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 2o74_1_B DATA FIRST_RESID 2 DATA SEQUENCE DINVVNALAY EDFVKLFGNV VEKCPLISAA IWSYRPFKDL ADIEARISEF DATA SEQUENCE IHSLPDSGKE GILRCHPDLA GRDLQSGTLT PESQEEQSQA GMTTLDSAEI DATA SEQUENCE VHMYRLNSEY KERFGFPFVI CARLNNKADI VRQLSERLKN RRTAELECAI DATA SEQUENCE EEVKKICSLR LHSI 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.365 176.300 0.108 0.000 2.045 2 D CA 0.000 54.047 54.000 0.078 0.000 0.868 2 D CB 0.000 40.838 40.800 0.064 0.000 0.688 3 I N 3.780 124.419 120.570 0.114 0.000 2.493 3 I HA -0.046 4.117 4.170 -0.011 0.000 0.254 3 I C 1.597 177.808 176.117 0.157 0.000 1.160 3 I CA 1.339 62.731 61.300 0.154 0.000 1.445 3 I CB -0.228 37.859 38.000 0.145 0.000 1.086 3 I HN 0.406 nan 8.210 nan 0.000 0.433 4 N N -0.778 117.990 118.700 0.113 0.000 2.120 4 N HA -0.196 4.537 4.740 -0.011 0.000 0.188 4 N C 1.998 177.576 175.510 0.113 0.000 1.024 4 N CA 1.455 54.562 53.050 0.096 0.000 0.852 4 N CB -0.280 38.247 38.487 0.066 0.000 1.003 4 N HN 0.303 nan 8.380 nan 0.000 0.424 5 V N 0.616 120.600 119.914 0.116 0.000 2.427 5 V HA -0.161 3.953 4.120 -0.011 0.000 0.248 5 V C 1.895 178.103 176.094 0.190 0.000 1.051 5 V CA 1.408 63.782 62.300 0.124 0.000 1.048 5 V CB -0.265 31.614 31.823 0.093 0.000 0.666 5 V HN 0.109 nan 8.190 nan 0.000 0.456 6 V N 1.118 121.179 119.914 0.245 0.000 2.295 6 V HA -0.230 3.883 4.120 -0.011 0.000 0.246 6 V C 2.409 178.767 176.094 0.440 0.000 1.049 6 V CA 2.476 65.016 62.300 0.399 0.000 1.024 6 V CB -1.063 31.027 31.823 0.445 0.000 0.648 6 V HN 0.602 nan 8.190 nan 0.000 0.447 7 N N 0.462 119.346 118.700 0.306 0.000 2.289 7 N HA -0.075 4.658 4.740 -0.011 0.000 0.184 7 N C 1.499 177.089 175.510 0.135 0.000 1.016 7 N CA 1.449 54.610 53.050 0.184 0.000 0.872 7 N CB -0.286 38.249 38.487 0.081 0.000 0.973 7 N HN 0.529 nan 8.380 nan 0.000 0.433 8 A N -0.181 122.739 122.820 0.166 0.000 2.275 8 A HA 0.166 4.479 4.320 -0.011 0.000 0.212 8 A C 0.320 178.029 177.584 0.208 0.000 1.201 8 A CA -0.273 51.850 52.037 0.144 0.000 0.843 8 A CB 0.051 19.112 19.000 0.101 0.000 0.873 8 A HN 0.015 nan 8.150 nan 0.000 0.492 9 L N 0.868 122.280 121.223 0.316 0.000 2.453 9 L HA 0.379 4.712 4.340 -0.011 0.000 0.272 9 L C 0.980 178.090 176.870 0.399 0.000 1.182 9 L CA -0.307 54.740 54.840 0.346 0.000 0.858 9 L CB 0.146 42.496 42.059 0.484 0.000 1.120 9 L HN 0.334 nan 8.230 nan 0.000 0.474 10 A N 4.259 127.186 122.820 0.179 0.000 2.466 10 A HA 0.081 4.394 4.320 -0.011 0.000 0.238 10 A C 0.984 178.411 177.584 -0.262 0.000 1.074 10 A CA 0.301 52.337 52.037 -0.003 0.000 0.774 10 A CB -0.315 18.581 19.000 -0.173 0.000 1.015 10 A HN 0.826 nan 8.150 nan 0.000 0.498 11 Y N -0.437 119.393 120.300 -0.783 0.000 2.256 11 Y HA -0.179 4.366 4.550 -0.007 0.000 0.288 11 Y C 1.641 177.252 175.900 -0.482 0.000 1.155 11 Y CA 1.730 59.026 58.100 -1.340 0.000 1.203 11 Y CB -0.536 36.788 38.460 -1.893 0.000 0.980 11 Y HN 0.761 nan 8.280 nan 0.000 0.530 12 E N 0.571 120.394 120.200 -0.628 0.000 2.118 12 E HA -0.188 4.155 4.350 -0.011 0.000 0.195 12 E C 1.525 178.060 176.600 -0.108 0.000 0.992 12 E CA 1.461 57.700 56.400 -0.268 0.000 0.804 12 E CB -0.126 29.366 29.700 -0.347 0.000 0.741 12 E HN 0.584 nan 8.360 nan 0.000 0.458 13 D N -0.261 120.083 120.400 -0.094 0.000 2.183 13 D HA -0.086 4.547 4.640 -0.011 0.000 0.205 13 D C 1.586 177.925 176.300 0.065 0.000 0.962 13 D CA 0.421 54.410 54.000 -0.017 0.000 0.849 13 D CB -0.242 40.557 40.800 -0.001 0.000 0.978 13 D HN 0.073 nan 8.370 nan 0.000 0.488 14 F N 1.637 121.599 119.950 0.019 0.000 2.095 14 F HA -0.241 4.279 4.527 -0.013 0.000 0.298 14 F C 2.169 178.081 175.800 0.187 0.000 1.104 14 F CA 1.162 59.288 58.000 0.210 0.000 1.232 14 F CB -0.114 39.036 39.000 0.251 0.000 0.987 14 F HN -0.222 nan 8.300 nan 0.000 0.475 15 V N 0.509 120.574 119.914 0.251 0.000 2.427 15 V HA -0.295 3.818 4.120 -0.011 0.000 0.248 15 V C 2.295 178.397 176.094 0.013 0.000 1.051 15 V CA 2.091 64.476 62.300 0.141 0.000 1.048 15 V CB -0.700 31.191 31.823 0.113 0.000 0.666 15 V HN 0.281 nan 8.190 nan 0.000 0.456 16 K N -0.386 119.999 120.400 -0.026 0.000 2.057 16 K HA -0.160 4.153 4.320 -0.011 0.000 0.207 16 K C 2.110 178.616 176.600 -0.156 0.000 1.049 16 K CA 1.306 57.547 56.287 -0.077 0.000 0.931 16 K CB -0.324 32.132 32.500 -0.073 0.000 0.714 16 K HN 0.266 nan 8.250 nan 0.000 0.440 17 L N -0.168 120.903 121.223 -0.253 0.000 2.044 17 L HA -0.057 4.276 4.340 -0.011 0.000 0.205 17 L C 1.365 177.847 176.870 -0.645 0.000 1.075 17 L CA 1.782 56.311 54.840 -0.518 0.000 0.747 17 L CB -0.092 41.499 42.059 -0.779 0.000 0.903 17 L HN 0.016 nan 8.230 nan 0.000 0.435 18 F N -1.244 118.516 119.950 -0.316 0.000 2.678 18 F HA 0.356 4.877 4.527 -0.010 0.000 0.305 18 F C 2.102 177.785 175.800 -0.196 0.000 1.090 18 F CA 0.249 58.054 58.000 -0.324 0.000 1.272 18 F CB -0.584 38.062 39.000 -0.590 0.000 1.060 18 F HN 0.039 nan 8.300 nan 0.000 0.576 19 G N -0.292 108.502 108.800 -0.010 0.000 2.509 19 G HA2 -0.248 3.705 3.960 -0.011 0.000 0.218 19 G HA3 -0.248 3.705 3.960 -0.011 0.000 0.218 19 G C 1.285 176.174 174.900 -0.019 0.000 1.124 19 G CA 0.564 45.664 45.100 0.000 0.000 0.776 19 G HN 0.395 nan 8.290 nan 0.000 0.547 20 N N 0.181 118.860 118.700 -0.034 0.000 2.235 20 N HA 0.044 4.777 4.740 -0.011 0.000 0.231 20 N C 2.108 177.599 175.510 -0.033 0.000 1.177 20 N CA 0.267 53.291 53.050 -0.044 0.000 0.874 20 N CB 0.700 39.153 38.487 -0.056 0.000 1.097 20 N HN 0.157 nan 8.380 nan 0.000 0.518 21 V N -1.517 118.393 119.914 -0.006 0.000 2.594 21 V HA 0.046 4.159 4.120 -0.011 0.000 0.253 21 V C 0.729 176.824 176.094 0.001 0.000 1.069 21 V CA 0.929 63.233 62.300 0.007 0.000 1.082 21 V CB -0.382 31.461 31.823 0.033 0.000 0.680 