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 3g1a_1_A DATA FIRST_RESID 8 DATA SEQUENCE VMDVMNRLIL AMDLMNRDDA LRVTGEVREY IDTVKIGYPL VLSEGMDIIA DATA SEQUENCE EFRKRFGCRI IADFKVADIP ETNEKICRAT FKAGADAIIV HGFPGADSVR DATA SEQUENCE ACLNVAEEMG REVFLLTEMS HPGAEMFIQG AADEIARMGV DLGVKNYVGP DATA SEQUENCE STRPERLSRL REIIGQDSFL ISPGVGAQGG DPGETLRFAD AIIVGRSIYL DATA SEQUENCE ADNPAAAAAG IIESIKDL 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.869 176.094 -0.376 0.000 1.182 8 V CA 0.000 62.090 62.300 -0.350 0.000 1.235 8 V CB 0.000 31.567 31.823 -0.427 0.000 1.184 9 M N 0.602 119.885 119.600 -0.529 0.000 2.249 9 M HA 0.516 5.038 4.480 0.070 0.000 0.340 9 M C -0.148 176.019 176.300 -0.222 0.000 1.166 9 M CA 0.602 55.721 55.300 -0.301 0.000 1.115 9 M CB 0.022 32.499 32.600 -0.205 0.000 1.606 9 M HN 0.873 nan 8.290 nan 0.000 0.448 10 D N 3.500 123.856 120.400 -0.073 0.000 2.468 10 D HA 0.308 4.990 4.640 0.070 0.000 0.218 10 D C -1.037 175.297 176.300 0.055 0.000 1.155 10 D CA -0.363 53.640 54.000 0.004 0.000 0.924 10 D CB 0.492 41.294 40.800 0.005 0.000 1.029 10 D HN 0.502 nan 8.370 nan 0.000 0.515 11 V N 5.731 125.720 119.914 0.125 0.000 2.415 11 V HA 0.054 4.216 4.120 0.070 0.000 0.267 11 V C 0.997 177.157 176.094 0.110 0.000 1.042 11 V CA -0.403 61.984 62.300 0.144 0.000 1.000 11 V CB 0.597 32.562 31.823 0.237 0.000 1.015 11 V HN 0.628 nan 8.190 nan 0.000 0.478 12 M N 5.459 125.109 119.600 0.084 0.000 2.260 12 M HA 0.067 4.589 4.480 0.070 0.000 0.348 12 M C 1.071 177.419 176.300 0.080 0.000 1.342 12 M CA 0.955 56.299 55.300 0.073 0.000 1.040 12 M CB -0.691 31.947 32.600 0.062 0.000 1.810 12 M HN 0.887 nan 8.290 nan 0.000 0.453 13 N N 2.841 121.585 118.700 0.074 0.000 2.713 13 N HA -0.248 4.534 4.740 0.070 0.000 0.251 13 N C -0.711 174.834 175.510 0.059 0.000 1.117 13 N CA 0.896 53.987 53.050 0.069 0.000 0.770 13 N CB -0.922 37.616 38.487 0.086 0.000 1.137 13 N HN 0.819 nan 8.380 nan 0.000 0.566 14 R N -2.248 118.296 120.500 0.073 0.000 3.627 14 R HA -0.205 4.177 4.340 0.070 0.000 0.281 14 R C -0.912 175.419 176.300 0.052 0.000 1.140 14 R CA 0.896 57.039 56.100 0.071 0.000 0.761 14 R CB -1.475 28.853 30.300 0.047 0.000 1.181 14 R HN 0.335 nan 8.270 nan 0.000 0.472 15 L N 0.790 122.048 121.223 0.058 0.000 2.376 15 L HA 0.543 4.926 4.340 0.070 0.000 0.275 15 L C -0.540 176.360 176.870 0.050 0.000 0.987 15 L CA -0.631 54.234 54.840 0.042 0.000 0.828 15 L CB 1.595 43.675 42.059 0.034 0.000 1.249 15 L HN 0.095 nan 8.230 nan 0.000 0.409 16 I N 5.501 126.093 120.570 0.037 0.000 2.378 16 I HA 0.306 4.518 4.170 0.070 0.000 0.291 16 I C -0.670 175.464 176.117 0.027 0.000 0.992 16 I CA -0.891 60.427 61.300 0.031 0.000 1.154 16 I CB 1.812 39.819 38.000 0.013 0.000 1.315 16 I HN 0.486 nan 8.210 nan 0.000 0.448 17 L N 7.154 128.399 121.223 0.037 0.000 2.319 17 L HA 0.494 4.876 4.340 0.070 0.000 0.280 17 L C 0.318 177.224 176.870 0.060 0.000 1.099 17 L CA 0.171 55.045 54.840 0.057 0.000 0.828 17 L CB 0.932 43.030 42.059 0.066 0.000 1.150 17 L HN 0.692 nan 8.230 nan 0.000 0.442 18 A N 6.325 129.200 122.820 0.092 0.000 2.506 18 A HA 0.431 4.793 4.320 0.070 0.000 0.320 18 A C 0.014 177.695 177.584 0.161 0.000 1.424 18 A CA -0.524 51.570 52.037 0.096 0.000 1.044 18 A CB -0.363 18.701 19.000 0.107 0.000 1.140 18 A HN 0.756 nan 8.150 nan 0.000 0.538 19 M N 3.014 122.644 119.600 0.050 0.000 2.725 19 M HA 0.225 4.747 4.480 0.070 0.000 0.322 19 M C -0.659 175.552 176.300 -0.149 0.000 1.393 19 M CA -0.716 54.566 55.300 -0.031 0.000 1.452 19 M CB -0.502 32.115 32.600 0.030 0.000 1.242 19 M HN 0.488 nan 8.290 nan 0.000 0.487 20 D N 3.772 123.995 120.400 -0.295 0.000 2.427 20 D HA 0.167 4.849 4.640 0.070 0.000 0.224 20 D C 0.047 176.114 176.300 -0.389 0.000 1.157 20 D CA 0.144 54.002 54.000 -0.236 0.000 0.828 20 D CB 0.156 40.961 40.800 0.008 0.000 0.974 20 D HN 0.480 nan 8.370 nan 0.000 0.498 21 L N 0.345 121.235 121.223 -0.556 0.000 2.452 21 L HA 0.212 4.594 4.340 0.070 0.000 0.267 21 L C 1.621 178.404 176.870 -0.144 0.000 1.188 21 L CA 0.012 54.637 54.840 -0.358 0.000 0.821 21 L CB 0.862 42.745 42.059 -0.293 0.000 1.102 21 L HN -0.206 nan 8.230 nan 0.000 0.470 22 M N 1.066 120.623 119.600 -0.072 0.000 2.333 22 M HA 0.112 4.634 4.480 0.070 0.000 0.257 22 M C 0.182 176.481 176.300 -0.001 0.000 1.078 22 M CA 0.109 55.394 55.300 -0.026 0.000 1.005 22 M CB 0.134 32.727 32.600 -0.011 0.000 1.444 22 M HN 0.474 nan 8.290 nan 0.000 0.496 23 N N 1.426 120.127 118.700 0.002 0.000 2.408 23 N HA 0.178 4.960 4.740 0.070 0.000 0.280 23 N C 0.476 176.014 175.510 0.047 0.000 1.002 23 N CA 0.001 53.064 53.050 0.022 0.000 0.907 23 N CB 1.543 40.042 38.487 0.020 0.000 1.161 23 N HN 0.204 nan 8.380 nan 0.000 0.488 24 R N 3.314 123.850 120.500 0.061 0.000 2.094 24 R HA -0.160 4.223 4.340 0.070 0.000 0.239 24 R C 0.482 176.838 176.300 0.092 0.000 1.137 24 R CA 1.912 58.070 56.100 0.097 0.000 0.943 24 R CB -0.001 30.349 30.300 0.083 0.000 0.850 24 R HN 0.614 nan 8.270 nan 0.000 0.433 25 D N 0.508 120.944 120.400 0.060 0.000 2.104 25 D HA -0.166 4.516 4.640 0.070 0.000 0.194 25 D C 1.511 177.841 176.300 0.051 0.000 0.994 25 D CA 1.392 55.422 54.000 0.049 0.000 0.830 25 D CB -0.372 40.448 40.800 0.034 0.000 0.959 25 D HN 0.350 nan 8.370 nan 0.000 0.452 26 D N 0.700 121.128 120.400 0.046 0.000 2.117 26 D HA -0.061 4.621 4.640 0.070 0.000 0.198 26 D C 2.101 178.430 176.300 0.048 0.000 0.982 26 D CA 1.090 55.114 54.000 0.040 0.000 0.828 26 D CB -0.305 40.511 40.800 0.027 0.000 0.967 26 D HN 0.115 nan 8.370 nan 0.000 0.464 27 A N 0.886 123.749 122.820 0.071 0.000 1.908 27 A HA -0.140 4.222 4.320 0.070 0.000 0.218 27 A C 2.409 180.082 177.584 0.147 0.000 1.181 27 A CA 1.023 53.140 52.037 0.134 0.000 0.627 27 A CB -0.814 18.323 19.000 0.228 0.000 0.818 27 A HN 0.194 nan 8.150 nan 0.000 0.445 28 L N -1.291 120.004 121.223 0.120 0.000 2.056 28 L HA -0.144 4.238 4.340 0.070 0.000 0.207 28 L C 2.799 179.718 176.870 0.081 0.000 1.078 28 L CA 1.622 56.507 54.840 0.075 0.000 0.749 28 L CB -0.464 41.635 42.059 0.066 0.000 0.901 28 L HN 0.454 nan 8.230 nan 0.000 0.433 29 R N 0.106 120.639 120.500 0.055 0.000 2.070 29 R HA -0.149 4.233 4.340 0.070 0.000 0.233 29 R C 2.218 178.522 176.300 0.007 0.000 1.137 29 R CA 1.760 57.884 56.100 0.040 0.000 0.945 29 R CB -0.230 30.092 30.300 0.037 0.000 0.845 29 R HN 0.144 nan 8.270 nan 0.000 0.430 30 V N 0.510 120.427 119.914 0.006 0.000 2.343 30 V HA -0.221 3.941 4.120 0.070 0.000 0.247 30 V C 2.263 178.311 176.094 -0.077 0.000 1.051 30 V CA 2.308 64.609 62.300 0.003 0.000 1.036 30 V CB -0.612 31.242 31.823 0.053 0.000 0.654 30 V HN 0.483 nan 8.190 nan 0.000 0.451 31 T N 0.422 114.868 114.554 -0.180 0.000 2.746 31 T HA -0.118 4.274 4.350 0.070 0.000 0.267 31 T C 1.918 176.212 174.700 -0.677 0.000 1.039 31 T CA 1.533 63.364 62.100 -0.450 0.000 1.142 31 T CB -0.640 67.800 68.868 -0.714 0.000 0.866 31 T HN 0.622 nan 8.240 nan 0.000 0.444 32 G N 1.295 109.778 108.800 -0.527 0.000 2.422 32 G HA2 -0.178 3.825 3.960 0.070 0.000 0.218 32 G HA3 -0.178 3.825 3.960 0.070 0.000 0.218 32 G C 1.418 176.259 174.900 -0.098 0.000 1.146 32 G CA 0.522 45.501 45.100 -0.201 0.000 0.769 32 G HN 0.528 nan 8.290 nan 0.000 0.547 33 E N -0.109 120.053 120.200 -0.064 0.000 2.268 33 E HA -0.043 4.349 4.350 0.070 0.000 0.195 33 E C 2.359 178.976 176.600 0.028 0.000 0.995 33 E CA 1.108 57.506 56.400 -0.003 0.000 0.836 33 E CB 0.052 29.765 29.700 0.022 0.000 0.763 33 E HN 0.518 nan 8.360 nan 0.000 0.491 34 V N -1.825 118.090 119.914 0.001 0.000 3.483 34 V HA 0.219 4.381 4.120 0.070 0.000 0.301 34 