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 2h00_1_A DATA FIRST_RESID 5 DATA SEQUENCE VSLNFKDPEA VRALTCTLLR EDFGLSIDIP LERLIPTVPL RLNYIHWVED DATA SEQUENCE LIGHQDSDKS TLRRGIDIGT GASCIYPLLG ATLNGWYFLA TEVDDMCFNY DATA SEQUENCE AKKNVEQNNL SDLIKVVKVP QKTLLMDALK EESEIIYDFC MCNPPFFXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXGITEIMAE GGELEFVKRI IHDSLQLKKR DATA SEQUENCE LRWYSCMLGK KCSLAPLKEE LRIQGVPKVT YTEFCQGRTM RWALAWSFYD 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.033 176.094 -0.102 0.000 1.182 5 V CA 0.000 62.258 62.300 -0.069 0.000 1.235 5 V CB 0.000 31.784 31.823 -0.065 0.000 1.184 6 S N 3.979 119.605 115.700 -0.124 0.000 2.558 6 S HA 0.202 4.672 4.470 0.001 0.000 0.291 6 S C 0.918 175.364 174.600 -0.256 0.000 1.306 6 S CA 0.164 58.269 58.200 -0.159 0.000 1.056 6 S CB 0.342 63.448 63.200 -0.157 0.000 0.836 6 S HN 0.600 nan 8.310 nan 0.000 0.504 7 L N 3.633 124.723 121.223 -0.222 0.000 2.558 7 L HA 0.193 4.534 4.340 0.001 0.000 0.225 7 L C 1.348 178.010 176.870 -0.346 0.000 1.128 7 L CA 0.117 54.799 54.840 -0.264 0.000 0.868 7 L CB -0.392 41.603 42.059 -0.107 0.000 1.006 7 L HN 0.695 nan 8.230 nan 0.000 0.454 8 N N -0.125 118.397 118.700 -0.298 0.000 2.408 8 N HA 0.050 4.790 4.740 0.001 0.000 0.257 8 N C 0.292 175.624 175.510 -0.297 0.000 1.064 8 N CA -0.412 52.520 53.050 -0.196 0.000 0.952 8 N CB 0.660 39.088 38.487 -0.100 0.000 1.093 8 N HN -0.037 nan 8.380 nan 0.000 0.490 9 F N 2.805 122.749 119.950 -0.010 0.000 2.802 9 F HA 0.121 4.648 4.527 0.001 0.000 0.300 9 F C 1.893 177.687 175.800 -0.011 0.000 1.168 9 F CA 0.388 58.381 58.000 -0.012 0.000 1.433 9 F CB 0.194 39.185 39.000 -0.013 0.000 1.115 9 F HN 0.528 nan 8.300 nan 0.000 0.582 10 K N -0.315 120.137 120.400 0.086 0.000 2.362 10 K HA -0.077 4.243 4.320 0.001 0.000 0.200 10 K C -0.122 176.483 176.600 0.009 0.000 1.046 10 K CA 0.611 56.926 56.287 0.047 0.000 0.952 10 K CB -0.162 32.356 32.500 0.031 0.000 0.753 10 K HN 0.099 nan 8.250 nan 0.000 0.466 11 D N 1.128 121.505 120.400 -0.038 0.000 2.317 11 D HA 0.062 4.702 4.640 0.001 0.000 0.252 11 D C -1.826 174.448 176.300 -0.042 0.000 1.174 11 D CA -1.983 51.985 54.000 -0.053 0.000 0.866 11 D CB 1.452 42.196 40.800 -0.094 0.000 1.127 11 D HN -0.167 nan 8.370 nan 0.000 0.467 12 P HA -0.177 nan 4.420 nan 0.000 0.217 12 P C 1.266 178.549 177.300 -0.029 0.000 1.148 12 P CA 0.920 64.011 63.100 -0.016 0.000 0.828 12 P CB 0.450 32.139 31.700 -0.018 0.000 0.783 13 E N -0.271 119.901 120.200 -0.047 0.000 2.118 13 E HA -0.221 4.129 4.350 0.001 0.000 0.195 13 E C 1.826 178.384 176.600 -0.071 0.000 0.992 13 E CA 1.333 57.701 56.400 -0.054 0.000 0.804 13 E CB -0.411 29.254 29.700 -0.059 0.000 0.741 13 E HN 0.116 nan 8.360 nan 0.000 0.458 14 A N 0.484 123.228 122.820 -0.127 0.000 1.872 14 A HA -0.088 4.233 4.320 0.001 0.000 0.214 14 A C 2.407 179.995 177.584 0.007 0.000 1.187 14 A CA 1.266 53.169 52.037 -0.223 0.000 0.614 14 A CB -0.640 17.985 19.000 -0.626 0.000 0.826 14 A HN 0.203 nan 8.150 nan 0.000 0.442 15 V N 0.426 120.398 119.914 0.097 0.000 2.282 15 V HA -0.316 3.804 4.120 0.001 0.000 0.249 15 V C 2.652 178.801 176.094 0.092 0.000 1.057 15 V CA 2.465 64.874 62.300 0.182 0.000 1.032 15 V CB -0.930 30.962 31.823 0.115 0.000 0.645 15 V HN 0.672 nan 8.190 nan 0.000 0.447 16 R N 0.251 120.769 120.500 0.031 0.000 2.091 16 R HA -0.183 4.157 4.340 0.001 0.000 0.238 16 R C 2.298 178.606 176.300 0.014 0.000 1.136 16 R CA 1.742 57.843 56.100 0.002 0.000 0.959 16 R CB -0.462 29.824 30.300 -0.025 0.000 0.856 16 R HN 0.503 nan 8.270 nan 0.000 0.437 17 A N 1.039 123.873 122.820 0.022 0.000 1.902 17 A HA -0.157 4.163 4.320 0.001 0.000 0.217 17 A C 2.038 179.658 177.584 0.059 0.000 1.181 17 A CA 1.275 53.328 52.037 0.026 0.000 0.623 17 A CB -0.578 18.426 19.000 0.007 0.000 0.818 17 A HN 0.406 nan 8.150 nan 0.000 0.443 18 L N -0.525 120.773 121.223 0.125 0.000 2.005 18 L HA -0.096 4.244 4.340 0.001 0.000 0.207 18 L C 2.416 179.314 176.870 0.047 0.000 1.072 18 L CA 2.853 57.771 54.840 0.130 0.000 0.744 18 L CB -1.133 41.065 42.059 0.232 0.000 0.895 18 L HN 0.322 nan 8.230 nan 0.000 0.433 19 T N -0.997 113.579 114.554 0.036 0.000 2.699 19 T HA -0.235 4.115 4.350 0.001 0.000 0.268 19 T C 1.907 176.610 174.700 0.005 0.000 1.036 19 T CA 1.882 63.986 62.100 0.006 0.000 1.147 19 T CB -0.604 68.258 68.868 -0.011 0.000 0.862 19 T HN 0.541 nan 8.240 nan 0.000 0.446 20 C N 0.996 120.300 119.300 0.006 0.000 2.467 20 C HA 0.012 4.473 4.460 0.001 0.000 0.279 20 C C 3.025 178.018 174.990 0.005 0.000 1.347 20 C CA 0.686 59.706 59.018 0.004 0.000 1.748 20 C CB -1.227 26.513 27.740 -0.000 0.000 1.977 20 C HN 0.594 nan 8.230 nan 0.000 0.501 21 T N 1.439 115.996 114.554 0.006 0.000 2.737 21 T HA -0.100 4.250 4.350 0.001 0.000 0.265 21 T C 1.709 176.393 174.700 -0.025 0.000 1.038 21 T CA 1.061 63.159 62.100 -0.004 0.000 1.144 21 T CB -0.314 68.558 68.868 0.006 0.000 0.866 21 T HN 0.223 nan 8.240 nan 0.000 0.434 22 L N 0.834 122.040 121.223 -0.028 0.000 2.013 22 L HA -0.047 4.294 4.340 0.001 0.000 0.212 22 L C 2.346 179.172 176.870 -0.073 0.000 1.073 22 L CA 1.540 56.342 54.840 -0.064 0.000 0.753 22 L CB -0.860 41.174 42.059 -0.042 0.000 0.890 22 L HN 0.269 nan 8.230 nan 0.000 0.432 23 L N -1.509 119.724 121.223 0.016 0.000 2.046 23 L HA -0.231 4.110 4.340 0.001 0.000 0.208 23 L C 2.732 179.637 176.870 0.059 0.000 1.077 23 L CA 1.188 56.097 54.840 0.115 0.000 0.747 23 L CB -0.415 41.705 42.059 0.102 0.000 0.896 23 L HN 0.224 nan 8.230 nan 0.000 0.432 24 R N -0.035 120.471 120.500 0.011 0.000 2.070 24 R HA -0.177 4.163 4.340 0.001 0.000 0.233 24 R C 2.214 178.487 176.300 -0.045 0.000 1.137 24 R CA 1.672 57.769 56.100 -0.005 0.000 0.945 24 R CB -0.367 29.929 30.300 -0.007 0.000 0.845 24 R HN 0.438 nan 8.270 nan 0.000 0.430 25 E N 0.388 120.539 120.200 -0.080 0.000 2.031 25 E HA -0.179 4.171 4.350 0.001 0.000 0.193 25 E C 1.543 178.023 176.600 -0.200 0.000 0.994 25 E CA 1.362 57.693 56.400 -0.115 0.000 0.800 25 E CB -0.046 29.589 29.700 -0.109 0.000 0.752 25 E HN 0.379 nan 8.360 nan 0.000 0.447 26 D N -0.775 119.404 120.400 -0.368 0.000 2.249 26 D HA -0.042 4.598 4.640 0.001 0.000 0.205 26 D C 1.101 176.987 176.300 -0.689 0.000 0.962 26 D CA 0.904 54.503 54.000 -0.668 0.000 0.860 26 D CB 0.169 40.292 40.800 -1.128 0.000 0.955 26 D HN 0.173 nan 8.370 nan 0.000 0.505 27 F N -0.757 119.175 119.950 -0.030 0.000 2.817 27 F HA 0.306 4.833 4.527 0.001 0.000 0.333 27 F C 1.555 177.338 175.800 -0.028 0.000 1.085 27 F CA -0.254 57.726 58.000 -0.033 0.000 1.170 27 F CB 0.224 39.198 39.000 -0.043 0.000 1.066 27 F HN -0.080 nan 8.300 nan 0.000 0.564 28 G N 2.003 110.857 108.800 0.091 0.000 2.283 28 G HA2 -0.309 3.651 3.960 0.001 0.000 0.280 28 G HA3 -0.309 3.651 3.960 0.001 0.000 0.280 28 G C -0.121 174.821 174.900 0.069 0.000 1.029 28 G CA 0.081 45.217 45.100 0.060 0.000 0.840 28 G HN 0.311 nan 8.290 nan 0.000 0.505 29 L N 0.615 121.896 121.223 0.096 0.000 2.272 29 L HA 0.587 4.927 4.340 0.001 0.000 0.289 29 L C 0.526 177.418 176.870 0.038 0.000 1.032 29 L CA -0.480 54.397 54.840 0.061 0.000 0.810 29 L CB 2.006 44.106 42.059 0.069 0.000 1.205 29 L HN 0.146 nan 8.230 nan 0.000 0.422 30 S N 4.913 120.626 115.700 0.020 0.000 2.448 30 S HA 0.639 5.110 4.470 0.001 0.000 0.320 30 S C -0.401 174.206 174.600 0.010 0.000 1.071 30 S CA -0.627 57.581 58.200 0.014 0.000 1.113 30 S CB 0.227 63.434 63.200 0.011 0.000 0.972 30 S HN 0.457 nan 8.310 nan 0.000 0.465 31 I N 1.314 121.889 120.570 0.009 0.000 2.693 31 I HA 0.762 4.932 4.170 0.001 0.000 0.303 31 I C -1.005 175.125 176.117 0.021 0.000 1.025 31 I CA -0.915 60.391 61.300 0.010 0.000 1.086 31 I CB 2.082 40.077 38.000 -0.009 0.000 1.268 31 I HN 0.330 nan 8.210 nan 0.000 0.440 32 D N 5.844 126.276 120.400 