21 V HN -0.106 nan 8.190 nan 0.000 0.469 22 V N 1.770 121.677 119.914 -0.012 0.000 2.334 22 V HA 0.403 4.516 4.120 -0.011 0.000 0.281 22 V C 0.067 176.108 176.094 -0.088 0.000 1.016 22 V CA -0.704 61.587 62.300 -0.014 0.000 0.832 22 V CB 0.969 32.798 31.823 0.010 0.000 0.999 22 V HN 0.558 nan 8.190 nan 0.000 0.439 23 E N 5.304 125.388 120.200 -0.194 0.000 2.868 23 E HA -0.090 4.253 4.350 -0.011 0.000 0.246 23 E C 0.725 177.172 176.600 -0.257 0.000 0.962 23 E CA 0.796 57.007 56.400 -0.316 0.000 0.955 23 E CB -0.236 29.064 29.700 -0.666 0.000 0.903 23 E HN 0.592 nan 8.360 nan 0.000 0.524 24 K N 2.159 122.471 120.400 -0.147 0.000 3.130 24 K HA -0.221 4.093 4.320 -0.011 0.000 0.282 24 K C -0.769 175.793 176.600 -0.063 0.000 1.145 24 K CA 0.929 57.160 56.287 -0.093 0.000 0.831 24 K CB -2.164 30.282 32.500 -0.090 0.000 1.226 24 K HN 0.540 nan 8.250 nan 0.000 0.478 25 C N 0.835 120.099 119.300 -0.060 0.000 3.094 25 C HA 0.167 4.620 4.460 -0.011 0.000 0.262 25 C C -0.658 174.316 174.990 -0.026 0.000 1.459 25 C CA -1.157 57.844 59.018 -0.029 0.000 1.570 25 C CB 0.018 27.750 27.740 -0.013 0.000 2.056 25 C HN 0.302 nan 8.230 nan 0.000 0.499 26 P HA -0.152 nan 4.420 nan 0.000 0.222 26 P C 1.645 178.934 177.300 -0.018 0.000 1.147 26 P CA 0.946 64.039 63.100 -0.012 0.000 0.790 26 P CB 0.215 31.911 31.700 -0.006 0.000 0.780 27 L N -0.549 120.658 121.223 -0.028 0.000 2.081 27 L HA -0.161 4.172 4.340 -0.011 0.000 0.212 27 L C 2.377 179.152 176.870 -0.158 0.000 1.080 27 L CA 1.814 56.625 54.840 -0.048 0.000 0.754 27 L CB -1.014 41.043 42.059 -0.003 0.000 0.893 27 L HN -0.186 nan 8.230 nan 0.000 0.433 28 I N -0.456 120.000 120.570 -0.190 0.000 2.202 28 I HA -0.249 3.914 4.170 -0.011 0.000 0.242 28 I C 2.691 178.639 176.117 -0.282 0.000 1.091 28 I CA 1.427 62.477 61.300 -0.417 0.000 1.368 28 I CB -0.692 37.184 38.000 -0.206 0.000 1.058 28 I HN 0.533 nan 8.210 nan 0.000 0.410 29 S N 1.516 117.170 115.700 -0.075 0.000 2.383 29 S HA -0.098 4.365 4.470 -0.011 0.000 0.227 29 S C 2.263 177.005 174.600 0.237 0.000 1.026 29 S CA 0.828 59.078 58.200 0.085 0.000 0.981 29 S CB -0.449 62.807 63.200 0.093 0.000 0.818 29 S HN 0.378 nan 8.310 nan 0.000 0.472 30 A N 2.247 125.137 122.820 0.116 0.000 1.908 30 A HA 0.207 4.520 4.320 -0.011 0.000 0.218 30 A C 2.582 180.199 177.584 0.055 0.000 1.181 30 A CA 1.978 54.080 52.037 0.109 0.000 0.627 30 A CB -1.592 17.414 19.000 0.009 0.000 0.818 30 A HN 0.941 nan 8.150 nan 0.000 0.445 31 A N 0.611 123.385 122.820 -0.078 0.000 1.865 31 A HA -0.091 4.223 4.320 -0.011 0.000 0.217 31 A C 1.986 179.547 177.584 -0.038 0.000 1.191 31 A CA 1.884 53.848 52.037 -0.122 0.000 0.623 31 A CB -0.837 17.915 19.000 -0.413 0.000 0.826 31 A HN 1.066 nan 8.150 nan 0.000 0.444 32 I N -3.896 116.711 120.570 0.061 0.000 2.756 32 I HA -0.076 4.087 4.170 -0.011 0.000 0.262 32 I C 1.924 178.201 176.117 0.267 0.000 1.225 32 I CA 0.502 61.975 61.300 0.288 0.000 1.472 32 I CB -1.018 37.165 38.000 0.305 0.000 1.094 32 I HN 0.491 nan 8.210 nan 0.000 0.454 33 W N 2.010 123.221 121.300 -0.148 0.000 2.364 33 W HA -0.192 4.459 4.660 -0.016 0.000 0.281 33 W C 2.284 178.599 176.519 -0.340 0.000 1.219 33 W CA 1.903 58.976 57.345 -0.453 0.000 1.220 33 W CB -0.239 28.872 29.460 -0.582 0.000 1.127 33 W HN 0.116 nan 8.180 nan 0.000 0.556 34 S N -0.656 114.888 115.700 -0.260 0.000 2.469 34 S HA -0.194 4.269 4.470 -0.011 0.000 0.238 34 S C 0.656 174.867 174.600 -0.648 0.000 0.998 34 S CA 0.990 58.880 58.200 -0.518 0.000 0.957 34 S CB -0.532 62.349 63.200 -0.532 0.000 0.764 34 S HN 0.373 nan 8.310 nan 0.000 0.514 35 Y N 1.730 121.876 120.300 -0.257 0.000 2.485 35 Y HA 0.245 4.784 4.550 -0.018 0.000 0.260 35 Y C 1.011 176.495 175.900 -0.693 0.000 1.173 35 Y CA -0.883 57.047 58.100 -0.283 0.000 1.252 35 Y CB -0.387 38.060 38.460 -0.022 0.000 1.123 35 Y HN 0.198 nan 8.280 nan 0.000 0.524 36 R N 1.932 121.853 120.500 -0.965 0.000 2.734 36 R HA 0.219 4.552 4.340 -0.011 0.000 0.266 36 R C -2.475 173.410 176.300 -0.691 0.000 1.044 36 R CA -1.332 54.011 56.100 -1.262 0.000 1.128 36 R CB -0.596 29.011 30.300 -1.155 0.000 1.010 36 R HN -0.033 nan 8.270 nan 0.000 0.461 37 P HA 0.138 nan 4.420 nan 0.000 0.277 37 P C -1.104 175.879 177.300 -0.528 0.000 1.240 37 P CA -0.285 62.506 63.100 -0.515 0.000 0.798 37 P CB 0.469 32.030 31.700 -0.231 0.000 0.979 38 F N 0.614 120.544 119.950 -0.033 0.000 2.399 38 F HA 0.360 4.878 4.527 -0.014 0.000 0.334 38 F C 2.067 177.868 175.800 0.003 0.000 1.097 38 F CA -0.594 57.401 58.000 -0.009 0.000 1.076 38 F CB 1.437 40.443 39.000 0.009 0.000 1.162 38 F HN 0.310 nan 8.300 nan 0.000 0.495 39 K N 0.314 120.823 120.400 0.183 0.000 2.057 39 K HA -0.107 4.206 4.320 -0.011 0.000 0.206 39 K C -0.452 176.217 176.600 0.115 0.000 1.050 39 K CA 1.813 58.165 56.287 0.108 0.000 0.935 39 K CB 0.093 32.639 32.500 0.076 0.000 0.715 39 K HN 0.910 nan 8.250 nan 0.000 0.439 40 D N -2.986 117.491 120.400 0.129 0.000 2.865 40 D HA -0.029 4.604 4.640 -0.011 0.000 0.343 40 D C 0.227 176.555 176.300 0.048 0.000 1.372 40 D CA -0.719 53.337 54.000 0.094 0.000 0.862 40 D CB -0.004 40.841 40.800 0.075 0.000 1.425 40 D HN -0.143 nan 8.370 nan 0.000 0.501 41 L N 0.355 121.591 121.223 0.022 0.000 2.141 41 L HA 0.196 4.529 4.340 -0.011 0.000 0.209 41 L C 2.304 179.139 176.870 -0.057 0.000 1.094 41 L CA 2.306 57.104 54.840 -0.070 0.000 0.763 41 L CB -1.139 40.863 42.059 -0.095 0.000 0.908 41 L HN 0.683 nan 8.230 nan 0.000 0.437 42 A N -1.037 121.804 122.820 0.035 0.000 1.940 42 A HA -0.270 4.044 4.320 -0.011 0.000 0.219 42 A C 2.114 179.704 177.584 0.009 0.000 1.176 42 A CA 1.868 53.932 52.037 0.044 0.000 0.631 42 A CB -0.724 18.312 19.000 0.060 0.000 0.814 42 A HN 0.488 nan 