.872 63.969 63.100 -0.005 0.000 0.788 92 P CB 0.524 32.226 31.700 0.004 0.000 0.822 93 K N -0.413 119.919 120.400 -0.113 0.000 2.477 93 K HA 0.400 4.720 4.320 -0.001 0.000 0.255 93 K C -0.891 175.590 176.600 -0.199 0.000 0.952 93 K CA -0.965 55.245 56.287 -0.129 0.000 0.826 93 K CB 1.387 33.853 32.500 -0.057 0.000 1.331 93 K HN -0.303 nan 8.250 nan 0.000 0.437 94 D N 2.431 122.733 120.400 -0.163 0.000 2.400 94 D HA 0.153 4.792 4.640 -0.001 0.000 0.238 94 D C -2.098 174.149 176.300 -0.088 0.000 1.157 94 D CA -1.020 52.888 54.000 -0.152 0.000 0.889 94 D CB 0.370 41.108 40.800 -0.104 0.000 1.199 94 D HN 0.255 nan 8.370 nan 0.000 0.436 95 P HA 0.096 nan 4.420 nan 0.000 0.271 95 P C -0.500 176.781 177.300 -0.033 0.000 1.233 95 P CA 0.047 63.143 63.100 -0.006 0.000 0.789 95 P CB 0.677 32.394 31.700 0.029 0.000 0.951 96 E N 0.782 120.957 120.200 -0.040 0.000 2.199 96 E HA 0.408 4.757 4.350 -0.001 0.000 0.265 96 E C -0.584 175.901 176.600 -0.191 0.000 0.882 96 E CA -0.593 55.724 56.400 -0.138 0.000 0.759 96 E CB 1.388 30.980 29.700 -0.180 0.000 1.148 96 E HN 0.340 nan 8.360 nan 0.000 0.412 97 I N 3.173 123.620 120.570 -0.205 0.000 2.336 97 I HA 0.261 4.430 4.170 -0.001 0.000 0.292 97 I C -0.439 175.535 176.117 -0.238 0.000 0.991 97 I CA -0.475 60.749 61.300 -0.127 0.000 1.227 97 I CB 0.762 38.741 38.000 -0.034 0.000 1.366 97 I HN 0.442 nan 8.210 nan 0.000 0.466 98 H N 5.733 124.832 119.070 0.048 0.000 2.524 98 H HA 0.668 5.224 4.556 -0.001 0.000 0.353 98 H C -0.910 174.448 175.328 0.050 0.000 1.136 98 H CA -0.599 55.475 56.048 0.042 0.000 1.193 98 H CB 1.919 31.702 29.762 0.036 0.000 1.558 98 H HN 0.367 nan 8.280 nan 0.000 0.515 99 L N 0.975 122.295 121.223 0.162 0.000 2.354 99 L HA 0.276 4.616 4.340 -0.001 0.000 0.269 99 L C 0.923 177.838 176.870 0.076 0.000 1.005 99 L CA -0.658 54.247 54.840 0.107 0.000 0.819 99 L CB 2.143 44.252 42.059 0.084 0.000 1.311 99 L HN 0.751 nan 8.230 nan 0.000 0.423 100 S N -0.255 115.471 115.700 0.043 0.000 2.515 100 S HA 0.298 4.767 4.470 -0.001 0.000 0.231 100 S C 0.635 175.238 174.600 0.004 0.000 0.987 100 S CA 0.335 58.546 58.200 0.018 0.000 0.936 100 S CB -0.045 63.156 63.200 0.002 0.000 0.766 100 S HN 0.961 nan 8.310 nan 0.000 0.528 101 G N 0.956 109.760 108.800 0.006 0.000 2.321 101 G HA2 0.437 4.396 3.960 -0.001 0.000 0.296 101 G HA3 0.437 4.396 3.960 -0.001 0.000 0.296 101 G C -3.448 171.456 174.900 0.007 0.000 1.287 101 G CA -0.831 44.266 45.100 -0.005 0.000 0.846 101 G HN 0.123 nan 8.290 nan 0.000 0.508 102 P HA 0.487 nan 4.420 nan 0.000 0.274 102 P C -0.686 176.659 177.300 0.074 0.000 1.231 102 P CA -0.361 62.773 63.100 0.057 0.000 0.790 102 P CB 1.079 32.753 31.700 -0.045 0.000 0.951 103 L N 2.161 123.467 121.223 0.139 0.000 2.361 103 L HA 0.207 4.546 4.340 -0.001 0.000 0.278 103 L C 1.006 177.957 176.870 0.136 0.000 1.113 103 L CA 0.836 55.719 54.840 0.072 0.000 0.849 103 L CB -0.490 41.601 42.059 0.054 0.000 1.155 103 L HN 0.347 nan 8.230 nan 0.000 0.452 104 E N 2.256 122.488 120.200 0.053 0.000 2.165 104 E HA 0.577 4.927 4.350 -0.001 0.000 0.266 104 E C -0.534 176.079 176.600 0.022 0.000 0.889 104 E CA -0.900 55.539 56.400 0.065 0.000 0.756 104 E CB 1.525 31.238 29.700 0.021 0.000 1.131 104 E HN 0.709 nan 8.360 nan 0.000 0.411 105 A N 2.376 125.217 122.820 0.036 0.000 2.587 105 A HA 0.319 4.638 4.320 -0.001 0.000 0.235 105 A C 1.362 178.951 177.584 0.008 0.000 1.044 105 A CA 1.153 53.202 52.037 0.020 0.000 0.754 105 A CB -0.388 18.628 19.000 0.028 0.000 0.968 105 A HN 0.966 nan 8.150 nan 0.000 0.509 106 G N 1.750 110.551 108.800 0.001 0.000 2.267 106 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.257 106 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.257 106 G