0.054 0.000 2.425 32 D HA 0.628 5.268 4.640 0.001 0.000 0.240 32 D C -0.925 175.416 176.300 0.069 0.000 1.080 32 D CA -0.397 53.656 54.000 0.089 0.000 0.836 32 D CB 1.387 42.280 40.800 0.155 0.000 1.125 32 D HN 0.704 nan 8.370 nan 0.000 0.525 33 I N 0.621 121.141 120.570 -0.083 0.000 2.686 33 I HA 0.682 4.853 4.170 0.001 0.000 0.295 33 I C -2.774 173.126 176.117 -0.361 0.000 1.114 33 I CA -2.489 58.617 61.300 -0.324 0.000 1.038 33 I CB 2.624 40.493 38.000 -0.219 0.000 1.238 33 I HN 0.087 nan 8.210 nan 0.000 0.420 34 P HA 0.320 nan 4.420 nan 0.000 0.284 34 P C 0.411 177.590 177.300 -0.202 0.000 1.253 34 P CA -0.506 62.386 63.100 -0.347 0.000 0.800 34 P CB 1.961 33.403 31.700 -0.430 0.000 0.961 35 L N 1.293 122.451 121.223 -0.108 0.000 2.456 35 L HA -0.143 4.197 4.340 0.001 0.000 0.224 35 L C 1.856 178.689 176.870 -0.061 0.000 1.148 35 L CA 1.224 56.020 54.840 -0.073 0.000 0.825 35 L CB -0.740 41.293 42.059 -0.044 0.000 0.937 35 L HN 0.349 nan 8.230 nan 0.000 0.450 36 E N -0.227 119.935 120.200 -0.063 0.000 2.268 36 E HA -0.028 4.323 4.350 0.001 0.000 0.195 36 E C 0.487 177.062 176.600 -0.042 0.000 0.995 36 E CA 0.715 57.094 56.400 -0.036 0.000 0.836 36 E CB 0.176 29.869 29.700 -0.013 0.000 0.763 36 E HN 0.250 nan 8.360 nan 0.000 0.491 37 R N 0.033 120.484 120.500 -0.082 0.000 2.892 37 R HA 0.313 4.654 4.340 0.001 0.000 0.265 37 R C -0.456 175.791 176.300 -0.089 0.000 1.025 37 R CA -1.379 54.673 56.100 -0.079 0.000 0.982 37 R CB 0.635 30.878 30.300 -0.095 0.000 1.185 37 R HN 0.043 nan 8.270 nan 0.000 0.484 38 L N 2.236 123.408 121.223 -0.086 0.000 2.601 38 L HA 0.012 4.353 4.340 0.001 0.000 0.277 38 L C -0.386 176.422 176.870 -0.103 0.000 1.219 38 L CA 0.757 55.541 54.840 -0.094 0.000 0.915 38 L CB 0.087 42.075 42.059 -0.117 0.000 1.160 38 L HN 0.321 nan 8.230 nan 0.000 0.494 39 I N 8.198 128.716 120.570 -0.087 0.000 2.291 39 I HA 0.294 4.465 4.170 0.001 0.000 0.290 39 I C -1.811 174.254 176.117 -0.086 0.000 1.050 39 I CA -1.953 59.297 61.300 -0.083 0.000 1.245 39 I CB 0.365 38.332 38.000 -0.055 0.000 1.405 39 I HN 0.581 nan 8.210 nan 0.000 0.478 40 P HA 0.173 nan 4.420 nan 0.000 0.272 40 P C -0.314 176.930 177.300 -0.093 0.000 1.223 40 P CA -0.094 62.929 63.100 -0.128 0.000 0.784 40 P CB 0.693 32.279 31.700 -0.190 0.000 0.923 41 T N -1.771 112.730 114.554 -0.087 0.000 2.824 41 T HA 0.299 4.649 4.350 0.001 0.000 0.280 41 T C 1.175 175.831 174.700 -0.074 0.000 0.995 41 T CA -0.757 61.303 62.100 -0.066 0.000 1.009 41 T CB 0.943 69.780 68.868 -0.052 0.000 0.955 41 T HN 0.059 nan 8.240 nan 0.000 0.452 42 V N 3.347 123.230 119.914 -0.052 0.000 2.323 42 V HA 0.006 4.126 4.120 0.001 0.000 0.244 42 V C -0.583 175.492 176.094 -0.031 0.000 1.041 42 V CA 0.994 63.274 62.300 -0.032 0.000 1.025 42 V CB -1.499 30.346 31.823 0.037 0.000 0.656 42 V HN 0.677 nan 8.190 nan 0.000 0.451 43 P HA -0.156 nan 4.420 nan 0.000 0.215 43 P C 2.040 179.299 177.300 -0.067 0.000 1.153 43 P CA 1.284 64.365 63.100 -0.032 0.000 0.853 43 P CB -0.034 31.643 31.700 -0.038 0.000 0.788 44 L N -0.827 120.352 121.223 -0.074 0.000 2.093 44 L HA -0.117 4.223 4.340 0.001 0.000 0.208 44 L C 2.198 178.999 176.870 -0.115 0.000 1.085 44 L CA 1.957 56.737 54.840 -0.099 0.000 0.755 44 L CB -0.904 41.129 42.059 -0.044 0.000 0.904 44 L HN -0.034 nan 8.230 nan 0.000 0.435 45 R N -0.206 120.255 120.500 -0.065 0.000 2.096 45 R HA -0.110 4.231 4.340 0.001 0.000 0.235 45 R C 2.222 178.509 176.300 -0.022 0.000 1.127 45 R CA 0.896 57.002 56.100 0.009 0.000 0.968 45 R CB -0.991 29.188 30.300 -0.201 0.000 0.861 45 R HN 0.372 nan 8.270 nan 0.000 0.440 46 L N 1.145 122.286 121.223 -0.138 0.000 2.046 46 L HA -0.181 4.159 4.340 0.001 0.000 0.208 46 L C 1.969 178.615 176.870 -0.372 0.000 1.077 46 L CA 1.150 55.825 54.840 -0.276 0.000 0.747 46 L CB -0.510 41.459 42.059 -0.150 0.000 0.896 46 L HN 0.171 nan 8.230 nan 0.000 0.432 47 N N -0.694 117.829 118.700 -0.295 0.000 2.104 47 N HA -0.257 4.484 4.740 0.001 0.000 0.190 47 N C 1.829 177.032 175.510 -0.512 0.000 1.024 47 N CA 1.396 54.222 53.050 -0.374 0.000 0.853 47 N CB -0.437 37.690 38.487 -0.601 0.000 1.008 47 N HN 0.280 nan 8.380 nan 0.000 0.424 48 Y N 2.154 121.928 120.300 -0.877 0.000 2.163 48 Y HA -0.038 4.512 4.550 0.001 0.000 0.288 48 Y C 2.300 178.116 175.900 -0.139 0.000 1.136 48 Y CA 0.533 58.321 58.100 -0.520 0.000 1.147 48 Y CB -0.608 37.667 38.460 -0.308 0.000 0.987 48 Y HN -0.100 nan 8.280 nan 0.000 0.509 49 I N 0.129 120.628 120.570 -0.118 0.000 2.145 49 I HA -0.396 3.775 4.170 0.001 0.000 0.244 49 I C 2.294 178.370 176.117 -0.068 0.000 1.075 49 I CA 2.136 63.339 61.300 -0.162 0.000 1.332 49 I CB -1.581 36.235 38.000 -0.306 0.000 1.033 49 I HN 0.367 nan 8.210 nan 0.000 0.410 50 H N -1.962 117.133 119.070 0.041 0.000 2.421 50 H HA -0.240 4.317 4.556 0.001 0.000 0.298 50 H C 2.026 177.465 175.328 0.184 0.000 1.087 50 H CA 1.451 57.547 56.048 0.079 0.000 1.330 50 H CB -0.237 29.555 29.762 0.050 0.000 1.388 50 H HN 0.375 nan 8.280 nan 0.000 0.526 51 W N 1.366 122.753 121.300 0.145 0.000 2.388 51 W HA -0.161 4.500 4.660 0.000 0.000 0.294 51 W C 1.961 178.499 176.519 0.031 0.000 1.212 51 W CA 1.027 58.468 57.345 0.159 0.000 1.271 51 W CB -0.601 29.073 29.460 0.357 0.000 1.126 51 W HN -0.081 nan 8.180 nan 0.000 0.535 52 V N 0.820 120.730 119.914 -0.006 0.000 2.287 52 V HA -0.341 3.779 4.120 0.001 0.000 0.248 52 V C 2.155 178.089 176.094 -0.266 0.000 1.053 52 V CA 2.415 64.490 62.300 -0.374 0.000 1.027 52 V CB -1.047 30.395 31.823 -0.635 0.000 0.646 52 V HN 0.165 nan 8.190 nan 0.000 0.447 53 E N 0.125 120.389 120.200 0.107 0.000 2.065 53 E HA -0.292 4.058 4.350 0.001 0.000 0.201 53 E C 2.003 178.609 176.600 0.010 0.000 1.016 53 E CA 1.809 58.326 56.400 0.195 0.000 0.818 53 E CB -0.300 29.555 29.700 0.258 0.000 0.749 53 E HN 0.622 nan 8.360 nan 0.000 0.453 54 D N 0.493 120.868 120.400 -0.041 0.000 2.123 54 D HA -0.147 4.493 4.640 0.001 0.000 0.196 54 D C 2.101 178.231 176.300 -0.284 0.000 0.992 54 D CA 0.858 54.796 54.000 -0.103 0.000 0.833 54 D CB -0.263 40.517 40.800 -0.034 0.000 0.954 54 D HN 0.168 nan 8.370 nan 0.000 0.455 55 L N 0.750 121.629 121.223 -0.572 0.000 2.056 55 L HA -0.082 4.258 4.340 0.001 0.000 0.207 55 L C 2.491 179.053 176.870 -0.513 0.000 1.078 55 L CA 0.857 55.141 54.840 -0.927 0.000 0.749 55 L CB -0.423 40.739 42.059 -1.495 0.000 0.901 55 L HN 0.111 nan 8.230 nan 0.000 0.433 56 I N -2.660 117.730 120.570 -0.300 0.000 3.419 56 I HA 0.330 4.500 4.170 0.001 0.000 0.286 56 I C 0.822 176.926 176.117 -0.022 0.000 1.268 56 I CA 0.385 61.633 61.300 -0.086 0.000 1.414 56 I CB -0.359 37.551 38.000 -0.151 0.000 1.074 56 I HN 0.171 nan 8.210 nan 0.000 0.457 57 G N 1.835 110.627 108.800 -0.015 0.000 2.788 57 G HA2 -0.208 3.752 3.960 0.001 0.000 0.686 57 G HA3 -0.208 3.752 3.960 0.001 0.000 0.686 57 G C -0.580 174.368 174.900 0.080 0.000 1.147 57 G CA -0.238 44.885 45.100 0.038 0.000 0.755 57 G HN 0.685 nan 8.290 nan 0.000 0.634 58 H N 2.003 121.086 119.070 0.022 0.000 2.764 58 H HA 0.368 4.924 4.556 0.001 0.000 0.341 58 H C 0.221 175.565 175.328 0.026 0.000 1.072 58 H CA 0.475 56.542 56.048 0.032 0.000 1.444 58 H CB 0.670 30.447 29.762 0.025 0.000 1.458 58 H HN 0.551 nan 8.280 nan 0.000 0.572 59 Q N 3.996 123.433 119.800 -0.606 0.000 2.293 59 Q HA 0.149 4.489 4.340 0.001 0.000 0.261 59 Q C -0.575 175.063 176.000 -0.603 0.000 0.960 59 Q CA -1.062 54.476 55.803 -0.442 0.000 0.882 59 Q CB 1.668 30.283 28.738 -0.205 0.000 1.275 59 Q HN 0.657 nan 8.270 nan 0.000 0.445 60 D N 0.889 121.105 120.400 -0.307 0.000 2.419 60 D HA -0.090 4.550 4.640 0.001 0.000 0.236 60 D C 0.987 177.227 176.300 -0.099 0.000 1.165 60 D CA 0.345 54.263 54.000 -0.137 0.000 0.882 60 D CB 1.215 41.993 40.800 -0.037 0.000 1.201 60 D HN 0.522 nan 8.370 