V C 1.835 177.946 176.094 0.027 0.000 1.389 34 V CA -0.051 62.319 62.300 0.117 0.000 1.101 34 V CB 0.103 31.991 31.823 0.108 0.000 0.971 34 V HN 0.030 nan 8.190 nan 0.000 0.434 35 R N 2.369 122.809 120.500 -0.100 0.000 2.133 35 R HA -0.242 4.140 4.340 0.070 0.000 0.247 35 R C 2.232 178.470 176.300 -0.103 0.000 1.151 35 R CA 2.482 58.512 56.100 -0.117 0.000 0.971 35 R CB -0.146 30.100 30.300 -0.090 0.000 0.866 35 R HN 0.898 nan 8.270 nan 0.000 0.447 36 E N -1.301 118.771 120.200 -0.213 0.000 2.418 36 E HA -0.180 4.213 4.350 0.070 0.000 0.197 36 E C 0.624 176.985 176.600 -0.397 0.000 1.026 36 E CA 0.896 57.092 56.400 -0.341 0.000 0.862 36 E CB 0.009 29.408 29.700 -0.500 0.000 0.799 36 E HN 0.500 nan 8.360 nan 0.000 0.518 37 Y N 0.571 120.864 120.300 -0.011 0.000 2.498 37 Y HA 0.412 5.004 4.550 0.070 0.000 0.259 37 Y C 0.787 176.686 175.900 -0.001 0.000 1.086 37 Y CA -0.264 57.833 58.100 -0.005 0.000 1.287 37 Y CB 0.913 39.368 38.460 -0.008 0.000 1.146 37 Y HN -0.080 nan 8.280 nan 0.000 0.523 38 I N 0.980 121.621 120.570 0.119 0.000 2.533 38 I HA 0.210 4.423 4.170 0.070 0.000 0.290 38 I C -0.676 175.467 176.117 0.044 0.000 1.056 38 I CA -0.617 60.730 61.300 0.078 0.000 1.057 38 I CB 2.128 40.169 38.000 0.069 0.000 1.240 38 I HN -0.025 nan 8.210 nan 0.000 0.423 39 D N 2.109 122.541 120.400 0.054 0.000 2.501 39 D HA 0.112 4.794 4.640 0.070 0.000 0.224 39 D C -0.283 176.056 176.300 0.064 0.000 1.202 39 D CA -0.096 53.937 54.000 0.055 0.000 0.829 39 D CB 0.702 41.532 40.800 0.049 0.000 1.023 39 D HN 0.315 nan 8.370 nan 0.000 0.499 40 T N 0.048 114.639 114.554 0.062 0.000 3.031 40 T HA 0.465 4.857 4.350 0.070 0.000 0.305 40 T C -0.849 173.878 174.700 0.045 0.000 0.985 40 T CA -0.549 61.585 62.100 0.056 0.000 1.008 40 T CB 2.157 71.064 68.868 0.064 0.000 1.005 40 T HN -0.117 nan 8.240 nan 0.000 0.444 41 V N 3.378 123.318 119.914 0.044 0.000 2.540 41 V HA 0.533 4.695 4.120 0.070 0.000 0.302 41 V C -0.015 176.055 176.094 -0.041 0.000 1.035 41 V CA -0.997 61.324 62.300 0.036 0.000 0.873 41 V CB 2.069 33.971 31.823 0.131 0.000 0.992 41 V HN 0.728 nan 8.190 nan 0.000 0.428 42 K N 5.017 125.379 120.400 -0.064 0.000 2.253 42 K HA 0.622 4.984 4.320 0.070 0.000 0.277 42 K C -1.155 175.361 176.600 -0.140 0.000 1.053 42 K CA -0.411 55.800 56.287 -0.127 0.000 0.892 42 K CB 0.777 33.209 32.500 -0.114 0.000 1.102 42 K HN 0.629 nan 8.250 nan 0.000 0.469 43 I N 3.635 124.081 120.570 -0.206 0.000 2.378 43 I HA 0.353 4.566 4.170 0.070 0.000 0.291 43 I C 0.583 176.612 176.117 -0.147 0.000 0.992 43 I CA -0.662 60.511 61.300 -0.212 0.000 1.154 43 I CB 1.944 39.759 38.000 -0.308 0.000 1.315 43 I HN 0.771 nan 8.210 nan 0.000 0.448 44 G N 3.347 112.114 108.800 -0.055 0.000 3.075 44 G HA2 0.286 4.288 3.960 0.070 0.000 0.253 44 G HA3 0.286 4.288 3.960 0.070 0.000 0.253 44 G C -0.144 174.803 174.900 0.078 0.000 1.353 44 G CA -0.133 44.977 45.100 0.018 0.000 1.051 44 G HN 0.452 nan 8.290 nan 0.000 0.553 45 Y N 0.426 120.782 120.300 0.093 0.000 2.352 45 Y HA 0.063 4.654 4.550 0.068 0.000 0.292 45 Y C 0.067 175.940 175.900 -0.046 0.000 1.136 45 Y CA 0.768 58.831 58.100 -0.062 0.000 1.227 45 Y CB -1.133 37.247 38.460 -0.133 0.000 0.991 45 Y HN 0.274 nan 8.280 nan 0.000 0.545 46 P HA -0.194 nan 4.420 nan 0.000 0.215 46 P C 1.842 179.159 177.300 0.029 0.000 1.153 46 P CA 1.311 64.445 63.100 0.057 0.000 0.853 46 P CB 0.030 31.750 31.700 0.033 0.000 0.788 47 L N -1.128 120.104 121.223 0.014 0.000 2.127 47 L HA -0.025 4.357 4.340 0.070 0.000 0.203 47 L C 2.142 179.022 176.870 0.017 0.000 1.080 47 L CA 1.574 56.410 54.840 -0.006 0.000 0.768 47 L CB -1.091 40.933 42.059 -0.058 0.000 0.924 47 L HN -0.220 nan 8.230 nan 0.000 0.444 48 V N -0.052 119.892 119.914 0.050 0.000 2.343 48 V HA -0.272 3.891 4.120 0.070 0.000 0.247 48 V C 2.454 178.575 176.094 0.045 0.000 1.051 48 V CA 1.911 64.252 62.300 0.069 0.000 1.036 48 V CB -0.494 31.409 31.823 0.133 0.000 0.654 48 V HN 0.412 nan 8.190 nan 0.000 0.451 49 L N -0.687 120.562 121.223 0.043 0.000 2.478 49 L HA -0.030 4.352 4.340 0.070 0.000 0.223 49 L C 2.255 179.119 176.870 -0.011 0.000 1.140 49 L CA 0.818 55.648 54.840 -0.015 0.000 0.842 49 L CB -0.315 41.709 42.059 -0.058 0.000 0.953 49 L HN 0.288 nan 8.230 nan 0.000 0.452 50 S N -0.991 114.713 115.700 0.006 0.000 2.475 50 S HA 0.037 4.550 4.470 0.070 0.000 0.224 50 S C 1.469 176.077 174.600 0.012 0.000 1.042 50 S CA 0.453 58.656 58.200 0.005 0.000 0.935 50 S CB 0.321 63.526 63.200 0.008 0.000 0.801 50 S HN 0.343 nan 8.310 nan 0.000 0.509 51 E N 0.283 120.495 120.200 0.020 0.000 2.572 51 E HA 0.349 4.742 4.350 0.070 0.000 0.220 51 E C 0.743 177.362 176.600 0.031 0.000 0.945 51 E CA 0.277 56.694 56.400 0.030 0.000 1.070 51 E CB 1.067 30.796 29.700 0.047 0.000 1.090 51 E HN 0.389 nan 8.360 nan 0.000 0.506 52 G N 1.745 110.560 108.800 0.026 0.000 2.663 52 G HA2 -0.209 3.793 3.960 0.070 0.000 0.686 52 G HA3 -0.209 3.793 3.960 0.070 0.000 0.686 52 G C 0.568 175.494 174.900 0.042 0.000 1.246 52 G CA -0.189 44.927 45.100 0.027 0.000 0.795 52 G HN -0.067 nan 8.290 nan 0.000 0.627 53 M N 0.161 119.790 119.600 0.049 0.000 2.460 53 M HA -0.015 4.507 4.480 0.070 0.000 0.263 53 M C 1.807 178.142 176.300 0.058 0.000 1.071 53 M CA 1.578 56.920 55.300 0.070 0.000 1.096 53 M CB -0.937 31.710 32.600 0.078 0.000 1.408 53 M HN 0.598 nan 8.290 nan 0.000 0.463 54 D N 0.345 120.775 120.400 0.050 0.000 2.350 54 D HA -0.089 4.593 4.640 0.070 0.000 0.216 54 D C 1.678 178.021 176.300 0.070 0.000 0.968 54 D CA 0.401 54.433 54.000 0.053 0.000 0.894 54 D CB -0.187 40.639 40.800 0.044 0.000 0.909 54 D HN 0.229 nan 8.370 nan 0.000 0.520 55 I N 0.308 120.919 120.570 0.069 0.000 2.454 55 I HA -0.166 4.046 4.170 0.070 0.000 0.254 55 I C 1.719 177.895 176.117 0.097 0.000 1.156 55 I CA 0.915 62.276 61.300 0.102 0.000 1.433 55 I CB 0.010 38.035 38.000 0.042 0.000 1.082 55 I HN 0.010 nan 8.210 nan 0.000 0.432 56 I N 0.113 120.701 120.570 0.030 0.000 2.252 56 I HA -0.269 3.944 4.170 0.070 0.000 0.245 56 I C 2.585 178.766 176.117 0.107 0.000 1.102 56 I CA 1.238 62.551 61.300 0.021 0.000 1.385 56 I CB -0.680 37.324 38.000 0.006 0.000 1.064 56 I HN 0.245 nan 8.210 nan 0.000 0.414 57 A N 0.405 123.278 122.820 0.088 0.000 1.902 57 A HA -0.280 4.082 4.320 0.070 0.000 0.217 57 A C 2.292 179.928 177.584 0.086 0.000 1.181 57 A CA 2.066 54.148 52.037 0.076 0.000 0.623 57 A CB -0.664 18.368 19.000 0.053 0.000 0.818 57 A HN 0.501 nan 8.150 nan 0.000 0.443 58 E N -1.441 118.830 120.200 0.119 0.000 2.110 58 E HA -0.174 4.218 4.350 0.070 0.000 0.193 58 E C 1.604 178.246 176.600 0.070 0.000 0.988 58 E CA 1.166 57.617 56.400 0.085 0.000 0.804 58 E CB -0.233 29.539 29.700 0.121 0.000 0.745 58 E HN 0.549 nan 8.360 nan 0.000 0.458 59 F N 0.904 120.849 119.950 -0.008 0.000 2.186 59 F HA -0.080 4.490 4.527 0.072 0.000 0.299 59 F C 2.474 178.288 175.800 0.024 0.000 1.090 59 F CA 0.939 58.986 58.000 0.078 0.000 1.307 59 F CB -0.140 38.990 39.000 0.218 0.000 1.019 59 F HN -0.029 nan 8.300 nan 0.000 0.489 60 R N 0.437 121.055 120.500 0.195 0.000 2.081 60 R HA -0.155 4.227 4.340 0.070 0.000 0.235 60 R C 2.226 178.526 176.300 0.001 0.000 1.131 60 R CA 1.240 57.402 56.100 0.103 0.000 0.960 60 R CB -0.854 29.494 30.300 0.081 0.000 0.856 60 R HN 0.289 nan 8.270 nan 0.000 0.436 61 K N 0.790 121.161 120.400 -0.049 0.000 2.057 61 K HA -0.108 4.254 4.320 0.070 0.000 0.206 61 K C 2.094 178.567 176.600 -0.213 0.000 1.050 61 K CA 1.316 57.542 56.287 -0.102 0.000 0.935 61 K CB 0.092 32.539 32.500 -0.088 0.000 0.715 61 K HN 0.048 nan 8.250 nan 0.000 0.439 62 R N -0.888 