C 0.329 175.218 174.900 -0.017 0.000 0.998 106 G CA 0.841 45.940 45.100 -0.002 0.000 0.620 106 G HN 0.870 nan 8.290 nan 0.000 0.529 107 K N 1.836 122.216 120.400 -0.033 0.000 2.138 107 K HA 0.464 4.783 4.320 -0.001 0.000 0.263 107 K C -2.495 174.052 176.600 -0.089 0.000 0.965 107 K CA -1.771 54.488 56.287 -0.047 0.000 0.868 107 K CB 2.358 34.834 32.500 -0.040 0.000 1.083 107 K HN 0.132 nan 8.250 nan 0.000 0.443 108 P HA 0.173 nan 4.420 nan 0.000 0.271 108 P C -0.784 176.418 177.300 -0.163 0.000 1.218 108 P CA -0.255 62.770 63.100 -0.125 0.000 0.780 108 P CB 0.776 32.436 31.700 -0.066 0.000 0.901 109 I N 1.371 121.779 120.570 -0.270 0.000 2.582 109 I HA 0.331 4.501 4.170 -0.001 0.000 0.292 109 I C -0.758 175.264 176.117 -0.158 0.000 1.066 109 I CA -0.167 60.986 61.300 -0.246 0.000 1.053 109 I CB 2.228 39.997 38.000 -0.384 0.000 1.241 109 I HN 0.165 nan 8.210 nan 0.000 0.421 110 T N 6.258 120.790 114.554 -0.037 0.000 2.794 110 T HA 0.571 4.920 4.350 -0.001 0.000 0.280 110 T C -0.714 174.043 174.700 0.094 0.000 0.987 110 T CA -0.419 61.709 62.100 0.048 0.000 0.993 110 T CB 1.322 70.213 68.868 0.039 0.000 0.939 110 T HN 0.285 nan 8.240 nan 0.000 0.449 111 V N 3.985 123.998 119.914 0.165 0.000 2.435 111 V HA 0.505 4.624 4.120 -0.001 0.000 0.290 111 V C 0.106 176.291 176.094 0.151 0.000 1.030 111 V CA -0.815 61.593 62.300 0.180 0.000 0.881 111 V CB 1.646 33.611 31.823 0.238 0.000 0.983 111 V HN 0.708 nan 8.190 nan 0.000 0.445 112 K N 3.470 123.968 120.400 0.164 0.000 2.358 112 K HA 0.542 4.861 4.320 -0.001 0.000 0.260 112 K C -1.241 175.481 176.600 0.203 0.000 0.956 112 K CA -0.373 56.016 56.287 0.169 0.000 0.834 112 K CB 1.441 34.034 32.500 0.156 0.000 1.102 112 K HN 0.795 nan 8.250 nan 0.000 0.431 113 c N 4.248 122.941 118.600 0.155 0.000 2.281 113 c HA 0.610 5.180 4.570 -0.001 0.000 0.325 113 c C -0.279 173.900 174.090 0.147 0.000 1.282 113 c CA -0.272 56.135 56.329 0.130 0.000 1.640 113 c CB -0.455 42.114 42.510 0.098 0.000 2.288 113 c HN 0.835 nan 8.230 nan 0.000 0.507 114 S N 4.934 120.722 115.700 0.147 0.000 2.503 114 S HA 0.841 5.311 4.470 -0.001 0.000 0.301 114 S C -1.094 173.569 174.600 0.106 0.000 1.087 114 S CA -0.618 57.665 58.200 0.138 0.000 1.042 114 S CB 1.557 64.859 63.200 0.169 0.000 1.043 114 S HN 0.740 nan 8.310 nan 0.000 0.489 115 V N 1.622 121.599 119.914 0.106 0.000 2.407 115 V HA 0.789 4.909 4.120 -0.001 0.000 0.291 115 V C 0.401 176.552 176.094 0.095 0.000 1.018 115 V CA -0.703 61.666 62.300 0.114 0.000 0.842 115 V CB 0.780 32.720 31.823 0.196 0.000 0.996 115 V HN 1.210 nan 8.190 nan 0.000 0.426 116 A N 2.771 125.639 122.820 0.081 0.000 2.279 116 A HA 0.677 4.996 4.320 -0.001 0.000 0.303 116 A C 0.301 177.943 177.584 0.096 0.000 1.108 116 A CA -0.359 51.720 52.037 0.070 0.000 0.830 116 A CB 0.162 19.193 19.000 0.052 0.000 1.106 116 A HN 0.974 nan 8.150 nan 0.000 0.493 117 D N -0.350 120.104 120.400 0.090 0.000 2.697 117 D HA -0.126 4.513 4.640 -0.001 0.000 0.235 117 D C -0.350 176.058 176.300 0.180 0.000 1.167 117 D CA 1.023 55.094 54.000 0.118 0.000 0.656 117 D CB -1.660 39.192 40.800 0.086 0.000 1.025 117 D HN 0.264 nan 8.370 nan 0.000 0.419 118 V N 0.511 120.546 119.914 0.201 0.000 2.617 118 V HA 0.557 4.677 4.120 -0.001 0.000 0.298 118 V C -0.122 176.150 176.094 0.298 0.000 1.048 118 V CA -0.475 61.972 62.300 0.247 0.000 0.964 118 V CB 1.821 33.758 31.823 0.189 0.000 1.004 118 V HN 0.280 nan 8.190 nan 0.000 0.466 119 Y N 6.197 126.602 120.300 0.176 0.000 2.348 119 Y HA 0.513 5.062 4.550 -0.001 0.000 0.321 119 Y C -2.882 173.104 175.900 0.144 0.000 1.163 119 Y CA -1.901 56.311 58.100 0.186 0.000 1.070 119 Y CB 2.726 41.335 38.460 0.248 0.000 1.250 119 Y HN 0.470 nan 8.280 nan 0.000 0.425 