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 2izz_1_E DATA FIRST_RESID 1 DATA SEQUENCE MSVGFIGAGQ LAFALAKGFT AAGVLAAHKI MASSPDMDLA TVSALRKMGV DATA SEQUENCE KLTPHNKETV QHSDVLFLAV KPHIIPFILD EIGADIEDRH IVVSCAAGVT DATA SEQUENCE ISSIEKKLSA FRPAPRVIRC MTNTPVVVRE GATVYATGTH AQVEDGRLME DATA SEQUENCE QLLSSVGFCT EVEEDLIDAV TGLSGSGPAY AFTALDALAD GGVKMGLPRR DATA SEQUENCE LAVRLGAQAL LGAAKMLLHS EQHPGQLKDN VSSPGGATIH ALHVLESGGF DATA SEQUENCE RSLLINAVEA SCIRTRELQS MA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.227 176.300 -0.122 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.112 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.119 0.000 1.302 2 S N 1.374 116.977 115.700 -0.163 0.000 2.508 2 S HA 0.815 5.285 4.470 0.000 0.000 0.284 2 S C -0.535 174.000 174.600 -0.108 0.000 1.192 2 S CA -0.747 57.324 58.200 -0.214 0.000 1.070 2 S CB 1.900 64.764 63.200 -0.560 0.000 1.004 2 S HN 0.478 nan 8.310 nan 0.000 0.493 3 V N 1.859 121.829 119.914 0.094 0.000 2.628 3 V HA 0.860 4.980 4.120 0.000 0.000 0.306 3 V C 0.515 176.764 176.094 0.257 0.000 1.045 3 V CA -0.489 61.882 62.300 0.119 0.000 0.905 3 V CB 2.018 33.897 31.823 0.093 0.000 0.997 3 V HN 0.986 nan 8.190 nan 0.000 0.436 4 G N 2.093 110.956 108.800 0.105 0.000 2.563 4 G HA2 0.745 4.705 3.960 0.000 0.000 0.302 4 G HA3 0.745 4.705 3.960 0.000 0.000 0.302 4 G C -1.759 173.073 174.900 -0.114 0.000 1.301 4 G CA -0.435 44.729 45.100 0.108 0.000 0.965 4 G HN 0.374 nan 8.290 nan 0.000 0.480 5 F N 0.807 120.862 119.950 0.175 0.000 2.477 5 F HA 0.452 4.979 4.527 0.000 0.000 0.335 5 F C 0.398 176.256 175.800 0.096 0.000 1.130 5 F CA -0.644 57.452 58.000 0.160 0.000 0.948 5 F CB 2.164 41.224 39.000 0.100 0.000 1.154 5 F HN 0.131 nan 8.300 nan 0.000 0.439 6 I N 3.817 124.524 120.570 0.228 0.000 2.322 6 I HA 0.537 4.707 4.170 0.000 0.000 0.292 6 I C 0.441 176.652 176.117 0.157 0.000 1.060 6 I CA -0.063 61.325 61.300 0.147 0.000 1.309 6 I CB 0.293 38.343 38.000 0.083 0.000 1.415 6 I HN 0.789 nan 8.210 nan 0.000 0.492 7 G N 4.686 113.559 108.800 0.121 0.000 3.233 7 G HA2 0.139 4.099 3.960 0.000 0.000 0.686 7 G HA3 0.139 4.099 3.960 0.000 0.000 0.686 7 G C -0.526 174.423 174.900 0.081 0.000 1.153 7 G CA -0.367 44.787 45.100 0.090 0.000 0.853 7 G HN 0.902 nan 8.290 nan 0.000 0.582 8 A N 1.531 124.367 122.820 0.026 0.000 3.113 8 A HA 0.840 5.160 4.320 0.000 0.000 0.307 8 A C 1.105 178.671 177.584 -0.030 0.000 1.025 8 A CA 1.031 53.062 52.037 -0.009 0.000 1.012 8 A CB -0.039 18.957 19.000 -0.007 0.000 1.085 8 A HN 2.114 nan 8.150 nan 0.000 0.519 9 G N -1.310 107.473 108.800 -0.028 0.000 3.008 9 G HA2 0.377 4.337 3.960 0.000 0.000 0.181 9 G HA3 0.377 4.337 3.960 0.000 0.000 0.181 9 G C 0.569 175.458 174.900 -0.018 0.000 1.309 9 G CA -0.047 45.037 45.100 -0.027 0.000 1.009 9 G HN 0.134 nan 8.290 nan 0.000 0.584 10 Q N -0.973 118.823 119.800 -0.008 0.000 2.084 10 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 10 Q C 2.511 178.526 176.000 0.025 0.000 0.978 10 Q CA 0.961 56.777 55.803 0.020 0.000 0.844 10 Q CB -0.528 28.218 28.738 0.013 0.000 0.898 10 Q HN 0.344 nan 8.270 nan 0.000 0.426 11 L N 0.520 121.732 121.223 -0.018 0.000 2.072 11 L HA -0.003 4.337 4.340 0.000 0.000 0.205 11 L C 2.169 178.914 176.870 -0.208 0.000 1.079 11 L CA 1.785 56.585 54.840 -0.066 0.000 0.752 11 L CB -0.807 41.245 42.059 -0.012 0.000 0.906 11 L HN 0.123 nan 8.230 nan 0.000 0.436 12 A N -0.913 121.746 122.820 -0.267 0.000 1.902 12 A HA -0.271 4.049 4.320 0.000 0.000 0.217 12 A C 2.259 179.451 177.584 -0.653 0.000 1.181 12 A CA 1.848 53.435 52.037 -0.750 0.000 0.623 12 A CB -1.155 17.515 19.000 -0.551 0.000 0.818 12 A HN 0.511 nan 8.150 nan 0.000 0.443 13 F N 1.114 120.820 119.950 -0.407 0.000 2.069 13 F HA -0.130 4.397 4.527 0.000 0.000 0.298 13 F C 2.549 178.176 175.800 -0.289 0.000 1.113 13 F CA 1.330 59.151 58.000 -0.299 0.000 1.214 13 F CB -0.704 38.182 39.000 -0.189 0.000 0.978 13 F HN 0.254 nan 8.300 nan 0.000 0.474 14 A N 0.693 123.309 122.820 -0.340 0.000 1.865 14 A HA -0.170 4.150 4.320 0.000 0.000 0.217 14 A C 2.377 179.647 177.584 -0.524 0.000 1.191 14 A CA 2.000 53.796 52.037 -0.403 0.000 0.623 14 A CB -1.302 17.595 19.000 -0.172 0.000 0.826 14 A HN 0.513 nan 8.150 nan 0.000 0.444 15 L N -0.970 119.920 121.223 -0.554 0.000 2.046 15 L HA -0.193 4.147 4.340 0.000 0.000 0.208 15 L C 3.125 179.501 176.870 -0.823 0.000 1.077 15 L CA 1.090 55.462 54.840 -0.779 0.000 0.747 15 L CB -0.506 41.171 42.059 -0.637 0.000 0.896 15 L HN 0.462 nan 8.230 nan 0.000 0.432 16 A N -0.033 122.445 122.820 -0.570 0.000 1.898 16 A HA -0.258 4.062 4.320 0.000 0.000 0.216 16 A C 2.342 179.762 177.584 -0.273 0.000 1.181 16 A CA 1.955 53.836 52.037 -0.260 0.000 0.620 16 A CB -0.415 18.415 19.000 -0.283 0.000 0.819 16 A HN 0.310 nan 8.150 nan 0.000 0.442 17 K N -0.597 119.500 120.400 -0.505 0.000 2.057 17 K HA -0.100 4.220 4.320 0.000 0.000 0.207 17 K C 2.001 178.430 176.600 -0.285 0.000 1.049 17 K CA 1.538 57.551 56.287 -0.456 0.000 0.931 17 K CB -0.557 31.482 32.500 -0.769 0.000 0.714 17 K HN 0.369 nan 8.250 nan 0.000 0.440 18 G N 0.136 108.730 108.800 -0.342 0.000 2.421 18 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 18 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 18 G C 1.184 176.040 174.900 -0.075 0.000 1.171 18 G CA 0.579 45.536 45.100 -0.239 0.000 0.775 18 G HN 0.216 nan 8.290 nan 0.000 0.543 19 F N 2.085 121.989 119.950 -0.076 0.000 2.102 19 F HA -0.087 4.440 4.527 0.000 0.000 0.298 19 F C 3.219 179.000 175.800 -0.032 0.000 1.105 19 F CA 1.533 59.512 58.000 -0.035 0.000 1.239 19 F CB -1.230 37.767 39.000 -0.005 0.000 0.991 19 F HN 0.264 nan 8.300 nan 0.000 0.474 20 T N -1.858 112.785 114.554 0.149 0.000 2.821 20 T HA -0.071 4.279 4.350 0.000 0.000 0.267 20 T C 2.178 176.901 174.700 0.038 0.000 1.046 20 T CA 1.046 63.187 62.100 0.069 0.000 1.139 20 T CB -0.935 67.953 68.868 0.033 0.000 0.871 20 T HN 0.162 nan 8.240 nan 0.000 0.454 21 A N 1.958 124.784 122.820 0.011 0.000 1.933 21 A HA 0.347 4.667 4.320 0.000 0.000 0.218 21 A C 2.786 180.385 177.584 0.025 0.000 1.175 21 A CA 1.756 53.796 52.037 0.004 0.000 0.628 21 A CB -1.342 17.643 19.000 -0.025 0.000 0.814 21 A HN 0.763 nan 8.150 nan 0.000 0.444 22 A N -1.683 121.166 122.820 0.048 0.000 2.067 22 A HA 0.312 4.632 4.320 0.000 0.000 0.219 22 A C 2.086 179.701 177.584 0.051 0.000 1.158 22 A CA 1.580 53.653 52.037 0.060 0.000 0.661 22 A CB -1.081 17.981 19.000 0.103 0.000 0.801 22 A HN 1.966 nan 8.150 nan 0.000 0.452 23 G N -1.543 107.287 108.800 0.050 0.000 2.143 23 G HA2 -0.262 3.698 3.960 0.000 0.000 0.248 23 G HA3 -0.262 3.698 3.960 0.000 0.000 0.248 23 G C 0.991 175.905 174.900 0.024 0.000 0.991 23 G CA 0.998 46.118 45.100 0.035 0.000 0.689 23 G HN 1.637 nan 8.290 nan 0.000 0.522 24 V N -3.108 116.823 119.914 0.028 0.000 3.541 24 V HA 0.657 4.777 4.120 0.000 0.000 0.267 24 V C 0.952 177.017 176.094 -0.049 0.000 1.213 24 V CA 0.941 63.234 62.300 -0.012 0.000 1.149 24 V CB 0.578 32.390 31.823 -0.019 0.000 0.822 24 V HN 1.624 nan 8.190 nan 0.000 0.462 25 L N 0.560 121.769 121.223 -0.024 0.000 2.676 25 L HA 0.896 5.236 4.340 0.000 0.000 0.262 25 L C -0.060 176.791 176.870 -0.030 0.000 0.932 25 L CA -0.140 54.668 54.840 -0.052 0.000 0.932 25 L CB 0.555 42.569 42.059 -0.076 0.000 1.355 25 L HN 0.781 nan 8.230 nan 0.000 0.421 26 A N 3.157 125.917 122.820 -0.099 0.000 2.407 26 A HA 0.710 5.030 4.320 0.000 0.000 0.248 26 A C 1.644 179.156 177.584 -0.120 0.000 1.082 26 A CA 0.387 52.362 52.037 -0.102 0.000 0.785 26 A CB 0.923 19.828 19.000 -0.158 0.000 1.020 26 A HN 2.301 nan 8.150 nan 0.000 0.489 27 A N 1.045 123.870 122.820 0.008 0.000 1.978 27 A HA -0.166 4.154 4.320 0.000 0.000 0.220 27 A C 1.700 179.321 177.584 0.062 0.000 1.170 27 A CA 2.219 54.286 52.037 0.050 0.000 0.636 27 A CB -1.174 17.871 19.000 0.074 0.000 0.810 27 A HN 1.304 nan 8.150 nan 0.000 0.448 28 H N -1.643 117.473 119.070 0.076 0.000 2.545 28 H HA 0.116 4.672 4.556 0.000 0.000 0.282 28 H C 1.210 176.619 175.328 0.136 0.000 1.020 28 H CA 1.369 57.467 56.048 0.083 0.000 1.243 28 H CB 0.063 29.863 29.762 0.065 0.000 1.377 28 H HN 0.190 nan 8.280 nan 0.000 0.581 29 K N 0.782 121.035 120.400 -0.246 0.000 2.444 29 K HA 0.229 4.549 4.320 0.000 0.000 0.193 29 K C 0.022 176.764 176.600 0.237 0.000 1.024 29 K CA 0.073 56.347 56.287 -0.021 0.000 1.077 29 K CB 0.516 32.903 32.500 -0.189 0.000 0.833 29 K HN 0.452 nan 8.250 nan 0.000 0.517 30 I N 0.934 121.601 120.570 0.162 0.000 2.412 30 I HA 0.349 4.519 4.170 0.000 0.000 0.296 30 I C -0.242 175.873 176.117 -0.003 0.000 0.987 30 I CA -0.646 60.770 61.300 0.193 0.000 1.180 30 I CB 1.553 39.696 38.000 0.238 0.000 1.340 30 I HN -0.134 nan 8.210 nan 0.000 0.455 31 M N 5.325 124.854 119.600 -0.119 0.000 2.464 31 M HA 0.813 5.293 4.480 0.000 0.000 0.308 31 M C -1.675 174.669 176.300 0.074 0.000 1.127 31 M CA -0.415 54.766 55.300 -0.199 0.000 0.913 31 M CB 2.362 34.599 32.600 -0.604 0.000 1.689 31 M HN 0.728 nan 8.290 nan 0.000 0.445 32 A N 2.226 125.092 122.820 0.077 0.000 2.486 32 A HA 0.827 5.147 4.320 0.000 0.000 0.300 32 A C -1.229 176.398 177.584 0.071 0.000 1.048 32 A CA -0.580 51.544 52.037 0.144 0.000 0.696 32 A CB 1.652 20.725 19.000 0.121 0.000 1.278 32 A HN 0.823 nan 8.150 nan 0.000 0.405 33 S N 0.561 116.309 115.700 0.081 0.000 2.513 33 S HA 0.890 5.360 4.470 0.000 0.000 0.299 33 S C -0.396 174.219 174.600 0.025 0.000 1.087 33 S CA -0.339 57.882 58.200 0.035 0.000 1.012 33 S CB 1.636 64.857 63.200 0.035 