119.353 120.500 -0.433 0.000 2.093 62 R HA 0.055 4.437 4.340 0.070 0.000 0.224 62 R C 0.039 175.870 176.300 -0.782 0.000 1.101 62 R CA 0.600 56.239 56.100 -0.769 0.000 0.979 62 R CB 0.111 29.619 30.300 -1.321 0.000 0.877 62 R HN 0.040 nan 8.270 nan 0.000 0.441 63 F N -1.518 118.390 119.950 -0.070 0.000 2.579 63 F HA 0.448 5.017 4.527 0.070 0.000 0.324 63 F C 0.893 176.690 175.800 -0.005 0.000 1.058 63 F CA -1.814 56.156 58.000 -0.051 0.000 0.944 63 F CB 1.094 40.050 39.000 -0.073 0.000 1.245 63 F HN -0.196 nan 8.300 nan 0.000 0.477 64 G N 0.698 109.609 108.800 0.185 0.000 3.636 64 G HA2 0.432 4.434 3.960 0.070 0.000 0.260 64 G HA3 0.432 4.434 3.960 0.070 0.000 0.260 64 G C -0.651 174.321 174.900 0.121 0.000 1.014 64 G CA -0.363 44.803 45.100 0.110 0.000 1.797 64 G HN 0.845 nan 8.290 nan 0.000 0.637 65 C N 0.135 119.534 119.300 0.165 0.000 2.507 65 C HA 0.789 5.291 4.460 0.070 0.000 0.319 65 C C 0.404 175.467 174.990 0.122 0.000 1.208 65 C CA -1.761 57.344 59.018 0.145 0.000 1.619 65 C CB 1.446 29.298 27.740 0.188 0.000 2.230 65 C HN 0.545 nan 8.230 nan 0.000 0.492 66 R N 1.929 122.478 120.500 0.082 0.000 2.615 66 R HA 0.592 4.975 4.340 0.070 0.000 0.270 66 R C -0.401 175.929 176.300 0.049 0.000 1.081 66 R CA -0.335 55.799 56.100 0.056 0.000 1.154 66 R CB 0.449 30.773 30.300 0.039 0.000 1.063 66 R HN 0.645 nan 8.270 nan 0.000 0.519 67 I N 3.367 123.948 120.570 0.019 0.000 2.418 67 I HA 0.335 4.547 4.170 0.070 0.000 0.287 67 I C -0.102 175.959 176.117 -0.092 0.000 1.008 67 I CA -0.587 60.695 61.300 -0.031 0.000 1.104 67 I CB 1.613 39.596 38.000 -0.028 0.000 1.264 67 I HN 0.501 nan 8.210 nan 0.000 0.438 68 I N 5.141 125.613 120.570 -0.164 0.000 2.355 68 I HA 0.417 4.629 4.170 0.070 0.000 0.288 68 I C 0.514 176.422 176.117 -0.348 0.000 0.999 68 I CA -0.647 60.497 61.300 -0.260 0.000 1.163 68 I CB 1.853 39.637 38.000 -0.360 0.000 1.316 68 I HN 0.625 nan 8.210 nan 0.000 0.454 69 A N 4.649 127.184 122.820 -0.474 0.000 2.343 69 A HA 0.180 4.542 4.320 0.070 0.000 0.305 69 A C -0.072 177.026 177.584 -0.810 0.000 1.308 69 A CA -0.311 51.199 52.037 -0.879 0.000 0.949 69 A CB -0.060 18.109 19.000 -1.384 0.000 1.148 69 A HN 0.670 nan 8.150 nan 0.000 0.545 70 D N 3.013 123.098 120.400 -0.526 0.000 2.517 70 D HA 0.239 4.921 4.640 0.070 0.000 0.220 70 D C -0.314 175.920 176.300 -0.110 0.000 1.158 70 D CA -0.188 53.649 54.000 -0.273 0.000 0.992 70 D CB -0.303 40.401 40.800 -0.159 0.000 1.058 70 D HN 0.338 nan 8.370 nan 0.000 0.516 71 F N 1.405 121.128 119.950 -0.379 0.000 2.695 71 F HA 0.228 4.796 4.527 0.068 0.000 0.303 71 F C 1.220 176.972 175.800 -0.081 0.000 1.091 71 F CA -0.646 57.059 58.000 -0.493 0.000 1.300 71 F CB -0.381 38.332 39.000 -0.478 0.000 1.071 71 F HN 0.204 nan 8.300 nan 0.000 0.578 72 K N 0.951 121.397 120.400 0.076 0.000 3.415 72 K HA -0.175 4.188 4.320 0.070 0.000 0.271 72 K C -0.172 176.530 176.600 0.170 0.000 0.876 72 K CA -0.047 56.258 56.287 0.031 0.000 0.670 72 K CB -1.482 31.046 32.500 0.047 0.000 1.510 72 K HN -0.029 nan 8.250 nan 0.000 0.455 73 V N 0.434 120.424 119.914 0.125 0.000 2.583 73 V HA -0.005 4.157 4.120 0.070 0.000 0.302 73 V C 1.124 177.260 176.094 0.070 0.000 1.033 73 V CA 1.339 63.706 62.300 0.113 0.000 1.194 73 V CB 0.736 32.598 31.823 0.065 0.000 0.879 73 V HN 0.569 nan 8.190 nan 0.000 0.482 74 A N 3.882 126.727 122.820 0.041 0.000 3.292 74 A HA 0.424 4.786 4.320 0.070 0.000 0.231 74 A C -0.170 177.364 177.584 -0.084 0.000 0.952 74 A CA -0.448 51.532 52.037 -0.094 0.000 1.044 74 A CB 0.061 18.986 19.000 -0.125 0.000 1.236 74 A HN 0.731 nan 8.150 nan 0.000 0.525 75 D N 0.022 120.394 120.400 -0.047 0.000 2.650 75 D HA 0.535 5.218 4.640 0.070 0.000 0.255 75 D C 0.454 176.733 176.300 -0.035 0.000 1.135 75 D CA -0.351 53.630 54.000 -0.032 0.000 1.099 75 D CB 1.550 42.343 40.800 -0.012 0.000 1.273 75 D HN 0.467 nan 8.370 nan 0.000 0.628 76 I N -1.865 118.692 120.570 -0.020 0.000 3.004 76 I HA 0.219 4.431 4.170 0.070 0.000 0.287 76 I C -1.827 174.284 176.117 -0.011 0.000 1.144 76 I CA -1.351 59.940 61.300 -0.015 0.000 1.353 76 I CB 0.332 38.326 38.000 -0.009 0.000 1.417 76 I HN 0.112 nan 8.210 nan 0.000 0.602 77 P HA -0.228 nan 4.420 nan 0.000 0.216 77 P C 1.378 178.681 177.300 0.004 0.000 1.157 77 P CA 1.637 64.737 63.100 -0.000 0.000 0.880 77 P CB 0.118 31.819 31.700 0.002 0.000 0.791 78 E N -0.987 119.214 120.200 0.003 0.000 2.058 78 E HA -0.161 4.232 4.350 0.070 0.000 0.194 78 E C 1.843 178.446 176.600 0.004 0.000 0.997 78 E CA 2.058 58.461 56.400 0.005 0.000 0.801 78 E CB -1.149 28.552 29.700 0.002 0.000 0.746 78 E HN 0.115 nan 8.360 nan 0.000 0.450 79 T N 0.467 115.021 114.554 0.000 0.000 2.857 79 T HA -0.047 4.346 4.350 0.070 0.000 0.266 79 T C 1.471 176.173 174.700 0.004 0.000 1.048 79 T CA 1.016 63.116 62.100 -0.001 0.000 1.139 79 T CB -0.314 68.550 68.868 -0.006 0.000 0.874 79 T HN 0.146 nan 8.240 nan 0.000 0.455 80 N N 1.370 120.072 118.700 0.004 0.000 2.104 80 N HA -0.078 4.704 4.740 0.070 0.000 0.190 80 N C 1.877 177.393 175.510 0.011 0.000 1.024 80 N CA 1.062 54.117 53.050 0.008 0.000 0.853 80 N CB -0.231 38.258 38.487 0.005 0.000 1.008 80 N HN 0.541 nan 8.380 nan 0.000 0.424 81 E N 0.591 120.801 120.200 0.016 0.000 2.058 81 E HA -0.159 4.233 4.350 0.070 0.000 0.194 81 E C 1.745 178.358 176.600 0.022 0.000 0.997 81 E CA 1.089 57.504 56.400 0.026 0.000 0.801 81 E CB -0.028 29.688 29.700 0.028 0.000 0.746 81 E HN 0.399 nan 8.360 nan 0.000 0.450 82 K N 0.461 120.870 120.400 0.015 0.000 2.057 82 K HA -0.117 4.245 4.320 0.070 0.000 0.207 82 K C 2.181 178.785 176.600 0.007 0.000 1.049 82 K CA 1.058 57.352 56.287 0.013 0.000 0.931 82 K CB -0.132 32.373 32.500 0.008 0.000 0.714 82 K HN 0.124 nan 8.250 nan 0.000 0.440 83 I N 0.815 121.389 120.570 0.006 0.000 2.179 83 I HA -0.358 3.855 4.170 0.070 0.000 0.242 83 I C 2.405 178.498 176.117 -0.040 0.000 1.088 83 I CA 0.990 62.299 61.300 0.016 0.000 1.357 83 I CB -0.395 37.634 38.000 0.048 0.000 1.051 83 I HN 0.263 nan 8.210 nan 0.000 0.409 84 C N 0.546 119.789 119.300 -0.096 0.000 2.429 84 C HA -0.118 4.384 4.460 0.070 0.000 0.277 84 C C 2.912 177.741 174.990 -0.267 0.000 1.262 84 C CA 0.683 59.517 59.018 -0.308 0.000 1.733 84 C CB -1.213 26.441 27.740 -0.142 0.000 2.010 84 C HN 0.417 nan 8.230 nan 0.000 0.483 85 R N 1.121 121.608 120.500 -0.022 0.000 2.083 85 R HA -0.125 4.257 4.340 0.070 0.000 0.237 85 R C 2.414 178.742 176.300 0.045 0.000 1.137 85 R CA 1.718 57.861 56.100 0.072 0.000 0.951 85 R CB -0.562 29.779 30.300 0.069 0.000 0.851 85 R HN 0.552 nan 8.270 nan 0.000 0.434 86 A N 0.371 123.198 122.820 0.012 0.000 1.933 86 A HA -0.142 4.220 4.320 0.070 0.000 0.218 86 A C 2.170 179.772 177.584 0.030 0.000 1.175 86 A CA 1.888 53.943 52.037 0.030 0.000 0.628 86 A CB -0.710 18.309 19.000 0.032 0.000 0.814 86 A HN 0.286 nan 8.150 nan 0.000 0.444 87 T N -0.469 114.060 114.554 -0.041 0.000 2.777 87 T HA -0.064 4.328 4.350 0.070 0.000 0.266 87 T C 1.472 176.129 174.700 -0.072 0.000 1.040 87 T CA 1.499 63.551 62.100 -0.081 0.000 1.141 87 T CB -0.383 68.335 68.868 -0.251 0.000 0.868 87 T HN 0.395 nan 8.240 nan 0.000 0.444 88 F N 1.548 121.510 119.950 0.019 0.000 2.259 88 F HA 0.186 4.755 4.527 0.070 0.000 0.298 88 F C 2.261 178.067 175.800 0.011 0.000 1.088 88 F CA 0.151 58.152 58.000 0.001 0.000 1.358 88 F CB -0.553 38.448 39.000 0.001 0.000 1.040 88 F HN 0.072 nan 8.300 nan 0.000 0.505 89 K N 0.619 121.132 120.400 0.188 0.000 2.147 89 K HA -0.121 4.242 4.320 0.070 0.000 0.205 89 K C 2.058 178.712 176.600 0.091 0.000 1.049 89 K CA 1.182 57.539 56.287 0.116 0.000 0.936 