nan 0.000 0.443 61 S N 1.019 116.695 115.700 -0.041 0.000 2.387 61 S HA -0.210 4.261 4.470 0.001 0.000 0.230 61 S C 1.252 175.838 174.600 -0.022 0.000 1.035 61 S CA 1.771 59.959 58.200 -0.021 0.000 1.014 61 S CB -0.092 63.112 63.200 0.006 0.000 0.836 61 S HN 0.553 nan 8.310 nan 0.000 0.466 62 D N 1.019 121.407 120.400 -0.021 0.000 2.348 62 D HA -0.097 4.543 4.640 0.001 0.000 0.216 62 D C 1.107 177.391 176.300 -0.028 0.000 0.970 62 D CA 0.668 54.657 54.000 -0.019 0.000 0.889 62 D CB -0.372 40.421 40.800 -0.013 0.000 0.912 62 D HN 0.722 nan 8.370 nan 0.000 0.524 63 K N -0.536 119.839 120.400 -0.042 0.000 2.592 63 K HA 0.253 4.574 4.320 0.001 0.000 0.203 63 K C 0.197 176.762 176.600 -0.058 0.000 1.070 63 K CA -0.600 55.658 56.287 -0.048 0.000 1.062 63 K CB 0.577 33.048 32.500 -0.049 0.000 0.814 63 K HN -0.149 nan 8.250 nan 0.000 0.502 64 S N 2.077 117.745 115.700 -0.053 0.000 2.563 64 S HA 0.037 4.507 4.470 0.001 0.000 0.294 64 S C 0.096 174.677 174.600 -0.032 0.000 1.279 64 S CA 0.358 58.532 58.200 -0.042 0.000 1.069 64 S CB 0.187 63.373 63.200 -0.024 0.000 0.828 64 S HN 0.541 nan 8.310 nan 0.000 0.497 65 T N 2.520 117.058 114.554 -0.028 0.000 2.887 65 T HA 0.547 4.897 4.350 0.001 0.000 0.292 65 T C -0.565 174.128 174.700 -0.011 0.000 1.087 65 T CA -1.023 61.055 62.100 -0.036 0.000 1.009 65 T CB 0.950 69.779 68.868 -0.066 0.000 1.203 65 T HN 0.442 nan 8.240 nan 0.000 0.518 66 L N 2.372 123.579 121.223 -0.027 0.000 2.433 66 L HA 0.388 4.728 4.340 0.001 0.000 0.275 66 L C 0.295 177.140 176.870 -0.040 0.000 1.128 66 L CA -0.196 54.644 54.840 -0.000 0.000 0.875 66 L CB -0.127 41.911 42.059 -0.035 0.000 1.171 66 L HN 0.515 nan 8.230 nan 0.000 0.463 67 R N 5.504 126.011 120.500 0.012 0.000 2.490 67 R HA 0.406 4.746 4.340 0.001 0.000 0.280 67 R C -0.467 175.706 176.300 -0.212 0.000 1.077 67 R CA -0.160 55.843 56.100 -0.162 0.000 1.065 67 R CB 0.367 30.470 30.300 -0.328 0.000 1.003 67 R HN 0.644 nan 8.270 nan 0.000 0.470 68 R N 0.115 120.402 120.500 -0.354 0.000 2.575 68 R HA 0.592 4.933 4.340 0.001 0.000 0.293 68 R C -0.250 175.657 176.300 -0.655 0.000 0.983 68 R CA -0.622 55.273 56.100 -0.341 0.000 0.887 68 R CB 2.504 32.544 30.300 -0.433 0.000 1.184 68 R HN 0.823 nan 8.270 nan 0.000 0.445 69 G N 2.080 110.342 108.800 -0.897 0.000 2.725 69 G HA2 0.703 4.663 3.960 0.001 0.000 0.288 69 G HA3 0.703 4.663 3.960 0.001 0.000 0.288 69 G C -1.210 173.258 174.900 -0.720 0.000 1.399 69 G CA -0.621 43.498 45.100 -1.635 0.000 0.859 69 G HN 0.382 nan 8.290 nan 0.000 0.479 70 I N 0.596 120.830 120.570 -0.559 0.000 2.466 70 I HA 0.284 4.454 4.170 0.001 0.000 0.289 70 I C -1.478 174.681 176.117 0.070 0.000 1.026 70 I CA -0.620 60.555 61.300 -0.208 0.000 1.078 70 I CB 2.437 40.232 38.000 -0.342 0.000 1.249 70 I HN 0.365 nan 8.210 nan 0.000 0.429 71 D N 7.636 128.176 120.400 0.234 0.000 2.427 71 D HA 0.400 5.040 4.640 0.001 0.000 0.226 71 D C -0.483 175.936 176.300 0.199 0.000 1.076 71 D CA -0.305 53.851 54.000 0.260 0.000 0.849 71 D CB 0.871 41.844 40.800 0.288 0.000 1.052 71 D HN 0.291 nan 8.370 nan 0.000 0.515 72 I N 3.368 124.064 120.570 0.210 0.000 2.421 72 I HA 0.337 4.507 4.170 0.001 0.000 0.291 72 I C 1.261 177.520 176.117 0.237 0.000 1.089 72 I CA 0.047 61.489 61.300 0.236 0.000 1.354 72 I CB 0.795 38.984 38.000 0.315 0.000 1.413 72 I HN 0.704 nan 8.210 nan 0.000 0.513 73 G N 3.473 112.391 108.800 0.196 0.000 2.643 73 G HA2 -0.228 3.732 3.960 0.001 0.000 0.280 73 G HA3 -0.228 3.732 3.960 0.001 0.000 0.280 73 G C 0.471 175.440 174.900 0.116 0.000 1.120 73 G CA 0.146 45.331 45.100 0.141 0.000 1.165 73 G HN 0.662 nan 8.290 nan 0.000 0.540 74 T N -0.393 114.231 114.554 0.117 0.000 2.995 74 T HA 0.437 4.787 4.350 0.001 0.000 0.269 74 T C 1.836 176.550 174.700 0.023 0.000 1.091 74 T CA 2.585 64.736 62.100 0.085 0.000 1.128 74 T CB -0.474 68.440 68.868 0.076 0.000 0.891 74 T HN 2.540 nan 8.240 nan 0.000 0.492 75 G N -0.473 108.346 108.800 0.032 0.000 2.756 75 G HA2 0.083 4.044 3.960 0.001 0.000 0.678 75 G HA3 0.083 4.044 3.960 0.001 0.000 0.678 75 G C 0.702 175.604 174.900 0.005 0.000 1.349 75 G CA -0.444 44.650 45.100 -0.009 0.000 0.847 75 G HN 0.521 nan 8.290 nan 0.000 0.548 76 A N -0.182 122.623 122.820 -0.024 0.000 1.969 76 A HA 0.203 4.523 4.320 0.001 0.000 0.218 76 A C 2.788 180.356 177.584 -0.026 0.000 1.169 76 A CA 3.029 55.057 52.037 -0.014 0.000 0.635 76 A CB -0.747 18.136 19.000 -0.195 0.000 0.810 76 A HN 2.384 nan 8.150 nan 0.000 0.445 77 S N -2.127 113.526 115.700 -0.079 0.000 2.428 77 S HA -0.130 4.340 4.470 0.001 0.000 0.230 77 S C 1.141 175.689 174.600 -0.086 0.000 1.014 77 S CA 0.760 58.907 58.200 -0.089 0.000 0.957 77 S CB -1.321 61.801 63.200 -0.129 0.000 0.784 77 S HN 1.366 nan 8.310 nan 0.000 0.499 78 C N 0.674 119.924 119.300 -0.083 0.000 4.114 78 C HA -0.178 4.283 4.460 0.001 0.000 0.300 78 C C 1.398 176.289 174.990 -0.166 0.000 1.423 78 C CA 0.361 59.320 59.018 -0.099 0.000 2.034 78 C CB -2.979 24.714 27.740 -0.078 0.000 1.299 78 C HN 0.758 nan 8.230 nan 0.000 0.727 79 I N 0.760 121.201 120.570 -0.215 0.000 2.179 79 I HA -0.083 4.087 4.170 0.001 0.000 0.242 79 I C 1.843 177.788 176.117 -0.287 0.000 1.088 79 I CA 2.278 63.413 61.300 -0.275 0.000 1.357 79 I CB -0.455 37.334 38.000 -0.351 0.000 1.051 79 I HN 0.624 nan 8.210 nan 0.000 0.409 80 Y N 0.620 120.778 120.300 -0.237 0.000 2.163 80 Y HA -0.056 4.495 4.550 0.001 0.000 0.288 80 Y C -0.286 175.235 175.900 -0.632 0.000 1.136 80 Y CA 1.338 59.253 58.100 -0.308 0.000 1.147 80 Y CB -2.516 35.828 38.460 -0.194 0.000 0.987 80 Y HN 0.255 nan 8.280 nan 0.000 0.509 81 P HA -0.156 nan 4.420 nan 0.000 0.216 81 P C 1.602 178.583 177.300 -0.532 0.000 1.153 81 P CA 1.553 63.870 63.100 -1.306 0.000 0.848 81 P CB -0.101 31.088 31.700 -0.852 0.000 0.787 82 L N -1.495 119.537 121.223 -0.319 0.000 2.013 82 L HA -0.212 4.128 4.340 0.001 0.000 0.212 82 L C 2.507 179.239 176.870 -0.231 0.000 1.073 82 L CA 1.570 56.286 54.840 -0.206 0.000 0.753 82 L CB -1.130 40.835 42.059 -0.157 0.000 0.890 82 L HN -0.015 nan 8.230 nan 0.000 0.432 83 L N -0.650 120.401 121.223 -0.287 0.000 2.005 83 L HA -0.106 4.234 4.340 0.001 0.000 0.207 83 L C 2.758 179.441 176.870 -0.313 0.000 1.072 83 L CA 1.431 56.047 54.840 -0.374 0.000 0.744 83 L CB -1.281 40.558 42.059 -0.367 0.000 0.895 83 L HN 0.317 nan 8.230 nan 0.000 0.433 84 G N -0.247 108.452 108.800 -0.168 0.000 2.446 84 G HA2 -0.284 3.676 3.960 0.001 0.000 0.217 84 G HA3 -0.284 3.676 3.960 0.001 0.000 0.217 84 G C 1.732 176.643 174.900 0.018 0.000 1.168 84 G CA 0.934 46.054 45.100 0.035 0.000 0.771 84 G HN 0.476 nan 8.290 nan 0.000 0.551 85 A N -0.206 122.711 122.820 0.162 0.000 1.929 85 A HA 0.080 4.400 4.320 0.001 0.000 0.216 85 A C 2.518 180.095 177.584 -0.012 0.000 1.176 85 A CA 2.320 54.448 52.037 0.151 0.000 0.628 85 A CB -0.602 18.497 19.000 0.165 0.000 0.816 85 A HN 0.308 nan 8.150 nan 0.000 0.444 86 T N 0.189 114.681 114.554 -0.103 0.000 2.809 86 T HA 0.056 4.406 4.350 0.001 0.000 0.260 86 T C 1.815 176.424 174.700 -0.152 0.000 1.039 86 T CA 1.191 63.221 62.100 -0.117 0.000 1.141 86 T CB -0.246 68.533 68.868 -0.149 0.000 0.869 86 T HN 0.328 nan 8.240 nan 0.000 0.437 87 L N 0.837 121.903 121.223 -0.262 0.000 2.095 87 L HA 0.066 4.406 4.340 0.001 0.000 0.204 87 L C 1.872 178.595 176.870 -0.246 0.000 1.080 87 L CA 0.998 55.689 54.840 -0.248 0.000 0.759 87 L CB -0.299 41.571 42.059 -0.315 0.000 0.914 87 L HN 0.222 nan 8.230 nan 0.000 0.439 88 N N -0.870 117.597 118.700 -0.389 0.000 2.181 88 N HA 0.100 4.840 4.740 0.001 0.000 0.207 88 N C 1.134 176.505 175.510 -0.231 0.000 1.182 88 N CA 0.874 53.635 53.050 -0.482 0.000 0.893 88 N CB 1.166 38.903 38.487 -1.251 0.000 1.032 88 N HN 0.258 nan 8.380 nan 0.000 0.513 89 G N 0.819 109.562 108.800 -0.096 0.000 