0.000 1.044 33 S HN 1.907 nan 8.310 nan 0.000 0.485 34 S N 1.324 117.017 115.700 -0.011 0.000 2.537 34 S HA 0.622 5.092 4.470 0.000 0.000 0.270 34 S C -2.398 172.176 174.600 -0.045 0.000 1.142 34 S CA -1.362 56.827 58.200 -0.018 0.000 0.870 34 S CB 1.577 64.767 63.200 -0.017 0.000 1.112 34 S HN 0.504 nan 8.310 nan 0.000 0.466 35 P HA 0.059 nan 4.420 nan 0.000 0.221 35 P C -0.144 177.123 177.300 -0.054 0.000 1.150 35 P CA 0.892 63.960 63.100 -0.053 0.000 0.800 35 P CB -0.232 31.443 31.700 -0.041 0.000 0.787 36 D N -0.205 120.168 120.400 -0.045 0.000 2.373 36 D HA 0.183 4.823 4.640 0.000 0.000 0.227 36 D C 0.949 177.221 176.300 -0.046 0.000 1.091 36 D CA -0.290 53.684 54.000 -0.043 0.000 0.840 36 D CB 0.464 41.242 40.800 -0.037 0.000 1.060 36 D HN -0.256 nan 8.370 nan 0.000 0.502 37 M N 2.088 121.659 119.600 -0.049 0.000 2.495 37 M HA 0.096 4.576 4.480 0.000 0.000 0.237 37 M C 1.024 177.299 176.300 -0.041 0.000 1.131 37 M CA 0.407 55.679 55.300 -0.047 0.000 1.032 37 M CB -0.394 32.174 32.600 -0.053 0.000 1.513 37 M HN 0.559 nan 8.290 nan 0.000 0.488 38 D N 0.733 121.108 120.400 -0.040 0.000 2.368 38 D HA 0.357 4.997 4.640 0.000 0.000 0.218 38 D C 0.698 176.970 176.300 -0.047 0.000 1.112 38 D CA -0.089 53.887 54.000 -0.040 0.000 0.834 38 D CB 0.100 40.879 40.800 -0.034 0.000 0.953 38 D HN 0.236 nan 8.370 nan 0.000 0.505 39 L N -0.220 120.972 121.223 -0.051 0.000 2.467 39 L HA 0.428 4.768 4.340 0.000 0.000 0.270 39 L C 2.376 179.198 176.870 -0.080 0.000 1.205 39 L CA -0.055 54.748 54.840 -0.061 0.000 0.828 39 L CB 1.267 43.291 42.059 -0.059 0.000 1.101 39 L HN 0.226 nan 8.230 nan 0.000 0.479 40 A N 0.990 123.751 122.820 -0.098 0.000 1.877 40 A HA -0.182 4.138 4.320 0.000 0.000 0.216 40 A C 2.143 179.612 177.584 -0.191 0.000 1.186 40 A CA 2.119 54.076 52.037 -0.134 0.000 0.620 40 A CB -0.936 17.980 19.000 -0.141 0.000 0.822 40 A HN 0.920 nan 8.150 nan 0.000 0.443 41 T N -2.611 111.824 114.554 -0.198 0.000 2.867 41 T HA -0.073 4.277 4.350 0.000 0.000 0.268 41 T C 1.667 176.282 174.700 -0.142 0.000 1.057 41 T CA 1.378 63.327 62.100 -0.251 0.000 1.136 41 T CB -0.657 68.111 68.868 -0.168 0.000 0.874 41 T HN 0.058 nan 8.240 nan 0.000 0.466 42 V N 1.766 121.625 119.914 -0.092 0.000 2.358 42 V HA -0.150 3.970 4.120 0.000 0.000 0.246 42 V C 3.042 179.108 176.094 -0.047 0.000 1.047 42 V CA 1.967 64.236 62.300 -0.052 0.000 1.035 42 V CB -0.888 30.908 31.823 -0.046 0.000 0.658 42 V HN 0.521 nan 8.190 nan 0.000 0.452 43 S N 0.408 116.067 115.700 -0.069 0.000 2.359 43 S HA -0.196 4.274 4.470 0.000 0.000 0.224 43 S C 2.228 176.798 174.600 -0.050 0.000 1.035 43 S CA 1.514 59.679 58.200 -0.058 0.000 1.018 43 S CB -0.518 62.639 63.200 -0.071 0.000 0.876 43 S HN 0.656 nan 8.310 nan 0.000 0.448 44 A N 1.383 124.144 122.820 -0.099 0.000 1.902 44 A HA 0.006 4.326 4.320 0.000 0.000 0.217 44 A C 2.143 179.791 177.584 0.107 0.000 1.181 44 A CA 1.143 53.142 52.037 -0.063 0.000 0.623 44 A CB -0.770 18.002 19.000 -0.379 0.000 0.818 44 A HN 0.437 nan 8.150 nan 0.000 0.443 45 L N -1.112 120.180 121.223 0.116 0.000 2.042 45 L HA -0.200 4.140 4.340 0.000 0.000 0.210 45 L C 2.809 179.719 176.870 0.067 0.000 1.076 45 L CA 1.810 56.725 54.840 0.126 0.000 0.749 45 L CB -0.422 41.681 42.059 0.074 0.000 0.893 45 L HN 0.431 nan 8.230 nan 0.000 0.432 46 R N 0.428 120.950 120.500 0.037 0.000 2.096 46 R HA -0.173 4.167 4.340 0.000 0.000 0.235 46 R C 2.275 178.595 176.300 0.033 0.000 1.127 46 R CA 1.392 57.508 56.100 0.027 0.000 0.968 46 R CB 0.017 30.322 30.300 0.009 0.000 0.861 46 R HN 0.298 nan 8.270 nan 0.000 0.440 47 K N -0.195 120.226 120.400 0.036 0.000 2.148 47 K HA -0.092 4.228 4.320 0.000 0.000 0.204 47 K C 1.993 178.622 176.600 0.047 0.000 1.050 47 K CA 1.522 57.831 56.287 0.036 0.000 0.942 47 K CB -0.020 32.499 32.500 0.032 0.000 0.724 47 K HN 0.256 nan 8.250 nan 0.000 0.446 48 M N -0.725 118.913 119.600 0.063 0.000 2.476 48 M HA 0.005 4.485 4.480 0.000 0.000 0.262 48 M C 1.021 177.354 176.300 0.054 0.000 1.079 48 M CA 1.150 56.484 55.300 0.057 0.000 1.104 48 M CB 0.336 32.969 32.600 0.054 0.000 1.409 48 M HN 0.479 nan 8.290 nan 0.000 0.467 49 G N 0.355 109.188 108.800 0.055 0.000 2.163 49 G HA2 -0.172 3.788 3.960 0.000 0.000 0.213 49 G HA3 -0.172 3.788 3.960 0.000 0.000 0.213 49 G C 0.014 174.959 174.900 0.074 0.000 0.991 49 G CA -0.388 44.751 45.100 0.066 0.000 0.653 49 G HN 0.265 nan 8.290 nan 0.000 0.518 50 V N 1.532 121.483 119.914 0.061 0.000 2.572 50 V HA 0.242 4.362 4.120 0.000 0.000 0.291 50 V C 1.109 177.226 176.094 0.039 0.000 1.039 50 V CA 0.077 62.411 62.300 0.056 0.000 1.055 50 V CB 1.172 33.024 31.823 0.049 0.000 0.969 50 V HN 0.335 nan 8.190 nan 0.000 0.482 51 K N 4.255 124.667 120.400 0.021 0.000 2.368 51 K HA 0.360 4.680 4.320 0.000 0.000 0.282 51 K C -0.924 175.667 176.600 -0.014 0.000 1.035 51 K CA -0.399 55.885 56.287 -0.006 0.000 0.973 51 K CB 0.472 32.940 32.500 -0.054 0.000 0.957 51 K HN 0.258 nan 8.250 nan 0.000 0.474 52 L N 1.878 123.098 121.223 -0.004 0.000 2.362 52 L HA 0.456 4.796 4.340 0.000 0.000 0.271 52 L C -0.062 176.803 176.870 -0.008 0.000 1.002 52 L CA -0.126 54.711 54.840 -0.004 0.000 0.818 52 L CB 2.045 44.101 42.059 -0.004 0.000 1.298 52 L HN 0.659 nan 8.230 nan 0.000 0.420 53 T N 2.975 117.521 114.554 -0.013 0.000 2.923 53 T HA 0.532 4.882 4.350 0.000 0.000 0.311 53 T C -2.410 172.239 174.700 -0.086 0.000 1.183 53 T CA -1.221 60.862 62.100 -0.027 0.000 1.020 53 T CB 2.018 70.904 68.868 0.029 0.000 1.165 53 T HN 0.397 nan 8.240 nan 0.000 0.482 54 P HA 0.110 nan 4.420 nan 0.000 0.241 54 P C -0.115 176.988 177.300 -0.328 0.000 1.191 54 P CA 0.369 63.286 63.100 -0.304 0.000 0.771 54 P CB -0.007 31.440 31.700 -0.422 0.000 0.929 55 H N 0.691 119.767 119.070 0.010 0.000 2.597 55 H HA 0.217 4.773 4.556 0.000 0.000 0.303 55 H C 1.019 176.354 175.328 0.012 0.000 1.057 55 H CA -0.492 55.562 56.048 0.009 0.000 1.261 55 H CB 0.665 30.433 29.762 0.009 0.000 1.397 55 H HN -0.053 nan 8.280 nan 0.000 0.461 56 N N 2.830 121.595 118.700 0.109 0.000 2.289 56 N HA -0.161 4.579 4.740 0.000 0.000 0.184 56 N C 2.141 177.683 175.510 0.053 0.000 1.016 56 N CA 1.274 54.362 53.050 0.064 0.000 0.872 56 N CB 0.135 38.646 38.487 0.040 0.000 0.973 56 N HN 0.672 nan 8.380 nan 0.000 0.433 57 K N 1.147 121.583 120.400 0.060 0.000 2.097 57 K HA -0.078 4.242 4.320 0.000 0.000 0.206 57 K C 2.185 178.817 176.600 0.054 0.000 1.049 57 K CA 1.820 58.125 56.287 0.030 0.000 0.933 57 K CB -1.462 31.043 32.500 0.008 0.000 0.717 57 K HN 0.516 nan 8.250 nan 0.000 0.442 58 E N 0.808 121.061 120.200 0.088 0.000 2.077 58 E HA -0.156 4.194 4.350 0.000 0.000 0.193 58 E C 2.388 179.054 176.600 0.109 0.000 0.989 58 E CA 1.945 58.404 56.400 0.098 0.000 0.800 58 E CB -1.535 28.238 29.700 0.121 0.000 0.746 58 E HN 0.674 nan 8.360 nan 0.000 0.452 59 T N 0.477 115.088 114.554 0.094 0.000 2.684 59 T HA -0.143 4.207 4.350 0.000 0.000 0.267 59 T C 2.199 176.978 174.700 0.131 0.000 1.036 59 T CA 1.604 63.765 62.100 0.101 0.000 1.148 59 T CB -0.412 68.503 68.868 0.079 0.000 0.863 59 T HN 0.272 nan 8.240 nan 0.000 0.436 60 V N 1.666 121.619 119.914 0.065 0.000 2.287 60 V HA -0.249 3.871 4.120 0.000 0.000 0.248 60 V C 2.642 178.846 176.094 0.183 0.000 1.053 60 V CA 1.772 64.082 62.300 0.016 0.000 1.027 60 V CB -0.730 31.034 31.823 -0.097 0.000 0.646 60 V HN 0.528 nan 8.190 nan 0.000 0.447 61 Q N -0.814 119.076 119.800 0.150 0.000 2.170 61 Q HA -0.254 4.086 4.340 0.000 0.000 0.203 61 Q C 2.163 178.251 176.000 0.147 0.000 0.976 61 Q CA 1.955 57.844 55.803 0.144 0.000 0.858 61 Q CB -0.301 28.493 28.738 0.093 0.000 0.907 61 Q HN 0.903 nan 8.270 nan 0.000 0.433 62 H N -0.203 118.914 119.070 0.079 0.000 2.428 62 H HA 0.094 4.650 4.556 0.000 0.000 0.296 62 H C 0.093 175.457 175.328 0.060 0.000 1.062 62 H CA 0.833 56.919 56.048 0.063 0.000 1.350 62 H CB 0.367 30.169 29.762 0.067 0.000 1.403 62 H HN -0.060 nan 8.280 nan 0.000 0.533 63 S N 0.457 116.217 115.700 0.101 0.000 2.586 63 S HA 0.073 4.543 4.470 0.000 0.000 0.274 63 S C 0.162 174.762 174.600 -0.001 0.000 1.281 63 S CA -0.514 57.715 58.200 0.049 0.000 1.035 63 S CB 1.512 64.824 63.200 0.187 0.000 0.962 63 S HN 0.416 nan 8.310 nan 0.000 0.512 64 D N 0.836 121.183 120.400 -0.089 0.000 2.414 64 D HA 0.074 4.714 4.640 0.000 0.000 0.237 64 D C 0.235 176.508 176.300 -0.046 0.000 0.975 64 D CA 0.855 54.789 54.000 -0.110 0.000 0.917 64 D CB 0.110 40.822 40.800 -0.146 0.000 1.061 64 D HN 0.273 nan 8.370 nan 0.000 0.480 65 V N 2.362 122.216 119.914 -0.099 0.000 2.383 65 V HA 0.252 4.372 4.120 0.000 0.000 0.275 65 V C -0.347 175.620 176.094 -0.212 0.000 1.036 65 V CA -0.620 61.561 62.300 -0.198 0.000 0.889 65 V CB 1.634 33.290 31.823 -0.279 0.000 0.985 65 V HN 0.012 nan 8.190 nan 0.000 0.459 66 L N 6.529 127.601 121.223 -0.252 0.000 2.298 66 L HA 0.616 4.956 4.340 0.000 0.000 0.284 66 L C -0.811 175.864 176.870 -0.325 0.000 1.013 66 L CA 0.095 54.807 54.840 -0.214 0.000 0.824 66 L CB 0.903 42.867 42.059 -0.157 0.000 1.221 66 L HN 0.432 nan 8.230 nan 0.000 0.418 67 F N 5.373 125.169 119.950 -0.257 0.000 2.410 67 F HA 0.405 4.932 4.527 0.000 0.000 0.348 67 F C 0.045 175.820 175.800 -0.041 0.000 1.106 67 F CA -0.326 57.564 58.000 -0.185 0.000 1.163 67 F CB 0.945 39.721 39.000 -0.374 0.000 1.129 67 F HN 0.231 nan 8.300 nan 0.000 0.516 68 L N 4.394 125.723 121.223 0.178 0.000 2.255 68 L HA 0.502 4.842 4.340 0.000 0.000 0.289 68 L C 0.348 177.341 176.870 0.205 0.000 1.046 68 L CA -0.503 54.428 54.840 0.151 0.000 0.816 