120 P HA 0.165 nan 4.420 nan 0.000 0.297 120 P C 0.469 177.545 177.300 -0.373 0.000 1.331 120 P CA -0.333 62.193 63.100 -0.956 0.000 0.803 120 P CB 0.515 31.660 31.700 -0.926 0.000 0.929 121 F N 3.864 123.678 119.950 -0.226 0.000 2.269 121 F HA -0.146 4.381 4.527 -0.001 0.000 0.301 121 F C 1.368 177.103 175.800 -0.109 0.000 1.082 121 F CA 1.306 59.197 58.000 -0.182 0.000 1.360 121 F CB -1.259 37.602 39.000 -0.231 0.000 1.041 121 F HN 0.220 nan 8.300 nan 0.000 0.512 122 D N -0.002 119.978 120.400 -0.700 0.000 2.378 122 D HA -0.147 4.493 4.640 -0.001 0.000 0.222 122 D C 1.267 177.521 176.300 -0.076 0.000 0.980 122 D CA 0.358 54.161 54.000 -0.330 0.000 0.907 122 D CB -0.389 40.141 40.800 -0.450 0.000 0.899 122 D HN 0.325 nan 8.370 nan 0.000 0.527 123 R N 0.033 120.482 120.500 -0.085 0.000 2.362 123 R HA 0.228 4.568 4.340 -0.001 0.000 0.227 123 R C 0.214 176.574 176.300 0.100 0.000 0.905 123 R CA -0.485 55.610 56.100 -0.008 0.000 1.067 123 R CB -0.049 30.204 30.300 -0.080 0.000 1.078 123 R HN 0.229 nan 8.270 nan 0.000 0.516 124 L N 1.258 122.571 121.223 0.149 0.000 2.312 124 L HA 0.286 4.626 4.340 -0.001 0.000 0.281 124 L C -0.290 176.795 176.870 0.358 0.000 1.070 124 L CA 0.030 54.988 54.840 0.196 0.000 0.805 124 L CB 1.122 43.290 42.059 0.181 0.000 1.174 124 L HN -0.023 nan 8.230 nan 0.000 0.434 125 E N 5.100 125.459 120.200 0.265 0.000 2.234 125 E HA 0.479 4.829 4.350 -0.001 0.000 0.266 125 E C -1.551 175.167 176.600 0.196 0.000 0.877 125 E CA -0.591 55.945 56.400 0.225 0.000 0.758 125 E CB 1.358 31.201 29.700 0.238 0.000 1.170 125 E HN 0.649 nan 8.360 nan 0.000 0.415 126 I N 3.625 124.298 120.570 0.172 0.000 2.389 126 I HA 0.314 4.484 4.170 -0.001 0.000 0.288 126 I C -0.796 175.372 176.117 0.084 0.000 0.999 126 I CA -0.903 60.490 61.300 0.154 0.000 1.129 126 I CB 1.594 39.716 38.000 0.203 0.000 1.288 126 I HN 0.356 nan 8.210 nan 0.000 0.444 127 D N 6.029 126.473 120.400 0.074 0.000 2.185 127 D HA 0.561 5.201 4.640 -0.001 0.000 0.247 127 D C -0.919 175.404 176.300 0.037 0.000 1.027 127 D CA -0.268 53.758 54.000 0.044 0.000 0.861 127 D CB 2.744 43.567 40.800 0.040 0.000 1.202 127 D HN 0.186 nan 8.370 nan 0.000 0.453 128 L N 2.767 124.001 121.223 0.019 0.000 2.349 128 L HA 0.466 4.805 4.340 -0.001 0.000 0.278 128 L C -1.697 175.162 176.870 -0.018 0.000 0.996 128 L CA -0.429 54.414 54.840 0.006 0.000 0.825 128 L CB 1.109 43.175 42.059 0.010 0.000 1.243 128 L HN 0.239 nan 8.230 nan 0.000 0.412 129 L N 4.418 125.627 121.223 -0.023 0.000 2.333 129 L HA 0.622 4.962 4.340 -0.001 0.000 0.269 129 L C -0.538 176.291 176.870 -0.069 0.000 1.010 129 L CA -0.492 54.329 54.840 -0.032 0.000 0.818 129 L CB 1.885 43.938 42.059 -0.011 0.000 1.306 129 L HN 0.481 nan 8.230 nan 0.000 0.430 130 K N 1.301 121.645 120.400 -0.092 0.000 2.535 130 K HA 0.613 4.933 4.320 -0.001 0.000 0.253 130 K C 0.411 176.924 176.600 -0.146 0.000 0.953 130 K CA 0.246 56.446 56.287 -0.144 0.000 0.863 130 K CB 1.037 33.386 32.500 -0.253 0.000 1.111 130 K HN 0.730 nan 8.250 nan 0.000 0.431 131 G N 4.186 112.917 108.800 -0.115 0.000 2.591 131 G HA2 -0.431 3.529 3.960 -0.001 0.000 0.298 131 G HA3 -0.431 3.529 3.960 -0.001 0.000 0.298 131 G C 0.286 175.132 174.900 -0.090 0.000 1.195 131 G CA 0.749 45.774 45.100 -0.124 0.000 0.989 131 G HN 0.859 nan 8.290 nan 0.000 0.551 132 D N -0.133 120.203 120.400 -0.106 0.000 2.339 132 D HA 0.257 4.896 4.640 -0.001 0.000 0.217 132 D C 0.629 177.015 176.300 0.144 0.000 1.050 132 D CA 0.341 54.346 54.000 0.009 0.000 0.856 132 D CB -0.030 40.787 40.800 0.027 0.000 0.922 132 D HN 0.524 nan 8.370 nan 0.000 0.518 133 H N 0.581 119.625 119.070 -0.045 0.000 2.527 133 H HA 0.360 4.915 4.556 -0.001 0.000 0.321 133 H C -0.492 174.801 175.328 -0.058 0.000 1.087 133 H CA -1.471 54.547 56.048 -0.051 0.000 1.337 133 H CB 1.124 30.845 29.762 -0.068 0.000 1.440 133 H HN 0.085 nan 8.280 nan 0.000 0.490 134 L N 3.523 124.782 121.223 0.061 0.000 2.278 134 L HA 0.147 4.487 4.340 -0.001 0.000 0.287 134 L C 0.815 177.680 176.870 -0.007 0.000 1.072 134 L CA 0.307 55.155 54.840 0.014 0.000 0.819 134 L CB 0.284 42.343 42.059 0.001 0.000 1.176 134 L HN 0.705 nan 8.230 nan 0.000 0.435 135 M N 3.050 122.635 119.600 -0.024 0.000 2.248 135 M HA 0.094 4.574 4.480 -0.001 0.000 0.265 135 M C 0.553 176.835 176.300 -0.030 0.000 1.079 135 M CA 1.047 56.320 55.300 -0.044 0.000 1.150 135 M CB 0.154 32.696 32.600 -0.096 0.000 1.366 135 M HN 0.572 nan 8.290 nan 0.000 0.433 136 K N -0.396 119.991 120.400 -0.020 0.000 2.562 136 K HA 0.295 4.615 4.320 -0.001 0.000 0.267 136 K C -1.661 174.932 176.600 -0.011 0.000 0.938 136 K CA -0.238 56.041 56.287 -0.015 0.000 0.840 136 K CB 2.325 34.822 32.500 -0.005 0.000 1.390 136 K HN -0.171 nan 8.250 nan 0.000 0.428 137 S N 2.116 117.803 115.700 -0.021 0.000 2.659 137 S HA 0.272 4.741 4.470 -0.001 0.000 0.312 137 S C -1.539 173.024 174.600 -0.062 0.000 1.114 137 S CA -0.513 57.674 58.200 -0.023 0.000 1.063 137 S CB 1.334 64.523 63.200 -0.019 0.000 0.996 137 S HN 0.533 nan 8.310 nan 0.000 0.478 138 Q N 3.044 122.794 119.800 -0.082 0.000 2.293 138 Q HA 0.554 4.893 4.340 -0.001 0.000 0.261 138 Q C -0.752 175.044 176.000 -0.341 0.000 0.960 138 Q CA -0.271 55.398 55.803 -0.224 0.000 0.882 138 Q CB 1.225 29.844 28.738 -0.199 0.000 1.275 138 Q HN 0.736 nan 8.270 nan 0.000 0.445 139 E N 2.867 122.773 120.200 -0.491 0.000 2.369 139 E HA 0.519 4.868 4.350 -0.001 0.000 0.270 139 E C -1.383 174.823 176.600 -0.656 0.000 0.909 139 E CA -0.789 55.376 56.400 -0.391 0.000 0.775 139 E CB 1.037 30.644 29.700 -0.155 0.000 1.270 139 E HN 0.549 nan 8.360 nan 0.000 0.445 140 F N 1.884 121.893 119.950 0.099 0.000 2.482 140 F HA 0.337 4.863 4.527 -0.001 0.000 0.331 140 F C -0.148 175.712 175.800 0.100 0.000 1.115 140 F CA -1.043 57.048 58.000 0.152 0.000 0.955 140 F CB 1.038 40.231 39.000 0.322 0.000 1.136 140 F HN 0.218 nan 8.300 nan 0.000 0.452 141 L N 2.479 123.835 121.223 0.222 0.000 2.410 141 L HA 0.100 4.440 4.340 -0.001 0.000 0.273 141 L C 0.624 177.551 176.870 0.096 0.000 1.152 141 L CA 0.033 54.943 54.840 0.117 0.000 0.855 141 L CB 0.333 42.441 42.059 0.082 0.000 1.129 141 L HN 0.692 nan 8.230 nan 0.000 0.463 142 E N 2.610 122.820 120.200 0.016 0.000 2.244 142 E HA -0.103 4.246 4.350 -0.001 0.000 0.243 142 E C -0.615 175.964 176.600 -0.034 0.000 1.250 142 E CA 0.719 57.090 56.400 -0.048 0.000 0.988 142 E CB -0.249 29.422 29.700 -0.048 0.000 1.095 142 E HN 0.409 nan 8.360 nan 0.000 0.454 143 D N 0.961 121.336 120.400 -0.042 0.000 3.198 143 D HA 0.155 4.795 4.640 -0.001 0.000 0.237 143 D C 0.138 176.476 176.300 0.063 0.000 1.468 143 D CA 0.081 54.086 54.000 0.008 0.000 0.948 143 D CB -0.060 40.771 40.800 0.052 0.000 1.479 143 D HN 0.310 nan 8.370 nan 0.000 0.611 144 A N 2.206 124.987 122.820 -0.065 0.000 2.010 144 A HA 0.266 4.586 4.320 -0.001 0.000 0.204 144 A C 1.252 178.928 177.584 0.154 0.000 1.364 144 A CA 2.331 54.401 52.037 0.056 0.000 0.622 144 A CB -0.129 18.786 19.000 -0.142 0.000 0.983 144 A HN 0.636 nan 8.150 nan 0.000 0.491 145 D N -6.355 114.094 120.400 0.081 0.000 1.707 145 D HA 0.061 4.701 4.640 -0.001 0.000 0.835 145 D C 0.698 177.013 176.300 0.025 0.000 0.337 145 D CA 0.249 54.283 54.000 0.056 0.000 1.351 145 D CB 0.207 41.049 40.800 0.070 0.000 0.996 145 D HN 0.395 nan 8.370 nan 0.000 0.370 146 R N -0.744 119.773 120.500 0.028 0.000 3.720 146 R HA 0.395 4.735 4.340 -0.001 0.000 0.258 146 R C -1.282 174.994 176.300 -0.040 0.000 1.014 146 