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 1A_1_A DATA FIRST_RESID 3 DATA SEQUENCE SIVTKSIVNA DAEARYLSPG ELDRIKSFVT SGERRVRIAE TMTGARERII DATA SEQUENCE KQAGDQLFGK RPDVVSPGGN XXAYGADMTA TCLRDLDYYL RLITYGIVAG DATA SEQUENCE DVTPIEEIGV VGVREMYKSL GTPIEAIAEG VRAMKSVATS LLSGADAAXX DATA SEQUENCE XXXXXXXXEA GSYFDYLIGA MS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.424 174.600 -0.293 0.000 1.055 3 S CA 0.000 58.072 58.200 -0.214 0.000 1.107 3 S CB 0.000 63.022 63.200 -0.297 0.000 0.593 4 I N 1.595 121.877 120.570 -0.480 0.000 2.567 4 I HA 0.038 4.210 4.170 0.002 0.000 0.257 4 I C 1.952 177.883 176.117 -0.311 0.000 1.184 4 I CA 1.264 62.339 61.300 -0.376 0.000 1.451 4 I CB -0.595 37.161 38.000 -0.405 0.000 1.089 4 I HN 0.557 nan 8.210 nan 0.000 0.441 5 V N -0.119 119.574 119.914 -0.368 0.000 2.270 5 V HA -0.263 3.859 4.120 0.002 0.000 0.245 5 V C 2.430 178.450 176.094 -0.123 0.000 1.043 5 V CA 2.374 64.561 62.300 -0.188 0.000 1.014 5 V CB -1.184 30.562 31.823 -0.128 0.000 0.645 5 V HN 0.410 nan 8.190 nan 0.000 0.447 6 T N -0.154 114.325 114.554 -0.124 0.000 2.684 6 T HA -0.233 4.119 4.350 0.002 0.000 0.267 6 T C 1.944 176.594 174.700 -0.083 0.000 1.036 6 T CA 1.739 63.787 62.100 -0.087 0.000 1.148 6 T CB -0.253 68.568 68.868 -0.078 0.000 0.863 6 T HN 0.443 nan 8.240 nan 0.000 0.436 7 K N 0.886 121.226 120.400 -0.101 0.000 2.057 7 K HA -0.040 4.281 4.320 0.002 0.000 0.207 7 K C 2.774 179.332 176.600 -0.071 0.000 1.049 7 K CA 1.414 57.651 56.287 -0.084 0.000 0.931 7 K CB -0.196 32.248 32.500 -0.094 0.000 0.714 7 K HN 0.149 nan 8.250 nan 0.000 0.440 8 S N 1.173 116.826 115.700 -0.078 0.000 2.383 8 S HA -0.076 4.396 4.470 0.002 0.000 0.227 8 S C 1.973 176.547 174.600 -0.044 0.000 1.026 8 S CA 0.980 59.147 58.200 -0.055 0.000 0.981 8 S CB -0.181 62.987 63.200 -0.053 0.000 0.818 8 S HN 0.194 nan 8.310 nan 0.000 0.472 9 I N 0.887 121.427 120.570 -0.050 0.000 2.202 9 I HA -0.139 4.032 4.170 0.002 0.000 0.242 9 I C 2.199 178.286 176.117 -0.049 0.000 1.091 9 I CA 0.890 62.161 61.300 -0.047 0.000 1.368 9 I CB -0.420 37.552 38.000 -0.047 0.000 1.058 9 I HN 0.130 nan 8.210 nan 0.000 0.410 10 V N 1.206 121.091 119.914 -0.049 0.000 2.332 10 V HA -0.323 3.798 4.120 0.002 0.000 0.248 10 V C 1.996 178.066 176.094 -0.040 0.000 1.055 10 V CA 2.312 64.586 62.300 -0.044 0.000 1.038 10 V CB -0.953 30.845 31.823 -0.043 0.000 0.651 10 V HN 0.483 nan 8.190 nan 0.000 0.450 11 N N 0.141 118.818 118.700 -0.038 0.000 2.058 11 N HA -0.152 4.589 4.740 0.002 0.000 0.191 11 N C 1.990 177.482 175.510 -0.029 0.000 1.037 11 N CA 1.228 54.259 53.050 -0.031 0.000 0.848 11 N CB -0.318 38.151 38.487 -0.029 0.000 1.021 11 N HN 0.473 nan 8.380 nan 0.000 0.422 12 A N 1.104 123.906 122.820 -0.030 0.000 1.908 12 A HA -0.227 4.094 4.320 0.002 0.000 0.218 12 A C 1.885 179.441 177.584 -0.047 0.000 1.181 12 A CA 1.794 53.813 52.037 -0.030 0.000 0.627 12 A CB -0.558 18.425 19.000 -0.028 0.000 0.818 12 A HN 0.243 nan 8.150 nan 0.000 0.445 13 D N -0.257 120.109 120.400 -0.056 0.000 2.117 13 D HA -0.022 4.619 4.640 0.002 0.000 0.197 13 D C 2.071 178.344 176.300 -0.046 0.000 0.987 13 D CA 1.474 55.436 54.000 -0.063 0.000 0.829 13 D CB -0.269 40.494 40.800 -0.062 0.000 0.961 13 D HN 0.338 nan 8.370 nan 0.000 0.460 14 A N 0.209 123.007 122.820 -0.036 0.000 2.032 14 A HA -0.172 4.149 4.320 0.002 0.000 0.221 14 A C 1.775 179.345 177.584 -0.024 0.000 1.165 14 A CA 1.423 53.443 52.037 -0.028 0.000 0.645 14 A CB -0.395 18.591 19.000 -0.024 0.000 0.807 14 A HN 0.345 nan 8.150 nan 0.000 0.453 15 E N -1.198 118.988 120.200 -0.024 0.000 2.499 15 E HA 0.426 4.777 4.350 0.002 0.000 0.199 15 E C 0.383 176.971 176.600 -0.020 0.000 1.016 15 E CA 0.152 56.541 56.400 -0.017 0.000 0.933 15 E CB 0.081 29.775 29.700 -0.010 0.000 1.050 15 E HN 0.636 nan 8.360 nan 0.000 0.462 16 A N 2.410 125.209 122.820 -0.035 0.000 2.511 16 A HA -0.282 4.039 4.320 0.002 0.000 0.297 16 A C 0.321 177.878 177.584 -0.045 0.000 1.476 16 A CA 1.647 53.655 52.037 -0.047 0.000 0.757 16 A CB -1.685 17.296 19.000 -0.032 0.000 1.072 16 A HN 0.496 nan 8.150 nan 0.000 0.413 17 R N -2.286 118.182 120.500 -0.054 0.000 2.817 17 R HA 0.787 5.128 4.340 0.002 0.000 0.268 17 R C -0.582 175.686 176.300 -0.054 0.000 1.027 17 R CA -1.073 55.020 56.100 -0.012 0.000 0.928 17 R CB 0.852 31.173 30.300 0.035 0.000 1.228 17 R HN 0.189 nan 8.270 nan 0.000 0.469 18 Y N 0.503 120.799 120.300 -0.006 0.000 2.300 18 Y HA 0.235 4.786 4.550 0.002 0.000 0.328 18 Y C 0.609 176.505 175.900 -0.007 0.000 1.270 18 Y CA -0.386 57.711 58.100 -0.006 0.000 1.352 18 Y CB 0.652 39.110 38.460 -0.004 0.000 1.286 18 Y HN 0.333 nan 8.280 nan 0.000 0.536 19 L N 1.658 122.975 121.223 0.156 0.000 2.516 19 L HA -0.019 4.323 4.340 0.002 0.000 0.288 19 L C 0.571 177.490 176.870 0.082 0.000 1.246 19 L CA 0.436 55.326 54.840 0.084 0.000 0.844 19 L CB 0.099 42.196 42.059 0.063 0.000 1.106 19 L HN 0.752 nan 8.230 nan 0.000 0.509 20 S N 1.891 117.620 115.700 0.048 0.000 2.652 20 S HA 0.444 4.916 4.470 0.002 0.000 0.270 20 S C -1.911 172.706 174.600 0.029 0.000 1.243 20 S CA -1.106 57.116 58.200 0.037 0.000 0.999 20 S CB 1.041 64.256 63.200 0.024 0.000 0.973 20 S HN 0.480 nan 8.310 nan 0.000 0.544 21 P HA 0.021 nan 4.420 nan 0.000 0.215 21 P C 1.730 179.041 177.300 0.018 0.000 1.153 21 P CA 1.616 64.726 63.100 0.017 0.000 0.853 21 P CB -0.468 31.238 31.700 0.011 0.000 0.788 22 G N 0.153 108.962 