68 L CB 0.894 43.002 42.059 0.082 0.000 1.197 68 L HN 0.774 nan 8.230 nan 0.000 0.427 69 A N 4.214 127.166 122.820 0.220 0.000 2.985 69 A HA 0.532 4.852 4.320 0.000 0.000 0.303 69 A C -0.052 177.603 177.584 0.118 0.000 1.048 69 A CA -0.371 51.786 52.037 0.200 0.000 1.016 69 A CB 0.234 19.407 19.000 0.290 0.000 1.118 69 A HN 0.453 nan 8.150 nan 0.000 0.529 70 V N -3.385 116.580 119.914 0.085 0.000 2.994 70 V HA 0.616 4.736 4.120 0.000 0.000 0.318 70 V C -0.169 175.934 176.094 0.016 0.000 1.085 70 V CA -1.541 60.780 62.300 0.035 0.000 0.998 70 V CB 1.112 32.943 31.823 0.014 0.000 1.063 70 V HN 0.217 nan 8.190 nan 0.000 0.447 71 K N 2.252 122.634 120.400 -0.029 0.000 2.518 71 K HA 0.128 4.448 4.320 0.000 0.000 0.276 71 K C -1.759 174.814 176.600 -0.045 0.000 0.974 71 K CA -1.336 54.934 56.287 -0.028 0.000 0.986 71 K CB 0.435 32.887 32.500 -0.079 0.000 0.901 71 K HN 0.517 nan 8.250 nan 0.000 0.497 72 P HA -0.176 nan 4.420 nan 0.000 0.216 72 P C 1.058 178.418 177.300 0.099 0.000 1.150 72 P CA 1.453 64.606 63.100 0.088 0.000 0.837 72 P CB -0.093 31.679 31.700 0.121 0.000 0.786 73 H N -1.407 117.724 119.070 0.101 0.000 2.521 73 H HA 0.016 4.572 4.556 0.000 0.000 0.286 73 H C 1.493 176.966 175.328 0.242 0.000 1.034 73 H CA 0.770 56.902 56.048 0.141 0.000 1.278 73 H CB -0.831 29.011 29.762 0.132 0.000 1.386 73 H HN 0.120 nan 8.280 nan 0.000 0.567 74 I N 1.117 121.545 120.570 -0.235 0.000 2.876 74 I HA -0.126 4.044 4.170 0.000 0.000 0.264 74 I C 2.421 178.619 176.117 0.136 0.000 1.204 74 I CA 0.129 61.430 61.300 0.002 0.000 1.485 74 I CB -0.359 37.542 38.000 -0.164 0.000 1.103 74 I HN 0.156 nan 8.210 nan 0.000 0.446 75 I N 2.166 122.774 120.570 0.063 0.000 2.118 75 I HA -0.201 3.969 4.170 0.000 0.000 0.241 75 I C -0.027 176.116 176.117 0.043 0.000 1.070 75 I CA 2.063 63.396 61.300 0.054 0.000 1.327 75 I CB -2.562 35.463 38.000 0.043 0.000 1.034 75 I HN 0.123 nan 8.210 nan 0.000 0.405 76 P HA -0.171 nan 4.420 nan 0.000 0.216 76 P C 1.861 179.071 177.300 -0.150 0.000 1.150 76 P CA 1.598 64.621 63.100 -0.128 0.000 0.843 76 P CB -0.159 31.370 31.700 -0.285 0.000 0.787 77 F N -0.471 119.495 119.950 0.025 0.000 2.146 77 F HA -0.095 4.432 4.527 0.000 0.000 0.298 77 F C 2.127 177.934 175.800 0.011 0.000 1.096 77 F CA 1.035 59.049 58.000 0.023 0.000 1.275 77 F CB -1.460 37.548 39.000 0.014 0.000 1.008 77 F HN -0.121 nan 8.300 nan 0.000 0.480 78 I N -1.500 119.176 120.570 0.177 0.000 2.546 78 I HA -0.141 4.029 4.170 0.000 0.000 0.255 78 I C 1.824 177.956 176.117 0.026 0.000 1.163 78 I CA 1.497 62.847 61.300 0.083 0.000 1.457 78 I CB -1.188 36.847 38.000 0.058 0.000 1.092 78 I HN 0.071 nan 8.210 nan 0.000 0.434 79 L N 0.654 121.895 121.223 0.030 0.000 2.056 79 L HA -0.139 4.201 4.340 0.000 0.000 0.207 79 L C 2.213 179.093 176.870 0.016 0.000 1.078 79 L CA 1.398 56.246 54.840 0.014 0.000 0.749 79 L CB -0.874 41.211 42.059 0.043 0.000 0.901 79 L HN 0.256 nan 8.230 nan 0.000 0.433 80 D N -0.316 120.129 120.400 0.074 0.000 2.178 80 D HA -0.205 4.435 4.640 0.000 0.000 0.201 80 D C 2.040 178.330 176.300 -0.016 0.000 0.980 80 D CA 1.022 55.108 54.000 0.143 0.000 0.842 80 D CB 0.076 40.964 40.800 0.146 0.000 0.948 80 D HN 0.399 nan 8.370 nan 0.000 0.472 81 E N 0.284 120.471 120.200 -0.021 0.000 2.072 81 E HA -0.124 4.226 4.350 0.000 0.000 0.190 81 E C 1.970 178.477 176.600 -0.155 0.000 0.982 81 E CA 0.689 57.061 56.400 -0.046 0.000 0.803 81 E CB 0.167 29.877 29.700 0.017 0.000 0.755 81 E HN 0.360 nan 8.360 nan 0.000 0.453 82 I N -3.314 117.140 120.570 -0.194 0.000 4.057 82 I HA 0.381 4.551 4.170 0.000 0.000 0.334 82 I C 1.889 177.797 176.117 -0.349 0.000 1.308 82 I CA 0.348 61.518 61.300 -0.216 0.000 1.125 82 I CB 0.438 38.354 38.000 -0.140 0.000 1.034 82 I HN -0.029 nan 8.210 nan 0.000 0.401 83 G N 1.471 109.913 108.800 -0.596 0.000 2.440 83 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 83 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 83 G C 1.675 176.173 174.900 -0.671 0.000 1.154 83 G CA 0.868 45.523 45.100 -0.741 0.000 0.767 83 G HN 0.585 nan 8.290 nan 0.000 0.552 84 A N 0.320 122.625 122.820 -0.859 0.000 2.119 84 A HA 0.073 4.393 4.320 0.000 0.000 0.217 84 A C 1.828 179.330 177.584 -0.137 0.000 1.153 84 A CA 1.632 53.490 52.037 -0.297 0.000 0.692 84 A CB -0.079 18.809 19.000 -0.186 0.000 0.799 84 A HN 0.283 nan 8.150 nan 0.000 0.458 85 D N -0.306 119.994 120.400 -0.166 0.000 2.350 85 D HA 0.102 4.742 4.640 0.000 0.000 0.213 85 D C 0.332 176.620 176.300 -0.021 0.000 1.031 85 D CA 0.035 53.991 54.000 -0.072 0.000 0.861 85 D CB 0.148 40.901 40.800 -0.079 0.000 0.926 85 D HN 0.228 nan 8.370 nan 0.000 0.520 86 I N 2.242 122.778 120.570 -0.057 0.000 2.588 86 I HA 0.019 4.189 4.170 0.000 0.000 0.283 86 I C 1.033 177.248 176.117 0.164 0.000 1.119 86 I CA 0.342 61.659 61.300 0.028 0.000 1.419 86 I CB 0.509 38.488 38.000 -0.036 0.000 1.394 86 I HN -0.150 nan 8.210 nan 0.000 0.562 87 E N 4.200 124.614 120.200 0.358 0.000 2.334 87 E HA 0.235 4.585 4.350 0.000 0.000 0.256 87 E C 0.157 176.780 176.600 0.039 0.000 0.958 87 E CA -0.703 55.762 56.400 0.108 0.000 0.821 87 E CB 0.931 30.614 29.700 -0.029 0.000 1.269 87 E HN 0.362 nan 8.360 nan 0.000 0.413 88 D N 0.771 121.156 120.400 -0.025 0.000 2.149 88 D HA -0.170 4.470 4.640 0.000 0.000 0.198 88 D C 1.866 178.127 176.300 -0.064 0.000 0.990 88 D CA 1.376 55.354 54.000 -0.037 0.000 0.839 88 D CB -0.098 40.676 40.800 -0.044 0.000 0.948 88 D HN 0.438 nan 8.370 nan 0.000 0.460 89 R N 0.124 120.542 120.500 -0.137 0.000 2.189 89 R HA -0.044 4.296 4.340 0.000 0.000 0.223 89 R C 0.440 176.638 176.300 -0.170 0.000 1.092 89 R CA 0.584 56.575 56.100 -0.182 0.000 0.989 89 R CB -0.755 29.388 30.300 -0.262 0.000 0.876 89 R HN 0.245 nan 8.270 nan 0.000 0.457 90 H N 0.487 119.518 119.070 -0.066 0.000 2.803 90 H HA 0.226 4.782 4.556 0.000 0.000 0.330 90 H C -0.415 174.860 175.328 -0.088 0.000 1.057 90 H CA -0.215 55.785 56.048 -0.081 0.000 1.458 90 H CB 0.907 30.628 29.762 -0.069 0.000 1.470 90 H HN 0.071 nan 8.280 nan 0.000 0.560 91 I N 4.393 124.974 120.570 0.018 0.000 2.330 91 I HA 0.126 4.296 4.170 0.000 0.000 0.289 91 I C -0.557 175.488 176.117 -0.121 0.000 1.001 91 I CA -0.646 60.615 61.300 -0.066 0.000 1.193 91 I CB 1.313 39.235 38.000 -0.130 0.000 1.345 91 I HN 0.289 nan 8.210 nan 0.000 0.461 92 V N 7.722 127.574 119.914 -0.102 0.000 2.348 92 V HA 0.236 4.356 4.120 0.000 0.000 0.270 92 V C 0.098 176.101 176.094 -0.151 0.000 1.037 92 V CA -0.561 61.660 62.300 -0.132 0.000 0.872 92 V CB 1.442 33.217 31.823 -0.079 0.000 1.002 92 V HN 0.388 nan 8.190 nan 0.000 0.464 93 V N 4.438 124.201 119.914 -0.252 0.000 2.311 93 V HA 0.316 4.436 4.120 0.000 0.000 0.275 93 V C 0.468 176.530 176.094 -0.052 0.000 1.022 93 V CA -0.153 62.009 62.300 -0.230 0.000 0.830 93 V CB 1.526 33.001 31.823 -0.580 0.000 1.012 93 V HN 0.837 nan 8.190 nan 0.000 0.452 94 S N 3.402 119.116 115.700 0.023 0.000 2.489 94 S HA 0.176 4.646 4.470 0.000 0.000 0.277 94 S C 0.784 175.464 174.600 0.132 0.000 1.230 94 S CA -0.512 57.736 58.200 0.079 0.000 1.053 94 S CB 0.549 63.784 63.200 0.058 0.000 0.955 94 S HN 0.845 nan 8.310 nan 0.000 0.488 95 C N 4.293 123.697 119.300 0.172 0.000 2.906 95 C HA 0.499 4.959 4.460 0.000 0.000 0.274 95 C C 1.413 176.477 174.990 0.123 0.000 1.257 95 C CA -0.447 58.676 59.018 0.174 0.000 1.695 95 C CB -1.698 26.172 27.740 0.217 0.000 1.958 95 C HN 0.937 nan 8.230 nan 0.000 0.619 96 A N 1.534 124.417 122.820 0.105 0.000 2.488 96 A HA 0.532 4.852 4.320 0.000 0.000 0.249 96 A C 0.706 178.336 177.584 0.078 0.000 1.083 96 A CA 0.341 52.430 52.037 0.086 0.000 0.768 96 A CB 0.072 19.117 19.000 0.075 0.000 1.017 96 A HN 0.692 nan 8.150 nan 0.000 0.496 97 A N 2.161 125.025 122.820 0.073 0.000 2.567 97 A HA 0.453 4.773 4.320 0.000 0.000 0.240 97 A C 1.781 179.403 177.584 0.063 0.000 1.053 97 A CA 0.910 52.986 52.037 0.066 0.000 0.755 97 A CB -0.753 18.285 19.000 0.063 0.000 0.978 97 A HN 2.764 nan 8.150 nan 0.000 0.507 98 G N 1.146 109.979 108.800 0.055 0.000 2.328 98 G HA2 -0.239 3.721 3.960 0.000 0.000 0.256 98 G HA3 -0.239 3.721 3.960 0.000 0.000 0.256 98 G C 0.398 175.326 174.900 0.047 0.000 1.014 98 G CA 0.316 45.445 45.100 0.049 0.000 0.620 98 G HN 1.548 nan 8.290 nan 0.000 0.530 99 V N 3.265 123.210 119.914 0.052 0.000 2.470 99 V HA 0.485 4.605 4.120 0.000 0.000 0.276 99 V C 1.278 177.396 176.094 0.040 0.000 1.040 99 V CA 0.338 62.666 62.300 0.047 0.000 1.008 99 V CB 0.844 32.698 31.823 0.051 0.000 0.990 99 V HN 0.768 nan 8.190 nan 0.000 0.477 100 T N 2.632 117.206 114.554 0.032 0.000 2.913 100 T HA 0.407 4.757 4.350 0.000 0.000 0.297 100 T C 1.275 175.991 174.700 0.027 0.000 1.029 100 T CA -0.493 61.623 62.100 0.027 0.000 1.104 100 T CB 0.834 69.714 68.868 0.020 0.000 0.964 100 T HN 0.353 nan 8.240 nan 0.000 0.532 101 I N 1.569 122.154 120.570 0.024 0.000 2.208 101 I HA -0.207 3.963 4.170 0.000 0.000 0.245 101 I C 2.961 179.090 176.117 0.021 0.000 1.097 101 I CA 1.655 62.968 61.300 0.023 0.000 1.363 101 I CB -0.599 37.410 38.000 0.016 0.000 1.051 101 I HN 0.878 nan 8.210 nan 0.000 0.413 102 S N 0.709 116.418 115.700 0.014 0.000 2.365 102 S HA -0.251 4.219 4.470 0.000 0.000 0.225 102 S C 2.309 176.920 174.600 0.019 0.000 1.039 102 S CA 2.285 60.493 58.200 0.013 0.000 1.033 102 S CB -0.430 62.774 63.200 0.007 0.000 0.887 102 S HN 0.629 nan 8.310 nan 0.000 0.447 103 S N 1.028 116.738 115.700 0.018 0.000 2.382 103 S HA -0.021 4.449 4.470 0.000 0.000 0.228 103 S C 1.862 176.475 174.600 