2.225 89 G HA2 -0.236 3.724 3.960 0.001 0.000 0.267 89 G HA3 -0.236 3.724 3.960 0.001 0.000 0.267 89 G C -0.500 174.562 174.900 0.271 0.000 1.024 89 G CA -0.127 45.023 45.100 0.083 0.000 0.784 89 G HN 0.172 nan 8.290 nan 0.000 0.507 90 W N -0.452 120.940 121.300 0.153 0.000 2.216 90 W HA 0.550 5.210 4.660 0.001 0.000 0.326 90 W C 0.799 177.437 176.519 0.198 0.000 1.319 90 W CA -1.617 55.812 57.345 0.139 0.000 1.213 90 W CB -0.079 29.454 29.460 0.122 0.000 1.171 90 W HN 0.210 nan 8.180 nan 0.000 0.557 91 Y N 2.898 123.317 120.300 0.199 0.000 2.346 91 Y HA 0.366 4.916 4.550 0.001 0.000 0.330 91 Y C -1.036 174.831 175.900 -0.055 0.000 1.178 91 Y CA -0.215 57.958 58.100 0.122 0.000 1.331 91 Y CB 0.364 38.828 38.460 0.007 0.000 1.253 91 Y HN 0.201 nan 8.280 nan 0.000 0.529 92 F N 6.142 125.727 119.950 -0.609 0.000 2.547 92 F HA 0.347 4.874 4.527 0.001 0.000 0.316 92 F C -1.170 174.287 175.800 -0.571 0.000 1.121 92 F CA -1.023 56.742 58.000 -0.392 0.000 0.911 92 F CB 1.499 40.422 39.000 -0.130 0.000 1.179 92 F HN 0.345 nan 8.300 nan 0.000 0.443 93 L N 3.823 125.014 121.223 -0.054 0.000 2.290 93 L HA 0.769 5.109 4.340 0.001 0.000 0.284 93 L C -0.447 176.478 176.870 0.091 0.000 1.078 93 L CA -0.250 54.608 54.840 0.032 0.000 0.815 93 L CB 0.565 42.659 42.059 0.059 0.000 1.162 93 L HN 0.642 nan 8.230 nan 0.000 0.435 94 A N 3.457 126.335 122.820 0.097 0.000 2.311 94 A HA 0.702 5.023 4.320 0.001 0.000 0.306 94 A C -0.140 177.521 177.584 0.128 0.000 1.189 94 A CA -0.174 51.934 52.037 0.118 0.000 0.791 94 A CB 0.656 19.699 19.000 0.072 0.000 1.172 94 A HN 0.764 nan 8.150 nan 0.000 0.481 95 T N -0.103 114.530 114.554 0.131 0.000 2.929 95 T HA 0.805 5.156 4.350 0.001 0.000 0.284 95 T C -0.548 174.245 174.700 0.155 0.000 1.014 95 T CA -0.631 61.549 62.100 0.134 0.000 1.051 95 T CB 1.878 70.814 68.868 0.112 0.000 1.028 95 T HN 0.513 nan 8.240 nan 0.000 0.485 96 E N 0.346 120.636 120.200 0.149 0.000 2.383 96 E HA 0.394 4.744 4.350 0.001 0.000 0.275 96 E C 0.547 177.202 176.600 0.091 0.000 0.918 96 E CA -0.721 55.770 56.400 0.153 0.000 0.764 96 E CB 2.343 32.177 29.700 0.224 0.000 1.252 96 E HN 0.567 nan 8.360 nan 0.000 0.449 97 V N -1.331 118.652 119.914 0.116 0.000 3.431 97 V HA 0.242 4.362 4.120 0.001 0.000 0.253 97 V C 0.564 176.707 176.094 0.081 0.000 1.184 97 V CA 0.291 62.641 62.300 0.082 0.000 1.104 97 V CB 0.190 32.090 31.823 0.128 0.000 0.799 97 V HN 0.458 nan 8.190 nan 0.000 0.462 98 D N 1.215 121.691 120.400 0.126 0.000 2.317 98 D HA 0.127 4.768 4.640 0.001 0.000 0.252 98 D C 0.984 177.382 176.300 0.163 0.000 1.174 98 D CA 0.020 54.101 54.000 0.134 0.000 0.866 98 D CB 0.985 41.870 40.800 0.141 0.000 1.127 98 D HN 0.120 nan 8.370 nan 0.000 0.467 99 D N 3.147 123.632 120.400 0.141 0.000 2.123 99 D HA -0.189 4.451 4.640 0.001 0.000 0.196 99 D C 1.706 178.149 176.300 0.238 0.000 0.992 99 D CA 0.943 55.057 54.000 0.190 0.000 0.833 99 D CB 0.014 40.894 40.800 0.133 0.000 0.954 99 D HN 0.579 nan 8.370 nan 0.000 0.455 100 M N 0.063 119.781 119.600 0.197 0.000 2.132 100 M HA -0.163 4.317 4.480 0.001 0.000 0.263 100 M C 2.333 178.820 176.300 0.311 0.000 1.065 100 M CA 1.311 56.755 55.300 0.241 0.000 1.122 100 M CB -0.087 32.641 32.600 0.214 0.000 1.365 100 M HN 0.048 nan 8.290 nan 0.000 0.411 101 C N 0.371 119.811 119.300 0.233 0.000 2.429 101 C HA -0.161 4.299 4.460 0.001 0.000 0.277 101 C C 2.458 177.591 174.990 0.238 0.000 1.262 101 C CA 0.827 59.968 59.018 0.204 0.000 1.733 101 C CB -1.406 26.417 27.740 0.139 0.000 2.010 101 C HN 0.742 nan 8.230 nan 0.000 0.483 102 F N 2.548 122.557 119.950 0.099 0.000 2.069 102 F HA -0.192 4.335 4.527 0.001 0.000 0.298 102 F C 1.992 177.828 175.800 0.060 0.000 1.113 102 F CA 2.215 60.258 58.000 0.072 0.000 1.214 102 F CB -1.013 38.022 39.000 0.059 0.000 0.978 102 F HN 0.319 nan 8.300 nan 0.000 0.474 103 N N -1.491 117.185 118.700 -0.040 0.000 2.069 103 N HA -0.250 4.491 4.740 0.001 0.000 0.191 103 N C 1.813 177.186 175.510 -0.228 0.000 1.031 103 N CA 1.741 54.659 53.050 -0.219 0.000 0.852 103 N CB -0.467 37.947 38.487 -0.121 0.000 1.018 103 N HN 0.326 nan 8.380 nan 0.000 0.423 104 Y N 0.952 121.200 120.300 -0.087 0.000 2.200 104 Y HA -0.113 4.437 4.550 0.001 0.000 0.290 104 Y C 2.487 178.329 175.900 -0.098 0.000 1.137 104 Y CA 1.091 59.147 58.100 -0.073 0.000 1.163 104 Y CB -0.294 38.144 38.460 -0.036 0.000 0.988 104 Y HN 0.084 nan 8.280 nan 0.000 0.518 105 A N 0.255 123.110 122.820 0.058 0.000 1.883 105 A HA -0.259 4.062 4.320 0.001 0.000 0.217 105 A C 2.131 179.660 177.584 -0.092 0.000 1.186 105 A CA 2.060 54.088 52.037 -0.014 0.000 0.624 105 A CB -0.589 18.417 19.000 0.009 0.000 0.822 105 A HN 0.405 nan 8.150 nan 0.000 0.444 106 K N -0.505 119.765 120.400 -0.216 0.000 2.032 106 K HA -0.180 4.140 4.320 0.001 0.000 0.209 106 K C 2.313 178.821 176.600 -0.153 0.000 1.048 106 K CA 1.674 57.812 56.287 -0.248 0.000 0.927 106 K CB -0.164 32.068 32.500 -0.445 0.000 0.712 106 K HN 0.405 nan 8.250 nan 0.000 0.441 107 K N 1.228 121.538 120.400 -0.149 0.000 2.057 107 K HA -0.160 4.160 4.320 0.001 0.000 0.207 107 K C 1.570 178.138 176.600 -0.053 0.000 1.049 107 K CA 1.767 57.991 56.287 -0.104 0.000 0.931 107 K CB -0.156 32.267 32.500 -0.129 0.000 0.714 107 K HN 0.216 nan 8.250 nan 0.000 0.440 108 N N -0.071 118.613 118.700 -0.026 0.000 2.166 108 N HA -0.140 4.600 4.740 0.001 0.000 0.186 108 N C 1.813 177.304 175.510 -0.032 0.000 1.019 108 N CA 1.007 54.049 53.050 -0.014 0.000 0.856 108 N CB 0.056 38.542 38.487 -0.002 0.000 0.993 108 N HN -0.068 nan 8.380 nan 0.000 0.426 109 V N 1.555 121.442 119.914 -0.046 0.000 2.255 109 V HA -0.248 3.873 4.120 0.001 0.000 0.247 109 V C 1.949 178.026 176.094 -0.028 0.000 1.051 109 V CA 1.771 64.047 62.300 -0.040 0.000 1.018 109 V CB -0.507 31.290 31.823 -0.043 0.000 0.641 109 V HN 0.314 nan 8.190 nan 0.000 0.445 110 E N 0.051 120.230 120.200 -0.035 0.000 2.077 110 E HA -0.297 4.053 4.350 0.001 0.000 0.193 110 E C 2.278 178.867 176.600 -0.019 0.000 0.989 110 E CA 1.518 57.902 56.400 -0.026 0.000 0.800 110 E CB -0.195 29.482 29.700 -0.038 0.000 0.746 110 E HN 0.804 nan 8.360 nan 0.000 0.452 111 Q N 0.789 120.577 119.800 -0.021 0.000 2.297 111 Q HA -0.082 4.258 4.340 0.001 0.000 0.204 111 Q C 0.612 176.609 176.000 -0.006 0.000 0.962 111 Q CA 1.255 57.050 55.803 -0.013 0.000 0.879 111 Q CB 0.036 28.767 28.738 -0.011 0.000 0.947 111 Q HN 0.134 nan 8.270 nan 0.000 0.462 112 N N 0.701 119.396 118.700 -0.008 0.000 2.251 112 N HA 0.149 4.890 4.740 0.001 0.000 0.217 112 N C -1.145 174.366 175.510 0.002 0.000 1.124 112 N CA 0.023 53.072 53.050 -0.002 0.000 0.843 112 N CB 0.399 38.882 38.487 -0.006 0.000 1.024 112 N HN 0.303 nan 8.380 nan 0.000 0.501 113 N N 0.314 119.015 118.700 0.002 0.000 2.696 113 N HA -0.185 4.555 4.740 0.001 0.000 0.256 113 N C -0.667 174.852 175.510 0.016 0.000 1.031 113 N CA 0.204 53.259 53.050 0.009 0.000 0.730 113 N CB -0.810 37.684 38.487 0.011 0.000 0.894 113 N HN 0.324 nan 8.380 nan 0.000 0.544 114 L N -0.776 120.456 121.223 0.014 0.000 3.333 114 L HA 0.212 4.552 4.340 0.001 0.000 0.299 114 L C 1.177 178.068 176.870 0.035 0.000 1.256 114 L CA -0.046 54.810 54.840 0.026 0.000 1.037 114 L CB 0.665 42.731 42.059 0.012 0.000 1.423 114 L HN 0.195 nan 8.230 nan 0.000 0.605 115 S N 0.033 115.752 115.700 0.031 0.000 2.440 115 S HA -0.158 4.312 4.470 0.001 0.000 0.238 115 S C 1.272 175.918 174.600 0.076 0.000 1.010 115 S CA 1.283 59.507 58.200 0.040 0.000 0.972 115 S CB -0.078 63.141 63.200 0.031 0.000 0.774 115 S HN 0.454 nan 8.310 nan 0.000 0.501 116 D N 1.050 121.502 120.400 0.087 0.000 2.224 116 D HA 0.052 4.692 4.640 0.001 0.000 0.205 116 D C 1.482 177.905 176.300 0.204 0.000 0.965 116 D CA 0.735 54.812 54.000 0.127 0.000 0.852 116 D CB -0.022 40.836 40.800 