108.800 0.015 0.000 2.446 22 G HA2 -0.274 3.688 3.960 0.002 0.000 0.217 22 G HA3 -0.274 3.688 3.960 0.002 0.000 0.217 22 G C 1.436 176.345 174.900 0.015 0.000 1.168 22 G CA 0.776 45.884 45.100 0.014 0.000 0.771 22 G HN 0.289 nan 8.290 nan 0.000 0.551 23 E N 0.016 120.224 120.200 0.014 0.000 2.110 23 E HA -0.024 4.327 4.350 0.002 0.000 0.193 23 E C 2.582 179.192 176.600 0.017 0.000 0.988 23 E CA 0.460 56.866 56.400 0.010 0.000 0.804 23 E CB -0.179 29.526 29.700 0.008 0.000 0.745 23 E HN 0.393 nan 8.360 nan 0.000 0.458 24 L N 1.064 122.302 121.223 0.026 0.000 2.083 24 L HA -0.188 4.154 4.340 0.002 0.000 0.209 24 L C 2.387 179.280 176.870 0.038 0.000 1.083 24 L CA 0.957 55.817 54.840 0.033 0.000 0.752 24 L CB -0.322 41.756 42.059 0.032 0.000 0.899 24 L HN 0.161 nan 8.230 nan 0.000 0.433 25 D N 0.065 120.484 120.400 0.032 0.000 2.117 25 D HA -0.171 4.470 4.640 0.002 0.000 0.197 25 D C 2.312 178.641 176.300 0.049 0.000 0.987 25 D CA 1.018 55.039 54.000 0.036 0.000 0.829 25 D CB 0.167 40.983 40.800 0.027 0.000 0.961 25 D HN 0.232 nan 8.370 nan 0.000 0.460 26 R N 0.211 120.737 120.500 0.042 0.000 2.083 26 R HA -0.116 4.226 4.340 0.002 0.000 0.237 26 R C 2.625 178.983 176.300 0.097 0.000 1.137 26 R CA 0.844 56.975 56.100 0.052 0.000 0.951 26 R CB -0.326 29.985 30.300 0.018 0.000 0.851 26 R HN 0.311 nan 8.270 nan 0.000 0.434 27 I N 0.720 121.339 120.570 0.083 0.000 2.286 27 I HA -0.287 3.885 4.170 0.002 0.000 0.248 27 I C 2.469 178.707 176.117 0.202 0.000 1.115 27 I CA 1.257 62.647 61.300 0.150 0.000 1.392 27 I CB -0.269 37.785 38.000 0.090 0.000 1.065 27 I HN 0.171 nan 8.210 nan 0.000 0.418 28 K N 0.817 121.287 120.400 0.118 0.000 2.001 28 K HA -0.198 4.123 4.320 0.002 0.000 0.214 28 K C 2.320 178.970 176.600 0.084 0.000 1.050 28 K CA 2.304 58.642 56.287 0.085 0.000 0.934 28 K CB -0.096 32.438 32.500 0.056 0.000 0.718 28 K HN 0.253 nan 8.250 nan 0.000 0.443 29 S N 0.899 116.655 115.700 0.094 0.000 2.359 29 S HA -0.192 4.280 4.470 0.002 0.000 0.224 29 S C 1.686 176.343 174.600 0.096 0.000 1.035 29 S CA 1.431 59.679 58.200 0.080 0.000 1.018 29 S CB -0.620 62.631 63.200 0.085 0.000 0.876 29 S HN 0.362 nan 8.310 nan 0.000 0.448 30 F N 3.725 123.683 119.950 0.015 0.000 2.087 30 F HA -0.252 4.277 4.527 0.004 0.000 0.299 30 F C 2.274 178.083 175.800 0.015 0.000 1.100 30 F CA 1.785 59.795 58.000 0.017 0.000 1.226 30 F CB -0.729 38.280 39.000 0.015 0.000 0.983 30 F HN 0.117 nan 8.300 nan 0.000 0.479 31 V N -1.573 118.243 119.914 -0.163 0.000 2.548 31 V HA -0.137 3.984 4.120 0.002 0.000 0.249 31 V C 2.285 178.268 176.094 -0.184 0.000 1.055 31 V CA 1.967 64.107 62.300 -0.266 0.000 1.065 31 V CB -1.877 29.913 31.823 -0.056 0.000 0.681 31 V HN 0.558 nan 8.190 nan 0.000 0.462 32 T N -0.007 114.491 114.554 -0.093 0.000 2.951 32 T HA -0.102 4.249 4.350 0.002 0.000 0.268 32 T C 1.809 176.461 174.700 -0.080 0.000 1.073 32 T CA 1.567 63.627 62.100 -0.066 0.000 1.134 32 T CB -0.707 68.146 68.868 -0.026 0.000 0.884 32 T HN 0.788 nan 8.240 nan 0.000 0.479 33 S N 0.544 116.184 115.700 -0.101 0.000 2.593 33 S HA 0.330 4.802 4.470 0.002 0.000 0.217 33 S C 2.194 176.711 174.600 -0.139 0.000 0.966 33 S CA 0.175 58.325 58.200 -0.083 0.000 0.914 33 S CB -0.635 62.545 63.200 -0.034 0.000 0.776 33 S HN 0.593 nan 8.310 nan 0.000 0.523 34 G N 2.284 110.944 108.800 -0.235 0.000 2.476 34 G HA2 -0.301 3.660 3.960 0.002 0.000 0.218 34 G HA3 -0.301 3.660 3.960 0.002 0.000 0.218 34 G C 1.319 176.135 174.900 -0.141 0.000 1.164 34 G CA 1.193 46.134 45.100 -0.265 0.000 0.768 34 G HN 0.588 nan 8.290 nan 0.000 0.560 35 E N 0.215 120.355 120.200 -0.101 0.000 2.110 35 E HA -0.113 4.239 4.350 0.002 0.000 0.193 35 E C 2.429 179.002 176.600 -0.045 0.000 0.988 35 E CA 1.179 57.541 56.400 -0.062 0.000 0.804 35 E CB -0.252 29.420 29.700 -0.047 0.000 0.745 35 E HN 0.468 nan 8.360 nan 0.000 0.458 36 R N 0.046 120.521 120.500 -0.041 0.000 2.073 36 R HA -0.116 4.225 4.340 0.002 0.000 0.234 36 R C 2.328 178.617 176.300 -0.019 0.000 1.134 36 R CA 1.691 57.778 56.100 -0.021 0.000 0.952 36 R CB -0.096 30.197 30.300 -0.011 0.000 0.850 36 R HN 0.116 nan 8.270 nan 0.000 0.433 37 R N -0.218 120.263 120.500 -0.031 0.000 2.081 37 R HA -0.076 4.265 4.340 0.002 0.000 0.235 37 R C 2.334 178.612 176.300 -0.037 0.000 1.131 37 R CA 1.464 57.546 56.100 -0.030 0.000 0.960 37 R CB -0.371 29.909 30.300 -0.033 0.000 0.856 37 R HN 0.117 nan 8.270 nan 0.000 0.436 38 V N 1.235 121.123 119.914 -0.042 0.000 2.343 38 V HA -0.261 3.860 4.120 0.002 0.000 0.247 38 V C 2.575 178.658 176.094 -0.019 0.000 1.051 38 V CA 1.651 63.933 62.300 -0.031 0.000 1.036 38 V CB -0.580 31.222 31.823 -0.035 0.000 0.654 38 V HN 0.317 nan 8.190 nan 0.000 0.451 39 R N -0.177 120.313 120.500 -0.017 0.000 2.073 39 R HA -0.139 4.202 4.340 0.002 0.000 0.234 39 R C 2.295 178.593 176.300 -0.003 0.000 1.134 39 R CA 1.934 58.029 56.100 -0.008 0.000 0.952 39 R CB -0.400 29.896 30.300 -0.007 0.000 0.850 39 R HN 0.463 nan 8.270 nan 0.000 0.433 40 I N 0.641 121.209 120.570 -0.003 0.000 2.163 40 I HA -0.304 3.868 4.170 0.002 0.000 0.243 40 I C 2.581 178.697 176.117 -0.002 0.000 1.085 40 I CA 1.508 62.810 61.300 0.004 0.000 1.347 40 I CB -0.454 37.548 38.000 0.005 0.000 1.044 40 I HN 0.254 nan 8.210 nan 0.000 0.408 41 A N 0.180 122.988 122.820 -0.019 0.000 1.933 41 A HA -0.235 4.087 4.320 0.002 0.000 0.218 41 A C 2.211 179.794 177.584 -0.002 0.000 1.175 41 A CA 1.732 53.757 