0.022 0.000 1.027 103 S CA 1.310 59.519 58.200 0.015 0.000 0.991 103 S CB -0.822 62.386 63.200 0.014 0.000 0.823 103 S HN 0.623 nan 8.310 nan 0.000 0.469 104 I N 1.859 122.447 120.570 0.029 0.000 2.233 104 I HA -0.099 4.071 4.170 0.000 0.000 0.243 104 I C 2.909 179.056 176.117 0.049 0.000 1.093 104 I CA 1.465 62.787 61.300 0.036 0.000 1.380 104 I CB -0.448 37.572 38.000 0.034 0.000 1.067 104 I HN 0.317 nan 8.210 nan 0.000 0.413 105 E N 0.558 120.791 120.200 0.054 0.000 2.085 105 E HA -0.268 4.082 4.350 0.000 0.000 0.194 105 E C 2.348 178.988 176.600 0.068 0.000 0.994 105 E CA 1.527 57.975 56.400 0.080 0.000 0.801 105 E CB -0.095 29.660 29.700 0.092 0.000 0.743 105 E HN 0.177 nan 8.360 nan 0.000 0.453 106 K N 1.087 121.514 120.400 0.044 0.000 2.009 106 K HA -0.218 4.102 4.320 0.000 0.000 0.210 106 K C 2.029 178.639 176.600 0.017 0.000 1.049 106 K CA 1.864 58.165 56.287 0.024 0.000 0.929 106 K CB -0.231 32.275 32.500 0.009 0.000 0.714 106 K HN -0.031 nan 8.250 nan 0.000 0.440 107 K N 0.219 120.639 120.400 0.034 0.000 2.057 107 K HA 0.110 4.430 4.320 0.000 0.000 0.207 107 K C 2.137 178.823 176.600 0.144 0.000 1.049 107 K CA 1.704 58.027 56.287 0.061 0.000 0.931 107 K CB -0.276 32.265 32.500 0.068 0.000 0.714 107 K HN 0.272 nan 8.250 nan 0.000 0.440 108 L N -0.215 121.096 121.223 0.146 0.000 2.156 108 L HA -0.091 4.249 4.340 0.000 0.000 0.208 108 L C 2.027 179.005 176.870 0.179 0.000 1.095 108 L CA 0.885 55.852 54.840 0.212 0.000 0.770 108 L CB -0.216 41.910 42.059 0.112 0.000 0.914 108 L HN 0.109 nan 8.230 nan 0.000 0.439 109 S N 0.100 115.845 115.700 0.075 0.000 2.447 109 S HA -0.104 4.366 4.470 0.000 0.000 0.233 109 S C 2.152 176.732 174.600 -0.032 0.000 1.006 109 S CA 0.918 59.130 58.200 0.020 0.000 0.957 109 S CB -0.149 63.060 63.200 0.014 0.000 0.773 109 S HN 0.478 nan 8.310 nan 0.000 0.507 110 A N 0.442 123.196 122.820 -0.110 0.000 2.024 110 A HA -0.037 4.283 4.320 0.000 0.000 0.220 110 A C 1.623 178.975 177.584 -0.386 0.000 1.164 110 A CA 1.309 53.162 52.037 -0.307 0.000 0.643 110 A CB -0.554 18.145 19.000 -0.503 0.000 0.806 110 A HN 0.526 nan 8.150 nan 0.000 0.451 111 F N -1.840 118.101 119.950 -0.016 0.000 2.437 111 F HA 0.335 4.862 4.527 0.000 0.000 0.288 111 F C 1.211 177.000 175.800 -0.018 0.000 1.085 111 F CA 0.625 58.616 58.000 -0.014 0.000 1.430 111 F CB 0.383 39.376 39.000 -0.011 0.000 1.120 111 F HN 0.030 nan 8.300 nan 0.000 0.556 112 R N 0.886 121.481 120.500 0.159 0.000 2.522 112 R HA 0.282 4.622 4.340 0.000 0.000 0.273 112 R C -3.153 173.149 176.300 0.004 0.000 1.133 112 R CA -1.732 54.408 56.100 0.066 0.000 0.969 112 R CB 1.920 32.261 30.300 0.067 0.000 1.235 112 R HN -0.212 nan 8.270 nan 0.000 0.433 113 P HA 0.143 nan 4.420 nan 0.000 0.274 113 P C -0.521 176.650 177.300 -0.215 0.000 1.246 113 P CA 0.281 63.314 63.100 -0.113 0.000 0.795 113 P CB 0.929 32.572 31.700 -0.095 0.000 1.006 114 A N -0.505 122.018 122.820 -0.495 0.000 2.846 114 A HA -0.097 4.223 4.320 0.000 0.000 0.287 114 A C -1.753 175.624 177.584 -0.345 0.000 1.469 114 A CA -0.093 51.447 52.037 -0.830 0.000 0.757 114 A CB -2.840 15.909 19.000 -0.419 0.000 1.033 114 A HN 0.539 nan 8.150 nan 0.000 0.516 115 P HA 0.242 nan 4.420 nan 0.000 0.268 115 P C -0.167 177.190 177.300 0.095 0.000 1.204 115 P CA 0.359 63.463 63.100 0.007 0.000 0.768 115 P CB 0.336 32.064 31.700 0.047 0.000 0.842 116 R N 2.063 122.601 120.500 0.064 0.000 2.205 116 R HA 0.424 4.764 4.340 0.000 0.000 0.342 116 R C -0.422 175.897 176.300 0.032 0.000 1.058 116 R CA -0.553 55.587 56.100 0.066 0.000 0.904 116 R CB 0.566 30.884 30.300 0.030 0.000 1.089 116 R HN 0.279 nan 8.270 nan 0.000 0.471 117 V N 5.550 125.490 119.914 0.043 0.000 2.495 117 V HA 0.498 4.618 4.120 0.000 0.000 0.298 117 V C -0.043 176.057 176.094 0.011 0.000 1.031 117 V CA -0.731 61.580 62.300 0.018 0.000 0.871 117 V CB 2.020 33.866 31.823 0.038 0.000 0.988 117 V HN 0.615 nan 8.190 nan 0.000 0.432 118 I N 4.144 124.709 120.570 -0.008 0.000 2.545 118 I HA 0.574 4.744 4.170 0.000 0.000 0.292 118 I C -0.150 175.991 176.117 0.040 0.000 1.040 118 I CA -0.642 60.672 61.300 0.024 0.000 1.068 118 I CB 2.160 40.154 38.000 -0.009 0.000 1.251 118 I HN 0.529 nan 8.210 nan 0.000 0.424 119 R N 5.281 125.829 120.500 0.080 0.000 2.393 119 R HA 0.713 5.053 4.340 0.000 0.000 0.310 119 R C -1.021 175.359 176.300 0.133 0.000 0.968 119 R CA -0.377 55.776 56.100 0.088 0.000 0.867 119 R CB 1.465 31.806 30.300 0.068 0.000 1.124 119 R HN 0.893 nan 8.270 nan 0.000 0.450 120 C N 3.679 123.065 119.300 0.143 0.000 2.779 120 C HA 0.827 5.287 4.460 0.000 0.000 0.314 120 C C -0.973 174.099 174.990 0.137 0.000 1.231 120 C CA -1.107 58.015 59.018 0.173 0.000 1.652 120 C CB 1.611 29.486 27.740 0.224 0.000 2.198 120 C HN 0.875 nan 8.230 nan 0.000 0.483 121 M N 3.123 122.798 119.600 0.125 0.000 2.204 121 M HA 0.664 5.144 4.480 0.000 0.000 0.293 121 M C -0.220 176.139 176.300 0.098 0.000 0.994 121 M CA 0.079 55.438 55.300 0.098 0.000 0.925 121 M CB 1.289 33.933 32.600 0.074 0.000 1.577 121 M HN 1.172 nan 8.290 nan 0.000 0.439 122 T N 2.555 117.158 114.554 0.082 0.000 2.633 122 T HA 0.903 5.253 4.350 0.000 0.000 0.262 122 T C -1.318 173.401 174.700 0.032 0.000 0.920 122 T CA -0.396 61.743 62.100 0.065 0.000 1.062 122 T CB 0.926 69.831 68.868 0.062 0.000 1.390 122 T HN 0.912 nan 8.240 nan 0.000 0.549 123 N N -1.353 117.353 118.700 0.010 0.000 3.020 123 N HA 0.230 4.970 4.740 0.000 0.000 0.248 123 N C 0.609 176.110 175.510 -0.017 0.000 1.480 123 N CA 0.074 53.119 53.050 -0.008 0.000 0.874 123 N CB 0.357 38.829 38.487 -0.026 0.000 1.433 123 N HN 0.587 nan 8.380 nan 0.000 0.530 124 T N -4.119 110.435 114.554 -0.000 0.000 2.867 124 T HA 0.043 4.393 4.350 0.000 0.000 0.268 124 T C -1.190 173.514 174.700 0.005 0.000 1.057 124 T CA 1.174 63.283 62.100 0.014 0.000 1.136 124 T CB -1.309 67.603 68.868 0.074 0.000 0.874 124 T HN 0.395 nan 8.240 nan 0.000 0.466 125 P HA 0.000 nan 4.420 nan 0.000 0.229 125 P C 1.774 179.056 177.300 -0.029 0.000 1.150 125 P CA 0.564 63.669 63.100 0.009 0.000 0.765 125 P CB -0.597 31.108 31.700 0.009 0.000 0.783 126 V N -3.418 116.456 119.914 -0.066 0.000 2.568 126 V HA -0.219 3.901 4.120 0.000 0.000 0.253 126 V C 2.039 178.030 176.094 -0.172 0.000 1.072 126 V CA 1.743 63.967 62.300 -0.128 0.000 1.084 126 V CB -1.779 29.920 31.823 -0.206 0.000 0.676 126 V HN 0.049 nan 8.190 nan 0.000 0.469 127 V N 1.228 121.048 119.914 -0.157 0.000 2.568 127 V HA -0.128 3.992 4.120 0.000 0.000 0.253 127 V C 1.970 177.996 176.094 -0.112 0.000 1.072 127 V CA 2.296 64.489 62.300 -0.179 0.000 1.084 127 V CB 0.204 31.953 31.823 -0.122 0.000 0.676 127 V HN 0.779 nan 8.190 nan 0.000 0.469 128 V N -2.739 117.141 119.914 -0.058 0.000 3.085 128 V HA 0.487 4.607 4.120 0.000 0.000 0.345 128 V C 0.917 176.999 176.094 -0.019 0.000 1.397 128 V CA -0.051 62.233 62.300 -0.027 0.000 1.165 128 V CB -0.438 31.388 31.823 0.005 0.000 1.153 128 V HN 0.576 nan 8.190 nan 0.000 0.495 129 R N 0.522 120.999 120.500 -0.039 0.000 3.525 129 R HA -0.144 4.196 4.340 0.000 0.000 0.276 129 R C -0.117 176.192 176.300 0.015 0.000 1.116 129 R CA 1.071 57.162 56.100 -0.015 0.000 0.745 129 R CB -1.458 28.843 30.300 0.001 0.000 1.185 129 R HN 0.649 nan 8.270 nan 0.000 0.454 130 E N -0.270 119.938 120.200 0.014 0.000 3.575 130 E HA 0.160 4.510 4.350 0.000 0.000 0.201 130 E C 0.724 177.346 176.600 0.037 0.000 0.999 130 E CA 0.325 56.747 56.400 0.036 0.000 1.315 130 E CB 0.950 30.670 29.700 0.033 0.000 1.146 130 E HN 0.442 nan 8.360 nan 0.000 0.453 131 G N 0.596 109.416 108.800 0.033 0.000 2.634 131 G HA2 0.454 4.414 3.960 0.000 0.000 0.255 131 G HA3 0.454 4.414 3.960 0.000 0.000 0.255 131 G C -0.366 174.593 174.900 0.099 0.000 1.205 131 G CA -0.135 44.987 45.100 0.037 0.000 0.884 131 G HN 0.179 nan 8.290 nan 0.000 0.549 132 A N 0.368 123.250 122.820 0.103 0.000 2.340 132 A HA 0.716 5.037 4.320 0.000 0.000 0.297 132 A C -0.142 177.542 177.584 0.166 0.000 1.195 132 A CA -0.474 51.679 52.037 0.193 0.000 0.769 132 A CB 1.264 20.346 19.000 0.136 0.000 1.163 132 A HN 0.633 nan 8.150 nan 0.000 0.472 133 T N 2.172 116.832 114.554 0.176 0.000 2.848 133 T HA 0.610 4.960 4.350 0.000 0.000 0.285 133 T C -0.117 174.643 174.700 0.100 0.000 0.995 133 T CA -0.432 61.740 62.100 0.121 0.000 0.970 133 T CB 1.344 70.278 68.868 0.109 0.000 0.976 133 T HN 1.317 nan 8.240 nan 0.000 0.441 134 V N 1.616 121.599 119.914 0.115 0.000 2.815 134 V HA 0.971 5.091 4.120 0.000 0.000 0.314 134 V C -1.311 174.870 176.094 0.144 0.000 1.064 134 V CA -1.201 61.140 62.300 0.068 0.000 0.952 134 V CB 1.357 33.200 31.823 0.032 0.000 1.020 134 V HN 0.923 nan 8.190 nan 0.000 0.439 135 Y N 1.198 121.503 120.300 0.008 0.000 2.562 135 Y HA 0.971 5.521 4.550 0.000 0.000 0.345 135 Y C -0.495 175.408 175.900 0.005 0.000 1.045 135 Y CA -0.911 57.198 58.100 0.015 0.000 1.028 135 Y CB 1.550 40.018 38.460 0.013 0.000 1.297 135 Y HN 1.077 nan 8.280 nan 0.000 0.463 136 A N 1.772 124.646 122.820 0.090 0.000 2.355 136 A HA 0.706 5.026 4.320 0.000 0.000 0.317 136 A C -0.424 177.239 177.584 0.132 0.000 1.094 136 A CA -0.509 51.545 52.037 0.029 0.000 0.764 136 A CB 0.810 19.810 19.000 -0.000 0.000 1.230 136 A HN 1.035 nan 8.150 nan 0.000 0.448 137 T N 0.552 115.173 114.554 0.111 0.000 2.856 137 T HA 0.606 4.956 4.350 0.000 0.000 0.292 137 T C 0.722 175.440 174.700 0.030 0.000 0.980 137 T CA 0.107 62.264 62.100 0.094 0.000 1.091 137 T CB 1.323 70.247 68.868 0.094 0.000 0.936 137 T HN 1.126 nan 8.240 nan 0.000 0.503 138 G