R CA -0.659 55.426 56.100 -0.026 0.000 0.849 146 R CB 0.551 30.811 30.300 -0.067 0.000 1.669 146 R HN -0.106 nan 8.270 nan 0.000 0.399 147 K N 1.982 122.236 120.400 -0.244 0.000 2.334 147 K HA 0.396 4.716 4.320 -0.001 0.000 0.265 147 K C -0.754 175.330 176.600 -0.860 0.000 1.039 147 K CA -0.203 55.698 56.287 -0.643 0.000 0.920 147 K CB 1.405 33.296 32.500 -1.016 0.000 1.160 147 K HN 0.732 nan 8.250 nan 0.000 0.451 148 S N 1.456 116.913 115.700 -0.404 0.000 2.578 148 S HA 0.405 4.875 4.470 -0.001 0.000 0.272 148 S C -1.135 173.632 174.600 0.279 0.000 1.145 148 S CA -1.075 57.061 58.200 -0.107 0.000 0.835 148 S CB 0.753 63.926 63.200 -0.044 0.000 1.104 148 S HN 0.208 nan 8.310 nan 0.000 0.458 149 L N 2.224 123.616 121.223 0.281 0.000 2.319 149 L HA 0.612 4.951 4.340 -0.001 0.000 0.280 149 L C 0.145 177.116 176.870 0.169 0.000 1.099 149 L CA 0.671 55.676 54.840 0.275 0.000 0.828 149 L CB 0.382 42.564 42.059 0.205 0.000 1.150 149 L HN 0.678 nan 8.230 nan 0.000 0.442 150 E N 1.584 121.877 120.200 0.155 0.000 2.277 150 E HA 0.499 4.848 4.350 -0.001 0.000 0.266 150 E C -0.827 175.760 176.600 -0.021 0.000 0.901 150 E CA -0.567 55.843 56.400 0.017 0.000 0.782 150 E CB 1.998 31.634 29.700 -0.106 0.000 1.228 150 E HN 0.352 nan 8.360 nan 0.000 0.424 151 T N 2.782 117.294 114.554 -0.070 0.000 2.758 151 T HA 0.408 4.757 4.350 -0.001 0.000 0.285 151 T C -0.131 174.491 174.700 -0.131 0.000 0.981 151 T CA -0.726 61.345 62.100 -0.049 0.000 0.965 151 T CB 0.787 69.648 68.868 -0.012 0.000 0.927 151 T HN -0.001 nan 8.240 nan 0.000 0.448 152 K N 2.049 122.368 120.400 -0.136 0.000 2.328 152 K HA 0.798 5.118 4.320 -0.001 0.000 0.246 152 K C -0.343 176.279 176.600 0.037 0.000 0.955 152 K CA -0.772 55.395 56.287 -0.200 0.000 0.817 152 K CB 2.252 34.384 32.500 -0.614 0.000 1.208 152 K HN 0.758 nan 8.250 nan 0.000 0.432 153 S N 0.483 116.274 115.700 0.151 0.000 2.638 153 S HA 0.684 5.153 4.470 -0.001 0.000 0.274 153 S C -1.239 173.493 174.600 0.220 0.000 1.157 153 S CA -0.993 57.319 58.200 0.187 0.000 0.826 153 S CB 1.547 64.822 63.200 0.125 0.000 1.139 153 S HN 0.564 nan 8.310 nan 0.000 0.474 154 L N 0.006 121.326 121.223 0.162 0.000 2.401 154 L HA 0.764 5.104 4.340 -0.001 0.000 0.266 154 L C -1.437 175.493 176.870 0.100 0.000 0.991 154 L CA -0.357 54.553 54.840 0.116 0.000 0.818 154 L CB 1.941 44.060 42.059 0.100 0.000 1.321 154 L HN 0.917 nan 8.230 nan 0.000 0.413 155 E N 3.321 123.570 120.200 0.081 0.000 2.272 155 E HA 0.598 4.948 4.350 -0.001 0.000 0.269 155 E C -1.776 174.873 176.600 0.081 0.000 0.877 155 E CA -0.665 55.785 56.400 0.084 0.000 0.755 155 E CB 3.285 33.028 29.700 0.070 0.000 1.192 155 E HN 0.414 nan 8.360 nan 0.000 0.422 156 V N 1.975 121.954 119.914 0.108 0.000 2.932 156 V HA 0.484 4.603 4.120 -0.001 0.000 0.307 156 V C -1.344 174.864 176.094 0.190 0.000 1.147 156 V CA -0.230 62.145 62.300 0.125 0.000 0.951 156 V CB 2.557 34.442 31.823 0.104 0.000 1.031 156 V HN 0.712 nan 8.190 nan 0.000 0.426 157 T N 7.064 121.726 114.554 0.181 0.000 2.807 157 T HA 0.812 5.162 4.350 -0.001 0.000 0.279 157 T C -0.948 173.916 174.700 0.274 0.000 0.993 157 T CA -0.127 62.079 62.100 0.177 0.000 0.970 157 T CB 1.005 69.923 68.868 0.082 0.000 0.950 157 T HN 0.781 nan 8.240 nan 0.000 0.441 158 F N -0.747 119.220 119.950 0.028 0.000 2.685 158 F HA 0.783 5.310 4.527 0.000 0.000 0.315 158 F C -0.816 175.001 175.800 0.028 0.000 1.126 158 F CA -1.200 56.818 58.000 0.029 0.000 0.950 158 F CB 0.911 39.931 39.000 0.034 0.000 1.360 158 F HN 0.280 nan 8.300 nan 0.000 0.469 159 T N 2.964 117.539 114.554 0.036 0.000 2.788 159 T HA 0.498 4.847 4.350 -0.001 0.000 0.296 159 T C -2.725 171.984 174.700 0.015 0.000 1.009 159 T CA -1.153 60.903 62.100 -0.072 