89 K CB -0.208 32.343 32.500 0.085 0.000 0.722 89 K HN 0.185 nan 8.250 nan 0.000 0.446 90 A N -0.134 122.739 122.820 0.088 0.000 2.167 90 A HA 0.133 4.495 4.320 0.070 0.000 0.214 90 A C 1.388 179.013 177.584 0.069 0.000 1.151 90 A CA 1.115 53.194 52.037 0.071 0.000 0.735 90 A CB -0.263 18.780 19.000 0.071 0.000 0.802 90 A HN 0.582 nan 8.150 nan 0.000 0.467 91 G N -2.625 106.228 108.800 0.088 0.000 2.175 91 G HA2 0.199 4.201 3.960 0.070 0.000 0.182 91 G HA3 0.199 4.201 3.960 0.070 0.000 0.182 91 G C 0.307 175.254 174.900 0.079 0.000 1.003 91 G CA 0.033 45.179 45.100 0.077 0.000 0.666 91 G HN 1.446 nan 8.290 nan 0.000 0.506 92 A N 0.406 123.285 122.820 0.099 0.000 2.440 92 A HA 0.551 4.913 4.320 0.070 0.000 0.251 92 A C 1.157 178.843 177.584 0.169 0.000 1.089 92 A CA 0.735 52.817 52.037 0.075 0.000 0.779 92 A CB 0.311 19.294 19.000 -0.029 0.000 1.022 92 A HN 0.214 nan 8.150 nan 0.000 0.492 93 D N 0.909 121.358 120.400 0.083 0.000 2.194 93 D HA 0.204 4.887 4.640 0.070 0.000 0.204 93 D C 0.788 177.156 176.300 0.113 0.000 0.964 93 D CA 1.823 55.859 54.000 0.060 0.000 0.846 93 D CB 0.285 41.104 40.800 0.031 0.000 0.962 93 D HN 0.701 nan 8.370 nan 0.000 0.490 94 A N 0.014 122.937 122.820 0.171 0.000 2.593 94 A HA 0.684 5.047 4.320 0.070 0.000 0.290 94 A C -1.509 176.163 177.584 0.146 0.000 1.126 94 A CA -0.582 51.619 52.037 0.273 0.000 0.695 94 A CB 2.002 21.180 19.000 0.297 0.000 1.290 94 A HN 0.078 nan 8.150 nan 0.000 0.414 95 I N 0.421 121.092 120.570 0.169 0.000 2.686 95 I HA 0.565 4.777 4.170 0.070 0.000 0.295 95 I C -1.486 174.628 176.117 -0.006 0.000 1.114 95 I CA -1.079 60.161 61.300 -0.100 0.000 1.038 95 I CB 1.653 39.504 38.000 -0.249 0.000 1.238 95 I HN 0.616 nan 8.210 nan 0.000 0.420 96 I N 7.203 127.706 120.570 -0.112 0.000 2.331 96 I HA 0.377 4.590 4.170 0.070 0.000 0.292 96 I C -0.712 175.384 176.117 -0.035 0.000 0.998 96 I CA -0.621 60.657 61.300 -0.036 0.000 1.267 96 I CB 1.516 39.454 38.000 -0.103 0.000 1.386 96 I HN 0.187 nan 8.210 nan 0.000 0.476 97 V N 5.411 125.322 119.914 -0.005 0.000 2.680 97 V HA 0.291 4.453 4.120 0.070 0.000 0.309 97 V C -0.328 175.754 176.094 -0.019 0.000 1.052 97 V CA -0.780 61.516 62.300 -0.007 0.000 0.908 97 V CB 1.821 33.652 31.823 0.014 0.000 1.001 97 V HN 0.612 nan 8.190 nan 0.000 0.431 98 H N 1.762 120.815 119.070 -0.028 0.000 2.652 98 H HA 0.376 4.977 4.556 0.075 0.000 0.349 98 H C 1.125 176.390 175.328 -0.106 0.000 1.099 98 H CA 0.731 56.742 56.048 -0.061 0.000 1.417 98 H CB 1.638 31.251 29.762 -0.248 0.000 1.457 98 H HN 0.857 nan 8.280 nan 0.000 0.568 99 G N 2.809 111.715 108.800 0.177 0.000 2.796 99 G HA2 -0.161 3.841 3.960 0.070 0.000 0.210 99 G HA3 -0.161 3.841 3.960 0.070 0.000 0.210 99 G C 1.240 176.203 174.900 0.106 0.000 1.146 99 G CA 0.108 45.275 45.100 0.113 0.000 0.779 99 G HN 0.690 nan 8.290 nan 0.000 0.535 100 F N 2.134 122.156 119.950 0.120 0.000 2.250 100 F HA 0.115 4.684 4.527 0.069 0.000 0.301 100 F C -0.478 175.334 175.800 0.019 0.000 1.077 100 F CA 0.213 58.242 58.000 0.048 0.000 1.348 100 F CB -1.535 37.466 39.000 0.001 0.000 1.040 100 F HN 0.028 nan 8.300 nan 0.000 0.509 101 P HA 0.245 nan 4.420 nan 0.000 0.242 101 P C 0.365 177.643 177.300 -0.036 0.000 1.197 101 P CA 1.219 64.215 63.100 -0.174 0.000 0.765 101 P CB -0.101 31.399 31.700 -0.334 0.000 0.936 102 G N -1.305 107.494 108.800 -0.002 0.000 2.555 102 G HA2 0.076 4.078 3.960 0.070 0.000 0.686 102 G HA3 0.076 4.078 3.960 0.070 0.000 0.686 102 G C 0.716 175.625 174.900 0.014 0.000 1.275 102 G CA -0.482 44.631 45.100 0.022 0.000 0.871 102 G HN 0.075 nan 8.290 nan 0.000 0.603 103 A N -0.140 122.695 122.820 0.024 0.000 1.902 103 A HA 0.042 4.404 4.320 0.070 0.000 0.217 103 A C 2.204 179.796 177.584 0.013 0.000 1.181 103 A CA 2.722 54.773 52.037 0.022 0.000 0.623 103 A CB -0.655 18.361 19.000 0.026 0.000 0.818 103 A HN 1.489 nan 8.150 nan 0.000 0.443 104 D N -0.125 120.281 120.400 0.010 0.000 2.117 104 D HA -0.108 4.574 4.640 0.070 0.000 0.197 104 D C 1.824 178.125 176.300 0.002 0.000 0.987 104 D CA 1.718 55.722 54.000 0.007 0.000 0.829 104 D CB -0.968 39.835 40.800 0.006 0.000 0.961 104 D HN 0.302 nan 8.370 nan 0.000 0.460 105 S N -0.373 115.323 115.700 -0.007 0.000 2.383 105 S HA -0.060 4.452 4.470 0.070 0.000 0.227 105 S C 2.200 176.795 174.600 -0.008 0.000 1.026 105 S CA 0.800 58.991 58.200 -0.016 0.000 0.981 105 S CB -0.180 62.994 63.200 -0.043 0.000 0.818 105 S HN 0.205 nan 8.310 nan 0.000 0.472 106 V N 1.652 121.564 119.914 -0.003 0.000 2.379 106 V HA -0.075 4.088 4.120 0.070 0.000 0.245 106 V C 2.442 178.542 176.094 0.010 0.000 1.044 106 V CA 1.623 63.925 62.300 0.004 0.000 1.036 106 V CB -0.561 31.267 31.823 0.009 0.000 0.664 106 V HN 0.274 nan 8.190 nan 0.000 0.453 107 R N 1.266 121.772 120.500 0.011 0.000 2.105 107 R HA -0.139 4.243 4.340 0.070 0.000 0.239 107 R C 2.121 178.432 176.300 0.019 0.000 1.135 107 R CA 1.890 57.998 56.100 0.013 0.000 0.967 107 R CB -0.886 29.421 30.300 0.013 0.000 0.861 107 R HN 0.457 nan 8.270 nan 0.000 0.442 108 A N -0.452 122.379 122.820 0.018 0.000 1.902 108 A HA -0.180 4.182 4.320 0.070 0.000 0.217 108 A C 2.483 180.091 177.584 0.040 0.000 1.181 108 A CA 1.675 53.727 52.037 0.024 0.000 0.623 108 A CB -1.012 17.998 19.000 0.017 0.000 0.818 108 A HN 0.563 nan 8.150 nan 0.000 0.443 109 C N -0.859 118.465 119.300 0.041 0.000 2.446 109 C HA 0.017 4.519 4.460 0.070 0.000 0.277 109 C C 2.606 177.653 174.990 0.094 0.000 1.275 109 C CA 0.815 59.875 59.018 0.069 0.000 1.727 109 C CB -1.511 26.261 27.740 0.053 0.000 2.010 109 C HN 0.622 nan 8.230 nan 0.000 0.486 110 L N 1.381 122.636 121.223 0.053 0.000 2.079 110 L HA -0.165 4.217 4.340 0.070 0.000 0.210 110 L C 2.377 179.268 176.870 0.036 0.000 1.081 110 L CA 1.351 56.212 54.840 0.035 0.000 0.752 110 L CB -0.749 41.315 42.059 0.008 0.000 0.896 110 L HN 0.433 nan 8.230 nan 0.000 0.433 111 N N -0.240 118.483 118.700 0.038 0.000 2.120 111 N HA -0.140 4.642 4.740 0.070 0.000 0.188 111 N C 1.887 177.426 175.510 0.048 0.000 1.024 111 N CA 1.273 54.342 53.050 0.032 0.000 0.852 111 N CB -0.461 38.043 38.487 0.029 0.000 1.003 111 N HN 0.124 nan 8.380 nan 0.000 0.424 112 V N 1.639 121.606 119.914 0.089 0.000 2.358 112 V HA -0.155 4.007 4.120 0.070 0.000 0.246 112 V C 2.446 178.622 176.094 0.137 0.000 1.047 112 V CA 1.698 64.080 62.300 0.136 0.000 1.035 112 V CB -0.979 30.962 31.823 0.197 0.000 0.658 112 V HN 0.281 nan 8.190 nan 0.000 0.452 113 A N 0.165 123.076 122.820 0.152 0.000 1.902 113 A HA -0.269 4.093 4.320 0.070 0.000 0.217 113 A C 2.201 179.703 177.584 -0.136 0.000 1.181 113 A CA 2.152 54.151 52.037 -0.064 0.000 0.623 113 A CB -0.499 18.511 19.000 0.016 0.000 0.818 113 A HN 0.575 nan 8.150 nan 0.000 0.443 114 E N 0.884 121.051 120.200 -0.054 0.000 2.051 114 E HA -0.230 4.162 4.350 0.070 0.000 0.192 114 E C 1.970 178.536 176.600 -0.057 0.000 0.991 114 E CA 1.916 58.281 56.400 -0.058 0.000 0.799 114 E CB -0.428 29.255 29.700 -0.029 0.000 0.748 114 E HN 0.809 nan 8.360 nan 0.000 0.449 115 E N -0.436 119.746 120.200 -0.030 0.000 2.208 115 E HA -0.150 4.242 4.350 0.070 0.000 0.193 115 E C 1.753 178.329 176.600 -0.039 0.000 0.988 115 E CA 1.164 57.551 56.400 -0.022 0.000 0.828 115 E CB -0.251 29.452 29.700 0.005 0.000 0.763 115 E HN 0.336 nan 8.360 nan 0.000 0.478 116 M N 0.175 119.733 119.600 -0.071 0.000 2.428 116 M HA 0.239 4.761 4.480 0.070 0.000 0.239 116 M C 0.885 177.069 176.300 -0.193 0.000 1.121 116 M CA 0.569 55.805 55.300 -0.106 0.000 1.019 116 M CB 1.001 33.559 32.600 -0.069 0.000 1.485 116 M HN 0.349 nan 8.290 nan 0.000 0.484 117 G