N 1.496 110.306 108.800 0.016 0.000 2.588 138 G HA2 0.350 4.310 3.960 0.000 0.000 0.278 138 G HA3 0.350 4.310 3.960 0.000 0.000 0.278 138 G C 1.018 175.869 174.900 -0.083 0.000 1.307 138 G CA -0.350 44.737 45.100 -0.021 0.000 1.016 138 G HN 0.766 nan 8.290 nan 0.000 0.503 139 T N 0.022 114.460 114.554 -0.194 0.000 2.720 139 T HA -0.110 4.240 4.350 0.000 0.000 0.268 139 T C 1.528 175.971 174.700 -0.428 0.000 1.037 139 T CA 1.573 63.441 62.100 -0.387 0.000 1.144 139 T CB -0.229 68.237 68.868 -0.670 0.000 0.864 139 T HN 0.561 nan 8.240 nan 0.000 0.444 140 H N 0.122 119.194 119.070 0.004 0.000 2.652 140 H HA 0.589 5.145 4.556 0.000 0.000 0.274 140 H C 0.839 176.166 175.328 -0.003 0.000 1.021 140 H CA -0.333 55.715 56.048 0.001 0.000 1.187 140 H CB -0.089 29.675 29.762 0.002 0.000 1.505 140 H HN 0.298 nan 8.280 nan 0.000 0.530 141 A N 1.982 124.837 122.820 0.058 0.000 2.454 141 A HA 0.150 4.470 4.320 0.000 0.000 0.260 141 A C 0.484 178.082 177.584 0.022 0.000 1.106 141 A CA -0.281 51.776 52.037 0.034 0.000 0.780 141 A CB 0.277 19.289 19.000 0.021 0.000 1.044 141 A HN 0.342 nan 8.150 nan 0.000 0.498 142 Q N 0.917 120.725 119.800 0.014 0.000 2.368 142 Q HA 0.391 4.731 4.340 0.000 0.000 0.237 142 Q C 1.607 177.608 176.000 0.002 0.000 0.987 142 Q CA 0.113 55.920 55.803 0.007 0.000 0.896 142 Q CB 0.864 29.601 28.738 -0.002 0.000 1.241 142 Q HN 0.758 nan 8.270 nan 0.000 0.485 143 V N 1.321 121.237 119.914 0.003 0.000 2.332 143 V HA -0.302 3.818 4.120 0.000 0.000 0.248 143 V C 2.093 178.185 176.094 -0.003 0.000 1.055 143 V CA 2.910 65.214 62.300 0.006 0.000 1.038 143 V CB -1.675 30.151 31.823 0.005 0.000 0.651 143 V HN 0.913 nan 8.190 nan 0.000 0.450 144 E N 0.307 120.497 120.200 -0.015 0.000 2.268 144 E HA -0.252 4.098 4.350 0.000 0.000 0.195 144 E C 1.803 178.373 176.600 -0.049 0.000 0.995 144 E CA 1.325 57.707 56.400 -0.030 0.000 0.836 144 E CB -0.715 28.966 29.700 -0.032 0.000 0.763 144 E HN 0.852 nan 8.360 nan 0.000 0.491 145 D N 0.056 120.427 120.400 -0.047 0.000 2.097 145 D HA -0.037 4.603 4.640 0.000 0.000 0.197 145 D C 2.281 178.516 176.300 -0.109 0.000 0.984 145 D CA 1.444 55.399 54.000 -0.075 0.000 0.826 145 D CB -0.834 39.932 40.800 -0.056 0.000 0.973 145 D HN 0.437 nan 8.370 nan 0.000 0.460 146 G N 0.812 109.577 108.800 -0.057 0.000 2.446 146 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 146 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 146 G C 1.705 176.523 174.900 -0.137 0.000 1.168 146 G CA 0.467 45.532 45.100 -0.058 0.000 0.771 146 G HN 0.201 nan 8.290 nan 0.000 0.551 147 R N -0.661 119.803 120.500 -0.059 0.000 2.081 147 R HA 0.008 4.348 4.340 0.000 0.000 0.235 147 R C 2.501 178.739 176.300 -0.104 0.000 1.131 147 R CA 1.076 57.143 56.100 -0.055 0.000 0.960 147 R CB -0.539 29.744 30.300 -0.028 0.000 0.856 147 R HN 0.376 nan 8.270 nan 0.000 0.436 148 L N 0.954 122.104 121.223 -0.121 0.000 2.017 148 L HA -0.176 4.164 4.340 0.000 0.000 0.208 148 L C 2.414 179.175 176.870 -0.181 0.000 1.073 148 L CA 1.733 56.492 54.840 -0.135 0.000 0.745 148 L CB -0.394 41.587 42.059 -0.131 0.000 0.894 148 L HN 0.110 nan 8.230 nan 0.000 0.432 149 M N -0.617 118.825 119.600 -0.264 0.000 2.117 149 M HA -0.215 4.265 4.480 0.000 0.000 0.262 149 M C 2.166 178.267 176.300 -0.332 0.000 1.065 149 M CA 2.171 57.273 55.300 -0.329 0.000 1.114 149 M CB -0.459 31.856 32.600 -0.476 0.000 1.361 149 M HN 0.405 nan 8.290 nan 0.000 0.408 150 E N -0.432 119.533 120.200 -0.392 0.000 2.077 150 E HA -0.244 4.106 4.350 0.000 0.000 0.193 150 E C 2.040 178.593 176.600 -0.079 0.000 0.989 150 E CA 1.586 57.877 56.400 -0.182 0.000 0.800 150 E CB -0.130 29.555 29.700 -0.025 0.000 0.746 150 E HN 0.735 nan 8.360 nan 0.000 0.452 151 Q N 0.010 119.761 119.800 -0.082 0.000 2.061 151 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 151 Q C 2.362 178.339 176.000 -0.040 0.000 0.984 151 Q CA 1.492 57.264 55.803 -0.052 0.000 0.846 151 Q CB -0.190 28.511 28.738 -0.061 0.000 0.902 151 Q HN 0.295 nan 8.270 nan 0.000 0.421 152 L N 0.335 121.516 121.223 -0.071 0.000 2.017 152 L HA -0.146 4.194 4.340 0.000 0.000 0.208 152 L C 1.891 178.829 176.870 0.112 0.000 1.073 152 L CA 1.673 56.463 54.840 -0.084 0.000 0.745 152 L CB -0.253 41.690 42.059 -0.192 0.000 0.894 152 L HN 0.163 nan 8.230 nan 0.000 0.432 153 L N -1.410 119.895 121.223 0.136 0.000 2.341 153 L HA -0.014 4.326 4.340 0.000 0.000 0.214 153 L C 2.291 179.238 176.870 0.127 0.000 1.115 153 L CA 0.560 55.535 54.840 0.224 0.000 0.820 153 L CB -0.311 41.854 42.059 0.176 0.000 0.944 153 L HN 0.140 nan 8.230 nan 0.000 0.452 154 S N -0.454 115.283 115.700 0.062 0.000 2.442 154 S HA -0.154 4.316 4.470 0.000 0.000 0.236 154 S C 2.153 176.796 174.600 0.072 0.000 1.007 154 S CA 1.356 59.580 58.200 0.039 0.000 0.965 154 S CB -0.202 63.003 63.200 0.009 0.000 0.773 154 S HN 0.629 nan 8.310 nan 0.000 0.504 155 S N 1.187 116.950 115.700 0.105 0.000 2.481 155 S HA -0.028 4.442 4.470 0.000 0.000 0.231 155 S C 1.382 176.051 174.600 0.115 0.000 0.996 155 S CA 0.816 59.084 58.200 0.113 0.000 0.942 155 S CB -0.341 62.942 63.200 0.138 0.000 0.768 155 S HN 0.481 nan 8.310 nan 0.000 0.520 156 V N -3.094 116.888 119.914 0.113 0.000 3.253 156 V HA 0.794 4.914 4.120 0.000 0.000 0.320 156 V C 0.685 176.801 176.094 0.036 0.000 1.442 156 V CA -0.098 62.226 62.300 0.040 0.000 1.097 156 V CB -0.487 31.297 31.823 -0.065 0.000 1.008 156 V HN 0.743 nan 8.190 nan 0.000 0.463 157 G N 0.269 109.112 108.800 0.073 0.000 2.339 157 G HA2 0.215 4.175 3.960 0.000 0.000 0.275 157 G HA3 0.215 4.175 3.960 0.000 0.000 0.275 157 G C -1.249 173.739 174.900 0.147 0.000 1.323 157 G CA -0.341 44.822 45.100 0.105 0.000 0.927 157 G HN 0.374 nan 8.290 nan 0.000 0.486 158 F N 0.666 120.639 119.950 0.038 0.000 2.484 158 F HA 0.607 5.134 4.527 0.000 0.000 0.360 158 F C 0.473 176.315 175.800 0.069 0.000 1.101 158 F CA -0.266 57.760 58.000 0.043 0.000 1.251 158 F CB 0.904 39.921 39.000 0.028 0.000 1.132 158 F HN 0.632 nan 8.300 nan 0.000 0.570 159 C N 5.932 124.748 119.300 -0.807 0.000 2.701 159 C HA 0.730 5.190 4.460 0.000 0.000 0.336 159 C C -0.729 173.831 174.990 -0.717 0.000 1.123 159 C CA -0.070 58.621 59.018 -0.544 0.000 1.326 159 C CB 0.822 28.487 27.740 -0.125 0.000 1.833 159 C HN 1.045 nan 8.230 nan 0.000 0.473 160 T N 3.115 117.385 114.554 -0.474 0.000 2.894 160 T HA 0.392 4.742 4.350 0.000 0.000 0.309 160 T C -1.270 173.208 174.700 -0.369 0.000 1.208 160 T CA -0.245 61.673 62.100 -0.303 0.000 1.016 160 T CB 1.655 70.376 68.868 -0.246 0.000 1.192 160 T HN 0.883 nan 8.240 nan 0.000 0.491 161 E N 1.881 121.751 120.200 -0.550 0.000 2.354 161 E HA 0.516 4.866 4.350 0.000 0.000 0.269 161 E C -0.404 175.944 176.600 -0.419 0.000 1.036 161 E CA -0.544 55.297 56.400 -0.932 0.000 0.876 161 E CB 0.689 29.984 29.700 -0.676 0.000 1.009 161 E HN 0.515 nan 8.360 nan 0.000 0.416 162 V N 0.695 120.390 119.914 -0.365 0.000 3.078 162 V HA 0.458 4.578 4.120 0.000 0.000 0.311 162 V C -0.427 175.587 176.094 -0.133 0.000 1.138 162 V CA -1.183 61.014 62.300 -0.171 0.000 1.007 162 V CB 1.816 33.580 31.823 -0.098 0.000 1.045 162 V HN 0.591 nan 8.190 nan 0.000 0.432 163 E N 1.292 121.446 120.200 -0.077 0.000 2.413 163 E HA 0.043 4.393 4.350 0.000 0.000 0.263 163 E C 0.849 177.427 176.600 -0.036 0.000 1.015 163 E CA 0.536 56.906 56.400 -0.050 0.000 0.916 163 E CB 1.313 30.994 29.700 -0.033 0.000 0.947 163 E HN 0.967 nan 8.360 nan 0.000 0.440 164 E N 2.117 122.303 120.200 -0.024 0.000 2.160 164 E HA -0.229 4.121 4.350 0.000 0.000 0.195 164 E C 0.807 177.406 176.600 -0.002 0.000 0.991 164 E CA 1.446 57.841 56.400 -0.008 0.000 0.810 164 E CB 0.195 29.894 29.700 -0.001 0.000 0.742 164 E HN 0.459 nan 8.360 nan 0.000 0.466 165 D N -0.050 120.348 120.400 -0.004 0.000 2.378 165 D HA -0.167 4.473 4.640 0.000 0.000 0.222 165 D C 1.683 177.985 176.300 0.003 0.000 0.980 165 D CA 0.575 54.575 54.000 0.001 0.000 0.907 165 D CB -0.285 40.514 40.800 -0.001 0.000 0.899 165 D HN 0.335 nan 8.370 nan 0.000 0.527 166 L N -0.242 120.981 121.223 -0.000 0.000 2.509 166 L HA 0.191 4.531 4.340 0.000 0.000 0.222 166 L C 2.179 179.057 176.870 0.013 0.000 1.123 166 L CA 0.063 54.906 54.840 0.005 0.000 0.856 166 L CB -0.115 41.944 42.059 -0.000 0.000 0.985 166 L HN 0.024 nan 8.230 nan 0.000 0.456 167 I N 0.050 120.629 120.570 0.015 0.000 2.315 167 I HA -0.234 3.936 4.170 0.000 0.000 0.248 167 I C 1.958 178.094 176.117 0.032 0.000 1.117 167 I CA 0.996 62.312 61.300 0.026 0.000 1.404 167 I CB -0.290 37.729 38.000 0.031 0.000 1.071 167 I HN 0.240 nan 8.210 nan 0.000 0.419 168 D N 1.479 121.897 120.400 0.029 0.000 2.123 168 D HA -0.178 4.462 4.640 0.000 0.000 0.196 168 D C 2.255 178.574 176.300 0.032 0.000 0.992 168 D CA 1.668 55.687 54.000 0.031 0.000 0.833 168 D CB -0.154 40.663 40.800 0.028 0.000 0.954 168 D HN 0.359 nan 8.370 nan 0.000 0.455 169 A N 0.548 123.384 122.820 0.028 0.000 1.898 169 A HA -0.105 4.215 4.320 0.000 0.000 0.216 169 A C 2.543 180.146 177.584 0.033 0.000 1.181 169 A CA 1.052 53.106 52.037 0.028 0.000 0.620 169 A CB -0.711 18.302 19.000 0.021 0.000 0.819 169 A HN 0.138 nan 8.150 nan 0.000 0.442 170 V N 0.159 120.093 119.914 0.033 0.000 2.332 170 V HA -0.271 3.849 4.120 0.000 0.000 0.248 170 V C 2.743 178.857 176.094 0.034 0.000 1.055 170 V CA 2.531 64.853 62.300 0.037 0.000 1.038 170 V CB -1.425 30.425 31.823 0.045 0.000 0.651 170 V HN 0.628 nan 8.190 nan 0.000 0.450 171 T N 0.496 115.071 114.554 0.035 0.000 2.699 171 T HA -0.184 4.167 4.350 0.000 0.000 0.268 