52.037 -0.021 0.000 0.628 41 A CB -0.564 18.422 19.000 -0.023 0.000 0.814 41 A HN 0.463 nan 8.150 nan 0.000 0.444 42 E N -0.986 119.215 120.200 0.002 0.000 2.072 42 E HA -0.118 4.233 4.350 0.002 0.000 0.191 42 E C 2.047 178.653 176.600 0.010 0.000 0.985 42 E CA 1.506 57.910 56.400 0.007 0.000 0.801 42 E CB -0.257 29.446 29.700 0.005 0.000 0.750 42 E HN 0.590 nan 8.360 nan 0.000 0.452 43 T N 1.049 115.609 114.554 0.011 0.000 2.788 43 T HA -0.148 4.203 4.350 0.002 0.000 0.268 43 T C 1.840 176.553 174.700 0.021 0.000 1.044 43 T CA 1.141 63.250 62.100 0.015 0.000 1.139 43 T CB -0.071 68.807 68.868 0.017 0.000 0.867 43 T HN 0.145 nan 8.240 nan 0.000 0.454 44 M N 0.533 120.149 119.600 0.026 0.000 2.236 44 M HA -0.044 4.437 4.480 0.002 0.000 0.266 44 M C 2.573 178.889 176.300 0.027 0.000 1.070 44 M CA 1.138 56.462 55.300 0.039 0.000 1.137 44 M CB -0.622 32.011 32.600 0.055 0.000 1.378 44 M HN 0.168 nan 8.290 nan 0.000 0.426 45 T N 0.521 115.084 114.554 0.015 0.000 2.708 45 T HA -0.092 4.259 4.350 0.002 0.000 0.266 45 T C 1.855 176.564 174.700 0.015 0.000 1.037 45 T CA 1.671 63.778 62.100 0.012 0.000 1.146 45 T CB -0.741 68.135 68.868 0.013 0.000 0.865 45 T HN 0.620 nan 8.240 nan 0.000 0.435 46 G N 1.005 109.814 108.800 0.015 0.000 2.442 46 G HA2 -0.039 3.922 3.960 0.002 0.000 0.219 46 G HA3 -0.039 3.922 3.960 0.002 0.000 0.219 46 G C 1.433 176.341 174.900 0.014 0.000 1.141 46 G CA 0.782 45.891 45.100 0.013 0.000 0.763 46 G HN 0.610 nan 8.290 nan 0.000 0.554 47 A N 0.278 123.108 122.820 0.016 0.000 2.337 47 A HA 0.353 4.675 4.320 0.002 0.000 0.227 47 A C 2.020 179.615 177.584 0.019 0.000 1.259 47 A CA 0.827 52.873 52.037 0.015 0.000 0.870 47 A CB -0.348 18.661 19.000 0.015 0.000 0.927 47 A HN 0.411 nan 8.150 nan 0.000 0.497 48 R N 0.865 121.377 120.500 0.020 0.000 2.136 48 R HA -0.281 4.060 4.340 0.002 0.000 0.242 48 R C 1.835 178.147 176.300 0.020 0.000 1.131 48 R CA 2.340 58.454 56.100 0.023 0.000 0.937 48 R CB -0.557 29.755 30.300 0.019 0.000 0.863 48 R HN 0.601 nan 8.270 nan 0.000 0.435 49 E N 0.068 120.277 120.200 0.015 0.000 2.058 49 E HA -0.278 4.073 4.350 0.002 0.000 0.194 49 E C 2.318 178.924 176.600 0.009 0.000 0.997 49 E CA 1.673 58.081 56.400 0.012 0.000 0.801 49 E CB -0.137 29.570 29.700 0.011 0.000 0.746 49 E HN 0.440 nan 8.360 nan 0.000 0.450 50 R N 0.404 120.908 120.500 0.008 0.000 2.075 50 R HA -0.112 4.230 4.340 0.002 0.000 0.232 50 R C 2.412 178.712 176.300 -0.001 0.000 1.126 50 R CA 1.461 57.563 56.100 0.003 0.000 0.963 50 R CB -0.265 30.036 30.300 0.002 0.000 0.858 50 R HN 0.243 nan 8.270 nan 0.000 0.435 51 I N 0.869 121.442 120.570 0.005 0.000 2.226 51 I HA -0.284 3.887 4.170 0.002 0.000 0.245 51 I C 2.006 178.123 176.117 -0.001 0.000 1.100 51 I CA 0.913 62.215 61.300 0.004 0.000 1.374 51 I CB -0.227 37.790 38.000 0.029 0.000 1.057 51 I HN 0.223 nan 8.210 nan 0.000 0.413 52 I N 0.815 121.389 120.570 0.007 0.000 2.315 52 I HA -0.246 3.925 4.170 0.002 0.000 0.248 52 I C 2.488 178.593 176.117 -0.021 0.000 1.117 52 I CA 1.447 62.746 61.300 -0.002 0.000 1.404 52 I CB -1.195 36.811 38.000 0.009 0.000 1.071 52 I HN 0.273 nan 8.210 nan 0.000 0.419 53 K N 0.847 121.241 120.400 -0.009 0.000 1.991 53 K HA -0.248 4.073 4.320 0.002 0.000 0.212 53 K C 2.243 178.827 176.600 -0.027 0.000 1.049 53 K CA 1.717 58.000 56.287 -0.006 0.000 0.932 53 K CB -0.127 32.376 32.500 0.006 0.000 0.717 53 K HN 0.240 nan 8.250 nan 0.000 0.441 54 Q N -0.398 119.384 119.800 -0.030 0.000 2.084 54 Q HA -0.155 4.187 4.340 0.002 0.000 0.202 54 Q C 1.910 177.865 176.000 -0.076 0.000 0.978 54 Q CA 1.501 57.279 55.803 -0.043 0.000 0.844 54 Q CB -0.119 28.598 28.738 -0.036 0.000 0.898 54 Q HN 0.450 nan 8.270 nan 0.000 0.426 55 A N 0.239 123.008 122.820 -0.085 0.000 1.898 55 A HA -0.100 4.222 4.320 0.002 0.000 0.216 55 A C 2.216 179.675 177.584 -0.208 0.000 1.181 55 A CA 1.568 53.535 52.037 -0.118 0.000 0.620 55 A CB -1.205 17.745 19.000 -0.083 0.000 0.819 55 A HN 0.578 nan 8.150 nan 0.000 0.442 56 G N -0.045 108.615 108.800 -0.233 0.000 2.459 56 G HA2 -0.271 3.691 3.960 0.002 0.000 0.217 56 G HA3 -0.271 3.691 3.960 0.002 0.000 0.217 56 G C 1.150 175.733 174.900 -0.529 0.000 1.183 56 G CA 1.309 46.125 45.100 -0.475 0.000 0.776 56 G HN 0.446 nan 8.290 nan 0.000 0.552 57 D N 0.463 120.751 120.400 -0.187 0.000 2.092 57 D HA -0.097 4.545 4.640 0.002 0.000 0.193 57 D C 2.744 178.995 176.300 -0.083 0.000 0.994 57 D CA 1.035 55.002 54.000 -0.055 0.000 0.828 57 D CB -0.375 40.424 40.800 -0.002 0.000 0.963 57 D HN 0.415 nan 8.370 nan 0.000 0.450 58 Q N -0.373 119.362 119.800 -0.109 0.000 2.181 58 Q HA -0.137 4.204 4.340 0.002 0.000 0.205 58 Q C 2.190 178.123 176.000 -0.111 0.000 0.980 58 Q CA 0.573 56.324 55.803 -0.087 0.000 0.862 58 Q CB -0.117 28.570 28.738 -0.086 0.000 0.905 58 Q HN 0.240 nan 8.270 nan 0.000 0.429 59 L N -0.169 120.917 121.223 -0.229 0.000 1.988 59 L HA -0.130 4.212 4.340 0.002 0.000 0.207 59 L C 1.822 178.637 176.870 -0.091 0.000 1.071 59 L CA 1.710 56.409 54.840 -0.236 0.000 0.744 59 L CB -0.520 41.278 42.059 -0.436 0.000 0.893 59 L HN 0.041 nan 8.230 nan 0.000 0.433 60 F N 0.409 120.356 119.950 -0.004 0.000 2.333 60 F HA 0.011 4.540 4.527 0.003 0.000 0.300 60 F C 2.428 178.227 175.800 -0.001 0.000 1.083 60 F CA 0.723 58.723 58.000 -0.000 0.000 1.395 60 F CB -1.809 37.194 39.000 0.006 0.000 1.056 60 F HN 0.218 nan 8.300 nan 0.000 0.529 61 G N -0.597 108.281 108.800 0.131 