N 2.083 110.767 108.800 -0.193 0.000 2.221 117 G HA2 -0.210 3.793 3.960 0.070 0.000 0.265 117 G HA3 -0.210 3.793 3.960 0.070 0.000 0.265 117 G C -0.057 174.678 174.900 -0.276 0.000 1.041 117 G CA 0.030 45.017 45.100 -0.188 0.000 0.807 117 G HN 0.347 nan 8.290 nan 0.000 0.502 118 R N -0.709 119.519 120.500 -0.452 0.000 3.084 118 R HA 0.757 5.139 4.340 0.070 0.000 0.234 118 R C -0.155 175.934 176.300 -0.351 0.000 1.433 118 R CA -0.807 54.958 56.100 -0.558 0.000 1.053 118 R CB 0.672 30.164 30.300 -1.348 0.000 1.449 118 R HN 0.303 nan 8.270 nan 0.000 0.505 119 E N 0.470 120.563 120.200 -0.178 0.000 2.277 119 E HA 0.441 4.834 4.350 0.070 0.000 0.266 119 E C -0.874 175.833 176.600 0.179 0.000 0.901 119 E CA -0.936 55.461 56.400 -0.005 0.000 0.782 119 E CB 2.836 32.555 29.700 0.031 0.000 1.228 119 E HN 0.080 nan 8.360 nan 0.000 0.424 120 V N 2.575 122.543 119.914 0.090 0.000 2.513 120 V HA 0.405 4.568 4.120 0.070 0.000 0.299 120 V C -0.780 175.322 176.094 0.012 0.000 1.035 120 V CA -0.570 61.807 62.300 0.129 0.000 0.889 120 V CB 0.898 32.752 31.823 0.052 0.000 0.988 120 V HN 0.501 nan 8.190 nan 0.000 0.440 121 F N 4.619 124.539 119.950 -0.050 0.000 2.426 121 F HA 0.550 5.118 4.527 0.068 0.000 0.348 121 F C -0.172 175.561 175.800 -0.110 0.000 1.124 121 F CA -0.614 57.339 58.000 -0.080 0.000 1.008 121 F CB 1.813 40.800 39.000 -0.021 0.000 1.139 121 F HN 0.307 nan 8.300 nan 0.000 0.452 122 L N 5.868 127.034 121.223 -0.095 0.000 2.264 122 L HA 0.466 4.848 4.340 0.070 0.000 0.289 122 L C -0.984 175.940 176.870 0.090 0.000 1.044 122 L CA -0.656 54.157 54.840 -0.044 0.000 0.807 122 L CB 0.838 42.803 42.059 -0.156 0.000 1.192 122 L HN 0.525 nan 8.230 nan 0.000 0.425 123 L N 5.569 126.842 121.223 0.083 0.000 2.325 123 L HA 0.368 4.751 4.340 0.070 0.000 0.284 123 L C 1.059 178.040 176.870 0.185 0.000 1.089 123 L CA 0.767 55.666 54.840 0.100 0.000 0.836 123 L CB 0.737 42.762 42.059 -0.057 0.000 1.184 123 L HN 0.941 nan 8.230 nan 0.000 0.444 124 T N 1.106 115.783 114.554 0.206 0.000 3.207 124 T HA 0.149 4.541 4.350 0.070 0.000 0.229 124 T C 0.555 175.376 174.700 0.202 0.000 0.999 124 T CA 0.074 62.299 62.100 0.208 0.000 1.386 124 T CB -0.271 68.701 68.868 0.175 0.000 1.130 124 T HN 0.574 nan 8.240 nan 0.000 0.435 125 E N 0.138 120.428 120.200 0.150 0.000 2.214 125 E HA 0.516 4.908 4.350 0.070 0.000 0.274 125 E C -0.881 175.806 176.600 0.145 0.000 0.977 125 E CA -0.635 55.843 56.400 0.131 0.000 0.827 125 E CB 1.304 31.046 29.700 0.070 0.000 1.130 125 E HN 0.400 nan 8.360 nan 0.000 0.394 126 M N 1.437 121.137 119.600 0.166 0.000 2.471 126 M HA 0.146 4.668 4.480 0.070 0.000 0.309 126 M C 1.154 177.545 176.300 0.152 0.000 1.186 126 M CA -0.384 55.047 55.300 0.217 0.000 1.008 126 M CB 1.685 34.529 32.600 0.406 0.000 1.551 126 M HN 0.640 nan 8.290 nan 0.000 0.477 127 S N -1.027 114.791 115.700 0.197 0.000 2.501 127 S HA -0.008 4.504 4.470 0.070 0.000 0.220 127 S C 0.628 175.303 174.600 0.125 0.000 0.997 127 S CA -0.011 58.266 58.200 0.127 0.000 0.919 127 S CB -0.515 62.750 63.200 0.108 0.000 0.778 127 S HN 0.772 nan 8.310 nan 0.000 0.523 128 H N 0.997 120.090 119.070 0.039 0.000 2.546 128 H HA 0.413 5.011 4.556 0.070 0.000 0.365 128 H C -2.326 173.011 175.328 0.016 0.000 1.220 128 H CA -1.880 54.186 56.048 0.029 0.000 1.386 128 H CB -0.397 29.388 29.762 0.039 0.000 1.510 128 H HN -0.089 nan 8.280 nan 0.000 0.591 129 P HA -0.120 nan 4.420 nan 0.000 0.216 129 P C 1.734 178.892 177.300 -0.238 0.000 1.153 129 P CA 2.430 65.457 63.100 -0.121 0.000 0.858 129 P CB -0.402 31.281 31.700 -0.027 0.000 0.789 130 G N -0.167 108.483 108.800 -0.250 0.000 2.479 130 G HA2 -0.236 3.766 3.960 0.070 0.000 0.220 130 G HA3 -0.236 3.766 3.960 0.070 0.000 0.220 130 G C 1.568 176.254 174.900 -0.357 0.000 1.115 130 G CA 0.741 45.720 45.100 -0.203 0.000 0.757 130 G HN 0.351 nan 8.290 nan 0.000 0.560 131 A N 0.737 123.119 122.820 -0.729 0.000 2.070 131 A HA -0.011 4.352 4.320 0.070 0.000 0.220 131 A C 2.077 179.536 177.584 -0.208 0.000 1.159 131 A CA 1.638 53.440 52.037 -0.391 0.000 0.656 131 A CB -0.260 18.528 19.000 -0.353 0.000 0.800 131 A HN 0.493 nan 8.150 nan 0.000 0.453 132 E N -0.751 119.316 120.200 -0.222 0.000 2.347 132 E HA -0.080 4.313 4.350 0.070 0.000 0.196 132 E C 1.862 178.326 176.600 -0.226 0.000 1.008 132 E CA 0.747 57.042 56.400 -0.175 0.000 0.852 132 E CB -0.199 29.410 29.700 -0.151 0.000 0.783 132 E HN 0.693 nan 8.360 nan 0.000 0.505 133 M N -0.690 118.715 119.600 -0.325 0.000 2.099 133 M HA -0.097 4.425 4.480 0.070 0.000 0.262 133 M C 1.094 176.902 176.300 -0.819 0.000 1.067 133 M CA 1.714 56.634 55.300 -0.634 0.000 1.124 133 M CB 0.085 32.193 32.600 -0.820 0.000 1.353 133 M HN 0.129 nan 8.290 nan 0.000 0.410 134 F N -1.935 117.962 119.950 -0.088 0.000 2.671 134 F HA 0.255 4.785 4.527 0.005 0.000 0.303 134 F C 1.774 177.522 175.800 -0.087 0.000 0.935 134 F CA -0.334 57.610 58.000 -0.094 0.000 1.136 134 F CB -0.290 38.627 39.000 -0.137 0.000 0.929 134 F HN -0.123 nan 8.300 nan 0.000 0.659 135 I N 0.497 121.117 120.570 0.082 0.000 2.179 135 I HA -0.301 3.911 4.170 0.070 0.000 0.242 135 I C 2.567 178.715 176.117 0.052 0.000 1.088 135 I CA 1.634 62.970 61.300 0.060 0.000 1.357 135 I CB -0.426 37.617 38.000 0.071 0.000 1.051 135 I HN 0.244 nan 8.210 nan 0.000 0.409 136 Q N 1.010 120.813 119.800 0.006 0.000 2.112 136 Q HA -0.217 4.165 4.340 0.070 0.000 0.206 136 Q C 2.188 178.193 176.000 0.008 0.000 0.987 136 Q CA 2.094 57.895 55.803 -0.004 0.000 0.858 136 Q CB -0.359 28.354 28.738 -0.042 0.000 0.905 136 Q HN 0.583 nan 8.270 nan 0.000 0.420 137 G N -0.616 108.189 108.800 0.009 0.000 2.470 137 G HA2 -0.115 3.888 3.960 0.070 0.000 0.220 137 G HA3 -0.115 3.888 3.960 0.070 0.000 0.220 137 G C 1.119 176.042 174.900 0.038 0.000 1.121 137 G CA 0.729 45.840 45.100 0.018 0.000 0.766 137 G HN 0.465 nan 8.290 nan 0.000 0.553 138 A N -0.033 122.823 122.820 0.059 0.000 2.343 138 A HA 0.709 5.072 4.320 0.070 0.000 0.223 138 A C 2.448 180.081 177.584 0.080 0.000 1.214 138 A CA 1.192 53.273 52.037 0.074 0.000 0.900 138 A CB -0.094 18.965 19.000 0.098 0.000 0.942 138 A HN 0.479 nan 8.150 nan 0.000 0.507 139 A N 1.083 123.946 122.820 0.072 0.000 1.873 139 A HA -0.248 4.115 4.320 0.070 0.000 0.218 139 A C 1.689 179.306 177.584 0.055 0.000 1.193 139 A CA 2.150 54.232 52.037 0.075 0.000 0.629 139 A CB -0.597 18.436 19.000 0.055 0.000 0.826 139 A HN 0.407 nan 8.150 nan 0.000 0.447 140 D N -0.922 119.495 120.400 0.028 0.000 2.117 140 D HA -0.143 4.539 4.640 0.070 0.000 0.197 140 D C 1.903 178.218 176.300 0.025 0.000 0.987 140 D CA 1.481 55.488 54.000 0.011 0.000 0.829 140 D CB -0.346 40.452 40.800 -0.003 0.000 0.961 140 D HN 0.737 nan 8.370 nan 0.000 0.460 141 E N 0.021 120.245 120.200 0.040 0.000 2.107 141 E HA -0.086 4.306 4.350 0.070 0.000 0.191 141 E C 2.238 178.879 176.600 0.068 0.000 0.982 141 E CA 0.313 56.742 56.400 0.047 0.000 0.809 141 E CB 0.020 29.749 29.700 0.048 0.000 0.756 141 E HN 0.235 nan 8.360 nan 0.000 0.459 142 I N 0.872 121.495 120.570 0.090 0.000 2.226 142 I HA -0.260 3.952 4.170 0.070 0.000 0.245 142 I C 2.535 178.732 176.117 0.133 0.000 1.100 142 I CA 0.993 62.365 61.300 0.120 0.000 1.374 142 I CB -0.293 37.800 38.000 0.156 0.000 1.057 142 I HN 0.159 nan 8.210 nan 0.000 0.413 143 A N 0.699 123.584 122.820 0.109 0.000 1.877 143 A HA -0.243 4.120 4.320 0.070 0.000 0.216 143 A C 2.422 180.052 177.584 0.076 0.000 1.186 143 A CA 1.726 53.819 52.037 0.094 0.000 0.620 143 A CB -0.628 18.361 19.000 -0.018 0.000 0.822 143 A HN 0.320 nan 8.150 nan 0.000 0.443 144 R N -0.900 119.626 