171 T C 1.895 176.611 174.700 0.027 0.000 1.036 171 T CA 1.680 63.798 62.100 0.029 0.000 1.147 171 T CB -0.736 68.154 68.868 0.037 0.000 0.862 171 T HN 0.636 nan 8.240 nan 0.000 0.446 172 G N 0.518 109.347 108.800 0.048 0.000 2.448 172 G HA2 -0.038 3.922 3.960 0.000 0.000 0.219 172 G HA3 -0.038 3.922 3.960 0.000 0.000 0.219 172 G C 1.403 176.378 174.900 0.125 0.000 1.127 172 G CA 0.642 45.794 45.100 0.087 0.000 0.766 172 G HN 0.388 nan 8.290 nan 0.000 0.552 173 L N 0.899 122.165 121.223 0.072 0.000 2.327 173 L HA 0.231 4.571 4.340 0.000 0.000 0.192 173 L C 2.870 179.739 176.870 -0.002 0.000 1.158 173 L CA 2.383 57.269 54.840 0.075 0.000 0.813 173 L CB -0.555 41.531 42.059 0.045 0.000 1.021 173 L HN 0.186 nan 8.230 nan 0.000 0.481 174 S N -1.139 114.551 115.700 -0.016 0.000 2.478 174 S HA 0.128 4.598 4.470 0.000 0.000 0.222 174 S C 1.914 176.469 174.600 -0.076 0.000 1.008 174 S CA 0.263 58.436 58.200 -0.046 0.000 0.928 174 S CB -0.848 62.354 63.200 0.002 0.000 0.781 174 S HN 0.454 nan 8.310 nan 0.000 0.518 175 G N 1.767 110.534 108.800 -0.055 0.000 2.414 175 G HA2 -0.088 3.872 3.960 0.000 0.000 0.215 175 G HA3 -0.088 3.872 3.960 0.000 0.000 0.215 175 G C 1.522 176.344 174.900 -0.130 0.000 1.188 175 G CA 0.938 46.004 45.100 -0.055 0.000 0.783 175 G HN 0.570 nan 8.290 nan 0.000 0.537 176 S N 0.621 116.201 115.700 -0.199 0.000 2.496 176 S HA 0.087 4.557 4.470 0.000 0.000 0.224 176 S C 2.420 176.492 174.600 -0.880 0.000 0.996 176 S CA 0.692 58.654 58.200 -0.397 0.000 0.927 176 S CB -0.118 62.926 63.200 -0.259 0.000 0.774 176 S HN 0.524 nan 8.310 nan 0.000 0.524 177 G N 3.130 111.502 108.800 -0.714 0.000 2.513 177 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 177 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 177 G C -0.814 173.746 174.900 -0.568 0.000 1.160 177 G CA 0.918 45.608 45.100 -0.684 0.000 0.767 177 G HN 0.419 nan 8.290 nan 0.000 0.571 178 P HA -0.094 nan 4.420 nan 0.000 0.216 178 P C 2.181 178.980 177.300 -0.835 0.000 1.150 178 P CA 2.010 64.718 63.100 -0.653 0.000 0.843 178 P CB -0.196 31.230 31.700 -0.456 0.000 0.787 179 A N -1.365 121.193 122.820 -0.437 0.000 1.933 179 A HA -0.231 4.089 4.320 0.000 0.000 0.218 179 A C 1.948 179.527 177.584 -0.008 0.000 1.175 179 A CA 1.480 53.453 52.037 -0.108 0.000 0.628 179 A CB -1.836 17.155 19.000 -0.014 0.000 0.814 179 A HN 0.114 nan 8.150 nan 0.000 0.444 180 Y N -0.079 120.163 120.300 -0.097 0.000 2.181 180 Y HA -0.069 4.481 4.550 0.000 0.000 0.288 180 Y C 2.925 178.780 175.900 -0.076 0.000 1.146 180 Y CA 0.182 58.241 58.100 -0.069 0.000 1.164 180 Y CB -1.452 36.959 38.460 -0.082 0.000 0.982 180 Y HN 0.313 nan 8.280 nan 0.000 0.515 181 A N 0.023 122.810 122.820 -0.055 0.000 1.902 181 A HA -0.141 4.179 4.320 0.000 0.000 0.217 181 A C 1.974 179.541 177.584 -0.028 0.000 1.181 181 A CA 1.546 53.518 52.037 -0.107 0.000 0.623 181 A CB -1.212 17.629 19.000 -0.266 0.000 0.818 181 A HN 0.321 nan 8.150 nan 0.000 0.443 182 F N 0.702 120.682 119.950 0.050 0.000 2.186 182 F HA -0.084 4.443 4.527 0.000 0.000 0.299 182 F C 2.715 178.547 175.800 0.052 0.000 1.090 182 F CA 1.418 59.442 58.000 0.040 0.000 1.307 182 F CB -1.449 37.565 39.000 0.023 0.000 1.019 182 F HN 0.122 nan 8.300 nan 0.000 0.489 183 T N 0.122 114.820 114.554 0.240 0.000 2.708 183 T HA -0.171 4.179 4.350 0.000 0.000 0.266 183 T C 2.350 177.134 174.700 0.140 0.000 1.037 183 T CA 1.476 63.677 62.100 0.169 0.000 1.146 183 T CB -0.717 68.243 68.868 0.154 0.000 0.865 183 T HN 0.268 nan 8.240 nan 0.000 0.435 184 A N 1.123 124.026 122.820 0.138 0.000 1.908 184 A HA -0.017 4.303 4.320 0.000 0.000 0.218 184 A C 2.314 179.966 177.584 0.114 0.000 1.181 184 A CA 1.298 53.415 52.037 0.133 0.000 0.627 184 A CB -0.857 18.228 19.000 0.142 0.000 0.818 184 A HN 0.478 nan 8.150 nan 0.000 0.445 185 L N -0.879 120.418 121.223 0.123 0.000 2.109 185 L HA -0.155 4.185 4.340 0.000 0.000 0.207 185 L C 2.409 179.335 176.870 0.093 0.000 1.086 185 L CA 1.480 56.386 54.840 0.111 0.000 0.760 185 L CB -0.523 41.622 42.059 0.144 0.000 0.910 185 L HN 0.382 nan 8.230 nan 0.000 0.437 186 D N 0.242 120.703 120.400 0.102 0.000 2.104 186 D HA -0.198 4.442 4.640 0.000 0.000 0.194 186 D C 2.147 178.482 176.300 0.059 0.000 0.994 186 D CA 1.580 55.624 54.000 0.073 0.000 0.830 186 D CB 0.142 40.987 40.800 0.076 0.000 0.959 186 D HN 0.246 nan 8.370 nan 0.000 0.452 187 A N 0.117 122.978 122.820 0.067 0.000 1.877 187 A HA -0.096 4.224 4.320 0.000 0.000 0.216 187 A C 2.543 180.152 177.584 0.041 0.000 1.186 187 A CA 1.184 53.254 52.037 0.055 0.000 0.620 187 A CB -0.909 18.132 19.000 0.068 0.000 0.822 187 A HN 0.359 nan 8.150 nan 0.000 0.443 188 L N -0.752 120.499 121.223 0.046 0.000 2.083 188 L HA -0.215 4.125 4.340 0.000 0.000 0.209 188 L C 3.103 179.988 176.870 0.026 0.000 1.083 188 L CA 1.039 55.898 54.840 0.031 0.000 0.752 188 L CB -0.501 41.580 42.059 0.037 0.000 0.899 188 L HN 0.457 nan 8.230 nan 0.000 0.433 189 A N -0.225 122.615 122.820 0.033 0.000 1.877 189 A HA -0.248 4.072 4.320 0.000 0.000 0.216 189 A C 1.946 179.541 177.584 0.019 0.000 1.186 189 A CA 2.001 54.053 52.037 0.025 0.000 0.620 189 A CB -0.566 18.452 19.000 0.029 0.000 0.822 189 A HN 0.344 nan 8.150 nan 0.000 0.443 190 D N -0.265 120.148 120.400 0.021 0.000 2.123 190 D HA -0.116 4.524 4.640 0.000 0.000 0.196 190 D C 2.084 178.390 176.300 0.010 0.000 0.992 190 D CA 1.529 55.539 54.000 0.015 0.000 0.833 190 D CB -0.758 40.053 40.800 0.019 0.000 0.954 190 D HN 0.436 nan 8.370 nan 0.000 0.455 191 G N 0.372 109.178 108.800 0.010 0.000 2.446 191 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 191 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 191 G C 1.728 176.629 174.900 0.001 0.000 1.168 191 G CA 1.262 46.364 45.100 0.003 0.000 0.771 191 G HN 0.415 nan 8.290 nan 0.000 0.551 192 G N 0.240 109.043 108.800 0.004 0.000 2.418 192 G HA2 -0.145 3.815 3.960 0.000 0.000 0.217 192 G HA3 -0.145 3.815 3.960 0.000 0.000 0.217 192 G C 1.795 176.696 174.900 0.002 0.000 1.158 192 G CA 1.259 46.361 45.100 0.003 0.000 0.771 192 G HN 0.339 nan 8.290 nan 0.000 0.545 193 V N 0.852 120.769 119.914 0.004 0.000 2.343 193 V HA -0.153 3.967 4.120 0.000 0.000 0.247 193 V C 2.668 178.763 176.094 0.001 0.000 1.051 193 V CA 2.213 64.515 62.300 0.003 0.000 1.036 193 V CB -0.423 31.403 31.823 0.005 0.000 0.654 193 V HN 0.437 nan 8.190 nan 0.000 0.451 194 K N -0.450 119.951 120.400 0.001 0.000 2.113 194 K HA -0.210 4.110 4.320 0.000 0.000 0.208 194 K C 1.770 178.369 176.600 -0.002 0.000 1.047 194 K CA 1.576 57.862 56.287 -0.001 0.000 0.928 194 K CB -0.074 32.426 32.500 -0.001 0.000 0.716 194 K HN 0.269 nan 8.250 nan 0.000 0.446 195 M N -0.680 118.918 119.600 -0.003 0.000 2.494 195 M HA 0.162 4.642 4.480 0.000 0.000 0.232 195 M C 0.980 177.277 176.300 -0.004 0.000 1.137 195 M CA 0.712 56.010 55.300 -0.005 0.000 1.012 195 M CB 0.383 32.979 32.600 -0.006 0.000 1.567 195 M HN 0.451 nan 8.290 nan 0.000 0.486 196 G N 0.413 109.211 108.800 -0.003 0.000 2.192 196 G HA2 -0.157 3.803 3.960 0.000 0.000 0.193 196 G HA3 -0.157 3.803 3.960 0.000 0.000 0.193 196 G C -0.012 174.887 174.900 -0.002 0.000 0.999 196 G CA -0.527 44.572 45.100 -0.003 0.000 0.659 196 G HN 0.393 nan 8.290 nan 0.000 0.503 197 L N 1.566 122.788 121.223 -0.001 0.000 2.371 197 L HA 0.416 4.756 4.340 0.000 0.000 0.272 197 L C -1.654 175.216 176.870 0.001 0.000 1.124 197 L CA -2.018 52.822 54.840 0.000 0.000 0.816 197 L CB 0.595 42.655 42.059 0.001 0.000 1.129 197 L HN -0.102 nan 8.230 nan 0.000 0.448 198 P HA 0.030 nan 4.420 nan 0.000 0.266 198 P C 0.101 177.403 177.300 0.003 0.000 1.195 198 P CA -0.302 62.798 63.100 0.001 0.000 0.768 198 P CB 0.638 32.338 31.700 0.001 0.000 0.838 199 R N 4.196 124.698 120.500 0.003 0.000 2.083 199 R HA -0.186 4.154 4.340 0.000 0.000 0.237 199 R C 2.191 178.494 176.300 0.005 0.000 1.137 199 R CA 1.962 58.065 56.100 0.004 0.000 0.951 199 R CB -0.747 29.554 30.300 0.003 0.000 0.851 199 R HN 0.370 nan 8.270 nan 0.000 0.434 200 R N -0.219 120.283 120.500 0.003 0.000 2.083 200 R HA -0.161 4.179 4.340 0.000 0.000 0.237 200 R C 2.131 178.435 176.300 0.006 0.000 1.137 200 R CA 1.896 57.998 56.100 0.003 0.000 0.951 200 R CB -0.548 29.753 30.300 0.001 0.000 0.851 200 R HN 0.346 nan 8.270 nan 0.000 0.434 201 L N 0.744 121.970 121.223 0.005 0.000 2.046 201 L HA -0.038 4.302 4.340 0.000 0.000 0.208 201 L C 2.317 179.192 176.870 0.008 0.000 1.077 201 L CA 2.153 56.996 54.840 0.006 0.000 0.747 201 L CB -0.666 41.395 42.059 0.004 0.000 0.896 201 L HN 0.283 nan 8.230 nan 0.000 0.432 202 A N -1.170 121.655 122.820 0.009 0.000 1.902 202 A HA -0.141 4.179 4.320 0.000 0.000 0.217 202 A C 2.256 179.851 177.584 0.017 0.000 1.181 202 A CA 1.959 54.003 52.037 0.011 0.000 0.623 202 A CB -1.084 17.922 19.000 0.010 0.000 0.818 202 A HN 0.310 nan 8.150 nan 0.000 0.443 203 V N -0.026 119.899 119.914 0.018 0.000 2.295 203 V HA -0.244 3.876 4.120 0.000 0.000 0.246 203 V C 2.674 178.784 176.094 0.027 0.000 1.049 203 V CA 2.386 64.701 62.300 0.025 0.000 1.024 203 V CB -0.799 31.036 31.823 0.020 0.000 0.648 203 V HN 0.639 nan 8.190 nan 0.000 0.447 204 R N 0.334 120.846 120.500 0.020 0.000 2.073 204 R HA -0.106 4.234 4.340 0.000 0.000 0.234 204 R C 2.071 178.383 176.300 0.019 0.000 1.134 204 R CA 1.838 57.949 56.100 0.019 0.000 0.952 204 R CB -0.760 29.548 30.300 0.013 0.000 0.850 204 R HN 0.484 nan 8.270 nan 0.000 0.433 205 L N -0.926 120.307 121.223 0.016 0.000 2.056 205 L HA 0.022 4.362 4.340 0.000 0.000 0.207 205 L C 