8.150 nan 0.000 0.446 43 D N 0.103 120.513 120.400 0.017 0.000 2.097 43 D HA -0.123 4.510 4.640 -0.011 0.000 0.195 43 D C 1.792 178.073 176.300 -0.033 0.000 0.989 43 D CA 1.307 55.334 54.000 0.045 0.000 0.827 43 D CB -0.258 40.634 40.800 0.152 0.000 0.966 43 D HN 0.494 nan 8.370 nan 0.000 0.456 44 I N 0.597 121.031 120.570 -0.227 0.000 2.163 44 I HA -0.234 3.929 4.170 -0.011 0.000 0.243 44 I C 2.415 178.402 176.117 -0.216 0.000 1.085 44 I CA 1.100 62.129 61.300 -0.451 0.000 1.347 44 I CB -0.303 37.261 38.000 -0.726 0.000 1.044 44 I HN 0.083 nan 8.210 nan 0.000 0.408 45 E N 0.852 120.967 120.200 -0.141 0.000 2.070 45 E HA -0.269 4.075 4.350 -0.011 0.000 0.197 45 E C 2.334 178.925 176.600 -0.015 0.000 1.004 45 E CA 1.512 57.878 56.400 -0.057 0.000 0.805 45 E CB -0.197 29.504 29.700 0.001 0.000 0.744 45 E HN 0.540 nan 8.360 nan 0.000 0.451 46 A N 1.363 124.177 122.820 -0.009 0.000 1.902 46 A HA -0.176 4.137 4.320 -0.011 0.000 0.217 46 A C 2.049 179.640 177.584 0.011 0.000 1.181 46 A CA 1.088 53.129 52.037 0.007 0.000 0.623 46 A CB -0.282 18.718 19.000 0.001 0.000 0.818 46 A HN 0.029 nan 8.150 nan 0.000 0.443 47 R N -0.158 120.343 120.500 0.001 0.000 2.081 47 R HA -0.055 4.278 4.340 -0.011 0.000 0.235 47 R C 1.991 178.348 176.300 0.095 0.000 1.131 47 R CA 1.459 57.568 56.100 0.014 0.000 0.960 47 R CB -1.008 29.334 30.300 0.070 0.000 0.856 47 R HN 0.672 nan 8.270 nan 0.000 0.436 48 I N 0.248 120.856 120.570 0.063 0.000 2.179 48 I HA -0.278 3.885 4.170 -0.011 0.000 0.242 48 I C 2.596 178.798 176.117 0.142 0.000 1.088 48 I CA 1.423 62.777 61.300 0.090 0.000 1.357 48 I CB -0.413 37.596 38.000 0.015 0.000 1.051 48 I HN 0.148 nan 8.210 nan 0.000 0.409 49 S N 0.595 116.362 115.700 0.110 0.000 2.359 49 S HA -0.256 4.207 4.470 -0.011 0.000 0.224 49 S C 1.928 176.664 174.600 0.227 0.000 1.035 49 S CA 1.843 60.141 58.200 0.162 0.000 1.018 49 S CB -0.279 63.004 63.200 0.139 0.000 0.876 49 S HN 0.431 nan 8.310 nan 0.000 0.448 50 E N -0.506 119.785 120.200 0.152 0.000 2.085 50 E HA -0.149 4.195 4.350 -0.011 0.000 0.194 50 E C 1.796 178.483 176.600 0.145 0.000 0.994 50 E CA 1.479 57.952 56.400 0.121 0.000 0.801 50 E CB -0.314 29.405 29.700 0.032 0.000 0.743 50 E HN 0.689 nan 8.360 nan 0.000 0.453 51 F N 1.324 121.306 119.950 0.053 0.000 2.102 51 F HA -0.189 4.347 4.527 0.014 0.000 0.298 51 F C 2.071 177.891 175.800 0.034 0.000 1.105 51 F CA 1.361 59.401 58.000 0.066 0.000 1.239 51 F CB -0.066 38.992 39.000 0.096 0.000 0.991 51 F HN -0.091 nan 8.300 nan 0.000 0.474 52 I N -0.405 120.301 120.570 0.225 0.000 2.208 52 I HA -0.366 3.797 4.170 -0.011 0.000 0.245 52 I C 2.340 178.364 176.117 -0.154 0.000 1.097 52 I CA 1.417 62.733 61.300 0.026 0.000 1.363 52 I CB -0.757 37.214 38.000 -0.048 0.000 1.051 52 I HN 0.236 nan 8.210 nan 0.000 0.413 53 H N 0.161 119.219 119.070 -0.020 0.000 2.457 53 H HA -0.075 4.472 4.556 -0.015 0.000 0.294 53 H C 2.516 177.792 175.328 -0.085 0.000 1.064 53 H CA 1.651 57.671 56.048 -0.047 0.000 1.330 53 H CB -0.008 29.735 29.762 -0.031 0.000 1.395 53 H HN 0.403 nan 8.280 nan 0.000 0.541 54 S N 0.427 116.093 115.700 -0.058 0.000 2.481 54 S HA 0.003 4.466 4.470 -0.011 0.000 0.231 54 S C 1.092 175.588 174.600 -0.174 0.000 0.996 54 S CA -0.098 58.023 58.200 -0.132 0.000 0.942 54 S CB -0.452 62.623 63.200 -0.208 0.000 0.768 54 S HN 0.127 nan 8.310 nan 0.000 0.520 55 L N 2.558 123.663 121.223 -0.197 0.000 2.467 55 L HA 0.322 4.655 4.340 -0.011 0.000 0.270 55 L C -1.884 174.933 176.870 -0.088 0.000 1.205 55 L CA -2.034 52.710 54.840 -0.159 0.000 0.828 55 L CB -0.115 41.865 42.059 -0.131 0.000 1.101 55 L HN 0.133 nan 8.230 nan 0.000 0.479 56 P HA 0.037 nan 4.420 nan 0.000 0.271 56 P C -0.189 177.091 177.300 -0.033 0.000 1.233 56 P CA -0.346 62.733 63.100 -0.035 0.000 0.789 56 P CB 0.630 32.317 31.700 -0.021 0.000 0.951 57 D N 0.073 120.463 120.400 -0.017 0.000 2.133 57 D HA -0.168 4.465 4.640 -0.011 0.000 0.195 57 D C 1.975 178.270 176.300 -0.010 0.000 0.997 57 D CA 2.139 56.130 54.000 -0.014 0.000 0.840 57 D CB -0.657 40.151 40.800 0.013 0.000 0.947 57 D HN 0.456 nan 8.370 nan 0.000 0.452 58 S N -0.380 115.325 115.700 0.008 0.000 2.400 58 S HA -0.116 4.347 4.470 -0.011 0.000 0.232 58 S C 2.240 176.844 174.600 0.006 0.000 1.025 58 S CA 1.374 59.587 58.200 0.022 0.000 0.993 58 S CB -0.936 62.280 63.200 0.027 0.000 0.808 58 S HN 0.288 nan 8.310 nan 0.000 0.478 59 G N 1.799 110.593 108.800 -0.010 0.000 2.408 59 G HA2 -0.099 3.854 3.960 -0.011 0.000 0.217 59 G HA3 -0.099 3.854 3.960 -0.011 0.000 0.217 59 G C 1.536 176.417 174.900 -0.031 0.000 1.150 59 G CA 0.704 45.798 45.100 -0.010 0.000 0.776 59 G HN 0.576 nan 8.290 nan 0.000 0.542 60 K N 0.440 120.797 120.400 -0.071 0.000 2.025 60 K HA -0.024 4.290 4.320 -0.011 0.000 0.207 60 K C 2.434 178.927 176.600 -0.178 0.000 1.049 60 K CA 1.280 57.489 56.287 -0.129 0.000 0.933 60 K CB -0.175 32.228 32.500 -0.163 0.000 0.714 60 K HN 0.343 nan 8.250 nan 0.000 0.438 61 E N 0.169 120.272 120.200 -0.163 0.000 2.097 61 E HA -0.187 4.156 4.350 -0.011 0.000 0.196 61 E C 2.184 178.760 176.600 -0.041 0.000 1.000 61 E CA 1.168 57.471 56.400 -0.162 0.000 0.804 61 E CB -0.257 29.476 29.700 0.054 0.000 0.740 61 E HN 0.481 nan 8.360 nan 0.000 0.454 62 G N 1.363 110.163 108.800 0.000 0.000 2.418 62 G HA2 -0.245 3.708 3.960 -0.011 0.000 0.217 62 G HA3 -0.245 3.708 3.960 -0.011 0.000 0.217 62 G C 1.606 176.529 174.900 0.039 0.000 1.158 62 G CA 0.673 45.794 45.100 0.035 0.000 0.771 62 G HN 0.127 nan 8.290 nan 0.000 0.545 63 I N 0.419 121.000 120.570 0.019 0.000 2.163 63 I HA -0.189 3.974 4.170 -0.011 0.000 0.243 63 I C 2.745 178.948 176.117 0.143 0.000 1.085 63 I CA 0.785 62.121 61.300 0.061 0.000 1.347 63 I CB -0.243 