0.096 0.000 0.947 116 D HN 0.360 nan 8.370 nan 0.000 0.494 117 L N -0.271 121.051 121.223 0.165 0.000 2.590 117 L HA 0.275 4.616 4.340 0.001 0.000 0.227 117 L C 0.303 177.187 176.870 0.024 0.000 1.099 117 L CA 0.191 55.156 54.840 0.208 0.000 0.872 117 L CB 0.810 42.987 42.059 0.198 0.000 1.088 117 L HN -0.184 nan 8.230 nan 0.000 0.479 118 I N 0.103 120.668 120.570 -0.009 0.000 2.499 118 I HA 0.241 4.412 4.170 0.001 0.000 0.288 118 I C -0.454 175.632 176.117 -0.052 0.000 1.048 118 I CA -0.432 60.818 61.300 -0.085 0.000 1.062 118 I CB 2.292 40.273 38.000 -0.031 0.000 1.238 118 I HN -0.122 nan 8.210 nan 0.000 0.426 119 K N 6.457 126.805 120.400 -0.088 0.000 2.367 119 K HA 0.592 4.912 4.320 0.001 0.000 0.263 119 K C -1.403 175.237 176.600 0.066 0.000 1.000 119 K CA -0.487 55.820 56.287 0.034 0.000 0.891 119 K CB 1.564 34.129 32.500 0.108 0.000 1.117 119 K HN 0.439 nan 8.250 nan 0.000 0.443 120 V N 5.395 125.366 119.914 0.095 0.000 2.383 120 V HA 0.271 4.391 4.120 0.001 0.000 0.275 120 V C -0.086 176.206 176.094 0.329 0.000 1.036 120 V CA -0.751 61.649 62.300 0.167 0.000 0.889 120 V CB 1.022 32.898 31.823 0.088 0.000 0.985 120 V HN 0.577 nan 8.190 nan 0.000 0.459 121 V N 2.138 122.230 119.914 0.297 0.000 2.680 121 V HA 0.630 4.750 4.120 0.001 0.000 0.309 121 V C -0.419 175.706 176.094 0.051 0.000 1.052 121 V CA -1.176 61.256 62.300 0.220 0.000 0.908 121 V CB 1.723 33.611 31.823 0.109 0.000 1.001 121 V HN 0.781 nan 8.190 nan 0.000 0.431 122 K N 3.249 123.428 120.400 -0.369 0.000 2.262 122 K HA 0.622 4.943 4.320 0.001 0.000 0.282 122 K C -0.266 176.197 176.600 -0.228 0.000 1.066 122 K CA -0.471 55.496 56.287 -0.533 0.000 0.901 122 K CB 1.387 33.197 32.500 -1.151 0.000 1.089 122 K HN 0.980 nan 8.250 nan 0.000 0.476 123 V N 1.827 121.681 119.914 -0.100 0.000 3.109 123 V HA 0.668 4.789 4.120 0.001 0.000 0.317 123 V C -2.418 173.658 176.094 -0.030 0.000 1.074 123 V CA -2.079 60.199 62.300 -0.036 0.000 1.033 123 V CB 1.054 32.888 31.823 0.018 0.000 1.111 123 V HN 0.703 nan 8.190 nan 0.000 0.458 124 P HA 0.270 nan 4.420 nan 0.000 0.281 124 P C 0.004 177.319 177.300 0.025 0.000 1.249 124 P CA -0.282 62.818 63.100 -0.001 0.000 0.810 124 P CB 1.304 33.002 31.700 -0.004 0.000 1.008 125 Q N 1.950 121.766 119.800 0.027 0.000 2.291 125 Q HA -0.111 4.229 4.340 0.001 0.000 0.205 125 Q C 1.787 177.818 176.000 0.052 0.000 0.970 125 Q CA 1.580 57.415 55.803 0.053 0.000 0.876 125 Q CB -0.427 28.326 28.738 0.025 0.000 0.935 125 Q HN 0.584 nan 8.270 nan 0.000 0.455 126 K N 0.635 121.051 120.400 0.025 0.000 2.551 126 K HA 0.016 4.336 4.320 0.001 0.000 0.192 126 K C 0.856 177.472 176.600 0.026 0.000 1.027 126 K CA 0.970 57.268 56.287 0.018 0.000 1.059 126 K CB -0.673 31.829 32.500 0.003 0.000 0.831 126 K HN 0.463 nan 8.250 nan 0.000 0.508 127 T N -3.492 111.086 114.554 0.041 0.000 2.940 127 T HA 0.722 5.073 4.350 0.001 0.000 0.288 127 T C 0.287 175.021 174.700 0.056 0.000 1.033 127 T CA -0.736 61.388 62.100 0.041 0.000 1.033 127 T CB 1.524 70.413 68.868 0.034 0.000 1.079 127 T HN 0.009 nan 8.240 nan 0.000 0.496 128 L N 0.499 121.749 121.223 0.045 0.000 3.047 128 L HA 0.571 4.912 4.340 0.001 0.000 0.218 128 L C 1.607 178.513 176.870 0.060 0.000 1.497 128 L CA -0.044 54.826 54.840 0.050 0.000 2.474 128 L CB -0.482 41.572 42.059 -0.008 0.000 2.343 128 L HN 0.757 nan 8.230 nan 0.000 0.831 129 L N -0.695 120.564 121.223 0.060 0.000 2.221 129 L HA 0.034 4.374 4.340 0.001 0.000 0.202 129 L C 2.321 179.208 176.870 0.028 0.000 1.074 129 L CA 0.475 55.343 54.840 0.048 0.000 0.795 129 L CB -0.143 41.971 42.059 0.091 0.000 0.960 129 L HN 0.443 nan 8.230 nan 0.000 0.458 130 M N -0.198 119.425 119.600 0.038 0.000 2.149 130 M HA -0.268 4.212 4.480 0.001 0.000 0.261 130 M C 1.718 178.030 176.300 0.019 0.000 1.064 130 M CA 1.899 57.214 55.300 0.025 0.000 1.102 130 M CB -0.773 31.842 32.600 0.025 0.000 1.369 130 M HN 0.243 nan 8.290 nan 0.000 0.408 131 D N -0.179 120.235 120.400 0.023 0.000 2.183 131 D HA -0.011 4.629 4.640 0.001 0.000 0.203 131 D C 1.813 178.123 176.300 0.017 0.000 0.969 131 D CA 1.212 55.224 54.000 0.019 0.000 0.842 131 D CB 0.258 41.070 40.800 0.021 0.000 0.957 131 D HN 0.286 nan 8.370 nan 0.000 0.484 132 A N -0.196 122.632 122.820 0.013 0.000 1.968 132 A HA 0.044 4.364 4.320 0.001 0.000 0.217 132 A C 1.869 179.454 177.584 0.001 0.000 1.169 132 A CA 0.654 52.695 52.037 0.007 0.000 0.638 132 A CB -0.314 18.685 19.000 -0.003 0.000 0.812 132 A HN 0.342 nan 8.150 nan 0.000 0.446 133 L N 0.233 121.451 121.223 -0.009 0.000 2.700 133 L HA 0.105 4.445 4.340 0.001 0.000 0.234 133 L C 0.342 177.225 176.870 0.022 0.000 1.156 133 L CA -0.305 54.534 54.840 -0.000 0.000 0.946 133 L CB -0.197 41.844 42.059 -0.031 0.000 1.216 133 L HN 0.413 nan 8.230 nan 0.000 0.493 134 K N 0.434 120.845 120.400 0.019 0.000 2.350 134 K HA 0.081 4.402 4.320 0.001 0.000 0.279 134 K C -0.056 176.556 176.600 0.020 0.000 1.027 134 K CA -0.377 55.919 56.287 0.016 0.000 0.969 134 K CB 0.627 33.135 32.500 0.013 0.000 0.954 134 K HN 0.031 nan 8.250 nan 0.000 0.474 135 E N 0.150 120.358 120.200 0.014 0.000 2.294 135 E HA -0.249 4.101 4.350 0.001 0.000 0.228 135 E C -0.937 175.677 176.600 0.023 0.000 1.253 135 E CA 0.855 57.263 56.400 0.014 0.000 0.716 135 E CB -0.680 29.026 29.700 0.010 0.000 1.184 135 E HN 0.645 nan 8.360 nan 0.000 0.374 136 E N 0.262 120.483 120.200 0.035 0.000 2.130 136 E HA 0.274 4.625 4.350 0.001 0.000 0.284 136 E C 0.239 176.858 176.600 0.031 0.000 1.018 136 E CA 0.274 56.704 56.400 0.050 0.000 0.817 136 E CB 0.844 30.607 29.700 0.105 0.000 1.078 136 E HN 0.120 nan 8.360 nan 0.000 0.396 137 S N 2.573 118.280 115.700 0.012 0.000 2.787 137 S HA 0.199 4.669 4.470 0.001 0.000 0.255 137 S C 0.745 175.335 174.600 -0.017 0.000 1.051 137 S CA -0.456 57.743 58.200 -0.001 0.000 1.124 137 S CB 0.056 63.253 63.200 -0.005 0.000 1.104 137 S HN 0.496 nan 8.310 nan 0.000 0.623 138 E N 0.231 120.415 120.200 -0.027 0.000 2.216 138 E HA 0.323 4.674 4.350 0.001 0.000 0.192 138 E C -0.249 176.301 176.600 -0.082 0.000 0.973 138 E CA 0.339 56.708 56.400 -0.052 0.000 0.851 138 E CB 0.333 29.998 29.700 -0.058 0.000 0.804 138 E HN 0.413 nan 8.360 nan 0.000 0.477 139 I N 0.456 120.962 120.570 -0.107 0.000 3.042 139 I HA 0.240 4.411 4.170 0.001 0.000 0.310 139 I C -1.635 174.397 176.117 -0.142 0.000 1.117 139 I CA -1.704 59.496 61.300 -0.167 0.000 1.003 139 I CB 2.043 39.869 38.000 -0.289 0.000 1.228 139 I HN -0.172 nan 8.210 nan 0.000 0.443 140 I N 5.601 126.082 120.570 -0.148 0.000 2.331 140 I HA 0.379 4.549 4.170 0.001 0.000 0.292 140 I C -1.394 174.598 176.117 -0.208 0.000 0.998 140 I CA -0.511 60.735 61.300 -0.090 0.000 1.267 140 I CB 0.420 38.423 38.000 0.006 0.000 1.386 140 I HN 0.456 nan 8.210 nan 0.000 0.476 141 Y N 6.119 126.315 120.300 -0.172 0.000 2.346 141 Y HA 0.139 4.689 4.550 0.001 0.000 0.330 141 Y C 1.693 177.417 175.900 -0.293 0.000 1.178 141 Y CA 0.234 58.175 58.100 -0.266 0.000 1.331 141 Y CB 0.646 38.931 38.460 -0.292 0.000 1.253 141 Y HN 0.575 nan 8.280 nan 0.000 0.529 142 D N 2.530 122.794 120.400 -0.226 0.000 2.178 142 D HA -0.099 4.541 4.640 0.001 0.000 0.202 142 D C -0.217 176.062 176.300 -0.035 0.000 0.974 142 D CA 1.523 55.430 54.000 -0.155 0.000 0.841 142 D CB 0.094 40.810 40.800 -0.141 0.000 0.953 142 D HN 0.390 nan 8.370 nan 0.000 0.478 143 F N -0.613 119.203 119.950 -0.223 0.000 2.719 143 F HA 0.443 4.970 4.527 0.001 0.000 0.309 143 F C -1.093 174.567 175.800 -0.233 0.000 1.138 143 F CA -1.941 55.914 58.000 -0.241 0.000 0.943 143 F CB 0.929 39.749 39.000 -0.300 0.000 1.304 143 F HN -0.056 nan 8.300 nan 0.000 0.445 144 C N 2.793 122.078 119.300 -0.025 0.000 2.614 144 C HA 0.953 5.414 4.460 0.001 0.000 0.320 144 C C -0.440 174.684 174.990 0.223 0.000 1.200 144 