0.000 2.408 61 G HA2 -0.198 3.763 3.960 0.002 0.000 0.215 61 G HA3 -0.198 3.763 3.960 0.002 0.000 0.215 61 G C 1.794 176.724 174.900 0.049 0.000 1.156 61 G CA 0.354 45.499 45.100 0.075 0.000 0.793 61 G HN 0.254 nan 8.290 nan 0.000 0.535 62 K N -0.630 119.788 120.400 0.031 0.000 2.243 62 K HA 0.138 4.459 4.320 0.002 0.000 0.201 62 K C 0.607 177.225 176.600 0.030 0.000 1.051 62 K CA 0.380 56.677 56.287 0.016 0.000 0.970 62 K CB 0.271 32.767 32.500 -0.007 0.000 0.755 62 K HN -0.053 nan 8.250 nan 0.000 0.465 63 R N 0.067 120.604 120.500 0.061 0.000 2.585 63 R HA 0.177 4.519 4.340 0.002 0.000 0.278 63 R C -2.554 173.814 176.300 0.113 0.000 1.663 63 R CA -1.611 54.532 56.100 0.071 0.000 1.592 63 R CB 1.013 31.352 30.300 0.065 0.000 1.200 63 R HN 0.032 nan 8.270 nan 0.000 0.611 64 P HA -0.159 nan 4.420 nan 0.000 0.218 64 P C 0.989 178.305 177.300 0.027 0.000 1.149 64 P CA 1.025 64.162 63.100 0.062 0.000 0.817 64 P CB 0.277 31.998 31.700 0.035 0.000 0.785 65 D N 0.463 120.875 120.400 0.020 0.000 2.133 65 D HA -0.181 4.461 4.640 0.002 0.000 0.192 65 D C 1.802 178.102 176.300 0.000 0.000 1.001 65 D CA 2.067 56.065 54.000 -0.002 0.000 0.844 65 D CB -1.346 39.453 40.800 -0.001 0.000 0.944 65 D HN 0.205 nan 8.370 nan 0.000 0.447 66 V N 0.171 120.104 119.914 0.031 0.000 2.594 66 V HA -0.173 3.949 4.120 0.002 0.000 0.253 66 V C 2.597 178.692 176.094 0.001 0.000 1.069 66 V CA 1.910 64.232 62.300 0.037 0.000 1.082 66 V CB -1.057 30.822 31.823 0.094 0.000 0.680 66 V HN 0.287 nan 8.190 nan 0.000 0.469 67 V N -2.266 117.617 119.914 -0.052 0.000 3.590 67 V HA 0.283 4.405 4.120 0.002 0.000 0.265 67 V C 1.337 177.457 176.094 0.043 0.000 1.239 67 V CA 0.450 62.678 62.300 -0.121 0.000 1.117 67 V CB -0.643 30.939 31.823 -0.401 0.000 0.818 67 V HN 0.410 nan 8.190 nan 0.000 0.451 68 S N 1.212 116.900 115.700 -0.020 0.000 2.640 68 S HA 0.412 4.883 4.470 0.002 0.000 0.262 68 S C -2.340 172.036 174.600 -0.373 0.000 1.232 68 S CA -0.459 57.674 58.200 -0.112 0.000 0.988 68 S CB 0.577 63.715 63.200 -0.103 0.000 1.034 68 S HN 0.290 nan 8.310 nan 0.000 0.569 69 P HA 0.252 nan 4.420 nan 0.000 0.271 69 P C 0.658 177.730 177.300 -0.379 0.000 1.216 69 P CA 0.738 63.308 63.100 -0.884 0.000 0.771 69 P CB 0.348 31.665 31.700 -0.638 0.000 0.864 70 G N 1.722 110.365 108.800 -0.262 0.000 2.199 70 G HA2 -0.172 3.789 3.960 0.002 0.000 0.254 70 G HA3 -0.172 3.789 3.960 0.002 0.000 0.254 70 G C 0.615 175.489 174.900 -0.043 0.000 0.982 70 G CA -0.122 44.917 45.100 -0.101 0.000 0.632 70 G HN 0.886 nan 8.290 nan 0.000 0.529 71 G N -0.309 108.467 108.800 -0.040 0.000 2.476 71 G HA2 0.479 4.441 3.960 0.002 0.000 0.269 71 G HA3 0.479 4.441 3.960 0.002 0.000 0.269 71 G C 0.314 175.247 174.900 0.054 0.000 1.195 71 G CA 0.337 45.442 45.100 0.008 0.000 0.843 71 G HN 0.509 nan 8.290 nan 0.000 0.545 76 Y N 2.035 122.282 120.300 -0.088 0.000 2.632 76 Y HA 0.366 4.918 4.550 0.002 0.000 0.329 76 Y C 0.685 176.536 175.900 -0.081 0.000 1.174 76 Y CA 1.523 59.565 58.100 -0.097 0.000 1.469 76 Y CB 0.010 38.431 38.460 -0.065 0.000 1.242 76 Y HN 1.539 nan 8.280 nan 0.000 0.540 77 G N 3.826 112.273 108.800 -0.588 0.000 2.885 77 G HA2 0.256 4.217 3.960 0.002 0.000 0.685 77 G HA3 0.256 4.217 3.960 0.002 0.000 0.685 77 G C 0.387 175.122 174.900 -0.274 0.000 1.216 77 G CA -0.362 44.417 45.100 -0.536 0.000 0.790 77 G HN 1.330 nan 8.290 nan 0.000 0.631 78 A N 1.423 124.111 122.820 -0.221 0.000 1.915 78 A HA -0.152 4.170 4.320 0.002 0.000 0.220 78 A C 2.005 179.529 177.584 -0.099 0.000 1.198 78 A CA 2.960 54.916 52.037 -0.134 0.000 0.647 78 A CB -0.604 18.335 19.000 -0.102 0.000 0.825 78 A HN 0.909 nan 8.150 nan 0.000 0.456 79 D N -1.055 119.285 120.400 -0.100 0.000 2.117 79 D HA -0.103 4.538 4.640 0.002 0.000 0.198 79 D C 2.073 178.343 176.300 -0.050 0.000 0.982 79 D CA 1.418 55.380 54.000 -0.064 0.000 0.828 79 D CB -0.136 40.630 40.800 -0.058 0.000 0.967 79 D HN 0.309 nan 8.370 nan 0.000 0.464 80 M N 0.163 119.724 119.600 -0.066 0.000 2.254 80 M HA -0.033 4.448 4.480 0.002 0.000 0.265 80 M C 2.042 178.331 176.300 -0.018 0.000 1.066 80 M CA 1.117 56.399 55.300 -0.030 0.000 1.123 80 M CB -0.970 31.614 32.600 -0.027 0.000 1.388 80 M HN -0.018 nan 8.290 nan 0.000 0.425 81 T N 1.501 116.017 114.554 -0.064 0.000 2.746 81 T HA -0.045 4.307 4.350 0.002 0.000 0.267 81 T C 1.979 176.713 174.700 0.058 0.000 1.039 81 T CA 1.617 63.688 62.100 -0.048 0.000 1.142 81 T CB -0.246 68.516 68.868 -0.177 0.000 0.866 81 T HN 0.469 nan 8.240 nan 0.000 0.444 82 A N 1.412 124.240 122.820 0.013 0.000 1.865 82 A HA -0.161 4.161 4.320 0.002 0.000 0.217 82 A C 2.560 180.153 177.584 0.014 0.000 1.191 82 A CA 2.274 54.323 52.037 0.019 0.000 0.623 82 A CB -1.385 17.610 19.000 -0.007 0.000 0.826 82 A HN 0.472 nan 8.150 nan 0.000 0.444 83 T N -0.922 113.635 114.554 0.004 0.000 2.759 83 T HA -0.221 4.130 4.350 0.002 0.000 0.269 83 T C 1.953 176.666 174.700 0.020 0.000 1.042 83 T CA 1.463 63.560 62.100 -0.006 0.000 1.140 83 T CB -0.899 67.975 68.868 0.009 0.000 0.864 83 T HN 0.677 nan 8.240 nan 0.000 0.455 84 C N 1.114 120.459 119.300 0.075 0.000 2.429 84 C HA 0.056 4.517 4.460 0.002 0.000 0.277 84 C C 2.568 177.618 174.990 0.100 0.000 1.262 84 C CA 0.327 59.418 59.018 0.122 0.000 1.733 84 C CB -1.505 26.363 27.740 0.214 0.000 2.010 84 C HN 0.545 nan 8.230 nan 0.000 0.483 85 L N 0.562 121.845 121.223 0.100 0.000 2.141 85 L HA -0.058 4.283 4.340 0.002 0.000 0.209 