37.781 38.000 0.040 0.000 1.044 63 I HN 0.143 nan 8.210 nan 0.000 0.408 64 L N 0.131 121.362 121.223 0.012 0.000 2.012 64 L HA -0.214 4.119 4.340 -0.011 0.000 0.210 64 L C 2.660 179.629 176.870 0.165 0.000 1.073 64 L CA 1.495 56.331 54.840 -0.006 0.000 0.748 64 L CB -0.586 41.303 42.059 -0.284 0.000 0.891 64 L HN 0.159 nan 8.230 nan 0.000 0.431 65 R N -1.096 119.490 120.500 0.143 0.000 2.241 65 R HA -0.108 4.225 4.340 -0.011 0.000 0.224 65 R C 2.066 178.438 176.300 0.121 0.000 1.101 65 R CA 0.988 57.182 56.100 0.156 0.000 0.995 65 R CB -0.491 29.894 30.300 0.141 0.000 0.870 65 R HN 0.409 nan 8.270 nan 0.000 0.463 66 C N -0.407 118.958 119.300 0.108 0.000 2.562 66 C HA 0.082 4.535 4.460 -0.011 0.000 0.266 66 C C 0.493 175.454 174.990 -0.048 0.000 1.382 66 C CA -0.265 58.765 59.018 0.019 0.000 1.742 66 C CB -1.324 26.395 27.740 -0.035 0.000 1.812 66 C HN 0.351 nan 8.230 nan 0.000 0.559 67 H N 1.134 120.208 119.070 0.007 0.000 2.487 67 H HA 0.348 4.896 4.556 -0.013 0.000 0.333 67 H C -2.126 173.211 175.328 0.015 0.000 1.114 67 H CA -1.139 54.907 56.048 -0.002 0.000 1.310 67 H CB 0.456 30.202 29.762 -0.027 0.000 1.462 67 H HN 0.134 nan 8.280 nan 0.000 0.516 68 P HA 0.060 nan 4.420 nan 0.000 0.282 68 P C -0.569 176.785 177.300 0.090 0.000 1.249 68 P CA -0.578 62.571 63.100 0.081 0.000 0.806 68 P CB 1.038 32.768 31.700 0.051 0.000 0.984 69 D N 1.344 121.791 120.400 0.078 0.000 2.472 69 D HA 0.042 4.676 4.640 -0.011 0.000 0.237 69 D C 0.490 176.833 176.300 0.072 0.000 1.141 69 D CA 0.323 54.367 54.000 0.074 0.000 0.875 69 D CB 0.200 41.033 40.800 0.054 0.000 1.192 69 D HN 0.265 nan 8.370 nan 0.000 0.450 70 L N 1.765 123.038 121.223 0.083 0.000 2.534 70 L HA 0.082 4.415 4.340 -0.011 0.000 0.271 70 L C 1.370 178.277 176.870 0.062 0.000 1.178 70 L CA 0.036 54.922 54.840 0.076 0.000 0.907 70 L CB 0.007 42.129 42.059 0.106 0.000 1.164 70 L HN 0.660 nan 8.230 nan 0.000 0.482 71 A N 2.454 125.308 122.820 0.058 0.000 2.861 71 A HA -0.172 4.141 4.320 -0.011 0.000 0.261 71 A C 0.942 178.573 177.584 0.079 0.000 1.351 71 A CA 0.910 52.984 52.037 0.061 0.000 0.904 71 A CB -2.282 16.753 19.000 0.058 0.000 1.076 71 A HN 0.916 nan 8.150 nan 0.000 0.729 72 G N -1.599 107.249 108.800 0.079 0.000 2.509 72 G HA2 0.426 4.379 3.960 -0.011 0.000 0.269 72 G HA3 0.426 4.379 3.960 -0.011 0.000 0.269 72 G C 0.744 175.698 174.900 0.090 0.000 1.416 72 G CA 0.353 45.513 45.100 0.100 0.000 1.052 72 G HN 0.702 nan 8.290 nan 0.000 0.542 73 R N -0.688 119.870 120.500 0.096 0.000 2.096 73 R HA -0.132 4.201 4.340 -0.011 0.000 0.240 73 R C 1.813 178.146 176.300 0.054 0.000 1.139 73 R CA 2.251 58.398 56.100 0.077 0.000 0.952 73 R CB -0.441 29.905 30.300 0.078 0.000 0.854 73 R HN 0.532 nan 8.270 nan 0.000 0.436 74 D N 0.596 121.025 120.400 0.049 0.000 2.117 74 D HA -0.180 4.454 4.640 -0.011 0.000 0.197 74 D C 1.968 178.287 176.300 0.033 0.000 0.987 74 D CA 1.195 55.216 54.000 0.036 0.000 0.829 74 D CB -0.143 40.675 40.800 0.031 0.000 0.961 74 D HN 0.270 nan 8.370 nan 0.000 0.460 75 L N 1.010 122.257 121.223 0.039 0.000 2.017 75 L HA -0.205 4.128 4.340 -0.011 0.000 0.208 75 L C 2.270 179.159 176.870 0.031 0.000 1.073 75 L CA 1.410 56.270 54.840 0.034 0.000 0.745 75 L CB -0.185 41.898 42.059 0.040 0.000 0.894 75 L HN -0.114 nan 8.230 nan 0.000 0.432 76 Q N -0.437 119.385 119.800 0.038 0.000 2.170 76 Q HA -0.112 4.221 4.340 -0.011 0.000 0.203 76 Q C 2.158 178.173 176.000 0.025 0.000 0.976 76 Q CA 1.719 57.541 55.803 0.032 0.000 0.858 76 Q CB -0.337 28.424 28.738 0.038 0.000 0.907 76 Q HN 0.549 nan 8.270 nan 0.000 0.433 77 S N -0.643 115.072 115.700 0.026 0.000 2.575 77 S HA 0.225 4.688 4.470 -0.011 0.000 0.215 77 S C 1.026 175.635 174.600 0.015 0.000 0.966 77 S CA 0.425 58.636 58.200 0.020 0.000 0.911 77 S CB 0.407 63.620 63.200 0.022 0.000 0.780 77 S HN 0.575 nan 8.310 nan 0.000 0.514 78 G N 2.781 111.591 108.800 0.015 0.000 2.323 78 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.292 78 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.292 78 G C 0.393 175.298 174.900 0.008 0.000 1.040 78 G CA 0.697 45.803 45.100 0.011 0.000 0.942 78 G HN 0.682 nan 8.290 nan 0.000 0.506 79 T N -2.267 112.294 114.554 0.011 0.000 3.296 79 T HA 0.597 4.940 4.350 -0.011 0.000 0.285 79 T C 0.786 175.489 174.700 0.005 0.000 1.014 79 T CA -0.486 61.618 62.100 0.007 0.000 0.920 79 T CB 0.394 69.268 68.868 0.010 0.000 1.143 79 T HN 0.403 nan 8.240 nan 0.000 0.522 80 L N 1.721 122.947 121.223 0.006 0.000 2.436 80 L HA 0.381 4.714 4.340 -0.011 0.000 0.265 80 L C 1.250 178.115 176.870 -0.008 0.000 1.168 80 L CA -0.595 54.246 54.840 0.002 0.000 0.815 80 L CB 0.763 42.826 42.059 0.007 0.000 1.109 80 L HN 0.200 nan 8.230 nan 0.000 0.462 81 T N 1.647 116.192 114.554 -0.016 0.000 2.855 81 T HA 0.075 4.418 4.350 -0.011 0.000 0.314 81 T C -1.572 173.116 174.700 -0.020 0.000 1.077 81 T CA -1.111 60.974 62.100 -0.024 0.000 1.095 81 T CB 0.988 69.834 68.868 -0.038 0.000 0.987 81 T HN 0.393 nan 8.240 nan 0.000 0.546 82 P HA -0.052 nan 4.420 nan 0.000 0.216 82 P C 1.061 178.350 177.300 -0.018 0.000 1.150 82 P CA 1.097 64.184 63.100 -0.021 0.000 0.837 82 P CB 0.167 31.850 31.700 -0.028 0.000 0.786 83 E N -0.729 119.458 120.200 -0.022 0.000 2.028 83 E HA -0.109 4.234 4.350 -0.011 0.000 0.191 83 E C 2.215 178.812 176.600 -0.004 0.000 0.988 83 E CA 1.440 57.830 56.400 -0.015 0.000 0.799 83 E CB -1.053 28.635 29.700 -0.021 0.000 0.755 83 E HN 0.094 nan 8.360 nan 0.000 0.447 84 S N 0.464 116.161 115.700 -0.005 0.000 2.383 84 S HA -0.240 4.223 4.470 -0.011 0.000 0.229 84 S C 1.978 176.584 174.600 0.011 0.000 1.030 84 S CA 1.441 59.646 58.200 0.008 0.000 1.002 84 S CB -0.244 62.960 63.200 0.006 0.000 0.829 84 