C CA -0.838 58.197 59.018 0.028 0.000 1.700 144 C CB 1.245 28.974 27.740 -0.018 0.000 2.275 144 C HN 1.254 nan 8.230 nan 0.000 0.492 145 M N 2.112 121.841 119.600 0.216 0.000 2.619 145 M HA 0.840 5.320 4.480 0.001 0.000 0.297 145 M C -1.161 175.250 176.300 0.185 0.000 1.229 145 M CA -0.238 55.122 55.300 0.100 0.000 0.860 145 M CB 1.932 34.276 32.600 -0.426 0.000 1.741 145 M HN 0.950 nan 8.290 nan 0.000 0.462 146 C N 2.489 121.985 119.300 0.326 0.000 2.871 146 C HA 0.528 4.988 4.460 0.001 0.000 0.378 146 C C -1.598 173.654 174.990 0.436 0.000 1.052 146 C CA -0.566 58.670 59.018 0.363 0.000 1.250 146 C CB 1.789 29.776 27.740 0.411 0.000 1.689 146 C HN 1.017 nan 8.230 nan 0.000 0.506 147 N N 6.017 124.962 118.700 0.409 0.000 2.500 147 N HA 0.513 5.253 4.740 0.001 0.000 0.236 147 N C -2.275 173.239 175.510 0.006 0.000 1.022 147 N CA -1.387 51.827 53.050 0.273 0.000 0.935 147 N CB 1.151 39.833 38.487 0.326 0.000 1.147 147 N HN 0.592 nan 8.380 nan 0.000 0.512 148 P HA 0.222 nan 4.420 nan 0.000 0.269 148 P C -2.596 174.355 177.300 -0.582 0.000 1.209 148 P CA -0.872 61.983 63.100 -0.408 0.000 0.776 148 P CB -0.087 31.512 31.700 -0.169 0.000 0.876 149 P HA 0.235 nan 4.420 nan 0.000 0.274 149 P C -0.863 176.102 177.300 -0.558 0.000 1.246 149 P CA -0.113 62.486 63.100 -0.836 0.000 0.795 149 P CB 0.373 31.305 31.700 -1.280 0.000 1.006 150 F N 1.070 120.708 119.950 -0.519 0.000 2.291 150 F HA 0.420 4.947 4.527 0.001 0.000 0.368 150 F C 0.268 175.968 175.800 -0.165 0.000 1.085 150 F CA -1.064 56.790 58.000 -0.244 0.000 1.165 150 F CB -0.600 38.332 39.000 -0.113 0.000 1.429 150 F HN 0.157 nan 8.300 nan 0.000 0.503 178 I N 1.088 121.662 120.570 0.007 0.000 2.700 178 I HA 0.130 4.301 4.170 0.001 0.000 0.261 178 I C 1.845 177.965 176.117 0.004 0.000 1.219 178 I CA 2.441 63.744 61.300 0.006 0.000 1.463 178 I CB -0.096 37.906 38.000 0.004 0.000 1.092 178 I HN 0.335 nan 8.210 nan 0.000 0.452 179 T N -0.831 113.724 114.554 0.002 0.000 3.258 179 T HA 0.234 4.585 4.350 0.001 0.000 0.263 179 T C 0.444 175.139 174.700 -0.008 0.000 0.983 179 T CA -0.600 61.497 62.100 -0.005 0.000 0.907 179 T CB -0.500 68.364 68.868 -0.007 0.000 1.096 179 T HN 0.453 nan 8.240 nan 0.000 0.556 180 E N 2.372 122.572 120.200 -0.000 0.000 2.323 180 E HA 0.092 4.442 4.350 0.001 0.000 0.313 180 E C 1.216 177.799 176.600 -0.028 0.000 1.236 180 E CA -0.311 56.086 56.400 -0.005 0.000 1.333 180 E CB -0.827 28.885 29.700 0.019 0.000 1.138 180 E HN 0.896 nan 8.360 nan 0.000 0.492 181 I N -3.353 117.188 120.570 -0.047 0.000 3.883 181 I HA 0.042 4.212 4.170 0.001 0.000 0.326 181 I C 1.503 177.554 176.117 -0.110 0.000 1.283 181 I CA -0.328 60.918 61.300 -0.090 0.000 1.161 181 I CB -0.141 37.818 38.000 -0.068 0.000 1.012 181 I HN -0.031 nan 8.210 nan 0.000 0.421 182 M N 1.999 121.560 119.600 -0.067 0.000 2.159 182 M HA -0.119 4.362 4.480 0.001 0.000 0.263 182 M C 2.660 178.921 176.300 -0.066 0.000 1.063 182 M CA 1.911 57.182 55.300 -0.049 0.000 1.110 182 M CB -0.915 31.678 32.600 -0.011 0.000 1.374 182 M HN 0.540 nan 8.290 nan 0.000 0.411 183 A N 0.669 123.446 122.820 -0.073 0.000 1.873 183 A HA -0.223 4.097 4.320 0.001 0.000 0.218 183 A C 2.030 179.392 177.584 -0.369 0.000 1.193 183 A CA 2.154 54.143 52.037 -0.081 0.000 0.629 183 A CB -0.876 18.116 19.000 -0.014 0.000 0.826 183 A HN 0.576 nan 8.150 nan 0.000 0.447 184 E N -0.943 118.857 120.200 -0.666 0.000 2.085 184 E HA -0.131 4.219 4.350 0.001 0.000 0.194 184 E C 2.105 178.399 176.600 -0.510 0.000 0.994 184 E CA 0.895 56.630 56.400 -1.109 0.000 0.801 184 E CB -0.449 28.829 29.700 -0.704 0.000 0.743 184 E HN 0.625 nan 8.360 nan 0.000 0.453 185 G N 0.590 109.241 108.800 -0.249 0.000 2.448 185 G HA2 -0.223 3.738 3.960 0.001 0.000 0.219 185 G HA3 -0.223 3.738 3.960 0.001 0.000 0.219 185 G C 1.501 176.388 174.900 -0.022 0.000 1.127 185 G CA 0.648 45.686 45.100 -0.104 0.000 0.766 185 G HN 0.385 nan 8.290 nan 0.000 0.552 186 G N 0.878 109.679 108.800 0.001 0.000 2.498 186 G HA2 -0.139 3.822 3.960 0.001 0.000 0.219 186 G HA3 -0.139 3.822 3.960 0.001 0.000 0.219 186 G C 1.457 176.479 174.900 0.203 0.000 1.119 186 G CA 1.042 46.216 45.100 0.124 0.000 0.766 186 G HN 0.659 nan 8.290 nan 0.000 0.552 187 E N -0.052 120.262 120.200 0.190 0.000 2.153 187 E HA -0.122 4.228 4.350 0.001 0.000 0.194 187 E C 2.157 178.909 176.600 0.254 0.000 0.988 187 E CA 0.435 57.005 56.400 0.283 0.000 0.811 187 E CB -0.276 29.640 29.700 0.360 0.000 0.746 187 E HN 0.276 nan 8.360 nan 0.000 0.466 188 L N 1.299 122.619 121.223 0.162 0.000 1.989 188 L HA -0.169 4.171 4.340 0.001 0.000 0.211 188 L C 2.298 179.252 176.870 0.139 0.000 1.071 188 L CA 1.939 56.851 54.840 0.120 0.000 0.749 188 L CB -0.861 41.233 42.059 0.058 0.000 0.890 188 L HN 0.249 nan 8.230 nan 0.000 0.431 189 E N -0.969 119.322 120.200 0.152 0.000 2.106 189 E HA -0.227 4.123 4.350 0.001 0.000 0.192 189 E C 2.024 178.735 176.600 0.186 0.000 0.984 189 E CA 0.816 57.298 56.400 0.137 0.000 0.806 189 E CB -0.445 29.330 29.700 0.125 0.000 0.750 189 E HN 0.410 nan 8.360 nan 0.000 0.458 190 F N 1.279 121.319 119.950 0.149 0.000 2.069 190 F HA -0.254 4.273 4.527 0.001 0.000 0.298 190 F C 2.294 178.200 175.800 0.177 0.000 1.113 190 F CA 1.239 59.345 58.000 0.176 0.000 1.214 190 F CB -0.156 38.958 39.000 0.190 0.000 0.978 190 F HN -0.184 nan 8.300 nan 0.000 0.474 191 V N 0.372 120.503 119.914 0.362 0.000 2.295 191 V HA -0.335 3.786 4.120 0.001 0.000 0.246 191 V C 2.285 178.465 176.094 0.145 0.000 1.049 191 V CA 2.220 64.699 62.300 0.297 0.000 1.024 191 V CB -0.767 31.223 31.823 0.278 0.000 0.648 191 V HN 0.267 nan 8.190 nan 0.000 0.447 192 K N -0.164 120.283 120.400 0.079 0.000 2.089 192 K HA -0.254 4.066 4.320 0.001 0.000 0.210 192 K C 2.362 178.981 176.600 0.032 0.000 1.048 192 K CA 1.836 58.137 56.287 0.024 0.000 0.926 192 K CB -0.301 32.206 32.500 0.012 0.000 0.714 192 K HN 0.402 nan 8.250 nan 0.000 0.448 193 R N 0.500 120.991 120.500 -0.015 0.000 2.091 193 R HA -0.108 4.232 4.340 0.001 0.000 0.238 193 R C 2.310 178.629 176.300 0.032 0.000 1.136 193 R CA 1.464 57.533 56.100 -0.051 0.000 0.959 193 R CB -0.338 29.826 30.300 -0.227 0.000 0.856 193 R HN 0.224 nan 8.270 nan 0.000 0.437 194 I N 0.422 121.025 120.570 0.055 0.000 2.202 194 I HA -0.275 3.895 4.170 0.001 0.000 0.242 194 I C 2.220 178.527 176.117 0.317 0.000 1.091 194 I CA 1.291 62.725 61.300 0.223 0.000 1.368 194 I CB -0.258 37.988 38.000 0.409 0.000 1.058 194 I HN 0.136 nan 8.210 nan 0.000 0.410 195 I N 0.061 120.784 120.570 0.256 0.000 2.208 195 I HA -0.382 3.789 4.170 0.001 0.000 0.245 195 I C 2.731 178.914 176.117 0.110 0.000 1.097 195 I CA 1.553 62.920 61.300 0.112 0.000 1.363 195 I CB -0.759 37.145 38.000 -0.160 0.000 1.051 195 I HN 0.386 nan 8.210 nan 0.000 0.413 196 H N 1.128 120.206 119.070 0.013 0.000 2.319 196 H HA -0.210 4.347 4.556 0.001 0.000 0.299 196 H C 1.653 176.978 175.328 -0.005 0.000 1.092 196 H CA 2.234 58.280 56.048 -0.005 0.000 1.302 196 H CB 0.080 29.832 29.762 -0.017 0.000 1.373 196 H HN 0.301 nan 8.280 nan 0.000 0.497 197 D N -0.310 120.124 120.400 0.056 0.000 2.144 197 D HA -0.138 4.502 4.640 0.001 0.000 0.200 197 D C 2.521 178.778 176.300 -0.072 0.000 0.978 197 D CA 1.499 55.495 54.000 -0.007 0.000 0.833 197 D CB -0.325 40.521 40.800 0.076 0.000 0.961 197 D HN 0.440 nan 8.370 nan 0.000 0.470 198 S N 0.018 115.658 115.700 -0.099 0.000 2.382 198 S HA -0.109 4.361 4.470 0.001 0.000 0.228 198 S C 2.086 176.502 174.600 -0.308 0.000 1.027 198 S CA 0.588 58.563 58.200 -0.376 0.000 0.991 198 S CB -0.580 62.242 63.200 -0.631 0.000 0.823 198 S HN 0.251 nan 8.310 nan 0.000 0.469 199 L N 1.594 122.714 121.223 -0.171 0.000 2.191 199 L HA -0.117 4.223 4.340 0.001 0.000 0.212 199 L C 3.028 179.693 176.870 -0.343 0.000 1.103 199 L CA 