2.422 179.303 176.870 0.019 0.000 1.078 205 L CA 1.383 56.232 54.840 0.014 0.000 0.749 205 L CB -0.876 41.189 42.059 0.010 0.000 0.901 205 L HN 0.479 nan 8.230 nan 0.000 0.433 206 G N -0.278 108.536 108.800 0.024 0.000 2.421 206 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 206 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 206 G C 1.774 176.697 174.900 0.038 0.000 1.171 206 G CA 0.848 45.966 45.100 0.031 0.000 0.775 206 G HN 0.455 nan 8.290 nan 0.000 0.543 207 A N 0.100 122.946 122.820 0.044 0.000 1.902 207 A HA -0.091 4.229 4.320 0.000 0.000 0.217 207 A C 2.329 179.936 177.584 0.037 0.000 1.181 207 A CA 2.290 54.358 52.037 0.051 0.000 0.623 207 A CB -0.500 18.536 19.000 0.060 0.000 0.818 207 A HN 0.404 nan 8.150 nan 0.000 0.443 208 Q N -0.113 119.703 119.800 0.027 0.000 2.084 208 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 208 Q C 2.061 178.069 176.000 0.015 0.000 0.978 208 Q CA 2.143 57.957 55.803 0.018 0.000 0.844 208 Q CB -0.632 28.114 28.738 0.013 0.000 0.898 208 Q HN 0.567 nan 8.270 nan 0.000 0.426 209 A N -0.259 122.571 122.820 0.017 0.000 1.883 209 A HA -0.161 4.159 4.320 0.000 0.000 0.217 209 A C 1.921 179.516 177.584 0.018 0.000 1.186 209 A CA 1.574 53.619 52.037 0.015 0.000 0.624 209 A CB -0.731 18.278 19.000 0.015 0.000 0.822 209 A HN 0.412 nan 8.150 nan 0.000 0.444 210 L N -0.764 120.474 121.223 0.025 0.000 2.056 210 L HA -0.076 4.264 4.340 0.000 0.000 0.207 210 L C 2.457 179.337 176.870 0.018 0.000 1.078 210 L CA 1.548 56.404 54.840 0.026 0.000 0.749 210 L CB -0.814 41.266 42.059 0.035 0.000 0.901 210 L HN 0.506 nan 8.230 nan 0.000 0.433 211 L N -0.958 120.276 121.223 0.017 0.000 2.017 211 L HA -0.155 4.185 4.340 0.000 0.000 0.208 211 L C 2.327 179.198 176.870 0.002 0.000 1.073 211 L CA 1.746 56.593 54.840 0.012 0.000 0.745 211 L CB -0.753 41.315 42.059 0.016 0.000 0.894 211 L HN 0.359 nan 8.230 nan 0.000 0.432 212 G N -1.139 107.660 108.800 -0.001 0.000 2.402 212 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 212 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 212 G C 1.618 176.511 174.900 -0.011 0.000 1.162 212 G CA 0.690 45.782 45.100 -0.014 0.000 0.777 212 G HN 0.576 nan 8.290 nan 0.000 0.539 213 A N 1.240 124.061 122.820 0.001 0.000 1.902 213 A HA 0.254 4.574 4.320 0.000 0.000 0.217 213 A C 2.831 180.420 177.584 0.007 0.000 1.181 213 A CA 2.287 54.327 52.037 0.006 0.000 0.623 213 A CB -0.851 18.157 19.000 0.015 0.000 0.818 213 A HN 0.788 nan 8.150 nan 0.000 0.443 214 A N -0.202 122.622 122.820 0.007 0.000 1.883 214 A HA -0.217 4.103 4.320 0.000 0.000 0.217 214 A C 2.164 179.761 177.584 0.021 0.000 1.186 214 A CA 2.128 54.169 52.037 0.006 0.000 0.624 214 A CB -0.517 18.484 19.000 0.002 0.000 0.822 214 A HN 0.550 nan 8.150 nan 0.000 0.444 215 K N -1.011 119.400 120.400 0.018 0.000 2.057 215 K HA -0.112 4.208 4.320 0.000 0.000 0.207 215 K C 2.156 178.782 176.600 0.044 0.000 1.049 215 K CA 1.594 57.901 56.287 0.032 0.000 0.931 215 K CB -0.259 32.205 32.500 -0.060 0.000 0.714 215 K HN 0.513 nan 8.250 nan 0.000 0.440 216 M N 0.460 120.059 119.600 -0.002 0.000 2.082 216 M HA -0.222 4.258 4.480 0.000 0.000 0.258 216 M C 2.208 178.541 176.300 0.056 0.000 1.069 216 M CA 1.290 56.598 55.300 0.015 0.000 1.102 216 M CB -0.331 32.271 32.600 0.003 0.000 1.336 216 M HN 0.208 nan 8.290 nan 0.000 0.404 217 L N 0.581 121.826 121.223 0.035 0.000 2.046 217 L HA -0.147 4.193 4.340 0.000 0.000 0.208 217 L C 2.053 178.936 176.870 0.023 0.000 1.077 217 L CA 1.793 56.643 54.840 0.016 0.000 0.747 217 L CB -0.706 41.345 42.059 -0.013 0.000 0.896 217 L HN 0.262 nan 8.230 nan 0.000 0.432 218 L N -1.392 119.864 121.223 0.054 0.000 2.131 218 L HA -0.215 4.125 4.340 0.000 0.000 0.210 218 L C 2.035 178.912 176.870 0.012 0.000 1.092 218 L CA 0.978 55.834 54.840 0.027 0.000 0.759 218 L CB -0.542 41.550 42.059 0.055 0.000 0.903 218 L HN 0.376 nan 8.230 nan 0.000 0.435 219 H N -2.127 116.931 119.070 -0.019 0.000 2.553 219 H HA 0.154 4.710 4.556 0.000 0.000 0.265 219 H C 0.920 176.245 175.328 -0.006 0.000 0.964 219 H CA -0.108 55.935 56.048 -0.008 0.000 1.156 219 H CB 0.360 30.121 29.762 -0.002 0.000 1.411 219 H HN 0.044 nan 8.280 nan 0.000 0.558 220 S N -0.120 115.632 115.700 0.086 0.000 2.578 220 S HA 0.373 4.843 4.470 0.000 0.000 0.283 220 S C 1.323 175.935 174.600 0.020 0.000 1.195 220 S CA 0.137 58.367 58.200 0.049 0.000 1.050 220 S CB 1.026 64.250 63.200 0.040 0.000 1.012 220 S HN 0.570 nan 8.310 nan 0.000 0.511 221 E N 2.527 122.740 120.200 0.022 0.000 2.502 221 E HA 0.139 4.489 4.350 0.000 0.000 0.194 221 E C 0.425 177.041 176.600 0.026 0.000 1.062 221 E CA 0.296 56.706 56.400 0.017 0.000 0.867 221 E CB -0.140 29.571 29.700 0.018 0.000 0.888 221 E HN 0.670 nan 8.360 nan 0.000 0.510 222 Q N 0.123 119.942 119.800 0.031 0.000 2.214 222 Q HA 0.238 4.578 4.340 0.000 0.000 0.251 222 Q C -0.476 175.560 176.000 0.061 0.000 0.936 222 Q CA -0.729 55.107 55.803 0.054 0.000 0.894 222 Q CB 1.096 29.865 28.738 0.051 0.000 1.252 222 Q HN 0.580 nan 8.270 nan 0.000 0.448 223 H N 3.348 122.420 119.070 0.004 0.000 2.815 223 H HA 0.022 4.578 4.556 0.000 0.000 0.350 223 H C -1.488 173.844 175.328 0.007 0.000 1.080 223 H CA -1.314 54.736 56.048 0.003 0.000 1.433 223 H CB 1.149 30.913 29.762 0.003 0.000 1.432 223 H HN 0.298 nan 8.280 nan 0.000 0.592 224 P HA -0.130 nan 4.420 nan 0.000 0.217 224 P C 1.362 178.732 177.300 0.118 0.000 1.148 224 P CA 1.613 64.686 63.100 -0.045 0.000 0.828 224 P CB -0.151 31.470 31.700 -0.132 0.000 0.783 225 G N 0.077 109.087 108.800 0.350 0.000 2.422 225 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 225 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 225 G C 1.755 176.735 174.900 0.133 0.000 1.146 225 G CA 0.714 45.953 45.100 0.232 0.000 0.769 225 G HN 0.266 nan 8.290 nan 0.000 0.547 226 Q N 0.293 120.182 119.800 0.150 0.000 2.084 226 Q HA 0.068 4.408 4.340 0.000 0.000 0.202 226 Q C 2.459 178.495 176.000 0.061 0.000 0.978 226 Q CA 1.082 56.932 55.803 0.080 0.000 0.844 226 Q CB -0.452 28.334 28.738 0.079 0.000 0.898 226 Q HN 0.500 nan 8.270 nan 0.000 0.426 227 L N 0.172 121.434 121.223 0.066 0.000 2.093 227 L HA -0.138 4.202 4.340 0.000 0.000 0.208 227 L C 2.558 179.451 176.870 0.040 0.000 1.085 227 L CA 1.385 56.251 54.840 0.044 0.000 0.755 227 L CB -0.614 41.466 42.059 0.035 0.000 0.904 227 L HN 0.275 nan 8.230 nan 0.000 0.435 228 K N 0.594 121.023 120.400 0.050 0.000 2.009 228 K HA -0.237 4.083 4.320 0.000 0.000 0.210 228 K C 1.630 178.250 176.600 0.033 0.000 1.049 228 K CA 2.141 58.454 56.287 0.043 0.000 0.929 228 K CB -0.114 32.419 32.500 0.055 0.000 0.714 228 K HN 0.201 nan 8.250 nan 0.000 0.440 229 D N 0.932 121.352 120.400 0.034 0.000 2.149 229 D HA -0.179 4.461 4.640 0.000 0.000 0.194 229 D C 1.674 177.986 176.300 0.019 0.000 1.001 229 D CA 1.174 55.187 54.000 0.022 0.000 0.849 229 D CB -0.584 40.227 40.800 0.019 0.000 0.939 229 D HN 0.291 nan 8.370 nan 0.000 0.449 230 N N -0.213 118.501 118.700 0.022 0.000 2.289 230 N HA -0.088 4.652 4.740 0.000 0.000 0.184 230 N C 1.558 177.078 175.510 0.016 0.000 1.016 230 N CA 0.312 53.373 53.050 0.019 0.000 0.872 230 N CB -0.018 38.481 38.487 0.020 0.000 0.973 230 N HN 0.137 nan 8.380 nan 0.000 0.433 231 V N -0.432 119.493 119.914 0.018 0.000 3.650 231 V HA 0.132 4.252 4.120 0.000 0.000 0.271 231 V C 0.267 176.371 176.094 0.017 0.000 1.281 231 V CA 0.386 62.696 62.300 0.016 0.000 1.120 231 V CB 0.089 31.921 31.823 0.016 0.000 0.856 231 V HN 0.042 nan 8.190 nan 0.000 0.443 232 S N 1.941 117.652 115.700 0.018 0.000 2.695 232 S HA 0.278 4.748 4.470 0.000 0.000 0.275 232 S C 0.511 175.123 174.600 0.021 0.000 1.203 232 S CA -0.349 57.863 58.200 0.021 0.000 1.061 232 S CB 0.443 63.654 63.200 0.019 0.000 1.152 232 S HN 0.602 nan 8.310 nan 0.000 0.495 233 S N 3.113 118.826 115.700 0.023 0.000 2.564 233 S HA 0.331 4.801 4.470 0.000 0.000 0.278 233 S C -2.743 171.874 174.600 0.029 0.000 1.333 233 S CA -1.262 56.951 58.200 0.021 0.000 1.048 233 S CB -0.259 62.951 63.200 0.017 0.000 0.900 233 S HN 0.255 nan 8.310 nan 0.000 0.505 234 P HA 0.218 nan 4.420 nan 0.000 0.261 234 P C 1.138 178.465 177.300 0.046 0.000 1.183 234 P CA 1.318 64.434 63.100 0.027 0.000 0.761 234 P CB -0.040 31.670 31.700 0.016 0.000 0.785 235 G N 2.134 110.979 108.800 0.074 0.000 2.189 235 G HA2 -0.197 3.763 3.960 0.000 0.000 0.267 235 G HA3 -0.197 3.763 3.960 0.000 0.000 0.267 235 G C 0.669 175.660 174.900 0.152 0.000 0.975 235 G CA 0.034 45.213 45.100 0.131 0.000 0.644 235 G HN 0.892 nan 8.290 nan 0.000 0.537 236 G N -1.265 107.607 108.800 0.120 0.000 2.543 236 G HA2 0.689 4.649 3.960 0.000 0.000 0.290 236 G HA3 0.689 4.649 3.960 0.000 0.000 0.290 236 G C 1.331 176.279 174.900 0.080 0.000 1.310 236 G CA 0.822 45.958 45.100 0.059 0.000 1.025 236 G HN 1.192 nan 8.290 nan 0.000 0.502 237 A N -0.889 121.931 122.820 -0.000 0.000 1.883 237 A HA -0.050 4.270 4.320 0.000 0.000 0.217 237 A C 2.474 180.095 177.584 0.062 0.000 1.186 237 A CA 2.616 54.650 52.037 -0.006 0.000 0.624 237 A CB -1.090 17.895 19.000 -0.025 0.000 0.822 237 A HN 0.576 nan 8.150 nan 0.000 0.444 238 T N -0.117 114.468 114.554 0.051 0.000 2.708 238 T HA -0.134 4.216 4.350 0.000 0.000 0.266 238 T C 1.845 176.583 174.700 0.062 0.000 1.037 238 T CA 1.558 63.683 62.100 0.042 0.000 1.146 238 T CB -0.348 68.535 68.868 0.025 0.000 0.865 238 T HN 0.352 nan 8.240 nan 0.000 0.435 239 I N 0.742 121.361 120.570 0.082 0.000 2.286 239 I HA -0.148 4.022 4.170 0.000 0.000 0.248 239 I C 2.079 