S HN 0.191 nan 8.310 nan 0.000 0.467 85 Q N 1.501 121.304 119.800 0.005 0.000 2.050 85 Q HA -0.133 4.200 4.340 -0.011 0.000 0.202 85 Q C 1.800 177.805 176.000 0.007 0.000 0.980 85 Q CA 1.829 57.636 55.803 0.007 0.000 0.840 85 Q CB -0.324 28.415 28.738 0.002 0.000 0.898 85 Q HN 0.608 nan 8.270 nan 0.000 0.424 86 E N -0.054 120.148 120.200 0.004 0.000 2.051 86 E HA -0.215 4.128 4.350 -0.011 0.000 0.192 86 E C 2.049 178.654 176.600 0.009 0.000 0.991 86 E CA 1.389 57.792 56.400 0.004 0.000 0.799 86 E CB -0.084 29.616 29.700 0.000 0.000 0.748 86 E HN 0.495 nan 8.360 nan 0.000 0.449 87 E N 0.825 121.031 120.200 0.011 0.000 2.031 87 E HA -0.209 4.134 4.350 -0.011 0.000 0.193 87 E C 2.247 178.858 176.600 0.019 0.000 0.994 87 E CA 1.115 57.524 56.400 0.015 0.000 0.800 87 E CB -0.024 29.686 29.700 0.018 0.000 0.752 87 E HN 0.254 nan 8.360 nan 0.000 0.447 88 Q N 0.277 120.090 119.800 0.022 0.000 2.124 88 Q HA -0.119 4.214 4.340 -0.011 0.000 0.202 88 Q C 2.404 178.419 176.000 0.024 0.000 0.977 88 Q CA 1.354 57.173 55.803 0.027 0.000 0.850 88 Q CB -0.040 28.717 28.738 0.031 0.000 0.901 88 Q HN 0.157 nan 8.270 nan 0.000 0.429 89 S N 1.431 117.142 115.700 0.019 0.000 2.368 89 S HA -0.244 4.219 4.470 -0.011 0.000 0.225 89 S C 1.938 176.548 174.600 0.016 0.000 1.030 89 S CA 1.545 59.755 58.200 0.017 0.000 0.999 89 S CB -0.292 62.915 63.200 0.012 0.000 0.844 89 S HN 0.399 nan 8.310 nan 0.000 0.459 90 Q N 1.263 121.072 119.800 0.015 0.000 2.124 90 Q HA -0.030 4.303 4.340 -0.011 0.000 0.202 90 Q C 1.766 177.777 176.000 0.017 0.000 0.977 90 Q CA 1.396 57.207 55.803 0.014 0.000 0.850 90 Q CB -0.315 28.431 28.738 0.012 0.000 0.901 90 Q HN 0.548 nan 8.270 nan 0.000 0.429 91 A N -0.670 122.163 122.820 0.021 0.000 2.251 91 A HA 0.361 4.674 4.320 -0.011 0.000 0.209 91 A C 1.358 178.959 177.584 0.028 0.000 1.187 91 A CA 0.636 52.689 52.037 0.025 0.000 0.823 91 A CB -0.365 18.653 19.000 0.031 0.000 0.846 91 A HN 0.678 nan 8.150 nan 0.000 0.486 92 G N -1.613 107.202 108.800 0.025 0.000 2.141 92 G HA2 -0.241 3.712 3.960 -0.011 0.000 0.231 92 G HA3 -0.241 3.712 3.960 -0.011 0.000 0.231 92 G C 0.747 175.663 174.900 0.028 0.000 0.984 92 G CA 0.446 45.561 45.100 0.025 0.000 0.660 92 G HN 0.214 nan 8.290 nan 0.000 0.525 93 M N 1.006 120.624 119.600 0.030 0.000 2.419 93 M HA 0.036 4.509 4.480 -0.011 0.000 0.264 93 M C 2.586 178.905 176.300 0.031 0.000 1.082 93 M CA 2.080 57.400 55.300 0.034 0.000 1.119 93 M CB -1.177 31.446 32.600 0.037 0.000 1.398 93 M HN 0.603 nan 8.290 nan 0.000 0.453 94 T N -3.073 111.497 114.554 0.026 0.000 3.081 94 T HA 0.028 4.371 4.350 -0.011 0.000 0.255 94 T C 1.278 175.990 174.700 0.021 0.000 1.113 94 T CA 1.113 63.227 62.100 0.023 0.000 1.082 94 T CB -0.574 68.305 68.868 0.018 0.000 0.939 94 T HN 0.401 nan 8.240 nan 0.000 0.506 95 T N -0.116 114.451 114.554 0.022 0.000 3.252 95 T HA 0.481 4.824 4.350 -0.011 0.000 0.286 95 T C 0.297 175.010 174.700 0.022 0.000 1.013 95 T CA -0.675 61.437 62.100 0.019 0.000 0.914 95 T CB -0.552 68.326 68.868 0.017 0.000 1.131 95 T HN 0.306 nan 8.240 nan 0.000 0.529 96 L N 3.096 124.335 121.223 0.028 0.000 2.461 96 L HA 0.351 4.684 4.340 -0.011 0.000 0.272 96 L C 0.746 177.633 176.870 0.028 0.000 1.197 96 L CA -0.528 54.331 54.840 0.032 0.000 0.836 96 L CB 0.218 42.302 42.059 0.041 0.000 1.105 96 L HN 0.447 nan 8.230 nan 0.000 0.477 97 D N 0.025 120.441 120.400 0.028 0.000 2.451 97 D HA 0.114 4.747 4.640 -0.011 0.000 0.259 97 D C 1.053 177.368 176.300 0.024 0.000 1.201 97 D CA -0.170 53.843 54.000 0.021 0.000 1.028 97 D CB 0.584 41.394 40.800 0.016 0.000 1.095 97 D HN 0.506 nan 8.370 nan 0.000 0.539 98 S N -0.581 115.129 115.700 0.016 0.000 2.370 98 S HA -0.217 4.246 4.470 -0.011 0.000 0.226 98 S C 2.045 176.658 174.600 0.021 0.000 1.033 98 S CA 1.018 59.227 58.200 0.014 0.000 1.011 98 S CB -1.112 62.090 63.200 0.004 0.000 0.852 98 S HN 0.672 nan 8.310 nan 0.000 0.457 99 A N 1.730 124.561 122.820 0.019 0.000 1.969 99 A HA -0.018 4.295 4.320 -0.011 0.000 0.218 99 A C 2.156 179.775 177.584 0.058 0.000 1.169 99 A CA 1.287 53.337 52.037 0.021 0.000 0.635 99 A CB -0.567 18.431 19.000 -0.003 0.000 0.810 99 A HN 0.639 nan 8.150 nan 0.000 0.445 100 E N -0.304 119.935 120.200 0.064 0.000 2.106 100 E HA -0.108 4.236 4.350 -0.011 0.000 0.192 100 E C 1.819 178.489 176.600 0.116 0.000 0.984 100 E CA 1.009 57.473 56.400 0.106 0.000 0.806 100 E CB -0.244 29.502 29.700 0.076 0.000 0.750 100 E HN 0.689 nan 8.360 nan 0.000 0.458 101 I N 0.616 121.236 120.570 0.082 0.000 2.142 101 I HA -0.281 3.882 4.170 -0.011 0.000 0.240 101 I C 2.359 178.543 176.117 0.113 0.000 1.078 101 I CA 0.880 62.230 61.300 0.082 0.000 1.343 101 I CB -0.259 37.773 38.000 0.052 0.000 1.046 101 I HN -0.010 nan 8.210 nan 0.000 0.405 102 V N 0.342 120.312 119.914 0.094 0.000 2.324 102 V HA -0.384 3.729 4.120 -0.011 0.000 0.250 102 V C 2.459 178.672 176.094 0.198 0.000 1.060 102 V CA 2.328 64.694 62.300 0.109 0.000 1.042 102 V CB -0.995 30.862 31.823 0.058 0.000 0.650 102 V HN 0.535 nan 8.190 nan 0.000 0.450 103 H N -1.130 117.976 119.070 0.060 0.000 2.321 103 H HA -0.171 4.379 4.556 -0.011 0.000 0.300 103 H C 2.417 177.774 175.328 0.049 0.000 1.087 103 H CA 1.685 57.761 56.048 0.046 0.000 1.319 103 H CB 0.145 29.920 29.762 0.021 0.000 1.379 103 H HN 0.221 nan 8.280 nan 0.000 0.501 104 M N -0.089 119.524 119.600 0.023 0.000 2.159 104 M HA -0.189 4.284 4.480 -0.011 0.000 0.263 104 M C 2.171 178.471 176.300 -0.001 0.000 1.063 104 M CA 1.137 56.401 55.300 -0.060 0.000 1.110 104 M CB -1.239 31.363 32.600 0.003 0.000 1.374 104 M HN 0.369 nan 8.290 nan 0.000 0.411 105 Y N 0.749 121.039 120.300 -0.017 0.000 2.145 105 Y HA -0.242 4.302 4.550 -0.010 0.000 0.286 105 