1.442 56.137 54.840 -0.242 0.000 0.769 199 L CB -0.509 41.489 42.059 -0.102 0.000 0.908 199 L HN 0.614 nan 8.230 nan 0.000 0.438 200 Q N -0.579 119.047 119.800 -0.290 0.000 2.259 200 Q HA -0.036 4.305 4.340 0.001 0.000 0.201 200 Q C 2.176 178.056 176.000 -0.200 0.000 0.938 200 Q CA 0.721 56.385 55.803 -0.233 0.000 0.872 200 Q CB -0.199 28.426 28.738 -0.189 0.000 0.971 200 Q HN 0.459 nan 8.270 nan 0.000 0.494 201 L N 0.964 122.093 121.223 -0.157 0.000 2.156 201 L HA -0.091 4.249 4.340 0.001 0.000 0.208 201 L C 2.043 178.851 176.870 -0.102 0.000 1.095 201 L CA 1.349 56.155 54.840 -0.056 0.000 0.770 201 L CB -0.987 41.133 42.059 0.102 0.000 0.914 201 L HN 0.416 nan 8.230 nan 0.000 0.439 202 K N 0.876 121.073 120.400 -0.338 0.000 1.804 202 K HA -0.416 3.905 4.320 0.001 0.000 0.138 202 K C 1.502 178.089 176.600 -0.022 0.000 0.925 202 K CA 2.502 58.442 56.287 -0.578 0.000 0.308 202 K CB -1.749 nan 32.500 nan 0.000 0.710 202 K HN 0.239 nan 8.250 nan 0.000 0.806 203 K N 0.740 121.083 120.400 -0.096 0.000 2.487 203 K HA 0.207 4.527 4.320 0.001 0.000 0.192 203 K C 1.942 178.618 176.600 0.126 0.000 1.027 203 K CA 0.632 56.882 56.287 -0.062 0.000 1.054 203 K CB 0.360 32.555 32.500 -0.509 0.000 0.824 203 K HN 0.485 nan 8.250 nan 0.000 0.510 204 R N 0.914 121.459 120.500 0.075 0.000 2.211 204 R HA -0.042 4.298 4.340 0.001 0.000 0.240 204 R C -0.296 176.055 176.300 0.084 0.000 1.144 204 R CA 1.263 57.414 56.100 0.085 0.000 0.992 204 R CB -0.113 30.226 30.300 0.065 0.000 0.869 204 R HN 0.063 nan 8.270 nan 0.000 0.462 205 L N -0.527 120.709 121.223 0.022 0.000 2.388 205 L HA 0.420 4.761 4.340 0.001 0.000 0.264 205 L C 0.755 177.543 176.870 -0.136 0.000 0.998 205 L CA -1.006 53.737 54.840 -0.162 0.000 0.817 205 L CB 2.067 43.800 42.059 -0.544 0.000 1.338 205 L HN -0.052 nan 8.230 nan 0.000 0.414 206 R N 1.283 121.672 120.500 -0.185 0.000 2.062 206 R HA -0.015 4.326 4.340 0.001 0.000 0.231 206 R C -0.525 175.536 176.300 -0.398 0.000 1.136 206 R CA 1.771 57.679 56.100 -0.321 0.000 0.948 206 R CB 0.084 30.110 30.300 -0.456 0.000 0.845 206 R HN 0.487 nan 8.270 nan 0.000 0.430 207 W N -0.082 121.049 121.300 -0.281 0.000 2.538 207 W HA 0.352 5.012 4.660 0.000 0.000 0.322 207 W C -1.097 175.149 176.519 -0.456 0.000 1.028 207 W CA -0.836 56.348 57.345 -0.269 0.000 1.228 207 W CB 1.049 30.378 29.460 -0.219 0.000 1.356 207 W HN -0.049 nan 8.180 nan 0.000 0.452 208 Y N 2.509 122.663 120.300 -0.243 0.000 2.352 208 Y HA 0.596 5.146 4.550 0.001 0.000 0.326 208 Y C 0.772 176.289 175.900 -0.637 0.000 1.166 208 Y CA -0.365 57.388 58.100 -0.579 0.000 1.182 208 Y CB 1.844 39.590 38.460 -1.190 0.000 1.216 208 Y HN 0.318 nan 8.280 nan 0.000 0.474 209 S N 0.950 116.557 115.700 -0.156 0.000 2.596 209 S HA 0.775 5.246 4.470 0.001 0.000 0.270 209 S C -1.523 173.310 174.600 0.388 0.000 1.155 209 S CA -0.818 57.477 58.200 0.159 0.000 0.827 209 S CB 1.749 65.161 63.200 0.354 0.000 1.130 209 S HN 0.914 nan 8.310 nan 0.000 0.467 210 C N 2.303 121.919 119.300 0.527 0.000 3.090 210 C HA 0.694 5.154 4.460 0.001 0.000 0.347 210 C C -0.663 174.520 174.990 0.322 0.000 1.147 210 C CA -0.491 58.823 59.018 0.495 0.000 1.305 210 C CB 1.123 29.179 27.740 0.526 0.000 1.692 210 C HN 1.170 nan 8.230 nan 0.000 0.506 211 M N 5.174 124.905 119.600 0.219 0.000 2.216 211 M HA 0.619 5.099 4.480 0.001 0.000 0.356 211 M C -1.405 174.987 176.300 0.153 0.000 1.205 211 M CA 0.026 55.356 55.300 0.050 0.000 1.122 211 M CB 0.575 33.208 32.600 0.055 0.000 1.571 211 M HN 0.645 nan 8.290 nan 0.000 0.464 212 L N 3.955 125.266 121.223 0.147 0.000 2.334 212 L HA 0.510 4.850 4.340 0.001 0.000 0.276 212 L C 1.068 178.125 176.870 0.311 0.000 1.014 212 L CA -0.605 54.375 54.840 0.232 0.000 0.815 212 L CB 1.771 43.965 42.059 0.225 0.000 1.268 212 L HN 0.996 nan 8.230 nan 0.000 0.428 213 G N 1.616 110.617 108.800 0.336 0.000 2.603 213 G HA2 0.008 3.968 3.960 0.001 0.000 0.214 213 G HA3 0.008 3.968 3.960 0.001 0.000 0.214 213 G C 0.353 175.523 174.900 0.450 0.000 1.140 213 G CA 0.236 45.565 45.100 0.382 0.000 0.800 213 G HN 0.495 nan 8.290 nan 0.000 0.533 214 K N -0.754 119.847 120.400 0.334 0.000 2.468 214 K HA 0.596 4.916 4.320 0.001 0.000 0.252 214 K C 0.200 176.580 176.600 -0.366 0.000 0.932 214 K CA -0.604 55.751 56.287 0.113 0.000 0.794 214 K CB 1.415 33.923 32.500 0.014 0.000 1.241 214 K HN -0.015 nan 8.250 nan 0.000 0.428 215 K N 0.456 120.148 120.400 -1.181 0.000 2.515 215 K HA -0.061 4.260 4.320 0.001 0.000 0.196 215 K C 1.595 177.783 176.600 -0.687 0.000 1.038 215 K CA 1.548 56.942 56.287 -1.488 0.000 0.967 215 K CB -1.348 30.007 32.500 -1.909 0.000 0.780 215 K HN 0.835 nan 8.250 nan 0.000 0.483 216 C N -1.794 117.252 119.300 -0.423 0.000 2.697 216 C HA 0.329 4.789 4.460 0.001 0.000 0.267 216 C C 2.332 177.211 174.990 -0.187 0.000 1.278 216 C CA 0.472 59.333 59.018 -0.261 0.000 1.708 216 C CB -0.661 26.968 27.740 -0.185 0.000 1.860 216 C HN 0.423 nan 8.230 nan 0.000 0.589 217 S N 0.766 116.364 115.700 -0.171 0.000 2.461 217 S HA 0.120 4.591 4.470 0.001 0.000 0.228 217 S C 1.764 176.294 174.600 -0.117 0.000 1.005 217 S CA 0.711 58.856 58.200 -0.092 0.000 0.942 217 S CB -0.279 62.914 63.200 -0.011 0.000 0.776 217 S HN 0.734 nan 8.310 nan 0.000 0.514 218 L N 0.841 121.941 121.223 -0.205 0.000 2.027 218 L HA -0.104 4.237 4.340 0.001 0.000 0.206 218 L C 2.717 179.462 176.870 -0.208 0.000 1.074 218 L CA 1.300 56.000 54.840 -0.234 0.000 0.745 218 L CB -0.595 41.222 42.059 -0.402 0.000 0.898 218 L HN 0.333 nan 8.230 nan 0.000 0.433 219 A N 0.567 123.264 122.820 -0.204 0.000 1.883 219 A HA -0.141 4.179 4.320 0.001 0.000 0.217 219 A C -0.128 177.389 177.584 -0.111 0.000 1.186 219 A CA 1.847 53.792 52.037 -0.154 0.000 0.624 219 A CB -1.922 16.995 19.000 -0.139 0.000 0.822 219 A HN 0.348 nan 8.150 nan 0.000 0.444 220 P HA -0.095 nan 4.420 nan 0.000 0.219 220 P C 1.525 178.776 177.300 -0.081 0.000 1.150 220 P CA 0.858 63.913 63.100 -0.076 0.000 0.814 220 P CB -0.157 31.506 31.700 -0.062 0.000 0.787 221 L N -0.308 120.862 121.223 -0.089 0.000 2.044 221 L HA -0.094 4.246 4.340 0.001 0.000 0.205 221 L C 2.743 179.534 176.870 -0.132 0.000 1.075 221 L CA 1.503 56.278 54.840 -0.109 0.000 0.747 221 L CB -0.842 41.167 42.059 -0.083 0.000 0.903 221 L HN -0.118 nan 8.230 nan 0.000 0.435 222 K N 0.113 120.451 120.400 -0.104 0.000 2.059 222 K HA -0.298 4.022 4.320 0.001 0.000 0.212 222 K C 2.063 178.621 176.600 -0.070 0.000 1.050 222 K CA 2.111 58.355 56.287 -0.072 0.000 0.927 222 K CB -0.194 32.269 32.500 -0.062 0.000 0.714 222 K HN 0.215 nan 8.250 nan 0.000 0.447 223 E N 1.056 121.214 120.200 -0.070 0.000 2.110 223 E HA -0.225 4.126 4.350 0.001 0.000 0.193 223 E C 1.902 178.461 176.600 -0.068 0.000 0.988 223 E CA 1.478 57.843 56.400 -0.057 0.000 0.804 223 E CB 0.073 29.742 29.700 -0.051 0.000 0.745 223 E HN 0.316 nan 8.360 nan 0.000 0.458 224 E N 0.040 120.186 120.200 -0.089 0.000 2.077 224 E HA -0.198 4.152 4.350 0.001 0.000 0.193 224 E C 1.942 178.466 176.600 -0.126 0.000 0.989 224 E CA 1.439 57.779 56.400 -0.099 0.000 0.800 224 E CB -0.203 29.433 29.700 -0.108 0.000 0.746 224 E HN 0.348 nan 8.360 nan 0.000 0.452 225 L N 0.434 121.547 121.223 -0.184 0.000 2.046 225 L HA -0.142 4.198 4.340 0.001 0.000 0.208 225 L C 2.954 179.757 176.870 -0.112 0.000 1.077 225 L CA 1.542 56.257 54.840 -0.209 0.000 0.747 225 L CB -0.574 41.317 42.059 -0.281 0.000 0.896 225 L HN 0.154 nan 8.230 nan 0.000 0.432 226 R N 1.267 121.723 120.500 -0.074 0.000 2.091 226 R HA -0.193 4.147 4.340 0.001 0.000 0.238 226 R C 2.312 178.593 176.300 -0.032 0.000 1.136 226 R CA 2.073 58.150 56.100 -0.039 0.000 0.959 226 R CB -0.343 29.943 30.300 -0.023 0.000 0.856 226 R HN 0.582 nan 8.270 nan 0.000 0.437 227 I N -1.725 118.823 120.570 -0.036 0.000 