0.000 0.949 159 T CB 1.057 69.928 68.868 0.006 0.000 0.946 159 T HN 0.336 nan 8.240 nan 0.000 0.453 160 P HA 0.231 nan 4.420 nan 0.000 0.269 160 P C -0.477 176.863 177.300 0.068 0.000 1.209 160 P CA -0.496 62.636 63.100 0.054 0.000 0.776 160 P CB 0.446 32.127 31.700 -0.032 0.000 0.876 161 V N 0.388 120.360 119.914 0.097 0.000 2.881 161 V HA 0.334 4.454 4.120 -0.001 0.000 0.316 161 V C 1.296 177.418 176.094 0.047 0.000 1.070 161 V CA -0.677 61.661 62.300 0.063 0.000 0.976 161 V CB 1.361 33.224 31.823 0.066 0.000 1.038 161 V HN 0.310 nan 8.190 nan 0.000 0.446 162 I N 2.061 122.649 120.570 0.031 0.000 2.335 162 I HA -0.194 3.976 4.170 -0.001 0.000 0.251 162 I C 2.418 178.542 176.117 0.012 0.000 1.129 162 I CA 2.162 63.474 61.300 0.019 0.000 1.402 162 I CB -0.332 37.677 38.000 0.014 0.000 1.069 162 I HN 1.029 nan 8.210 nan 0.000 0.424 163 E N -1.045 119.164 120.200 0.016 0.000 2.511 163 E HA -0.158 4.192 4.350 -0.001 0.000 0.196 163 E C 0.836 177.439 176.600 0.004 0.000 1.066 163 E CA 0.528 56.932 56.400 0.006 0.000 0.871 163 E CB -0.346 29.356 29.700 0.004 0.000 0.863 163 E HN 0.427 nan 8.360 nan 0.000 0.520 164 D N 1.145 121.559 120.400 0.023 0.000 2.363 164 D HA 0.034 4.673 4.640 -0.001 0.000 0.226 164 D C 0.642 176.949 176.300 0.012 0.000 1.020 164 D CA 0.143 54.161 54.000 0.030 0.000 0.892 164 D CB 0.015 40.873 40.800 0.096 0.000 0.900 164 D HN 0.362 nan 8.370 nan 0.000 0.531 165 I N -0.026 120.542 120.570 -0.004 0.000 2.668 165 I HA 0.074 4.243 4.170 -0.001 0.000 0.285 165 I C 1.427 177.527 176.117 -0.028 0.000 1.168 165 I CA 0.768 62.052 61.300 -0.026 0.000 1.424 165 I CB 0.354 38.328 38.000 -0.044 0.000 1.377 165 I HN 0.269 nan 8.210 nan 0.000 0.560 166 G N 5.356 114.138 108.800 -0.031 0.000 2.205 166 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.261 166 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.261 166 G C 0.442 175.327 174.900 -0.025 0.000 0.980 166 G CA 0.114 45.196 45.100 -0.029 0.000 0.632 166 G HN 0.612 nan 8.290 nan 0.000 0.533 167 K N 0.253 120.639 120.400 -0.023 0.000 2.219 167 K HA 0.504 4.823 4.320 -0.001 0.000 0.258 167 K C 0.741 177.327 176.600 -0.024 0.000 1.008 167 K CA 0.149 56.416 56.287 -0.033 0.000 0.928 167 K CB 1.562 34.033 32.500 -0.048 0.000 0.983 167 K HN 0.549 nan 8.250 nan 0.000 0.484 168 V N 0.261 120.156 119.914 -0.032 0.000 2.435 168 V HA 0.406 4.526 4.120 -0.001 0.000 0.290 168 V C -0.287 175.791 176.094 -0.026 0.000 1.030 168 V CA -1.005 61.282 62.300 -0.022 0.000 0.881 168 V CB 1.211 33.021 31.823 -0.021 0.000 0.983 168 V HN 0.567 nan 8.190 nan 0.000 0.445 169 L N 5.612 126.830 121.223 -0.009 0.000 2.264 169 L HA 0.675 5.014 4.340 -0.001 0.000 0.289 169 L C -0.403 176.463 176.870 -0.007 0.000 1.044 169 L CA -0.456 54.377 54.840 -0.011 0.000 0.807 169 L CB 1.619 43.692 42.059 0.024 0.000 1.192 169 L HN 0.830 nan 8.230 nan 0.000 0.425 170 V N 5.282 125.189 119.914 -0.012 0.000 2.487 170 V HA 0.385 4.504 4.120 -0.001 0.000 0.298 170 V C -0.807 175.292 176.094 0.008 0.000 1.028 170 V CA -0.591 61.708 62.300 -0.002 0.000 0.860 170 V CB 1.667 33.488 31.823 -0.003 0.000 0.991 170 V HN 0.905 nan 8.190 nan 0.000 0.427 171 c N 8.208 126.818 118.600 0.016 0.000 2.251 171 c HA 0.661 5.231 4.570 -0.001 0.000 0.323 171 c C 0.035 174.149 174.090 0.040 0.000 1.241 171 c CA -0.558 55.791 56.329 0.033 0.000 1.601 171 c CB -0.099 42.433 42.510 0.037 0.000 2.251 171 c HN 1.076 nan 8.230 nan 0.000 0.488 172 R N 4.630 125.162 120.500 0.053 0.000 2.387 172 R HA 0.674 5.014 4.340 -0.001 0.000 0.314 172 R C -0.717 175.648 176.300 0.109 0.000 0.958 172 R CA -0.120 56.020 56.100 0.066 0.000 0.846 172 R CB 1.419 31.750 30.300 0.050 0.000 1.147 172 R HN 0.847 nan 8.270 nan 0.000 0.447 173 