Y C 2.760 178.657 175.900 -0.005 0.000 1.145 105 Y CA 2.056 60.156 58.100 0.001 0.000 1.148 105 Y CB -0.232 38.239 38.460 0.018 0.000 0.981 105 Y HN 0.128 nan 8.280 nan 0.000 0.507 106 R N -0.169 120.423 120.500 0.154 0.000 2.066 106 R HA -0.143 4.190 4.340 -0.011 0.000 0.232 106 R C 2.241 178.516 176.300 -0.042 0.000 1.131 106 R CA 1.710 57.860 56.100 0.083 0.000 0.955 106 R CB -0.410 29.973 30.300 0.138 0.000 0.851 106 R HN 0.405 nan 8.270 nan 0.000 0.432 107 L N 0.672 121.829 121.223 -0.110 0.000 2.017 107 L HA -0.215 4.118 4.340 -0.011 0.000 0.208 107 L C 2.177 178.972 176.870 -0.125 0.000 1.073 107 L CA 1.147 55.888 54.840 -0.164 0.000 0.745 107 L CB -0.584 41.280 42.059 -0.325 0.000 0.894 107 L HN 0.260 nan 8.230 nan 0.000 0.432 108 N N -0.578 118.031 118.700 -0.150 0.000 2.104 108 N HA -0.196 4.537 4.740 -0.011 0.000 0.190 108 N C 2.101 177.568 175.510 -0.071 0.000 1.024 108 N CA 1.688 54.679 53.050 -0.099 0.000 0.853 108 N CB -0.233 38.181 38.487 -0.121 0.000 1.008 108 N HN 0.181 nan 8.380 nan 0.000 0.424 109 S N 0.912 116.495 115.700 -0.196 0.000 2.359 109 S HA -0.123 4.340 4.470 -0.011 0.000 0.224 109 S C 1.693 176.253 174.600 -0.066 0.000 1.035 109 S CA 1.198 59.292 58.200 -0.178 0.000 1.018 109 S CB -0.044 63.009 63.200 -0.244 0.000 0.876 109 S HN 0.332 nan 8.310 nan 0.000 0.448 110 E N -0.865 119.309 120.200 -0.042 0.000 2.072 110 E HA -0.154 4.189 4.350 -0.011 0.000 0.191 110 E C 1.863 178.445 176.600 -0.031 0.000 0.985 110 E CA 1.371 57.747 56.400 -0.040 0.000 0.801 110 E CB -0.341 29.340 29.700 -0.031 0.000 0.750 110 E HN 0.724 nan 8.360 nan 0.000 0.452 111 Y N 2.620 122.887 120.300 -0.055 0.000 2.053 111 Y HA -0.328 4.215 4.550 -0.013 0.000 0.277 111 Y C 2.430 178.350 175.900 0.033 0.000 1.159 111 Y CA 2.476 60.611 58.100 0.058 0.000 1.125 111 Y CB -0.039 38.493 38.460 0.120 0.000 0.969 111 Y HN -0.097 nan 8.280 nan 0.000 0.492 112 K N -0.419 120.118 120.400 0.230 0.000 2.211 112 K HA -0.219 4.094 4.320 -0.011 0.000 0.203 112 K C 1.866 178.430 176.600 -0.060 0.000 1.050 112 K CA 1.695 58.051 56.287 0.115 0.000 0.945 112 K CB -0.289 32.286 32.500 0.125 0.000 0.732 112 K HN 0.262 nan 8.250 nan 0.000 0.451 113 E N 1.858 122.003 120.200 -0.092 0.000 2.072 113 E HA -0.169 4.174 4.350 -0.011 0.000 0.191 113 E C 2.154 178.612 176.600 -0.237 0.000 0.985 113 E CA 1.316 57.636 56.400 -0.132 0.000 0.801 113 E CB -0.051 29.583 29.700 -0.109 0.000 0.750 113 E HN 0.428 nan 8.360 nan 0.000 0.452 114 R N -1.395 118.880 120.500 -0.376 0.000 2.066 114 R HA -0.069 4.264 4.340 -0.011 0.000 0.232 114 R C 1.630 177.464 176.300 -0.777 0.000 1.131 114 R CA 1.684 57.394 56.100 -0.650 0.000 0.955 114 R CB -0.281 29.434 30.300 -0.975 0.000 0.851 114 R HN 0.226 nan 8.270 nan 0.000 0.432 115 F N -0.921 118.698 119.950 -0.553 0.000 2.656 115 F HA 0.368 4.888 4.527 -0.013 0.000 0.291 115 F C 1.480 176.825 175.800 -0.758 0.000 1.122 115 F CA 0.631 58.156 58.000 -0.793 0.000 1.427 115 F CB 0.519 38.721 39.000 -1.330 0.000 1.125 115 F HN 0.325 nan 8.300 nan 0.000 0.583 116 G N 1.001 109.604 108.800 -0.329 0.000 2.160 116 G HA2 -0.280 3.673 3.960 -0.011 0.000 0.244 116 G HA3 -0.280 3.673 3.960 -0.011 0.000 0.244 116 G C -0.099 174.821 174.900 0.033 0.000 1.022 116 G CA 0.343 45.372 45.100 -0.118 0.000 0.741 116 G HN 0.467 nan 8.290 nan 0.000 0.508 117 F N -3.092 116.975 119.950 0.194 0.000 2.713 117 F HA 0.811 5.332 4.527 -0.011 0.000 0.311 117 F C -2.815 173.157 175.800 0.288 0.000 1.141 117 F CA -2.919 55.195 58.000 0.191 0.000 0.939 117 F CB 0.511 39.598 39.000 0.144 0.000 1.325 117 F HN -0.024 nan 8.300 nan 0.000 0.453 118 P HA 0.162 nan 4.420 nan 0.000 0.274 118 P C -0.975 176.481 177.300 0.260 0.000 1.237 118 P CA -0.108 63.183 63.100 0.319 0.000 0.793 118 P CB 0.569 32.381 31.700 0.187 0.000 0.977 119 F N 2.251 122.055 119.950 -0.244 0.000 2.472 119 F HA 0.286 4.807 4.527 -0.010 0.000 0.364 119 F C -0.728 174.881 175.800 -0.319 0.000 1.090 119 F CA 0.106 57.684 58.000 -0.705 0.000 1.188 119 F CB 0.190 38.621 39.000 -0.947 0.000 1.105 119 F HN -0.060 nan 8.300 nan 0.000 0.536 120 V N 8.733 128.088 119.914 -0.931 0.000 2.540 120 V HA 0.521 4.634 4.120 -0.011 0.000 0.302 120 V C -0.501 175.019 176.094 -0.956 0.000 1.035 120 V CA -0.888 60.953 62.300 -0.764 0.000 0.873 120 V CB 1.652 33.121 31.823 -0.590 0.000 0.992 120 V HN 0.780 nan 8.190 nan 0.000 0.428 121 I N 3.609 123.768 120.570 -0.685 0.000 2.722 121 I HA 0.446 4.609 4.170 -0.011 0.000 0.295 121 I C -0.138 175.849 176.117 -0.216 0.000 1.161 121 I CA -0.480 60.552 61.300 -0.446 0.000 1.032 121 I CB 1.692 39.484 38.000 -0.345 0.000 1.244 121 I HN 0.781 nan 8.210 nan 0.000 0.421 122 C N 7.183 126.397 119.300 -0.144 0.000 2.665 122 C HA 0.303 4.756 4.460 -0.011 0.000 0.397 122 C C 1.746 176.713 174.990 -0.039 0.000 1.395 122 C CA 0.416 59.388 59.018 -0.076 0.000 1.462 122 C CB -1.116 26.593 27.740 -0.053 0.000 2.323 122 C HN 0.895 nan 8.230 nan 0.000 0.617 123 A N 5.861 128.666 122.820 -0.025 0.000 1.933 123 A HA -0.113 4.200 4.320 -0.011 0.000 0.218 123 A C 2.422 180.010 177.584 0.007 0.000 1.175 123 A CA 1.135 53.172 52.037 0.001 0.000 0.628 123 A CB -0.335 18.672 19.000 0.011 0.000 0.814 123 A HN 0.900 nan 8.150 nan 0.000 0.444 124 R N -0.722 119.781 120.500 0.004 0.000 2.237 124 R HA 0.083 4.416 4.340 -0.011 0.000 0.219 124 R C 1.135 177.438 176.300 0.005 0.000 1.080 124 R CA 0.747 56.851 56.100 0.007 0.000 0.995 124 R CB -0.252 30.053 30.300 0.008 0.000 0.875 124 R HN 0.505 nan 8.270 nan 0.000 0.462 125 L N -0.246 120.978 121.223 0.001 0.000 2.607 125 L HA 0.124 4.457 4.340 -0.011 0.000 0.228 125 L C -0.434 176.440 176.870 0.007 0.000 1.123 125 L CA 0.110 54.951 54.840 0.001 0.000 