178.239 176.117 0.072 0.000 1.115 239 I CA 1.490 62.827 61.300 0.061 0.000 1.392 239 I CB -0.379 37.644 38.000 0.039 0.000 1.065 239 I HN 0.254 nan 8.210 nan 0.000 0.418 240 H N 0.295 119.383 119.070 0.031 0.000 2.352 240 H HA -0.073 4.483 4.556 0.000 0.000 0.299 240 H C 2.234 177.585 175.328 0.039 0.000 1.097 240 H CA 1.864 57.943 56.048 0.051 0.000 1.311 240 H CB -0.551 29.228 29.762 0.028 0.000 1.377 240 H HN 0.433 nan 8.280 nan 0.000 0.504 241 A N 0.398 123.291 122.820 0.122 0.000 1.930 241 A HA -0.081 4.239 4.320 0.000 0.000 0.217 241 A C 2.354 179.933 177.584 -0.008 0.000 1.175 241 A CA 1.100 53.156 52.037 0.031 0.000 0.627 241 A CB -0.664 18.336 19.000 0.000 0.000 0.815 241 A HN 0.339 nan 8.150 nan 0.000 0.443 242 L N -1.576 119.654 121.223 0.012 0.000 2.083 242 L HA -0.211 4.129 4.340 0.000 0.000 0.209 242 L C 2.594 179.497 176.870 0.054 0.000 1.083 242 L CA 1.707 56.546 54.840 -0.001 0.000 0.752 242 L CB -0.750 41.316 42.059 0.011 0.000 0.899 242 L HN 0.642 nan 8.230 nan 0.000 0.433 243 H N -0.039 118.998 119.070 -0.055 0.000 2.319 243 H HA -0.172 4.384 4.556 0.000 0.000 0.299 243 H C 2.293 177.594 175.328 -0.046 0.000 1.092 243 H CA 1.848 57.862 56.048 -0.057 0.000 1.302 243 H CB 0.300 30.005 29.762 -0.095 0.000 1.373 243 H HN 0.256 nan 8.280 nan 0.000 0.497 244 V N -0.403 119.476 119.914 -0.057 0.000 2.407 244 V HA -0.209 3.911 4.120 0.000 0.000 0.248 244 V C 2.379 178.424 176.094 -0.082 0.000 1.055 244 V CA 1.536 63.762 62.300 -0.124 0.000 1.049 244 V CB -0.914 30.850 31.823 -0.099 0.000 0.662 244 V HN 0.330 nan 8.190 nan 0.000 0.455 245 L N -0.148 121.019 121.223 -0.095 0.000 2.017 245 L HA -0.106 4.234 4.340 0.000 0.000 0.208 245 L C 3.104 179.998 176.870 0.040 0.000 1.073 245 L CA 2.024 56.790 54.840 -0.124 0.000 0.745 245 L CB -0.841 41.001 42.059 -0.361 0.000 0.894 245 L HN 0.315 nan 8.230 nan 0.000 0.432 246 E N -0.069 120.173 120.200 0.069 0.000 2.110 246 E HA -0.170 4.180 4.350 0.000 0.000 0.193 246 E C 2.361 179.016 176.600 0.091 0.000 0.988 246 E CA 1.384 57.853 56.400 0.114 0.000 0.804 246 E CB -0.219 29.566 29.700 0.141 0.000 0.745 246 E HN 0.377 nan 8.360 nan 0.000 0.458 247 S N 0.055 115.782 115.700 0.045 0.000 2.423 247 S HA -0.066 4.404 4.470 0.000 0.000 0.231 247 S C 1.837 176.444 174.600 0.010 0.000 1.014 247 S CA 0.984 59.184 58.200 -0.000 0.000 0.965 247 S CB -0.126 63.005 63.200 -0.116 0.000 0.785 247 S HN 0.427 nan 8.310 nan 0.000 0.495 248 G N 0.088 108.904 108.800 0.027 0.000 2.985 248 G HA2 0.375 4.335 3.960 0.000 0.000 0.209 248 G HA3 0.375 4.335 3.960 0.000 0.000 0.209 248 G C 0.888 175.833 174.900 0.074 0.000 1.165 248 G CA 0.189 45.317 45.100 0.047 0.000 0.776 248 G HN 0.739 nan 8.290 nan 0.000 0.541 249 G N -0.107 108.746 108.800 0.087 0.000 2.246 249 G HA2 -0.348 3.612 3.960 0.000 0.000 0.273 249 G HA3 -0.348 3.612 3.960 0.000 0.000 0.273 249 G C 0.703 175.668 174.900 0.108 0.000 1.055 249 G CA 0.435 45.583 45.100 0.081 0.000 0.851 249 G HN 0.447 nan 8.290 nan 0.000 0.500 250 F N 0.674 120.619 119.950 -0.009 0.000 2.087 250 F HA -0.196 4.331 4.527 0.000 0.000 0.299 250 F C 2.655 178.442 175.800 -0.021 0.000 1.100 250 F CA 2.637 60.629 58.000 -0.014 0.000 1.226 250 F CB -0.191 38.806 39.000 -0.004 0.000 0.983 250 F HN 0.325 nan 8.300 nan 0.000 0.479 251 R N 0.074 120.579 120.500 0.009 0.000 2.083 251 R HA -0.173 4.167 4.340 0.000 0.000 0.237 251 R C 2.626 178.842 176.300 -0.139 0.000 1.137 251 R CA 1.847 57.883 56.100 -0.107 0.000 0.951 251 R CB -0.890 29.419 30.300 0.016 0.000 0.851 251 R HN 0.493 nan 8.270 nan 0.000 0.434 252 S N 1.063 116.720 115.700 -0.072 0.000 2.399 252 S HA -0.103 4.367 4.470 0.000 0.000 0.231 252 S C 2.035 176.567 174.600 -0.113 0.000 1.022 252 S CA 0.986 59.144 58.200 -0.070 0.000 0.983 252 S CB -0.420 62.761 63.200 -0.031 0.000 0.803 252 S HN 0.239 nan 8.310 nan 0.000 0.480 253 L N 0.356 121.491 121.223 -0.147 0.000 2.056 253 L HA 0.009 4.349 4.340 0.000 0.000 0.207 253 L C 2.637 179.347 176.870 -0.266 0.000 1.078 253 L CA 1.090 55.824 54.840 -0.177 0.000 0.749 253 L CB -0.673 41.290 42.059 -0.160 0.000 0.901 253 L HN 0.310 nan 8.230 nan 0.000 0.433 254 L N -0.377 120.635 121.223 -0.351 0.000 2.093 254 L HA -0.174 4.166 4.340 0.000 0.000 0.208 254 L C 2.470 179.179 176.870 -0.268 0.000 1.085 254 L CA 1.092 55.702 54.840 -0.383 0.000 0.755 254 L CB -0.337 41.469 42.059 -0.421 0.000 0.904 254 L HN 0.169 nan 8.230 nan 0.000 0.435 255 I N -0.086 120.372 120.570 -0.187 0.000 2.163 255 I HA -0.303 3.867 4.170 0.000 0.000 0.243 255 I C 2.201 178.250 176.117 -0.113 0.000 1.085 255 I CA 1.135 62.363 61.300 -0.119 0.000 1.347 255 I CB -0.534 37.418 38.000 -0.080 0.000 1.044 255 I HN 0.330 nan 8.210 nan 0.000 0.408 256 N N 1.271 119.898 118.700 -0.121 0.000 2.094 256 N HA -0.201 4.539 4.740 0.000 0.000 0.191 256 N C 1.863 177.301 175.510 -0.121 0.000 1.023 256 N CA 1.844 54.833 53.050 -0.102 0.000 0.857 256 N CB -0.516 37.913 38.487 -0.097 0.000 1.013 256 N HN 0.428 nan 8.380 nan 0.000 0.426 257 A N 0.639 123.330 122.820 -0.215 0.000 1.873 257 A HA -0.067 4.253 4.320 0.000 0.000 0.215 257 A C 2.550 180.054 177.584 -0.135 0.000 1.186 257 A CA 1.443 53.308 52.037 -0.287 0.000 0.616 257 A CB -0.862 17.698 19.000 -0.734 0.000 0.823 257 A HN 0.098 nan 8.150 nan 0.000 0.442 258 V N 0.242 120.087 119.914 -0.115 0.000 2.287 258 V HA -0.312 3.808 4.120 0.000 0.000 0.248 258 V C 2.564 178.674 176.094 0.025 0.000 1.053 258 V CA 2.457 64.776 62.300 0.033 0.000 1.027 258 V CB -0.843 30.994 31.823 0.023 0.000 0.646 258 V HN 0.803 nan 8.190 nan 0.000 0.447 259 E N 0.348 120.542 120.200 -0.011 0.000 2.070 259 E HA -0.280 4.070 4.350 0.000 0.000 0.197 259 E C 2.199 178.803 176.600 0.007 0.000 1.004 259 E CA 1.720 58.118 56.400 -0.004 0.000 0.805 259 E CB -0.288 29.401 29.700 -0.019 0.000 0.744 259 E HN 0.559 nan 8.360 nan 0.000 0.451 260 A N 0.374 123.195 122.820 0.001 0.000 1.898 260 A HA -0.168 4.152 4.320 0.000 0.000 0.216 260 A C 2.341 179.947 177.584 0.037 0.000 1.181 260 A CA 1.833 53.877 52.037 0.012 0.000 0.620 260 A CB -0.817 18.183 19.000 0.000 0.000 0.819 260 A HN 0.358 nan 8.150 nan 0.000 0.442 261 S N -1.224 114.515 115.700 0.065 0.000 2.356 261 S HA -0.205 4.265 4.470 0.000 0.000 0.223 261 S C 2.110 176.747 174.600 0.061 0.000 1.032 261 S CA 1.562 59.813 58.200 0.085 0.000 1.005 261 S CB -0.950 62.337 63.200 0.146 0.000 0.867 261 S HN 0.748 nan 8.310 nan 0.000 0.449 262 C N 1.192 120.524 119.300 0.053 0.000 2.413 262 C HA -0.004 4.456 4.460 0.000 0.000 0.276 262 C C 2.458 177.467 174.990 0.032 0.000 1.236 262 C CA 1.012 60.054 59.018 0.040 0.000 1.735 262 C CB -1.653 26.107 27.740 0.033 0.000 2.031 262 C HN 0.716 nan 8.230 nan 0.000 0.474 263 I N 0.538 121.124 120.570 0.026 0.000 2.226 263 I HA -0.158 4.012 4.170 0.000 0.000 0.245 263 I C 2.803 178.935 176.117 0.025 0.000 1.100 263 I CA 1.777 63.090 61.300 0.021 0.000 1.374 263 I CB -0.588 37.421 38.000 0.015 0.000 1.057 263 I HN 0.311 nan 8.210 nan 0.000 0.413 264 R N 1.054 121.572 120.500 0.029 0.000 2.081 264 R HA -0.135 4.205 4.340 0.000 0.000 0.235 264 R C 2.165 178.487 176.300 0.035 0.000 1.131 264 R CA 2.159 58.278 56.100 0.031 0.000 0.960 264 R CB -1.054 29.268 30.300 0.036 0.000 0.856 264 R HN 0.230 nan 8.270 nan 0.000 0.436 265 T N 0.548 115.125 114.554 0.039 0.000 2.684 265 T HA -0.128 4.223 4.350 0.000 0.000 0.267 265 T C 1.809 176.531 174.700 0.037 0.000 1.036 265 T CA 1.813 63.938 62.100 0.041 0.000 1.148 265 T CB -0.197 68.697 68.868 0.042 0.000 0.863 265 T HN 0.337 nan 8.240 nan 0.000 0.436 266 R N 0.813 121.331 120.500 0.031 0.000 2.081 266 R HA -0.050 4.290 4.340 0.000 0.000 0.235 266 R C 2.608 178.923 176.300 0.025 0.000 1.131 266 R CA 1.342 57.457 56.100 0.026 0.000 0.960 266 R CB -0.223 30.090 30.300 0.021 0.000 0.856 266 R HN 0.522 nan 8.270 nan 0.000 0.436 267 E N 0.760 120.974 120.200 0.024 0.000 2.049 267 E HA -0.213 4.137 4.350 0.000 0.000 0.198 267 E C 2.068 178.684 176.600 0.026 0.000 1.007 267 E CA 1.242 57.655 56.400 0.022 0.000 0.809 267 E CB -0.121 29.592 29.700 0.021 0.000 0.749 267 E HN 0.267 nan 8.360 nan 0.000 0.450 268 L N 0.503 121.745 121.223 0.032 0.000 2.042 268 L HA -0.259 4.081 4.340 0.000 0.000 0.210 268 L C 2.719 179.615 176.870 0.043 0.000 1.076 268 L CA 1.183 56.046 54.840 0.039 0.000 0.749 268 L CB -0.285 41.804 42.059 0.050 0.000 0.893 268 L HN 0.163 nan 8.230 nan 0.000 0.432 269 Q N -0.219 119.605 119.800 0.040 0.000 2.119 269 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 269 Q C 2.267 178.285 176.000 0.029 0.000 0.972 269 Q CA 1.922 57.748 55.803 0.038 0.000 0.847 269 Q CB -0.105 28.654 28.738 0.035 0.000 0.903 269 Q HN 0.328 nan 8.270 nan 0.000 0.433 270 S N -0.968 114.747 115.700 0.025 0.000 2.370 270 S HA -0.219 4.251 4.470 0.000 0.000 0.226 270 S C 2.046 176.658 174.600 0.020 0.000 1.033 270 S CA 1.699 59.911 58.200 0.019 0.000 1.011 270 S CB -0.304 62.906 63.200 0.017 0.000 0.852 270 S HN 0.385 nan 8.310 nan 0.000 0.457 271 M N 0.883 120.497 119.600 0.023 0.000 2.132 271 M HA 0.164 4.644 4.480 0.000 0.000 0.263 271 M C 1.461 177.779 176.300 0.029 0.000 1.065 271 M CA 0.565 55.879 55.300 0.024 0.000 1.122 271 M CB -1.691 30.924 32.600 0.024 0.000 1.365 271 M HN 0.555 nan 8.290 nan 0.000 0.411 272 A N 0.000 122.842 122.820 0.036 0.000 2.254 272 A HA 0.000 4.320 4.320 0.000 0.000 0.244 272 A CA 0.000 52.058 52.037 0.036 0.000 0.836 272 A CB 0.000 19.029 19.000 0.048 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486