A N 4.972 127.886 122.820 0.158 0.000 2.287 173 A HA 0.444 4.763 4.320 -0.001 0.000 0.317 173 A C -0.907 176.850 177.584 0.290 0.000 1.220 173 A CA -0.755 51.436 52.037 0.257 0.000 0.835 173 A CB 0.820 20.047 19.000 0.378 0.000 1.180 173 A HN 0.719 nan 8.150 nan 0.000 0.500 174 K N 1.986 122.456 120.400 0.117 0.000 2.358 174 K HA 0.493 4.812 4.320 -0.001 0.000 0.260 174 K C -1.554 174.870 176.600 -0.295 0.000 0.956 174 K CA -0.625 55.606 56.287 -0.092 0.000 0.834 174 K CB 2.164 34.558 32.500 -0.176 0.000 1.102 174 K HN 0.471 nan 8.250 nan 0.000 0.431 175 L N 3.883 124.801 121.223 -0.510 0.000 2.277 175 L HA 0.258 4.598 4.340 -0.001 0.000 0.284 175 L C -0.799 175.828 176.870 -0.405 0.000 1.028 175 L CA -0.401 54.109 54.840 -0.549 0.000 0.835 175 L CB 0.218 41.691 42.059 -0.977 0.000 1.215 175 L HN 0.582 nan 8.230 nan 0.000 0.425 176 H N 5.691 124.661 119.070 -0.167 0.000 2.970 176 H HA 0.279 4.834 4.556 -0.001 0.000 0.226 176 H C 0.336 175.587 175.328 -0.128 0.000 1.909 176 H CA 0.031 56.007 56.048 -0.120 0.000 1.388 176 H CB -0.565 29.150 29.762 -0.078 0.000 1.773 176 H HN 0.610 nan 8.280 nan 0.000 0.559 177 I N -3.160 117.352 120.570 -0.095 0.000 3.210 177 I HA 0.344 4.514 4.170 -0.001 0.000 0.316 177 I C 0.308 176.379 176.117 -0.077 0.000 1.067 177 I CA -1.024 60.219 61.300 -0.095 0.000 1.047 177 I CB 1.217 39.125 38.000 -0.153 0.000 1.352 177 I HN -0.049 nan 8.210 nan 0.000 0.565 178 D N 2.725 123.087 120.400 -0.062 0.000 2.713 178 D HA 0.020 4.660 4.640 -0.001 0.000 0.229 178 D C 0.209 176.466 176.300 -0.072 0.000 1.136 178 D CA 0.041 54.012 54.000 -0.048 0.000 1.010 178 D CB -0.436 40.350 40.800 -0.024 0.000 1.084 178 D HN 0.609 nan 8.370 nan 0.000 0.495 179 E N 1.645 121.785 120.200 -0.101 0.000 3.593 179 E HA -0.275 4.075 4.350 -0.001 0.000 0.311 179 E C -0.457 176.084 176.600 -0.099 0.000 0.834 179 E CA 0.624 56.952 56.400 -0.120 0.000 1.014 179 E CB 0.364 30.006 29.700 -0.096 0.000 1.006 179 E HN 0.366 nan 8.360 nan 0.000 0.521 180 M N 4.984 124.513 119.600 -0.119 0.000 3.307 180 M HA 0.066 4.545 4.480 -0.001 0.000 0.222 180 M C -0.394 175.851 176.300 -0.091 0.000 1.243 180 M CA 0.148 55.385 55.300 -0.106 0.000 1.270 180 M CB -0.321 32.199 32.600 -0.133 0.000 1.187 180 M HN 0.707 nan 8.290 nan 0.000 0.598 181 D N -0.428 119.930 120.400 -0.070 0.000 4.570 181 D HA -0.313 4.327 4.640 -0.001 0.000 0.219 181 D C 1.101 177.373 176.300 -0.047 0.000 0.595 181 D CA 2.581 56.550 54.000 -0.053 0.000 1.484 181 D CB -0.918 39.853 40.800 -0.048 0.000 0.932 181 D HN 0.547 nan 8.370 nan 0.000 0.407 182 S N -0.696 114.977 115.700 -0.044 0.000 2.345 182 S HA 0.012 4.481 4.470 -0.001 0.000 0.219 182 S C 0.688 175.273 174.600 -0.025 0.000 1.031 182 S CA 0.715 58.898 58.200 -0.028 0.000 0.984 182 S CB 0.034 63.223 63.200 -0.019 0.000 0.874 182 S HN 0.308 nan 8.310 nan 0.000 0.451 183 V N 4.825 124.718 119.914 -0.035 0.000 2.810 183 V HA -0.064 4.056 4.120 -0.001 0.000 0.290 183 V C -2.193 173.871 176.094 -0.051 0.000 1.029 183 V CA -0.463 61.817 62.300 -0.033 0.000 1.219 183 V CB -1.050 30.717 31.823 -0.094 0.000 0.829 183 V HN 0.297 nan 8.190 nan 0.000 0.457 184 P HA -0.047 nan 4.420 nan 0.000 0.257 184 P C 0.821 178.180 177.300 0.099 0.000 1.162 184 P CA 0.686 63.829 63.100 0.072 0.000 0.762 184 P CB 0.481 32.250 31.700 0.115 0.000 0.753 185 T N 1.944 116.529 114.554 0.051 0.000 3.023 185 T HA 0.139 4.488 4.350 -0.001 0.000 0.249 185 T C 0.336 175.105 174.700 0.114 0.000 1.050 185 T CA 0.379 62.472 62.100 -0.012 0.000 1.088 185 T CB 0.272 69.081 68.868 -0.099 0.000 0.946 185 T HN 0.082 nan 8.240 nan 0.000 0.480 186 V N 2.243 122.257 119.914 0.167 0.000 2.531 186 V HA 0.626 4.745 4.120 -0.001 0.000 0.301 186 V C -0.534 