0.890 125 L CB 0.084 42.140 42.059 -0.005 0.000 1.103 125 L HN 0.065 nan 8.230 nan 0.000 0.468 126 N N -0.087 118.620 118.700 0.012 0.000 2.229 126 N HA 0.254 4.987 4.740 -0.011 0.000 0.298 126 N C -0.837 174.688 175.510 0.026 0.000 1.114 126 N CA -0.739 52.325 53.050 0.023 0.000 0.776 126 N CB 1.264 39.771 38.487 0.034 0.000 1.501 126 N HN -0.004 nan 8.380 nan 0.000 0.474 127 N N -0.298 118.419 118.700 0.028 0.000 2.478 127 N HA 0.232 4.965 4.740 -0.011 0.000 0.275 127 N C 0.739 176.269 175.510 0.035 0.000 1.221 127 N CA -0.728 52.339 53.050 0.028 0.000 0.979 127 N CB 0.823 39.324 38.487 0.023 0.000 1.202 127 N HN 0.524 nan 8.380 nan 0.000 0.564 128 K N -0.533 119.887 120.400 0.033 0.000 2.052 128 K HA -0.275 4.039 4.320 -0.011 0.000 0.215 128 K C 1.648 178.270 176.600 0.036 0.000 1.053 128 K CA 2.206 58.514 56.287 0.036 0.000 0.934 128 K CB -0.726 31.794 32.500 0.035 0.000 0.717 128 K HN 0.626 nan 8.250 nan 0.000 0.450 129 A N 1.130 123.971 122.820 0.035 0.000 1.898 129 A HA -0.168 4.145 4.320 -0.011 0.000 0.216 129 A C 1.742 179.347 177.584 0.035 0.000 1.181 129 A CA 1.884 53.942 52.037 0.035 0.000 0.620 129 A CB -0.537 18.482 19.000 0.031 0.000 0.819 129 A HN 0.467 nan 8.150 nan 0.000 0.442 130 D N 0.130 120.552 120.400 0.037 0.000 2.144 130 D HA -0.117 4.516 4.640 -0.011 0.000 0.199 130 D C 1.874 178.209 176.300 0.057 0.000 0.984 130 D CA 1.073 55.099 54.000 0.043 0.000 0.834 130 D CB -0.318 40.507 40.800 0.042 0.000 0.955 130 D HN 0.528 nan 8.370 nan 0.000 0.465 131 I N 0.707 121.313 120.570 0.061 0.000 2.163 131 I HA -0.256 3.907 4.170 -0.011 0.000 0.243 131 I C 2.466 178.573 176.117 -0.017 0.000 1.085 131 I CA 0.787 62.136 61.300 0.082 0.000 1.347 131 I CB -0.218 37.835 38.000 0.088 0.000 1.044 131 I HN -0.108 nan 8.210 nan 0.000 0.408 132 V N 0.753 120.645 119.914 -0.037 0.000 2.343 132 V HA -0.288 3.825 4.120 -0.011 0.000 0.247 132 V C 2.599 178.659 176.094 -0.056 0.000 1.051 132 V CA 2.020 64.269 62.300 -0.085 0.000 1.036 132 V CB -0.873 30.947 31.823 -0.005 0.000 0.654 132 V HN 0.431 nan 8.190 nan 0.000 0.451 133 R N -0.292 120.208 120.500 0.000 0.000 2.081 133 R HA -0.179 4.154 4.340 -0.011 0.000 0.235 133 R C 2.414 178.729 176.300 0.025 0.000 1.131 133 R CA 1.604 57.716 56.100 0.020 0.000 0.960 133 R CB -0.181 30.139 30.300 0.034 0.000 0.856 133 R HN 0.505 nan 8.270 nan 0.000 0.436 134 Q N 0.497 120.325 119.800 0.047 0.000 2.079 134 Q HA -0.149 4.184 4.340 -0.011 0.000 0.200 134 Q C 2.344 178.396 176.000 0.087 0.000 0.974 134 Q CA 1.132 57.005 55.803 0.116 0.000 0.840 134 Q CB -0.182 28.684 28.738 0.214 0.000 0.898 134 Q HN 0.405 nan 8.270 nan 0.000 0.430 135 L N 0.590 121.689 121.223 -0.206 0.000 1.990 135 L HA -0.263 4.071 4.340 -0.011 0.000 0.213 135 L C 2.471 179.277 176.870 -0.106 0.000 1.072 135 L CA 1.472 55.996 54.840 -0.527 0.000 0.755 135 L CB -0.342 41.239 42.059 -0.798 0.000 0.889 135 L HN 0.145 nan 8.230 nan 0.000 0.432 136 S N -1.060 114.601 115.700 -0.066 0.000 2.382 136 S HA -0.200 4.263 4.470 -0.011 0.000 0.228 136 S C 1.811 176.449 174.600 0.063 0.000 1.027 136 S CA 1.194 59.398 58.200 0.007 0.000 0.991 136 S CB -0.188 63.017 63.200 0.009 0.000 0.823 136 S HN 0.336 nan 8.310 nan 0.000 0.469 137 E N 1.338 121.583 120.200 0.075 0.000 2.072 137 E HA 0.042 4.386 4.350 -0.011 0.000 0.190 137 E C 2.161 178.847 176.600 0.142 0.000 0.982 137 E CA 1.021 57.478 56.400 0.095 0.000 0.803 137 E CB -0.070 29.682 29.700 0.087 0.000 0.755 137 E HN 0.331 nan 8.360 nan 0.000 0.453 138 R N -0.451 120.172 120.500 0.205 0.000 2.193 138 R HA -0.001 4.332 4.340 -0.011 0.000 0.213 138 R C 1.826 178.348 176.300 0.370 0.000 1.055 138 R CA 0.160 56.424 56.100 0.273 0.000 0.995 138 R CB -0.141 30.380 30.300 0.369 0.000 0.893 138 R HN 0.117 nan 8.270 nan 0.000 0.459 139 L N 1.434 122.865 121.223 0.346 0.000 2.261 139 L HA -0.173 4.160 4.340 -0.011 0.000 0.216 139 L C 1.175 178.150 176.870 0.175 0.000 1.114 139 L CA 1.822 56.836 54.840 0.289 0.000 0.777 139 L CB -0.179 41.969 42.059 0.149 0.000 0.910 139 L HN 0.030 nan 8.230 nan 0.000 0.440 140 K N -1.149 119.350 120.400 0.165 0.000 2.379 140 K HA 0.061 4.374 4.320 -0.011 0.000 0.194 140 K C 0.455 177.139 176.600 0.139 0.000 1.031 140 K CA -0.322 56.028 56.287 0.105 0.000 1.037 140 K CB 0.097 32.642 32.500 0.076 0.000 0.824 140 K HN 0.250 nan 8.250 nan 0.000 0.516 141 N N 2.323 121.161 118.700 0.229 0.000 2.453 141 N HA -0.019 4.714 4.740 -0.011 0.000 0.253 141 N C -0.075 175.595 175.510 0.267 0.000 1.252 141 N CA 0.157 53.335 53.050 0.212 0.000 0.917 141 N CB 0.608 39.195 38.487 0.167 0.000 1.117 141 N HN 0.122 nan 8.380 nan 0.000 0.442 142 R N 1.464 122.068 120.500 0.174 0.000 2.641 142 R HA 0.077 4.410 4.340 -0.011 0.000 0.269 142 R C 1.031 177.476 176.300 0.242 0.000 1.074 142 R CA -0.110 56.086 56.100 0.161 0.000 1.133 142 R CB 0.634 30.989 30.300 0.092 0.000 1.029 142 R HN 0.564 nan 8.270 nan 0.000 0.488 143 R N 0.347 120.996 120.500 0.249 0.000 2.091 143 R HA -0.144 4.189 4.340 -0.011 0.000 0.238 143 R C 2.100 178.516 176.300 0.192 0.000 1.136 143 R CA 2.347 58.629 56.100 0.303 0.000 0.959 143 R CB -0.474 29.965 30.300 0.231 0.000 0.856 143 R HN 0.849 nan 8.270 nan 0.000 0.437 144 T N -1.005 113.626 114.554 0.128 0.000 2.737 144 T HA -0.046 4.297 4.350 -0.011 0.000 0.265 144 T C 2.167 176.907 174.700 0.067 0.000 1.038 144 T CA 1.064 63.217 62.100 0.089 0.000 1.144 144 T CB -0.296 68.610 68.868 0.065 0.000 0.866 144 T HN 0.259 nan 8.240 nan 0.000 0.434 145 A N 1.704 124.564 122.820 0.066 0.000 1.933 145 A HA -0.052 4.261 4.320 -0.011 0.000 0.218 145 A C 2.312 179.911 177.584 0.024 0.000 1.175 145 A CA 1.952 54.017 52.037 0.046 0.000 0.628 145 A CB -0.854 18.177 19.000 0.053 