120.500 0.044 0.000 2.096 144 R HA -0.125 4.257 4.340 0.070 0.000 0.235 144 R C 2.259 178.598 176.300 0.065 0.000 1.127 144 R CA 1.752 57.874 56.100 0.037 0.000 0.968 144 R CB -0.319 29.995 30.300 0.024 0.000 0.861 144 R HN 0.646 nan 8.270 nan 0.000 0.440 145 M N -0.371 119.276 119.600 0.078 0.000 2.117 145 M HA -0.093 4.429 4.480 0.070 0.000 0.262 145 M C 1.954 178.313 176.300 0.099 0.000 1.065 145 M CA 2.247 57.593 55.300 0.078 0.000 1.114 145 M CB -0.371 32.275 32.600 0.077 0.000 1.361 145 M HN 0.307 nan 8.290 nan 0.000 0.408 146 G N -0.197 108.696 108.800 0.156 0.000 2.440 146 G HA2 -0.184 3.818 3.960 0.070 0.000 0.218 146 G HA3 -0.184 3.818 3.960 0.070 0.000 0.218 146 G C 1.327 176.352 174.900 0.208 0.000 1.154 146 G CA 1.135 46.354 45.100 0.199 0.000 0.767 146 G HN 0.415 nan 8.290 nan 0.000 0.552 147 V N 1.191 121.231 119.914 0.211 0.000 2.343 147 V HA -0.174 3.988 4.120 0.070 0.000 0.247 147 V C 2.443 178.590 176.094 0.089 0.000 1.051 147 V CA 2.297 64.688 62.300 0.152 0.000 1.036 147 V CB -0.466 31.401 31.823 0.074 0.000 0.654 147 V HN 0.444 nan 8.190 nan 0.000 0.451 148 D N -0.145 120.296 120.400 0.070 0.000 2.178 148 D HA -0.127 4.555 4.640 0.070 0.000 0.201 148 D C 1.830 178.155 176.300 0.041 0.000 0.980 148 D CA 1.064 55.092 54.000 0.047 0.000 0.842 148 D CB -0.116 40.708 40.800 0.040 0.000 0.948 148 D HN 0.412 nan 8.370 nan 0.000 0.472 149 L N -1.213 120.038 121.223 0.047 0.000 2.554 149 L HA 0.235 4.617 4.340 0.070 0.000 0.226 149 L C 1.638 178.520 176.870 0.020 0.000 1.137 149 L CA 0.526 55.384 54.840 0.030 0.000 0.863 149 L CB -0.041 42.034 42.059 0.027 0.000 0.985 149 L HN 0.315 nan 8.230 nan 0.000 0.451 150 G N -0.066 108.754 108.800 0.033 0.000 2.141 150 G HA2 -0.239 3.764 3.960 0.070 0.000 0.231 150 G HA3 -0.239 3.764 3.960 0.070 0.000 0.231 150 G C 0.254 175.153 174.900 -0.001 0.000 0.984 150 G CA -0.036 45.077 45.100 0.020 0.000 0.660 150 G HN 0.073 nan 8.290 nan 0.000 0.525 151 V N 0.555 120.461 119.914 -0.013 0.000 2.599 151 V HA 0.217 4.380 4.120 0.070 0.000 0.300 151 V C 1.457 177.485 176.094 -0.110 0.000 1.034 151 V CA 1.364 63.575 62.300 -0.148 0.000 1.115 151 V CB 1.338 32.978 31.823 -0.304 0.000 0.934 151 V HN 0.442 nan 8.190 nan 0.000 0.485 152 K N 2.322 122.608 120.400 -0.190 0.000 2.391 152 K HA 0.242 4.604 4.320 0.070 0.000 0.197 152 K C 0.080 176.621 176.600 -0.098 0.000 1.087 152 K CA -0.036 56.224 56.287 -0.045 0.000 1.012 152 K CB 0.437 32.902 32.500 -0.059 0.000 0.925 152 K HN 0.595 nan 8.250 nan 0.000 0.547 153 N N 0.654 119.067 118.700 -0.478 0.000 2.321 153 N HA 0.305 5.087 4.740 0.070 0.000 0.299 153 N C -1.224 173.882 175.510 -0.674 0.000 1.048 153 N CA -0.274 52.408 53.050 -0.614 0.000 0.836 153 N CB 1.382 38.959 38.487 -1.517 0.000 1.269 153 N HN -0.068 nan 8.380 nan 0.000 0.486 154 Y N -0.587 119.670 120.300 -0.071 0.000 2.581 154 Y HA 0.530 5.119 4.550 0.066 0.000 0.345 154 Y C -0.217 175.782 175.900 0.164 0.000 1.036 154 Y CA -1.030 57.108 58.100 0.064 0.000 1.042 154 Y CB 1.859 40.335 38.460 0.027 0.000 1.289 154 Y HN 0.069 nan 8.280 nan 0.000 0.471 155 V N 1.360 121.456 119.914 0.303 0.000 2.487 155 V HA 0.888 5.051 4.120 0.070 0.000 0.298 155 V C -0.130 176.058 176.094 0.156 0.000 1.028 155 V CA -0.569 61.852 62.300 0.202 0.000 0.860 155 V CB 1.431 33.342 31.823 0.147 0.000 0.991 155 V HN 0.927 nan 8.190 nan 0.000 0.427 156 G N 4.219 113.085 108.800 0.110 0.000 2.619 156 G HA2 0.770 4.773 3.960 0.070 0.000 0.296 156 G HA3 0.770 4.773 3.960 0.070 0.000 0.296 156 G C -3.244 171.696 174.900 0.067 0.000 1.334 156 G CA -1.609 43.540 45.100 0.082 0.000 0.934 156 G HN 0.487 nan 8.290 nan 0.000 0.476 157 P HA 0.128 nan 4.420 nan 0.000 0.282 157 P C 0.872 178.201 177.300 0.047 0.000 1.262 157 P CA -0.095 63.037 63.100 0.054 0.000 0.773 157 P CB 1.788 33.518 31.700 0.049 0.000 0.879 158 S N 1.742 117.473 115.700 0.051 0.000 2.461 158 S HA -0.097 4.415 4.470 0.070 0.000 0.228 158 S C 1.547 176.175 174.600 0.046 0.000 1.005 158 S CA 1.306 59.539 58.200 0.055 0.000 0.942 158 S CB -1.493 61.733 63.200 0.044 0.000 0.776 158 S HN 0.538 nan 8.310 nan 0.000 0.514 159 T N -0.108 114.468 114.554 0.037 0.000 3.072 159 T HA 0.133 4.525 4.350 0.070 0.000 0.266 159 T C 0.843 175.554 174.700 0.017 0.000 1.127 159 T CA 0.164 62.280 62.100 0.026 0.000 1.107 159 T CB -0.378 68.505 68.868 0.025 0.000 0.910 159 T HN 0.407 nan 8.240 nan 0.000 0.513 160 R N 1.108 121.617 120.500 0.015 0.000 2.585 160 R HA 0.277 4.659 4.340 0.070 0.000 0.278 160 R C -2.509 173.787 176.300 -0.006 0.000 1.663 160 R CA -1.834 54.265 56.100 -0.002 0.000 1.592 160 R CB 1.347 31.636 30.300 -0.018 0.000 1.200 160 R HN 0.146 nan 8.270 nan 0.000 0.611 161 P HA -0.295 nan 4.420 nan 0.000 0.216 161 P C 1.353 178.595 177.300 -0.097 0.000 1.154 161 P CA 1.387 64.521 63.100 0.056 0.000 0.865 161 P CB 0.314 32.094 31.700 0.134 0.000 0.789 162 E N -0.175 119.976 120.200 -0.081 0.000 2.110 162 E HA -0.205 4.188 4.350 0.070 0.000 0.193 162 E C 1.834 178.329 176.600 -0.175 0.000 0.988 162 E CA 1.337 57.658 56.400 -0.131 0.000 0.804 162 E CB -0.885 28.773 29.700 -0.071 0.000 0.745 162 E HN 0.191 nan 8.360 nan 0.000 0.458 163 R N 0.332 120.757 120.500 -0.125 0.000 2.090 163 R HA 0.041 4.424 4.340 0.070 0.000 0.228 163 R C 2.517 178.726 176.300 -0.151 0.000 1.110 163 R CA 0.670 56.703 56.100 -0.112 0.000 0.973 163 R CB -1.024 29.239 30.300 -0.061 0.000 0.869 163 R HN 0.247 nan 8.270 nan 0.000 0.440 164 L N 0.928 122.051 121.223 -0.167 0.000 2.083 164 L HA -0.079 4.303 4.340 0.070 0.000 0.209 164 L C 2.397 179.027 176.870 -0.400 0.000 1.083 164 L CA 1.744 56.480 54.840 -0.174 0.000 0.752 164 L CB -0.742 41.291 42.059 -0.044 0.000 0.899 164 L HN 0.091 nan 8.230 nan 0.000 0.433 165 S N -0.855 114.371 115.700 -0.791 0.000 2.368 165 S HA -0.246 4.266 4.470 0.070 0.000 0.225 165 S C 2.283 176.606 174.600 -0.462 0.000 1.030 165 S CA 1.368 58.901 58.200 -1.112 0.000 0.999 165 S CB -0.329 62.143 63.200 -1.213 0.000 0.844 165 S HN 0.485 nan 8.310 nan 0.000 0.459 166 R N 0.875 121.190 120.500 -0.309 0.000 2.092 166 R HA 0.056 4.438 4.340 0.070 0.000 0.231 166 R C 2.162 178.368 176.300 -0.156 0.000 1.119 166 R CA 1.523 57.513 56.100 -0.184 0.000 0.970 166 R CB -1.204 29.016 30.300 -0.133 0.000 0.864 166 R HN 0.485 nan 8.270 nan 0.000 0.440 167 L N 0.621 121.749 121.223 -0.159 0.000 2.046 167 L HA -0.072 4.310 4.340 0.070 0.000 0.208 167 L C 2.245 179.013 176.870 -0.169 0.000 1.077 167 L CA 2.034 56.788 54.840 -0.143 0.000 0.747 167 L CB -0.721 41.275 42.059 -0.105 0.000 0.896 167 L HN 0.154 nan 8.230 nan 0.000 0.432 168 R N 0.311 120.723 120.500 -0.146 0.000 2.096 168 R HA -0.157 4.226 4.340 0.070 0.000 0.235 168 R C 2.050 178.295 176.300 -0.091 0.000 1.127 168 R CA 1.999 58.043 56.100 -0.094 0.000 0.968 168 R CB -0.577 29.722 30.300 -0.002 0.000 0.861 168 R HN 0.619 nan 8.270 nan 0.000 0.440 169 E N -0.066 120.074 120.200 -0.099 0.000 2.051 169 E HA -0.167 4.225 4.350 0.070 0.000 0.192 169 E C 2.108 178.658 176.600 -0.083 0.000 0.991 169 E CA 1.664 58.021 56.400 -0.073 0.000 0.799 169 E CB -0.248 29.408 29.700 -0.072 0.000 0.748 169 E HN 0.364 nan 8.360 nan 0.000 0.449 170 I N 1.665 122.170 120.570 -0.109 0.000 2.163 170 I HA -0.260 3.952 4.170 0.070 0.000 0.243 170 I C 2.682 178.712 176.117 -0.146 0.000 1.085 170 I CA 1.221 62.454 61.300 -0.112 0.000 1.347 170 I CB -0.439 37.491 38.000 -0.116 0.000 1.044 170 I HN 0.203 nan 8.210 nan 0.000 0.408 171 I N -1.081 119.344 120.570 -0.241 0.000 2.928 171 I HA 0.296 4.508 4.170 0.070 0.000 0.266 171 I C 1.055 177.092 176.117 -0.133 0.000 1.234 171 I CA 0.464 61.580 61.300 -0.307 0.000 1.483 171 I CB -0.808 36.769 38.000 -0.706 0.000 1.097 171 I HN 0.259 nan 8.210 nan 0.000 0.455 172 G N 1.626 110.374 108.800 -0.088 0.000 2.730 172 G HA2 -0.197 3.806 3.960 0.070 0.000 0.686 172 G HA3 -0.197 3.806 3.960 0.070 0.000 0.686 172 G C 0.034 174.931 174.900 -0.005 0.000 1.343 172 G CA -0.063 45.019 45.100 -0.031 0.000 0.826 172 G HN 0.266 nan 8.290 nan 0.000 0.582 173 Q N -0.119 119.691 119.800 0.016 0.000 2.224 173 Q HA -0.037 4.345 4.340 0.070 0.000 0.203 173 Q C 1.922 177.955 176.000 0.055 0.000 0.970 173 Q CA 1.891 57.716 55.803 0.036 0.000 0.865 173 Q CB -0.089 28.670 28.738 0.035 0.000 0.922 173 Q HN 0.691 nan 8.270 nan 0.000 0.445 174 D N 0.446 120.877 120.400 0.051 0.000 2.234 174 D HA -0.003 4.680 4.640 0.070 0.000 0.205 174 D C 0.332 176.693 176.300 0.102 0.000 0.962 174 D CA 0.324 54.364 54.000 0.067 0.000 0.855 174 D CB 0.120 40.949 40.800 0.048 0.000 0.951 174 D HN -0.016 nan 8.370 nan 0.000 0.500 175 S N 0.146 115.911 115.700 0.108 0.000 2.584 175 S HA 0.154 4.667 4.470 0.070 0.000 0.270 175 S C -0.103 174.641 174.600 0.239 0.000 1.346 175 S CA -0.496 57.813 58.200 0.181 0.000 1.018 175 S CB 0.626 63.935 63.200 0.181 0.000 0.899 175 S HN 0.060 nan 8.310 nan 0.000 0.542 176 F N 2.316 122.317 119.950 0.086 0.000 2.408 176 F HA 0.629 5.198 4.527 0.071 0.000 0.344 176 F C -0.663 175.225 175.800 0.147 0.000 1.112 176 F CA -1.164 56.880 58.000 0.074 0.000 1.096 176 F CB 0.849 39.846 39.000 -0.004 0.000 1.129 176 F HN 0.322 nan 8.300 nan 0.000 0.486 177 L N 8.497 129.530 121.223 -0.318 0.000 2.409 177 L HA 0.620 5.002 4.340 0.070 0.000 0.272 177 L C -1.174 175.526 176.870 -0.282 0.000 0.980 177 L CA -0.665 54.088 54.840 -0.145 0.000 0.826 177 L CB 1.444 43.483 42.059 -0.034 0.000 1.268 177 L HN 0.561 nan 8.230 nan 0.000 0.407 178 I N 0.904 121.426 120.570 -0.080 0.000 2.693 178 I HA 0.829 5.042 4.170 0.070 0.000 0.303 178 I C -0.660 175.462 176.117 0.009 0.000 1.025 178 I CA -0.549 60.710 61.300 -0.068 0.000 1.086 178 I CB 2.180 40.176 38.000 -0.006 0.000 1.268 178 I HN 0.615 nan 8.210 nan 0.000 0.440 179 S N 5.862 121.562 115.700 0.001 0.000 2.672 179 S HA 0.670 5.183 4.470 0.070 0.000 0.291 179 S C -2.793 171.820 174.600 0.022 0.000 1.145 179 S CA -1.128 57.087 58.200 0.026 0.000 1.013 179 S CB 1.847 65.069 63.200 0.037 0.000 1.017 179 S HN 0.669 nan 8.310 nan 0.000 0.487 180 P HA 0.587 nan 4.420 nan 0.000 0.289 180 P C 0.475 177.796 177.300 0.034 0.000 1.300 180 P CA 0.063 63.179 63.100 0.026 0.000 0.828 180 P CB 1.128 32.845 31.700 0.029 0.000 1.235 181 G N -1.758 107.059 108.800 0.029 0.000 2.159 181 G HA2 -0.152 3.850 3.960 0.070 0.000 0.227 181 G HA3 -0.152 3.850 3.960 0.070 0.000 0.227 181 G C -0.231 174.678 174.900 0.016 0.000 0.986 181 G CA -0.151 44.968 45.100 0.031 0.000 0.651 181 G HN 0.478 nan 8.290 nan 0.000 0.523 182 V N 0.753 120.670 119.914 0.006 0.000 2.498 182 V HA 0.655 4.817 4.120 0.070 0.000 0.279 182 V C 1.580 177.662 176.094 -0.021 0.000 1.048 182 V CA 1.220 63.517 62.300 -0.005 0.000 0.967 182 V CB 0.561 32.380 31.823 -0.007 0.000 0.988 182 V HN 1.970 nan 8.190 nan 0.000 0.473 183 G N 4.878 113.664 108.800 -0.023 0.000 3.226 183 G HA2 -0.216 3.787 3.960 0.070 0.000 0.270 183 G HA3 -0.216 3.787 3.960 0.070 0.000 0.270 183 G C 1.171 176.050 174.900 -0.036 0.000 1.592 183 G CA 0.366 45.443 45.100 -0.037 0.000 1.055 183 G HN 1.349 nan 8.290 nan 0.000 0.582 184 A N -0.083 122.707 122.820 -0.051 0.000 1.917 184 A HA -0.057 4.305 4.320 0.070 0.000 0.219 184 A C 2.211 179.784 177.584 -0.019 0.000 1.182 184 A CA 2.639 54.649 52.037 -0.045 0.000 0.633 184 A CB -0.560 18.400 19.000 -0.066 0.000 0.819 184 A HN 0.786 nan 8.150 nan 0.000 0.448 185 Q N -2.208 117.588 119.800 -0.007 0.000 2.403 185 Q HA 0.291 4.673 4.340 0.070 0.000 0.203 185 Q C 1.210 177.216 176.000 0.009 0.000 0.932 185 Q CA 0.426 56.235 55.803 0.010 0.000 0.945 185 Q CB 0.284 29.039 28.738 0.027 0.000 1.045 185 Q HN 0.900 nan 8.270 nan 0.000 0.511 186 G N 0.228 109.028 108.800 0.000 0.000 2.218 186 G HA2 -0.209 3.793 3.960 0.070 0.000 0.216 186 G HA3 -0.209 3.793 3.960 0.070 0.000 0.216 186 G C 0.416 175.318 174.900 0.003 0.000 0.994 186 G CA -0.487 44.613 45.100 0.001 0.000 0.637 186 G HN 0.503 nan 8.290 nan 0.000 0.505 187 G N 0.267 109.071 108.800 0.007 0.000 2.441 187 G HA2 0.434 4.436 3.960 0.070 0.000 0.243 187 G HA3 0.434 4.436 3.960 0.070 0.000 0.243 187 G C -0.396 174.506 174.900 0.004 0.000 1.281 187 G CA 0.721 45.828 45.100 0.012 0.000 0.854 187 G HN 0.441 nan 8.290 nan 0.000 0.560 188 D N 2.014 122.418 120.400 0.006 0.000 2.225 188 D HA 0.367 5.049 4.640 0.070 0.000 0.248 188 D C -1.279 175.015 176.300 -0.009 0.000 1.096 188 D CA -1.687 52.310 54.000 -0.004 0.000 0.863 188 D CB 2.000 42.797 40.800 -0.004 0.000 1.156 188 D HN 0.037 nan 8.370 nan 0.000 0.450 189 P HA -0.080 nan 4.420 nan 0.000 0.212 189 P C 1.329 178.610 177.300 -0.031 0.000 1.178 189 P CA 1.411 64.497 63.100 -0.022 0.000 0.915 189 P CB 0.043 31.726 31.700 -0.028 0.000 0.788 190 G N -0.016 108.761 108.800 -0.038 0.000 2.446 190 G HA2 -0.259 3.743 3.960 0.070 0.000 0.217 190 G HA3 -0.259 3.743 3.960 0.070 0.000 0.217 190 G C 1.503 176.355 174.900 -0.080 0.000 1.168 190 G CA 0.775 45.843 45.100 -0.054 0.000 0.771 190 G HN 0.209 nan 8.290 nan 0.000 0.551 191 E N 0.381 120.543 120.200 -0.063 0.000 2.150 191 E HA -0.077 4.315 4.350 0.070 0.000 0.193 191 E C 2.767 179.313 176.600 -0.090 0.000 0.985 191 E CA 1.275 57.626 56.400 -0.082 0.000 0.814 191 E CB -0.704 28.985 29.700 -0.018 0.000 0.752 191 E HN 0.361 nan 8.360 nan 0.000 0.466 192 T N 1.691 116.231 114.554 -0.024 0.000 2.821 192 T HA -0.040 4.352 4.350 0.070 0.000 0.267 192 T C 1.918 176.600 174.700 -0.030 0.000 1.046 192 T CA 0.562 62.679 62.100 0.029 0.000 1.139 192 T CB -0.108 68.779 68.868 0.032 0.000 0.871 192 T HN 0.111 nan 8.240 nan 0.000 0.454 193 L N 0.631 121.806 121.223 -0.080 0.000 2.622 193 L HA 0.079 4.462 4.340 0.070 0.000 0.233 193 L C 2.517 179.274 176.870 -0.188 0.000 1.156 193 L CA 0.522 55.304 54.840 -0.095 0.000 0.866 193 L CB -0.366 41.652 42.059 -0.068 0.000 0.980 193 L HN 0.180 nan 8.230 nan 0.000 0.448 194 R N -0.751 119.521 120.500 -0.380 0.000 2.148 194 R HA -0.062 4.320 4.340 0.070 0.000 0.223 194 R C 1.410 177.288 176.300 -0.703 0.000 1.088 194 R CA 1.245 56.952 56.100 -0.655 0.000 0.985 194 R CB 0.045 29.678 30.300 -1.113 0.000 0.880 194 R HN 0.285 nan 8.270 nan 0.000 0.451 195 F N -0.850 119.087 119.950 -0.022 0.000 2.619 195 F HA 0.371 4.943 4.527 0.075 0.000 0.281 195 F C 0.923 176.697 175.800 -0.042 0.000 1.065 195 F CA -0.681 57.302 58.000 -0.028 0.000 1.304 195 F CB -0.285 38.698 39.000 -0.028 0.000 1.059 195 F HN -0.186 nan 8.300 nan 0.000 0.648 196 A N 0.708 123.590 122.820 0.103 0.000 2.316 196 A HA 0.270 4.632 4.320 0.070 0.000 0.284 196 A C 0.888 178.437 177.584 -0.059 0.000 1.115 196 A CA -0.304 51.736 52.037 0.005 0.000 0.812 196 A CB 0.174 19.175 19.000 0.002 0.000 1.064 196 A HN 0.257 nan 8.150 nan 0.000 0.489 197 D N 0.445 120.749 120.400 -0.160 0.000 2.183 197 D HA 0.172 4.854 4.640 0.070 0.000 0.203 197 D C 0.687 176.931 176.300 -0.092 0.000 0.969 197 D CA 1.873 55.787 54.000 -0.144 0.000 0.842 197 D CB 0.261 40.856 40.800 -0.341 0.000 0.957 197 D HN 0.677 nan 8.370 nan 0.000 0.484 198 A N 0.464 123.196 122.820 -0.147 0.000 2.572 198 A HA 0.579 4.941 4.320 0.070 0.000 0.295 198 A C -0.743 176.817 177.584 -0.039 0.000 1.072 198 A CA -0.792 51.218 52.037 -0.045 0.000 0.691 198 A CB 1.267 20.280 19.000 