85 L C 3.062 179.924 176.870 -0.014 0.000 1.094 85 L CA 1.169 56.041 54.840 0.053 0.000 0.763 85 L CB -0.966 41.137 42.059 0.073 0.000 0.908 85 L HN 0.380 nan 8.230 nan 0.000 0.437 86 R N 0.970 121.430 120.500 -0.066 0.000 2.083 86 R HA -0.198 4.144 4.340 0.002 0.000 0.237 86 R C 1.617 177.717 176.300 -0.334 0.000 1.137 86 R CA 2.070 58.044 56.100 -0.210 0.000 0.951 86 R CB -0.446 29.710 30.300 -0.241 0.000 0.851 86 R HN 0.324 nan 8.270 nan 0.000 0.434 87 D N 0.624 120.914 120.400 -0.182 0.000 2.144 87 D HA -0.133 4.509 4.640 0.002 0.000 0.199 87 D C 2.054 178.438 176.300 0.140 0.000 0.984 87 D CA 0.956 54.937 54.000 -0.032 0.000 0.834 87 D CB -0.228 40.698 40.800 0.211 0.000 0.955 87 D HN 0.235 nan 8.370 nan 0.000 0.465 88 L N 0.287 121.587 121.223 0.128 0.000 2.046 88 L HA -0.184 4.157 4.340 0.002 0.000 0.208 88 L C 2.111 179.070 176.870 0.148 0.000 1.077 88 L CA 1.207 56.152 54.840 0.175 0.000 0.747 88 L CB -0.346 41.760 42.059 0.078 0.000 0.896 88 L HN -0.011 nan 8.230 nan 0.000 0.432 89 D N -0.925 119.508 120.400 0.055 0.000 2.117 89 D HA -0.241 4.401 4.640 0.002 0.000 0.197 89 D C 2.116 178.477 176.300 0.103 0.000 0.987 89 D CA 1.261 55.291 54.000 0.049 0.000 0.829 89 D CB 0.028 40.825 40.800 -0.004 0.000 0.961 89 D HN 0.138 nan 8.370 nan 0.000 0.460 90 Y N -0.275 119.985 120.300 -0.065 0.000 2.114 90 Y HA -0.232 4.319 4.550 0.002 0.000 0.282 90 Y C 2.228 177.979 175.900 -0.248 0.000 1.165 90 Y CA 0.982 58.968 58.100 -0.190 0.000 1.148 90 Y CB -1.208 37.078 38.460 -0.291 0.000 0.972 90 Y HN 0.193 nan 8.280 nan 0.000 0.504 91 Y N -1.062 119.333 120.300 0.157 0.000 2.242 91 Y HA -0.187 4.364 4.550 0.002 0.000 0.291 91 Y C 2.639 178.522 175.900 -0.029 0.000 1.137 91 Y CA 0.738 58.873 58.100 0.058 0.000 1.181 91 Y CB -0.811 37.703 38.460 0.089 0.000 0.989 91 Y HN 0.065 nan 8.280 nan 0.000 0.527 92 L N -0.115 121.190 121.223 0.137 0.000 2.017 92 L HA -0.280 4.062 4.340 0.002 0.000 0.208 92 L C 2.673 179.491 176.870 -0.088 0.000 1.073 92 L CA 1.616 56.488 54.840 0.053 0.000 0.745 92 L CB -0.317 41.792 42.059 0.084 0.000 0.894 92 L HN 0.195 nan 8.230 nan 0.000 0.432 93 R N -0.370 120.049 120.500 -0.136 0.000 2.094 93 R HA -0.246 4.095 4.340 0.002 0.000 0.239 93 R C 2.272 178.157 176.300 -0.690 0.000 1.137 93 R CA 1.805 57.685 56.100 -0.366 0.000 0.943 93 R CB -0.322 29.791 30.300 -0.312 0.000 0.850 93 R HN 0.221 nan 8.270 nan 0.000 0.433 94 L N 0.906 121.844 121.223 -0.476 0.000 2.043 94 L HA -0.178 4.163 4.340 0.002 0.000 0.212 94 L C 2.255 179.014 176.870 -0.184 0.000 1.075 94 L CA 1.633 56.277 54.840 -0.327 0.000 0.752 94 L CB -0.528 41.509 42.059 -0.036 0.000 0.891 94 L HN 0.320 nan 8.230 nan 0.000 0.432 95 I N -0.924 119.542 120.570 -0.175 0.000 2.286 95 I HA -0.331 3.841 4.170 0.002 0.000 0.248 95 I C 2.408 178.374 176.117 -0.252 0.000 1.115 95 I CA 1.743 62.909 61.300 -0.225 0.000 1.392 95 I CB -0.552 37.193 38.000 -0.425 0.000 1.065 95 I HN 0.459 nan 8.210 nan 0.000 0.418 96 T N -1.719 112.701 114.554 -0.224 0.000 2.867 96 T HA -0.184 4.168 4.350 0.002 0.000 0.268 96 T C 1.885 176.572 174.700 -0.022 0.000 1.057 96 T CA 0.935 62.947 62.100 -0.146 0.000 1.136 96 T CB -0.514 68.292 68.868 -0.104 0.000 0.874 96 T HN 0.162 nan 8.240 nan 0.000 0.466 97 Y N 2.381 122.632 120.300 -0.082 0.000 2.145 97 Y HA 0.148 4.699 4.550 0.002 0.000 0.286 97 Y C 3.034 178.893 175.900 -0.068 0.000 1.145 97 Y CA 0.344 58.411 58.100 -0.056 0.000 1.148 97 Y CB -1.459 36.981 38.460 -0.033 0.000 0.981 97 Y HN 0.365 nan 8.280 nan 0.000 0.507 98 G N 0.180 109.027 108.800 0.078 0.000 2.446 98 G HA2 -0.252 3.709 3.960 0.002 0.000 0.217 98 G HA3 -0.252 3.709 3.960 0.002 0.000 0.217 98 G C 1.858 176.660 174.900 -0.163 0.000 1.168 98 G CA 1.322 46.441 45.100 0.032 0.000 0.771 98 G HN 0.400 nan 8.290 nan 0.000 0.551 99 I N 1.046 121.307 120.570 -0.515 0.000 2.163 99 I HA -0.208 3.963 4.170 0.002 0.000 0.243 99 I C 3.004 179.030 176.117 -0.151 0.000 1.085 99 I CA 1.465 62.414 61.300 -0.585 0.000 1.347 99 I CB -0.401 37.301 38.000 -0.496 0.000 1.044 99 I HN 0.208 nan 8.210 nan 0.000 0.408 100 V N -0.559 119.321 119.914 -0.057 0.000 2.427 100 V HA -0.146 3.976 4.120 0.002 0.000 0.248 100 V C 2.475 178.635 176.094 0.109 0.000 1.051 100 V CA 1.641 63.950 62.300 0.015 0.000 1.048 100 V CB -1.233 30.606 31.823 0.026 0.000 0.666 100 V HN 0.331 nan 8.190 nan 0.000 0.456 101 A N 0.196 123.098 122.820 0.135 0.000 2.066 101 A HA 0.337 4.658 4.320 0.002 0.000 0.218 101 A C 2.323 180.102 177.584 0.324 0.000 1.157 101 A CA 1.622 53.784 52.037 0.209 0.000 0.670 101 A CB -0.955 18.114 19.000 0.115 0.000 0.804 101 A HN 1.822 nan 8.150 nan 0.000 0.453 102 G N -0.653 108.333 108.800 0.311 0.000 2.176 102 G HA2 -0.223 3.739 3.960 0.002 0.000 0.253 102 G HA3 -0.223 3.739 3.960 0.002 0.000 0.253 102 G C -0.187 174.895 174.900 0.303 0.000 0.979 102 G CA 1.033 46.359 45.100 0.377 0.000 0.641 102 G HN 1.185 nan 8.290 nan 0.000 0.530 103 D N -2.414 118.146 120.400 0.267 0.000 2.677 103 D HA 0.515 5.156 4.640 0.002 0.000 0.298 103 D C 1.046 177.431 176.300 0.142 0.000 1.250 103 D CA 0.177 54.255 54.000 0.130 0.000 0.888 103 D CB 0.655 41.440 40.800 -0.025 0.000 1.397 103 D HN 0.834 nan 8.370 nan 0.000 0.461 104 V N -2.918 116.933 119.914 -0.104 0.000 3.306 104 V HA 0.002 4.124 4.120 0.002 0.000 0.264 104 V C 1.597 177.598 176.094 -0.156 0.000 1.149 104 V CA 1.566 63.733 62.300 -0.221 0.000 1.143 104 V CB -1.210 30.071 31.823 -0.904 0.000 0.767 104 V HN 0.666 nan 8.190 nan 0.000 0.476 105 T N 1.752 116.242 114.554 -0.106 0.000 2.680 105 T HA -0.154 4.197 4.350 0.002 0.000 0.268 105 T C 0.007 174.715 174.700 0.014 0.000 1.033 105 T CA 2.717 64.788 62.100 -0.049 0.000 1.152 105 T CB -1.435 67.406 68.868 -0.045 0.000 0.859 105 T HN 0.530 nan 8.240 nan 0.000 0.452 106 P HA 0.074 nan 4.420 nan 0.000 0.217 106 P C 1.476 178.858 177.300 0.135 0.000 1.150 106 P CA 0.777 63.931 63.100 0.090 0.000 0.832 106 P CB -0.188 31.593 31.700 0.134 0.000 0.787 107 I N -0.324 120.335 120.570 0.148 0.000 2.163 107 I HA -0.228 3.943 4.170 0.002 0.000 0.240 107 I C 2.574 178.836 176.117 0.241 0.000 1.081 107 I CA 1.525 62.953 61.300 0.213 0.000 1.353 107 I CB -0.741 37.422 38.000 0.272 0.000 1.054 107 I HN 0.020 nan 8.210 nan 0.000 0.407 108 E N 1.565 121.897 120.200 0.220 0.000 2.038 108 E HA -0.274 4.077 4.350 0.002 0.000 0.195 108 E C 2.015 178.697 176.600 0.137 0.000 1.000 108 E CA 1.730 58.264 56.400 0.223 0.000 0.803 108 E CB -0.031 29.762 29.700 0.154 0.000 0.750 108 E HN 0.505 nan 8.360 nan 0.000 0.448 109 E N -0.260 119.991 120.200 0.086 0.000 2.208 109 E HA -0.123 4.229 4.350 0.002 0.000 0.193 109 E C 2.109 178.735 176.600 0.044 0.000 0.988 109 E CA 0.974 57.406 56.400 0.052 0.000 0.828 109 E CB 0.073 29.789 29.700 0.026 0.000 0.763 109 E HN 0.431 nan 8.360 nan 0.000 0.478 110 I N -0.817 119.787 120.570 0.057 0.000 2.867 110 I HA 0.040 4.212 4.170 0.002 0.000 0.265 110 I C 1.983 178.105 176.117 0.009 0.000 1.162 110 I CA 0.733 62.045 61.300 0.021 0.000 1.471 110 I CB 0.508 38.523 38.000 0.025 0.000 1.123 110 I HN 0.033 nan 8.210 nan 0.000 0.440 111 G N -0.595 108.259 108.800 0.090 0.000 3.342 111 G HA2 0.258 4.220 3.960 0.002 0.000 0.252 111 G HA3 0.258 4.220 3.960 0.002 0.000 0.252 111 G C 0.943 176.005 174.900 0.271 0.000 1.011 111 G CA 0.151 45.345 45.100 0.156 0.000 0.869 111 G HN 0.088 nan 8.290 nan 0.000 0.514 112 V N 0.306 120.338 119.914 0.198 0.000 2.806 112 V HA 0.125 4.247 4.120 0.002 0.000 0.239 112 V C 1.360 177.515 176.094 0.102 0.000 1.113 112 V CA 0.245 62.642 62.300 0.161 0.000 1.137 112 V CB 0.600 32.529 31.823 0.178 0.000 0.865 112 V HN 0.024 nan 8.190 nan 0.000 0.482 113 V N 2.411 122.377 119.914 0.087 0.000 2.509 113 V HA 0.368 4.489 4.120 0.002 0.000 0.297 113 V C 1.515 177.631 176.094 0.038 0.000 1.014 113 V CA 1.457 63.791 62.300 0.056 0.000 1.127 113 V CB -0.361 31.489 31.823 0.045 0.000 0.925 113 V HN 0.779 nan 8.190 nan 0.000 0.480 114 G N 3.582 112.401 108.800 0.031 0.000 2.184 114 G HA2 -0.260 3.702 3.960 0.002 0.000 0.264 114 G HA3 -0.260 3.702 3.960 0.002 0.000 0.264 114 G C 0.743 175.648 174.900 0.010 0.000 0.975 114 G CA 0.534 45.643 45.100 0.016 0.000 0.642 114 G HN 0.899 nan 8.290 nan 0.000 0.536 115 V N 0.442 120.376 119.914 0.034 0.000 2.407 115 V HA -0.081 4.041 4.120 0.002 0.000 0.248 115 V C 2.776 178.914 176.094 0.074 0.000 1.055 115 V CA 2.965 65.288 62.300 0.037 0.000 1.049 115 V CB -0.353 31.547 31.823 0.130 0.000 0.662 115 V HN 0.571 nan 8.190 nan 0.000 0.455 116 R N -0.513 120.037 120.500 0.084 0.000 2.092 116 R HA -0.139 4.202 4.340 0.002 0.000 0.231 116 R C 2.187 178.536 176.300 0.082 0.000 1.119 116 R CA 1.765 57.926 56.100 0.101 0.000 0.970 116 R CB -0.203 30.137 30.300 0.066 0.000 0.864 116 R HN 0.521 nan 8.270 nan 0.000 0.440 117 E N 0.466 120.694 120.200 0.045 0.000 2.107 117 E HA -0.156 4.196 4.350 0.002 0.000 0.191 117 E C 1.809 178.423 176.600 0.023 0.000 0.982 117 E CA 1.072 57.492 56.400 0.033 0.000 0.809 117 E CB -0.107 29.604 29.700 0.018 0.000 0.756 117 E HN 0.256 nan 8.360 nan 0.000 0.459 118 M N -0.675 118.914 119.600 -0.018 0.000 2.077 118 M HA -0.190 4.291 4.480 0.002 0.000 0.261 118 M C 1.400 177.682 176.300 -0.030 0.000 1.070 118 M CA 1.576 56.831 55.300 -0.076 0.000 1.125 118 M CB -0.107 32.370 32.600 -0.205 0.000 1.339 118 M HN 0.109 nan 8.290 nan 0.000 0.409 119 Y N 0.776 121.111 120.300 0.059 0.000 2.293 119 Y HA -0.129 4.423 4.550 0.002 0.000 0.291 119 Y C 2.532 178.458 175.900 0.043 0.000 1.137 119 Y CA 1.458 59.592 58.100 0.057 0.000 1.202 119 Y CB -0.729 37.768 38.460 0.063 0.000 0.990 119 Y HN 0.319 nan 8.280 nan 0.000 0.537 120 K N -0.623 119.889 120.400 0.188 0.000 2.097 120 K HA -0.175 4.146 4.320 0.002 0.000 0.206 120 K C 2.506 179.161 176.600 0.091 0.000 1.049 120 K CA 1.376 57.732 56.287 0.115 0.000 0.933 120 K CB -0.215 32.333 32.500 0.081 0.000 0.717 120 K HN 0.174 nan 8.250 nan 0.000 0.442 121 S N 0.484 116.232 115.700 0.081 0.000 2.402 121 S HA -0.011 4.460 4.470 0.002 0.000 0.229 121 S C 1.729 176.372 174.600 0.071 0.000 1.021 121 S CA 0.722 58.957 58.200 0.060 0.000 0.974 121 S CB -0.038 63.186 63.200 0.040 0.000 0.800 121 S HN 0.326 nan 8.310 nan 0.000 0.484 122 L N 0.271 121.557 121.223 0.105 0.000 2.509 122 L HA 0.266 4.607 4.340 0.002 0.000 0.222 122 L C 1.756 178.693 176.870 0.112 0.000 1.123 122 L CA 0.506 55.417 54.840 0.118 0.000 0.856 122 L CB -0.404 41.766 42.059 0.184 0.000 0.985 122 L HN 0.523 nan 8.230 nan 0.000 0.456 123 G N 0.325 109.190 108.800 0.109 0.000 2.143 123 G HA2 -0.252 3.709 3.960 0.002 0.000 0.248 123 G HA3 -0.252 3.709 3.960 0.002 0.000 0.248 123 G C 0.264 175.207 174.900 0.072 0.000 0.991 123 G CA 0.296 45.443 45.100 0.079 0.000 0.689 123 G HN 0.271 nan 8.290 nan 0.000 0.522 124 T N 2.588 117.204 114.554 0.103 0.000 2.794 124 T HA 0.478 4.829 4.350 