3.059 227 I HA -0.025 4.146 4.170 0.001 0.000 0.270 227 I C 1.014 177.122 176.117 -0.015 0.000 1.238 227 I CA 0.562 61.849 61.300 -0.023 0.000 1.478 227 I CB 0.012 37.998 38.000 -0.022 0.000 1.097 227 I HN 0.054 nan 8.210 nan 0.000 0.455 228 Q N 2.008 121.795 119.800 -0.022 0.000 2.451 228 Q HA 0.147 4.488 4.340 0.001 0.000 0.206 228 Q C 1.584 177.601 176.000 0.028 0.000 0.947 228 Q CA 0.886 56.692 55.803 0.005 0.000 0.937 228 Q CB 0.395 29.136 28.738 0.005 0.000 1.025 228 Q HN 0.803 nan 8.270 nan 0.000 0.511 229 G N 0.809 109.611 108.800 0.003 0.000 2.160 229 G HA2 -0.261 3.699 3.960 0.001 0.000 0.251 229 G HA3 -0.261 3.699 3.960 0.001 0.000 0.251 229 G C 0.204 175.103 174.900 -0.002 0.000 1.008 229 G CA 0.268 45.375 45.100 0.011 0.000 0.724 229 G HN 0.227 nan 8.290 nan 0.000 0.514 230 V N 1.720 121.590 119.914 -0.072 0.000 2.475 230 V HA 0.096 4.217 4.120 0.001 0.000 0.292 230 V C 0.414 176.410 176.094 -0.163 0.000 1.003 230 V CA 0.033 62.178 62.300 -0.258 0.000 1.120 230 V CB 0.922 32.521 31.823 -0.374 0.000 0.937 230 V HN 0.337 nan 8.190 nan 0.000 0.476 231 P HA -0.037 nan 4.420 nan 0.000 0.220 231 P C 0.272 177.555 177.300 -0.028 0.000 1.152 231 P CA 0.826 63.890 63.100 -0.060 0.000 0.812 231 P CB 0.558 32.235 31.700 -0.037 0.000 0.792 232 K N -0.008 120.364 120.400 -0.047 0.000 2.471 232 K HA 0.507 4.828 4.320 0.001 0.000 0.252 232 K C -1.764 174.944 176.600 0.179 0.000 0.938 232 K CA -0.623 55.694 56.287 0.049 0.000 0.796 232 K CB 1.984 34.461 32.500 -0.039 0.000 1.161 232 K HN -0.332 nan 8.250 nan 0.000 0.425 233 V N 2.612 122.689 119.914 0.271 0.000 2.668 233 V HA 0.523 4.643 4.120 0.001 0.000 0.304 233 V C -0.735 175.591 176.094 0.387 0.000 1.071 233 V CA -0.707 61.818 62.300 0.374 0.000 0.894 233 V CB 1.967 33.943 31.823 0.255 0.000 1.008 233 V HN 0.900 nan 8.190 nan 0.000 0.425 234 T N 3.516 118.355 114.554 0.474 0.000 2.865 234 T HA 0.874 5.224 4.350 0.001 0.000 0.294 234 T C -1.808 173.222 174.700 0.551 0.000 1.119 234 T CA -0.375 61.945 62.100 0.366 0.000 1.007 234 T CB 1.826 70.847 68.868 0.255 0.000 1.225 234 T HN 0.930 nan 8.240 nan 0.000 0.515 235 Y N -1.177 119.349 120.300 0.376 0.000 2.638 235 Y HA 0.817 5.367 4.550 0.000 0.000 0.335 235 Y C -0.712 175.120 175.900 -0.113 0.000 1.155 235 Y CA -0.861 57.347 58.100 0.181 0.000 1.046 235 Y CB 1.456 39.984 38.460 0.115 0.000 1.303 235 Y HN 0.753 nan 8.280 nan 0.000 0.460 236 T N 0.189 114.542 114.554 -0.335 0.000 2.739 236 T HA 0.325 4.675 4.350 0.001 0.000 0.303 236 T C -2.200 172.141 174.700 -0.598 0.000 1.389 236 T CA -0.697 61.065 62.100 -0.563 0.000 1.001 236 T CB 1.878 70.069 68.868 -1.127 0.000 1.436 236 T HN 0.929 nan 8.240 nan 0.000 0.500 237 E N 1.158 121.060 120.200 -0.498 0.000 2.183 237 E HA 0.568 4.918 4.350 0.001 0.000 0.271 237 E C -1.476 174.824 176.600 -0.499 0.000 0.919 237 E CA -0.652 55.399 56.400 -0.582 0.000 0.781 237 E CB 0.736 30.272 29.700 -0.273 0.000 1.140 237 E HN 0.377 nan 8.360 nan 0.000 0.402 238 F N 2.973 122.643 119.950 -0.467 0.000 2.426 238 F HA 0.345 4.873 4.527 0.001 0.000 0.348 238 F C -0.005 175.592 175.800 -0.340 0.000 1.124 238 F CA -1.353 56.448 58.000 -0.332 0.000 1.008 238 F CB 1.118 39.950 39.000 -0.280 0.000 1.139 238 F HN 0.297 nan 8.300 nan 0.000 0.452 239 C N 4.677 123.949 119.300 -0.046 0.000 2.319 239 C HA 0.655 5.116 4.460 0.001 0.000 0.323 239 C C -0.802 174.158 174.990 -0.050 0.000 1.277 239 C CA -0.282 58.681 59.018 -0.091 0.000 1.517 239 C CB 0.396 28.090 27.740 -0.077 0.000 2.206 239 C HN 0.730 nan 8.230 nan 0.000 0.486 240 Q N 4.356 124.120 119.800 -0.059 0.000 2.558 240 Q HA 0.368 4.709 4.340 0.001 0.000 0.252 240 Q C 0.861 176.833 176.000 -0.046 0.000 1.015 240 Q CA 0.679 56.454 55.803 -0.048 0.000 0.720 240 Q CB 1.212 29.921 28.738 -0.048 0.000 1.215 240 Q HN 1.277 nan 8.270 nan 0.000 0.500 241 G N 3.182 111.957 108.800 -0.040 0.000 2.698 241 G HA2 -0.464 3.496 3.960 0.001 0.000 0.337 241 G HA3 -0.464 3.496 3.960 0.001 0.000 0.337 241 G C 0.963 175.847 174.900 -0.026 0.000 1.196 241 G CA 1.039 46.120 45.100 -0.033 0.000 0.965 241 G HN 0.573 nan 8.290 nan 0.000 0.550 242 R N 1.548 122.036 120.500 -0.020 0.000 2.189 242 R HA 0.163 4.504 4.340 0.001 0.000 0.218 242 R C 1.481 177.776 176.300 -0.010 0.000 1.074 242 R CA 1.850 57.946 56.100 -0.007 0.000 0.991 242 R CB -0.308 29.993 30.300 0.001 0.000 0.883 242 R HN 0.776 nan 8.270 nan 0.000 0.457 243 T N -1.285 113.252 114.554 -0.029 0.000 2.824 243 T HA 0.519 4.870 4.350 0.001 0.000 0.280 243 T C -0.305 174.330 174.700 -0.109 0.000 0.995 243 T CA -0.773 61.302 62.100 -0.041 0.000 1.009 243 T CB 1.471 70.325 68.868 -0.023 0.000 0.955 243 T HN 0.008 nan 8.240 nan 0.000 0.452 244 M N 3.843 123.338 119.600 -0.175 0.000 2.259 244 M HA 0.546 5.027 4.480 0.001 0.000 0.304 244 M C -0.553 175.284 176.300 -0.772 0.000 1.019 244 M CA -0.896 54.128 55.300 -0.460 0.000 0.922 244 M CB 2.236 34.597 32.600 -0.399 0.000 1.600 244 M HN 0.492 nan 8.290 nan 0.000 0.433 245 R N 1.736 121.681 120.500 -0.925 0.000 2.854 245 R HA 0.590 4.930 4.340 0.001 0.000 0.271 245 R C -1.472 174.064 176.300 -1.272 0.000 0.994 245 R CA -0.435 55.198 56.100 -0.779 0.000 0.945 245 R CB 2.218 32.401 30.300 -0.194 0.000 1.194 245 R HN 0.712 nan 8.270 nan 0.000 0.476 246 W N -0.151 120.983 121.300 -0.277 0.000 2.719 246 W HA 0.755 5.415 4.660 0.001 0.000 0.352 246 W C -0.478 175.717 176.519 -0.539 0.000 1.085 246 W CA -0.838 56.249 57.345 -0.430 0.000 1.187 246 W CB 2.297 31.608 29.460 -0.248 0.000 1.417 246 W HN 0.538 nan 8.180 nan 0.000 0.557 247 A N 2.232 124.720 122.820 -0.553 0.000 2.475 247 A HA 0.777 5.098 4.320 0.001 0.000 0.301 247 A C -2.027 175.563 177.584 0.010 0.000 1.059 247 A CA -0.636 51.191 52.037 -0.348 0.000 0.710 247 A CB 2.099 20.718 19.000 -0.635 0.000 1.288 247 A HN 0.532 nan 8.150 nan 0.000 0.408 248 L N 1.329 122.766 121.223 0.358 0.000 2.362 248 L HA 0.960 5.300 4.340 0.001 0.000 0.271 248 L C -0.152 177.188 176.870 0.784 0.000 1.002 248 L CA -0.026 55.157 54.840 0.572 0.000 0.818 248 L CB 1.806 44.139 42.059 0.458 0.000 1.298 248 L HN 1.327 nan 8.230 nan 0.000 0.420 249 A N 3.231 126.534 122.820 0.804 0.000 2.556 249 A HA 0.915 5.235 4.320 0.001 0.000 0.294 249 A C -2.065 176.031 177.584 0.853 0.000 1.091 249 A CA -0.263 52.146 52.037 0.621 0.000 0.704 249 A CB 1.089 20.152 19.000 0.105 0.000 1.300 249 A HN 1.036 nan 8.150 nan 0.000 0.406 250 W N -0.231 121.434 121.300 0.608 0.000 3.146 250 W HA 0.787 5.447 4.660 0.001 0.000 0.319 250 W C -0.833 175.788 176.519 0.170 0.000 1.258 250 W CA -0.416 57.150 57.345 0.368 0.000 1.189 250 W CB 1.070 30.612 29.460 0.137 0.000 1.412 250 W HN 1.067 nan 8.180 nan 0.000 0.567 251 S N 0.642 116.298 115.700 -0.073 0.000 2.541 251 S HA 0.526 4.996 4.470 0.001 0.000 0.271 251 S C -0.912 173.526 174.600 -0.270 0.000 1.133 251 S CA -0.666 57.357 58.200 -0.294 0.000 0.876 251 S CB 0.705 63.309 63.200 -0.992 0.000 1.105 251 S HN 0.522 nan 8.310 nan 0.000 0.470 252 F N 1.734 121.728 119.950 0.074 0.000 2.765 252 F HA 0.350 4.877 4.527 0.001 0.000 0.302 252 F C 0.155 175.869 175.800 -0.143 0.000 1.111 252 F CA -0.326 57.666 58.000 -0.014 0.000 1.359 252 F CB 0.039 39.026 39.000 -0.023 0.000 1.097 252 F HN 0.497 nan 8.300 nan 0.000 0.577 253 Y N 1.894 122.177 120.300 -0.030 0.000 2.442 253 Y HA 0.178 4.728 4.550 0.001 0.000 0.330 253 Y C 0.677 176.531 175.900 -0.077 0.000 1.129 253 Y CA -1.299 56.755 58.100 -0.076 0.000 1.365 253 Y CB -0.014 38.348 38.460 -0.163 0.000 1.233 253 Y HN 0.155 nan 8.280 nan 0.000 0.529 254 D N 0.000 120.441 120.400 0.068 0.000 6.856 254 D HA 0.000 4.640 4.640 0.001 0.000 0.175 254 D CA 0.000 54.029 54.000 0.048 0.000 0.868 254 D CB 0.000 40.816 40.800 0.026 0.000 0.688 254 D HN 0.000 nan 8.370 nan 0.000 0.683