0.021 0.000 1.291 198 A HN 0.109 nan 8.150 nan 0.000 0.404 199 I N -0.727 119.838 120.570 -0.010 0.000 2.498 199 I HA 0.724 4.937 4.170 0.070 0.000 0.301 199 I C -0.769 175.348 176.117 0.000 0.000 0.984 199 I CA -0.783 60.514 61.300 -0.006 0.000 1.204 199 I CB 1.433 39.430 38.000 -0.005 0.000 1.362 199 I HN 0.466 nan 8.210 nan 0.000 0.471 200 I N 5.374 125.944 120.570 -0.000 0.000 2.354 200 I HA 0.454 4.666 4.170 0.070 0.000 0.292 200 I C -0.693 175.426 176.117 0.004 0.000 0.989 200 I CA -0.796 60.504 61.300 0.001 0.000 1.188 200 I CB 1.877 39.874 38.000 -0.005 0.000 1.342 200 I HN 0.355 nan 8.210 nan 0.000 0.457 201 V N 5.594 125.513 119.914 0.008 0.000 2.577 201 V HA 0.550 4.712 4.120 0.070 0.000 0.303 201 V C 0.461 176.563 176.094 0.012 0.000 1.042 201 V CA -0.315 61.982 62.300 -0.005 0.000 0.872 201 V CB 1.407 33.218 31.823 -0.020 0.000 0.998 201 V HN 0.960 nan 8.190 nan 0.000 0.423 202 G N 3.087 111.875 108.800 -0.019 0.000 2.508 202 G HA2 0.124 4.126 3.960 0.070 0.000 0.217 202 G HA3 0.124 4.126 3.960 0.070 0.000 0.217 202 G C 1.082 175.685 174.900 -0.495 0.000 2.004 202 G CA -0.124 44.973 45.100 -0.005 0.000 0.750 202 G HN 0.540 nan 8.290 nan 0.000 0.730 203 R N 0.580 120.624 120.500 -0.761 0.000 2.119 203 R HA -0.092 4.290 4.340 0.070 0.000 0.246 203 R C 2.841 178.840 176.300 -0.501 0.000 1.146 203 R CA 1.695 57.222 56.100 -0.955 0.000 0.962 203 R CB -0.441 29.571 30.300 -0.479 0.000 0.863 203 R HN 0.301 nan 8.270 nan 0.000 0.442 204 S N 0.258 115.790 115.700 -0.280 0.000 2.419 204 S HA -0.107 4.405 4.470 0.070 0.000 0.235 204 S C 1.778 176.293 174.600 -0.141 0.000 1.019 204 S CA 1.055 59.156 58.200 -0.165 0.000 0.982 204 S CB -0.073 63.062 63.200 -0.109 0.000 0.789 204 S HN 0.260 nan 8.310 nan 0.000 0.490 205 I N -0.275 120.202 120.570 -0.154 0.000 2.900 205 I HA -0.014 4.199 4.170 0.070 0.000 0.251 205 I C 2.062 178.176 176.117 -0.006 0.000 1.102 205 I CA 0.524 61.786 61.300 -0.063 0.000 1.457 205 I CB -0.343 37.651 38.000 -0.010 0.000 1.285 205 I HN 0.366 nan 8.210 nan 0.000 0.459 206 Y N 0.884 121.186 120.300 0.003 0.000 2.571 206 Y HA 0.133 4.724 4.550 0.070 0.000 0.294 206 Y C 1.614 177.521 175.900 0.012 0.000 1.141 206 Y CA 0.722 58.829 58.100 0.011 0.000 1.308 206 Y CB -0.868 37.604 38.460 0.021 0.000 1.002 206 Y HN 0.069 nan 8.280 nan 0.000 0.551 207 L N 0.412 121.628 121.223 -0.011 0.000 2.693 207 L HA 0.477 4.859 4.340 0.070 0.000 0.235 207 L C 1.232 178.107 176.870 0.008 0.000 1.127 207 L CA -0.175 54.685 54.840 0.033 0.000 0.914 207 L CB -0.184 41.838 42.059 -0.061 0.000 1.193 207 L HN 0.256 nan 8.230 nan 0.000 0.502 208 A N -0.011 122.805 122.820 -0.008 0.000 2.407 208 A HA 0.063 4.425 4.320 0.070 0.000 0.248 208 A C 0.727 178.320 177.584 0.014 0.000 1.082 208 A CA -0.292 51.740 52.037 -0.008 0.000 0.785 208 A CB 0.300 19.287 19.000 -0.022 0.000 1.020 208 A HN 0.136 nan 8.150 nan 0.000 0.489 209 D N 0.204 120.609 120.400 0.008 0.000 2.182 209 D HA -0.091 4.591 4.640 0.070 0.000 0.201 209 D C 0.188 176.499 176.300 0.018 0.000 0.986 209 D CA 1.580 55.589 54.000 0.015 0.000 0.847 209 D CB 0.115 40.921 40.800 0.009 0.000 0.942 209 D HN 0.506 nan 8.370 nan 0.000 0.467 210 N N -0.587 118.121 118.700 0.012 0.000 2.716 210 N HA 0.148 4.930 4.740 0.070 0.000 0.253 210 N C -2.251 173.267 175.510 0.013 0.000 1.170 210 N CA -1.794 51.266 53.050 0.017 0.000 0.807 210 N CB 1.777 40.271 38.487 0.012 0.000 1.183 210 N HN -0.269 nan 8.380 nan 0.000 0.524 211 P HA -0.124 nan 4.420 nan 0.000 0.216 211 P C 1.017 178.327 177.300 0.016 0.000 1.153 211 P CA 1.453 64.568 63.100 0.026 0.000 0.858 211 P CB 0.377 32.109 31.700 0.052 0.000 0.789 212 A N -0.135 122.716 122.820 0.052 0.000 1.877 212 A HA -0.144 4.218 4.320 0.070 0.000 0.216 212 A C 2.330 179.896 177.584 -0.030 0.000 1.186 212 A CA 2.215 54.316 52.037 0.108 0.000 0.620 212 A CB -1.615 17.501 19.000 0.194 0.000 0.822 212 A HN 0.204 nan 8.150 nan 0.000 0.443 213 A N -0.293 122.515 122.820 -0.021 0.000 1.930 213 A HA 0.197 4.559 4.320 0.070 0.000 0.217 213 A C 2.483 180.000 177.584 -0.111 0.000 1.175 213 A CA 1.979 53.979 52.037 -0.062 0.000 0.627 213 A CB -0.934 18.053 19.000 -0.023 0.000 0.815 213 A HN 1.028 nan 8.150 nan 0.000 0.443 214 A N -0.062 122.705 122.820 -0.088 0.000 1.902 214 A HA 0.170 4.532 4.320 0.070 0.000 0.217 214 A C 2.510 180.008 177.584 -0.143 0.000 1.181 214 A CA 2.069 54.049 52.037 -0.094 0.000 0.623 214 A CB -1.015 17.946 19.000 -0.065 0.000 0.818 214 A HN 1.014 nan 8.150 nan 0.000 0.443 215 A N -0.138 122.571 122.820 -0.186 0.000 1.877 215 A HA 0.176 4.538 4.320 0.070 0.000 0.216 215 A C 2.513 179.833 177.584 -0.440 0.000 1.186 215 A CA 2.081 53.963 52.037 -0.258 0.000 0.620 215 A CB -1.057 17.808 19.000 -0.224 0.000 0.822 215 A HN 1.078 nan 8.150 nan 0.000 0.443 216 A N -0.480 121.940 122.820 -0.668 0.000 1.933 216 A HA 0.104 4.466 4.320 0.070 0.000 0.218 216 A C 2.381 179.798 177.584 -0.278 0.000 1.175 216 A CA 1.956 53.607 52.037 -0.644 0.000 0.628 216 A CB -1.333 17.354 19.000 -0.521 0.000 0.814 216 A HN 0.722 nan 8.150 nan 0.000 0.444 217 G N -0.021 108.659 108.800 -0.200 0.000 2.418 217 G HA2 -0.169 3.833 3.960 0.070 0.000 0.217 217 G HA3 -0.169 3.833 3.960 0.070 0.000 0.217 217 G C 1.522 176.361 174.900 -0.102 0.000 1.158 217 G CA 1.090 46.119 45.100 -0.118 0.000 0.771 217 G HN 0.478 nan 8.290 nan 0.000 0.545 218 I N 0.546 121.047 120.570 -0.114 0.000 2.226 218 I HA -0.127 4.085 4.170 0.070 0.000 0.245 218 I C 2.625 178.697 176.117 -0.074 0.000 1.100 218 I CA 0.815 62.065 61.300 -0.084 0.000 1.374 218 I CB -0.159 37.793 38.000 -0.080 0.000 1.057 218 I HN 0.143 nan 8.210 nan 0.000 0.413 219 I N 0.172 120.683 120.570 -0.099 0.000 2.286 219 I HA -0.244 3.968 4.170 0.070 0.000 0.248 219 I C 2.590 178.681 176.117 -0.044 0.000 1.115 219 I CA 1.054 62.316 61.300 -0.063 0.000 1.392 219 I CB -0.383 37.575 38.000 -0.069 0.000 1.065 219 I HN 0.247 nan 8.210 nan 0.000 0.418 220 E N 0.954 121.120 120.200 -0.057 0.000 2.150 220 E HA -0.176 4.217 4.350 0.070 0.000 0.193 220 E C 2.276 178.858 176.600 -0.030 0.000 0.985 220 E CA 1.590 57.969 56.400 -0.036 0.000 0.814 220 E CB -0.037 29.639 29.700 -0.040 0.000 0.752 220 E HN 0.504 nan 8.360 nan 0.000 0.466 221 S N 0.170 115.847 115.700 -0.038 0.000 2.515 221 S HA -0.074 4.438 4.470 0.070 0.000 0.231 221 S C 1.789 176.371 174.600 -0.029 0.000 0.987 221 S CA 0.782 58.962 58.200 -0.032 0.000 0.936 221 S CB -0.497 62.681 63.200 -0.036 0.000 0.766 221 S HN 0.423 nan 8.310 nan 0.000 0.528 222 I N -2.976 117.578 120.570 -0.027 0.000 3.817 222 I HA 0.478 4.691 4.170 0.070 0.000 0.325 222 I C 1.339 177.447 176.117 -0.015 0.000 1.550 222 I CA -0.646 60.640 61.300 -0.024 0.000 1.100 222 I CB 0.216 38.201 38.000 -0.024 0.000 1.216 222 I HN -0.007 nan 8.210 nan 0.000 0.481 223 K N 1.823 122.216 120.400 -0.012 0.000 2.074 223 K HA -0.210 4.152 4.320 0.070 0.000 0.209 223 K C 1.079 177.678 176.600 -0.002 0.000 1.048 223 K CA 2.406 58.692 56.287 -0.003 0.000 0.926 223 K CB 0.035 32.535 32.500 -0.001 0.000 0.713 223 K HN 0.373 nan 8.250 nan 0.000 0.444 224 D N 0.223 120.618 120.400 -0.008 0.000 2.350 224 D HA -0.027 4.655 4.640 0.070 0.000 0.216 224 D C 0.250 176.544 176.300 -0.011 0.000 0.968 224 D CA 0.601 54.595 54.000 -0.009 0.000 0.894 224 D CB 0.067 40.859 40.800 -0.014 0.000 0.909 224 D HN 0.064 nan 8.370 nan 0.000 0.520 225 L N 0.000 121.215 121.223 -0.013 0.000 2.949 225 L HA 0.000 4.382 4.340 0.070 0.000 0.249 225 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 225 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502