0.002 0.000 0.296 124 T C -2.162 172.508 174.700 -0.050 0.000 0.949 124 T CA -0.598 61.508 62.100 0.010 0.000 1.101 124 T CB 1.634 70.476 68.868 -0.044 0.000 0.905 124 T HN 0.129 nan 8.240 nan 0.000 0.516 125 P HA 0.249 nan 4.420 nan 0.000 0.275 125 P C 0.786 178.012 177.300 -0.123 0.000 1.276 125 P CA -0.279 62.787 63.100 -0.058 0.000 0.782 125 P CB 0.245 31.923 31.700 -0.037 0.000 0.851 126 I N 2.881 123.394 120.570 -0.094 0.000 2.567 126 I HA -0.243 3.929 4.170 0.002 0.000 0.257 126 I C 1.565 177.623 176.117 -0.098 0.000 1.184 126 I CA 1.393 62.621 61.300 -0.118 0.000 1.451 126 I CB 0.140 38.146 38.000 0.011 0.000 1.089 126 I HN 0.329 nan 8.210 nan 0.000 0.441 127 E N 0.710 120.871 120.200 -0.065 0.000 2.153 127 E HA -0.197 4.154 4.350 0.002 0.000 0.194 127 E C 2.174 178.736 176.600 -0.064 0.000 0.988 127 E CA 1.115 57.482 56.400 -0.054 0.000 0.811 127 E CB -0.176 29.504 29.700 -0.034 0.000 0.746 127 E HN 0.631 nan 8.360 nan 0.000 0.466 128 A N 1.125 123.901 122.820 -0.074 0.000 2.016 128 A HA -0.090 4.231 4.320 0.002 0.000 0.217 128 A C 2.062 179.591 177.584 -0.091 0.000 1.162 128 A CA 0.591 52.590 52.037 -0.063 0.000 0.662 128 A CB -0.165 18.812 19.000 -0.038 0.000 0.812 128 A HN 0.080 nan 8.150 nan 0.000 0.450 129 I N 0.247 120.728 120.570 -0.148 0.000 2.202 129 I HA -0.198 3.973 4.170 0.002 0.000 0.242 129 I C 2.891 178.935 176.117 -0.121 0.000 1.091 129 I CA 1.443 62.644 61.300 -0.165 0.000 1.368 129 I CB -1.780 36.062 38.000 -0.263 0.000 1.058 129 I HN 0.327 nan 8.210 nan 0.000 0.410 130 A N 0.584 123.336 122.820 -0.113 0.000 1.940 130 A HA -0.249 4.072 4.320 0.002 0.000 0.219 130 A C 2.281 179.824 177.584 -0.068 0.000 1.176 130 A CA 1.998 53.979 52.037 -0.093 0.000 0.631 130 A CB -0.589 18.363 19.000 -0.079 0.000 0.814 130 A HN 0.402 nan 8.150 nan 0.000 0.446 131 E N 0.050 120.211 120.200 -0.065 0.000 2.106 131 E HA -0.041 4.310 4.350 0.002 0.000 0.192 131 E C 1.996 178.555 176.600 -0.068 0.000 0.984 131 E CA 1.409 57.774 56.400 -0.058 0.000 0.806 131 E CB -0.811 28.859 29.700 -0.051 0.000 0.750 131 E HN 0.410 nan 8.360 nan 0.000 0.458 132 G N -0.248 108.506 108.800 -0.078 0.000 2.432 132 G HA2 -0.190 3.771 3.960 0.002 0.000 0.219 132 G HA3 -0.190 3.771 3.960 0.002 0.000 0.219 132 G C 1.640 176.518 174.900 -0.037 0.000 1.135 132 G CA 0.969 46.018 45.100 -0.085 0.000 0.767 132 G HN 0.262 nan 8.290 nan 0.000 0.550 133 V N 0.367 120.269 119.914 -0.019 0.000 2.548 133 V HA -0.075 4.046 4.120 0.002 0.000 0.249 133 V C 2.848 178.977 176.094 0.058 0.000 1.055 133 V CA 1.491 63.826 62.300 0.059 0.000 1.065 133 V CB -0.383 31.448 31.823 0.014 0.000 0.681 133 V HN 0.301 nan 8.190 nan 0.000 0.462 134 R N 0.414 120.908 120.500 -0.010 0.000 2.081 134 R HA -0.111 4.230 4.340 0.002 0.000 0.235 134 R C 2.488 178.732 176.300 -0.094 0.000 1.131 134 R CA 1.483 57.555 56.100 -0.046 0.000 0.960 134 R CB -0.614 29.659 30.300 -0.046 0.000 0.856 134 R HN 0.523 nan 8.270 nan 0.000 0.436 135 A N 1.337 124.105 122.820 -0.086 0.000 1.865 135 A HA -0.201 4.121 4.320 0.002 0.000 0.217 135 A C 2.233 179.742 177.584 -0.126 0.000 1.191 135 A CA 1.541 53.516 52.037 -0.104 0.000 0.623 135 A CB -0.518 18.416 19.000 -0.110 0.000 0.826 135 A HN 0.188 nan 8.150 nan 0.000 0.444 136 M N -0.809 118.736 119.600 -0.091 0.000 2.108 136 M HA -0.204 4.277 4.480 0.002 0.000 0.261 136 M C 2.312 178.386 176.300 -0.377 0.000 1.066 136 M CA 2.154 57.403 55.300 -0.085 0.000 1.107 136 M CB -0.405 32.277 32.600 0.136 0.000 1.356 136 M HN 0.558 nan 8.290 nan 0.000 0.406 137 K N -0.083 119.939 120.400 -0.630 0.000 2.074 137 K HA -0.218 4.104 4.320 0.002 0.000 0.209 137 K C 2.155 178.372 176.600 -0.637 0.000 1.048 137 K CA 2.009 57.551 56.287 -1.242 0.000 0.926 137 K CB -0.195 31.895 32.500 -0.682 0.000 0.713 137 K HN 0.214 nan 8.250 nan 0.000 0.444 138 S N -0.102 115.392 115.700 -0.342 0.000 2.348 138 S HA -0.106 4.365 4.470 0.002 0.000 0.221 138 S C 1.963 176.460 174.600 -0.171 0.000 1.033 138 S CA 1.482 59.558 58.200 -0.206 0.000 1.010 138 S CB -0.291 62.826 63.200 -0.139 0.000 0.891 138 S HN 0.229 nan 8.310 nan 0.000 0.442 139 V N 2.303 122.122 119.914 -0.157 0.000 2.358 139 V HA -0.067 4.054 4.120 0.002 0.000 0.246 139 V C 2.963 178.998 176.094 -0.098 0.000 1.047 139 V CA 1.710 63.948 62.300 -0.104 0.000 1.035 139 V CB -1.483 30.294 31.823 -0.076 0.000 0.658 139 V HN 0.635 nan 8.190 nan 0.000 0.452 140 A N 1.084 123.817 122.820 -0.145 0.000 1.855 140 A HA -0.216 4.105 4.320 0.002 0.000 0.215 140 A C 2.495 180.036 177.584 -0.071 0.000 1.191 140 A CA 2.523 54.511 52.037 -0.081 0.000 0.613 140 A CB -1.139 17.840 19.000 -0.035 0.000 0.829 140 A HN 0.614 nan 8.150 nan 0.000 0.442 141 T N -1.383 113.082 114.554 -0.147 0.000 2.962 141 T HA -0.120 4.231 4.350 0.002 0.000 0.270 141 T C 1.889 176.562 174.700 -0.045 0.000 1.088 141 T CA 1.718 63.776 62.100 -0.069 0.000 1.127 141 T CB -0.733 68.082 68.868 -0.088 0.000 0.883 141 T HN 0.697 nan 8.240 nan 0.000 0.493 142 S N 1.164 116.828 115.700 -0.061 0.000 2.474 142 S HA 0.038 4.510 4.470 0.002 0.000 0.235 142 S C 1.676 176.263 174.600 -0.022 0.000 0.997 142 S CA 0.314 58.490 58.200 -0.040 0.000 0.949 142 S CB -0.648 62.524 63.200 -0.046 0.000 0.766 142 S HN 0.360 nan 8.310 nan 0.000 0.517 143 L N 0.343 121.556 121.223 -0.016 0.000 2.554 143 L HA 0.422 4.764 4.340 0.002 0.000 0.226 143 L C 0.196 177.069 176.870 0.005 0.000 1.137 143 L CA 0.497 55.335 54.840 -0.003 0.000 0.863 143 L CB -0.546 41.515 42.059 0.003 0.000 0.985 143 L HN 0.295 nan 8.230 nan 0.000 0.451 144 L N -2.163 119.064 121.223 0.007 0.000 2.331 144 L HA 0.468 4.809 4.340 0.002 0.000 0.268 144 L C 0.759 177.636 176.870 0.013 0.000 1.015 144 L CA -0.696 54.154 54.840 0.016 0.000 0.807 144 L CB 1.293 43.370 42.059 0.031 0.000 1.293 144 L HN 0.049 nan 8.230 nan 0.000 0.451 145 S N -0.974 114.736 115.700 0.017 0.000 2.614 145 S HA 0.348 4.819 4.470 0.002 0.000 0.265 145 S C 1.260 175.871 174.600 0.018 0.000 1.303 145 S CA -0.042 58.167 58.200 0.014 0.000 1.000 145 S CB 0.890 64.098 63.200 0.015 0.000 0.935 145 S HN 0.801 nan 8.310 nan 0.000 0.551 146 G N 1.073 109.882 108.800 0.015 0.000 2.513 146 G HA2 -0.164 3.797 3.960 0.002 0.000 0.219 146 G HA3 -0.164 3.797 3.960 0.002 0.000 0.219 146 G C 1.567 176.482 174.900 0.025 0.000 1.160 146 G CA 1.119 46.229 45.100 0.017 0.000 0.767 146 G HN 1.172 nan 8.290 nan 0.000 0.571 147 A N 0.945 123.780 122.820 0.026 0.000 1.858 147 A HA -0.042 4.279 4.320 0.002 0.000 0.216 147 A C 2.128 179.740 177.584 0.047 0.000 1.190 147 A CA 2.139 54.196 52.037 0.033 0.000 0.617 147 A CB -0.457 18.560 19.000 0.028 0.000 0.827 147 A HN 0.294 nan 8.150 nan 0.000 0.443 148 D N 0.074 120.501 120.400 0.045 0.000 2.178 148 D HA 0.008 4.650 4.640 0.002 0.000 0.202 148 D C 2.194 178.540 176.300 0.077 0.000 0.974 148 D CA 1.338 55.373 54.000 0.059 0.000 0.841 148 D CB -0.465 40.362 40.800 0.045 0.000 0.953 148 D HN 0.418 nan 8.370 nan 0.000 0.478 149 A N 1.463 124.319 122.820 0.059 0.000 1.865 149 A HA 0.064 4.386 4.320 0.002 0.000 0.217 149 A C 1.639 179.273 177.584 0.082 0.000 1.191 149 A CA 1.498 53.571 52.037 0.059 0.000 0.623 149 A CB -0.872 18.145 19.000 0.028 0.000 0.826 149 A HN 0.279 nan 8.150 nan 0.000 0.444 162 A N 1.107 124.100 122.820 0.290 0.000 2.014 162 A HA 0.165 4.486 4.320 0.002 0.000 0.218 162 A C 2.116 180.024 177.584 0.540 0.000 1.163 162 A CA 1.670 53.941 52.037 0.390 0.000 0.652 162 A CB -0.816 18.356 19.000 0.287 0.000 0.808 162 A HN 0.363 nan 8.150 nan 0.000 0.449 163 G N -0.605 108.419 108.800 0.374 0.000 2.440 163 G HA2 -0.212 3.749 3.960 0.002 0.000 0.218 163 G HA3 -0.212 3.749 3.960 0.002 0.000 0.218 163 G C 1.803 176.903 174.900 0.333 0.000 1.154 163 G CA 1.287 46.592 45.100 0.342 0.000 0.767 163 G HN 0.454 nan 8.290 nan 0.000 0.552 164 S N -0.226 115.606 115.700 0.220 0.000 2.400 164 S HA -0.108 4.363 4.470 0.002 0.000 0.232 164 S C 2.046 176.658 174.600 0.020 0.000 1.025 164 S CA 1.125 59.367 58.200 0.069 0.000 0.993 164 S CB -0.325 62.834 63.200 -0.068 0.000 0.808 164 S HN 0.544 nan 8.310 nan 0.000 0.478 165 Y N -0.226 120.149 120.300 0.124 0.000 2.263 165 Y HA 0.024 4.574 4.550 0.001 0.000 0.292 165 Y C 1.870 177.787 175.900 0.029 0.000 1.130 165 Y CA 0.778 58.901 58.100 0.038 0.000 1.179 165 Y CB -0.546 37.856 38.460 -0.098 0.000 0.998 165 Y HN 0.239 nan 8.280 nan 0.000 0.532 166 F N 0.433 120.519 119.950 0.227 0.000 2.134 166 F HA -0.207 4.321 4.527 0.001 0.000 0.299 166 F C 2.017 177.858 175.800 0.068 0.000 1.097 166 F CA 1.501 59.575 58.000 0.124 0.000 1.264 166 F CB -0.526 38.523 39.000 0.082 0.000 1.001 166 F HN 0.013 nan 8.300 nan 0.000 0.479 167 D N -0.926 119.624 120.400 0.250 0.000 2.123 167 D HA -0.240 4.401 4.640 0.002 0.000 0.196 167 D C 1.954 178.297 176.300 0.071 0.000 0.992 167 D CA 1.301 55.376 54.000 0.125 0.000 0.833 167 D CB -0.849 40.011 40.800 0.101 0.000 0.954 167 D HN 0.311 nan 8.370 nan 0.000 0.455 168 Y N 1.381 121.687 120.300 0.010 0.000 2.053 168 Y HA -0.250 4.301 4.550 0.003 0.000 0.277 168 Y C 2.161 178.060 175.900 -0.002 0.000 1.159 168 Y CA 1.298 59.389 58.100 -0.015 0.000 1.125 168 Y CB -0.740 37.694 38.460 -0.044 0.000 0.969 168 Y HN -0.032 nan 8.280 nan 0.000 0.492 169 L N 0.545 121.649 121.223 -0.199 0.000 2.012 169 L HA -0.220 4.121 4.340 0.002 0.000 0.210 169 L C 2.366 179.085 176.870 -0.252 0.000 1.073 169 L CA 1.906 56.580 54.840 -0.278 0.000 0.748 169 L CB -0.992 41.017 42.059 -0.085 0.000 0.891 169 L HN 0.444 nan 8.230 nan 0.000 0.431 170 I N -0.736 119.760 120.570 -0.123 0.000 2.163 170 I HA -0.264 3.908 4.170 0.002 0.000 0.243 170 I C 2.433 178.474 176.117 -0.127 0.000 1.085 170 I CA 1.487 62.730 61.300 -0.094 0.000 1.347 170 I CB -1.057 36.930 38.000 -0.021 0.000 1.044 170 I HN 0.423 nan 8.210 nan 0.000 0.408 171 G N 0.186 108.898 108.800 -0.148 0.000 2.448 171 G HA2 -0.184 3.777 3.960 0.002 0.000 0.219 171 G HA3 -0.184 3.777 3.960 0.002 0.000 0.219 171 G C 1.708 176.498 174.900 -0.183 0.000 1.127 171 G CA 0.716 45.733 45.100 -0.139 0.000 0.766 171 G HN 0.508 nan 8.290 nan 0.000 0.552 172 A N -0.399 122.235 122.820 -0.311 0.000 2.206 172 A HA 0.423 4.744 4.320 0.002 0.000 0.211 172 A C 2.148 179.642 177.584 -0.149 0.000 1.158 172 A CA 0.867 52.736 52.037 -0.278 0.000 0.761 172 A CB -0.114 18.598 19.000 -0.481 0.000 0.801 172 A HN 0.395 nan 8.150 nan 0.000 0.473 173 M N -1.096 118.424 119.600 -0.134 0.000 2.421 173 M HA 0.135 4.617 4.480 0.002 0.000 0.258 173 M C 0.449 176.716 176.300 -0.054 0.000 1.122 173 M CA 0.066 55.321 55.300 -0.076 0.000 1.078 173 M CB 0.565 33.107 32.600 -0.097 0.000 1.380 173 M HN 0.234 nan 8.290 nan 0.000 0.499 174 S N 0.000 115.661 115.700 -0.065 0.000 2.498 174 S HA 0.000 4.471 4.470 0.002 0.000 0.327 174 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 174 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517