0.000 0.814 145 A HN 0.564 nan 8.150 nan 0.000 0.444 146 E N -0.284 119.923 120.200 0.012 0.000 2.106 146 E HA -0.148 4.195 4.350 -0.011 0.000 0.192 146 E C 1.757 178.337 176.600 -0.032 0.000 0.984 146 E CA 1.095 57.438 56.400 -0.095 0.000 0.806 146 E CB -0.400 29.005 29.700 -0.492 0.000 0.750 146 E HN 0.393 nan 8.360 nan 0.000 0.458 147 L N 0.950 122.196 121.223 0.039 0.000 2.042 147 L HA -0.160 4.173 4.340 -0.011 0.000 0.210 147 L C 2.218 179.031 176.870 -0.095 0.000 1.076 147 L CA 2.257 57.068 54.840 -0.048 0.000 0.749 147 L CB -0.748 41.307 42.059 -0.007 0.000 0.893 147 L HN 0.174 nan 8.230 nan 0.000 0.432 148 E N -1.139 119.040 120.200 -0.035 0.000 2.051 148 E HA -0.262 4.082 4.350 -0.011 0.000 0.192 148 E C 2.408 178.984 176.600 -0.039 0.000 0.991 148 E CA 1.714 58.101 56.400 -0.021 0.000 0.799 148 E CB -0.799 28.910 29.700 0.015 0.000 0.748 148 E HN 0.637 nan 8.360 nan 0.000 0.449 149 C N 0.066 119.343 119.300 -0.038 0.000 2.413 149 C HA -0.081 4.372 4.460 -0.011 0.000 0.276 149 C C 2.795 177.728 174.990 -0.096 0.000 1.236 149 C CA 1.638 60.629 59.018 -0.045 0.000 1.735 149 C CB -1.376 26.351 27.740 -0.023 0.000 2.031 149 C HN 0.573 nan 8.230 nan 0.000 0.474 150 A N 0.408 123.151 122.820 -0.129 0.000 1.902 150 A HA -0.030 4.283 4.320 -0.011 0.000 0.217 150 A C 2.087 179.527 177.584 -0.240 0.000 1.181 150 A CA 1.806 53.716 52.037 -0.211 0.000 0.623 150 A CB -0.583 18.283 19.000 -0.222 0.000 0.818 150 A HN 0.576 nan 8.150 nan 0.000 0.443 151 I N 0.200 120.643 120.570 -0.211 0.000 2.394 151 I HA -0.147 4.017 4.170 -0.011 0.000 0.251 151 I C 2.281 178.320 176.117 -0.130 0.000 1.136 151 I CA 1.155 62.339 61.300 -0.194 0.000 1.425 151 I CB -1.306 36.571 38.000 -0.204 0.000 1.079 151 I HN 0.337 nan 8.210 nan 0.000 0.425 152 E N 0.820 120.968 120.200 -0.087 0.000 2.077 152 E HA -0.204 4.139 4.350 -0.011 0.000 0.193 152 E C 2.017 178.573 176.600 -0.074 0.000 0.989 152 E CA 0.967 57.339 56.400 -0.045 0.000 0.800 152 E CB -0.153 29.533 29.700 -0.024 0.000 0.746 152 E HN 0.454 nan 8.360 nan 0.000 0.452 153 E N 0.563 120.689 120.200 -0.123 0.000 2.085 153 E HA -0.119 4.224 4.350 -0.011 0.000 0.194 153 E C 2.390 178.900 176.600 -0.150 0.000 0.994 153 E CA 0.580 56.889 56.400 -0.151 0.000 0.801 153 E CB -0.491 29.069 29.700 -0.234 0.000 0.743 153 E HN 0.097 nan 8.360 nan 0.000 0.453 154 V N 1.899 121.702 119.914 -0.185 0.000 2.324 154 V HA -0.283 3.831 4.120 -0.011 0.000 0.250 154 V C 2.302 178.369 176.094 -0.044 0.000 1.060 154 V CA 1.964 64.181 62.300 -0.139 0.000 1.042 154 V CB -0.428 31.306 31.823 -0.147 0.000 0.650 154 V HN 0.254 nan 8.190 nan 0.000 0.450 155 K N -0.164 120.211 120.400 -0.042 0.000 2.097 155 K HA -0.170 4.143 4.320 -0.011 0.000 0.205 155 K C 2.226 178.830 176.600 0.006 0.000 1.050 155 K CA 1.261 57.546 56.287 -0.003 0.000 0.938 155 K CB -0.205 32.304 32.500 0.015 0.000 0.718 155 K HN 0.465 nan 8.250 nan 0.000 0.442 156 K N 0.861 121.255 120.400 -0.011 0.000 2.025 156 K HA -0.077 4.236 4.320 -0.011 0.000 0.207 156 K C 2.129 178.734 176.600 0.008 0.000 1.049 156 K CA 1.185 57.471 56.287 -0.003 0.000 0.933 156 K CB -0.176 32.312 32.500 -0.020 0.000 0.714 156 K HN 0.068 nan 8.250 nan 0.000 0.438 157 I N 0.938 121.507 120.570 -0.003 0.000 2.163 157 I HA -0.402 3.761 4.170 -0.011 0.000 0.243 157 I C 2.805 178.943 176.117 0.035 0.000 1.085 157 I CA 0.995 62.306 61.300 0.017 0.000 1.347 157 I CB -0.404 37.614 38.000 0.029 0.000 1.044 157 I HN 0.367 nan 8.210 nan 0.000 0.408 158 C N 0.261 119.583 119.300 0.037 0.000 2.432 158 C HA -0.173 4.280 4.460 -0.011 0.000 0.277 158 C C 3.259 178.273 174.990 0.040 0.000 1.249 158 C CA 1.729 60.767 59.018 0.034 0.000 1.725 158 C CB -0.889 26.868 27.740 0.028 0.000 2.028 158 C HN 0.497 nan 8.230 nan 0.000 0.477 159 S N 0.728 116.462 115.700 0.058 0.000 2.365 159 S HA -0.170 4.293 4.470 -0.011 0.000 0.225 159 S C 1.668 176.376 174.600 0.179 0.000 1.039 159 S CA 1.975 60.248 58.200 0.122 0.000 1.033 159 S CB -0.467 62.803 63.200 0.117 0.000 0.887 159 S HN 0.674 nan 8.310 nan 0.000 0.447 160 L N 0.761 122.049 121.223 0.108 0.000 2.046 160 L HA -0.109 4.224 4.340 -0.011 0.000 0.208 160 L C 2.761 179.682 176.870 0.085 0.000 1.077 160 L CA 1.251 56.151 54.840 0.100 0.000 0.747 160 L CB -0.402 41.687 42.059 0.051 0.000 0.896 160 L HN 0.224 nan 8.230 nan 0.000 0.432 161 R N -0.137 120.393 120.500 0.051 0.000 2.083 161 R HA -0.184 4.149 4.340 -0.011 0.000 0.237 161 R C 2.317 178.627 176.300 0.018 0.000 1.137 161 R CA 1.377 57.492 56.100 0.027 0.000 0.951 161 R CB -0.556 29.754 30.300 0.016 0.000 0.851 161 R HN 0.298 nan 8.270 nan 0.000 0.434 162 L N -0.180 121.048 121.223 0.007 0.000 2.042 162 L HA -0.233 4.100 4.340 -0.011 0.000 0.210 162 L C 2.298 179.089 176.870 -0.131 0.000 1.076 162 L CA 1.302 56.110 54.840 -0.054 0.000 0.749 162 L CB -0.442 41.522 42.059 -0.159 0.000 0.893 162 L HN 0.352 nan 8.230 nan 0.000 0.432 163 H N -1.709 117.378 119.070 0.029 0.000 2.555 163 H HA 0.050 4.599 4.556 -0.011 0.000 0.269 163 H C 2.258 177.591 175.328 0.010 0.000 0.988 163 H CA 0.736 56.797 56.048 0.021 0.000 1.178 163 H CB 0.373 30.142 29.762 0.013 0.000 1.373 163 H HN 0.280 nan 8.280 nan 0.000 0.588 164 S N 0.121 115.865 115.700 0.074 0.000 2.501 164 S HA 0.090 4.554 4.470 -0.011 0.000 0.220 164 S C 1.241 175.834 174.600 -0.011 0.000 0.997 164 S CA -0.084 58.135 58.200 0.031 0.000 0.919 164 S CB 0.467 63.678 63.200 0.017 0.000 0.778 164 S HN 0.159 nan 8.310 nan 0.000 0.523 165 I N 0.000 120.548 120.570 -0.037 0.000 2.984 165 I HA 0.000 4.163 4.170 -0.011 0.000 0.288 165 I CA 0.000 61.240 61.300 -0.100 0.000 1.566 165 I CB 0.000 37.887 38.000 -0.188 0.000 1.214 165 I HN 0.000 nan 8.210 nan 0.000 0.494