175.637 176.094 0.128 0.000 1.034 186 V CA -1.004 61.402 62.300 0.176 0.000 0.865 186 V CB 1.816 33.676 31.823 0.062 0.000 0.995 186 V HN 0.184 nan 8.190 nan 0.000 0.424 187 R N 3.449 124.009 120.500 0.100 0.000 2.750 187 R HA 0.763 5.103 4.340 -0.001 0.000 0.281 187 R C -1.015 175.274 176.300 -0.018 0.000 0.972 187 R CA -0.747 55.305 56.100 -0.080 0.000 0.912 187 R CB 2.636 32.712 30.300 -0.373 0.000 1.187 187 R HN 0.907 nan 8.270 nan 0.000 0.464 188 Q N 0.758 120.539 119.800 -0.033 0.000 2.511 188 Q HA 0.802 5.142 4.340 -0.001 0.000 0.289 188 Q C -1.866 174.120 176.000 -0.023 0.000 1.021 188 Q CA -1.224 54.574 55.803 -0.010 0.000 0.785 188 Q CB 2.321 31.062 28.738 0.006 0.000 1.472 188 Q HN 0.579 nan 8.270 nan 0.000 0.411 189 A N 1.178 123.990 122.820 -0.013 0.000 2.371 189 A HA 0.763 5.082 4.320 -0.001 0.000 0.311 189 A C -1.065 176.512 177.584 -0.012 0.000 1.068 189 A CA -0.645 51.380 52.037 -0.020 0.000 0.744 189 A CB 1.928 20.911 19.000 -0.027 0.000 1.239 189 A HN 0.453 nan 8.150 nan 0.000 0.435 190 V N 1.419 121.325 119.914 -0.014 0.000 2.769 190 V HA 0.726 4.845 4.120 -0.001 0.000 0.312 190 V C -0.453 175.637 176.094 -0.007 0.000 1.061 190 V CA -0.714 61.581 62.300 -0.009 0.000 0.931 190 V CB 2.023 33.840 31.823 -0.010 0.000 1.010 190 V HN 0.939 nan 8.190 nan 0.000 0.433 191 K N 2.629 123.029 120.400 -0.000 0.000 2.637 191 K HA 0.431 4.751 4.320 -0.001 0.000 0.248 191 K C -0.651 175.954 176.600 0.009 0.000 0.971 191 K CA -0.263 56.028 56.287 0.007 0.000 0.858 191 K CB 1.464 33.975 32.500 0.018 0.000 1.170 191 K HN 0.741 nan 8.250 nan 0.000 0.443 192 E N 3.852 124.053 120.200 0.002 0.000 2.316 192 E HA 0.168 4.518 4.350 -0.001 0.000 0.275 192 E C -0.399 176.203 176.600 0.004 0.000 1.029 192 E CA -0.318 56.081 56.400 -0.003 0.000 0.871 192 E CB 0.745 30.438 29.700 -0.011 0.000 1.022 192 E HN 0.451 nan 8.360 nan 0.000 0.418 193 L N 3.525 124.752 121.223 0.008 0.000 2.313 193 L HA 0.128 4.468 4.340 -0.001 0.000 0.282 193 L C 0.118 176.976 176.870 -0.021 0.000 1.092 193 L CA -0.366 54.485 54.840 0.019 0.000 0.831 193 L CB 0.449 42.539 42.059 0.051 0.000 1.159 193 L HN 0.414 nan 8.230 nan 0.000 0.442 194 Q N 3.614 123.390 119.800 -0.041 0.000 2.398 194 Q HA 0.364 4.703 4.340 -0.001 0.000 0.251 194 Q C -1.131 174.759 176.000 -0.182 0.000 0.999 194 Q CA -0.334 55.379 55.803 -0.151 0.000 0.874 194 Q CB 1.412 30.037 28.738 -0.189 0.000 1.215 194 Q HN 0.423 nan 8.270 nan 0.000 0.470 195 V N 5.638 125.442 119.914 -0.183 0.000 2.481 195 V HA 0.374 4.494 4.120 -0.001 0.000 0.286 195 V C -0.625 175.341 176.094 -0.212 0.000 1.042 195 V CA -0.562 61.676 62.300 -0.104 0.000 0.928 195 V CB 0.654 32.459 31.823 -0.030 0.000 0.986 195 V HN 0.688 nan 8.190 nan 0.000 0.462 196 Y N 3.507 123.806 120.300 -0.002 0.000 2.387 196 Y HA 0.539 5.089 4.550 -0.000 0.000 0.330 196 Y C 0.289 176.186 175.900 -0.005 0.000 1.133 196 Y CA -0.576 57.522 58.100 -0.004 0.000 1.152 196 Y CB 1.645 40.100 38.460 -0.007 0.000 1.215 196 Y HN 0.481 nan 8.280 nan 0.000 0.466 197 I N 1.845 122.516 120.570 0.168 0.000 2.396 197 I HA 0.231 4.401 4.170 -0.001 0.000 0.292 197 I C -0.449 175.721 176.117 0.088 0.000 0.999 197 I CA -0.190 61.164 61.300 0.091 0.000 1.310 197 I CB 0.748 38.783 38.000 0.058 0.000 1.404 197 I HN 0.558 nan 8.210 nan 0.000 0.496 198 S N 8.748 124.480 115.700 0.053 0.000 2.411 198 S HA 0.340 4.810 4.470 -0.001 0.000 0.304 198 S C -1.703 172.911 174.600 0.023 0.000 1.098 198 S CA -0.933 57.286 58.200 0.031 0.000 1.068 198 S CB 0.077 63.287 63.200 0.017 0.000 1.032 198 S HN 0.560 nan 8.310 nan 0.000 0.511 199 P HA 0.000 nan 4.420 nan 0.000 0.216 199 P CA 0.000 63.110 63.100 0.017 0.000 0.800 199 P CB 0.000 31.713 31.700 0.022 0.000 0.726