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 3hao_1_B DATA FIRST_RESID 6 DATA SEQUENCE GRPEWIWLAL GTALMGLGTL YFLVKGMGVS DPDAKKFYAI TTLVPAIAFT DATA SEQUENCE MYLSMLLGYG LTMVPFGGEQ NPIYWARYAD WLFTTPLLAL DLALLVDADQ DATA SEQUENCE GTILALVGAD GIMIGTGLVG ALTKVYSYRF VWWAISTAAM LYILYVLFFG DATA SEQUENCE FTSKAESMRP EVASTFKVLR NVTVVLWSAY PVVWLIGSEG AGIVPLNIET DATA SEQUENCE LLFMVLDVSA KVGFGLILLR SRAIFG 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.832 3.960 -0.213 0.000 0.244 6 G C 0.000 174.977 174.900 0.129 0.000 0.946 6 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 7 R N 0.915 121.509 120.500 0.156 0.000 2.734 7 R HA 0.189 4.402 4.340 -0.213 0.000 0.266 7 R C -1.126 175.349 176.300 0.292 0.000 1.044 7 R CA -0.821 55.392 56.100 0.189 0.000 1.128 7 R CB 1.123 31.531 30.300 0.180 0.000 1.010 7 R HN 0.033 nan 8.270 nan 0.000 0.461 8 P HA -0.170 nan 4.420 nan 0.000 0.222 8 P C 0.403 177.673 177.300 -0.049 0.000 1.147 8 P CA 1.311 64.455 63.100 0.074 0.000 0.790 8 P CB 0.235 31.962 31.700 0.045 0.000 0.780 9 E N 0.194 120.436 120.200 0.069 0.000 2.479 9 E HA -0.089 4.133 4.350 -0.213 0.000 0.193 9 E C 1.927 178.531 176.600 0.006 0.000 1.049 9 E CA -0.110 56.320 56.400 0.051 0.000 0.870 9 E CB -1.347 28.474 29.700 0.202 0.000 0.944 9 E HN 0.520 nan 8.360 nan 0.000 0.492 10 W N 1.364 122.658 121.300 -0.010 0.000 2.331 10 W HA -0.227 4.305 4.660 -0.213 0.000 0.291 10 W C 1.440 177.921 176.519 -0.064 0.000 1.214 10 W CA 0.744 58.077 57.345 -0.020 0.000 1.228 10 W CB -0.788 28.659 29.460 -0.021 0.000 1.135 10 W HN 0.086 nan 8.180 nan 0.000 0.537 11 I N 0.831 120.605 120.570 -1.327 0.000 2.335 11 I HA -0.197 3.846 4.170 -0.213 0.000 0.251 11 I C 2.160 177.908 176.117 -0.614 0.000 1.129 11 I CA 1.780 62.221 61.300 -1.432 0.000 1.402 11 I CB -0.616 36.334 38.000 -1.750 0.000 1.069 11 I HN 0.042 nan 8.210 nan 0.000 0.424 12 W N -0.150 121.003 121.300 -0.245 0.000 2.418 12 W HA -0.021 4.513 4.660 -0.210 0.000 0.292 12 W C 2.238 178.763 176.519 0.009 0.000 1.213 12 W CA 0.082 57.370 57.345 -0.096 0.000 1.283 12 W CB -0.440 28.983 29.460 -0.062 0.000 1.119 12 W HN 0.046 nan 8.180 nan 0.000 0.542 13 L N 0.298 121.669 121.223 0.246 0.000 2.201 13 L HA -0.101 4.111 4.340 -0.213 0.000 0.212 13 L C 2.554 179.564 176.870 0.233 0.000 1.105 13 L CA 1.169 56.177 54.840 0.279 0.000 0.775 13 L CB -0.728 41.459 42.059 0.213 0.000 0.913 13 L HN 0.020 nan 8.230 nan 0.000 0.440 14 A N -0.714 122.221 122.820 0.191 0.000 1.984 14 A HA -0.036 4.157 4.320 -0.213 0.000 0.214 14 A C 2.071 179.715 177.584 0.099 0.000 1.173 14 A CA 0.616 52.762 52.037 0.181 0.000 0.673 14 A CB -0.260 18.911 19.000 0.285 0.000 0.830 14 A HN 0.280 nan 8.150 nan 0.000 0.453 15 L N -0.227 121.038 121.223 0.070 0.000 2.209 15 L HA 0.191 4.404 4.340 -0.213 0.000 0.207 15 L C 2.208 179.055 176.870 -0.038 0.000 1.094 15 L CA 2.004 56.871 54.840 0.046 0.000 0.790 15 L CB -0.729 41.396 42.059 0.109 0.000 0.932 15 L HN 0.250 nan 8.230 nan 0.000 0.447 16 G N -1.794 106.920 108.800 -0.144 0.000 2.421 16 G HA2 -0.169 3.664 3.960 -0.213 0.000 0.217 16 G HA3 -0.169 3.664 3.960 -0.213 0.000 0.217 16 G C 1.383 176.013 174.900 -0.449 0.000 1.143 16 G CA 0.990 45.778 45.100 -0.520 0.000 0.784 16 G HN 0.395 nan 8.290 nan 0.000 0.541 17 T N 1.699 116.150 114.554 -0.172 0.000 2.674 17 T HA 0.003 4.225 4.350 -0.213 0.000 0.265 17 T C 2.856 177.662 174.700 0.177 0.000 1.039 17 T CA 1.558 63.676 62.100 0.030 0.000 1.150 17 T CB -0.402 68.502 68.868 0.059 0.000 0.864 17 T HN 0.344 nan 8.240 nan 0.000 0.427 18 A N 1.331 124.213 122.820 0.105 0.000 1.865 18 A HA -0.024 4.169 4.320 -0.213 0.000 0.217 18 A C 2.343 179.952 177.584 0.042 0.000 1.191 18 A CA 1.354 53.448 52.037 0.095 0.000 0.623 18 A CB -0.968 18.069 19.000 0.062 0.000 0.826 18 A HN 0.470 nan 8.150 nan 0.000 0.444 19 L N -1.135 120.084 121.223 -0.006 0.000 2.046 19 L HA -0.216 3.996 4.340 -0.213 0.000 0.208 19 L C 2.844 179.691 176.870 -0.037 0.000 1.077 19 L CA 1.203 56.022 54.840 -0.035 0.000 0.747 19 L CB -0.550 41.477 42.059 -0.054 0.000 0.896 19 L HN 0.349 nan 8.230 nan 0.000 0.432 20 M N -0.396 119.199 119.600 -0.007 0.000 2.175 20 M HA -0.071 4.281 4.480 -0.213 0.000 0.264 20 M C 2.382 178.696 176.300 0.024 0.000 1.063 20 M CA 1.747 57.074 55.300 0.044 0.000 1.119 20 M CB -1.723 30.951 32.600 0.124 0.000 1.377 20 M HN 0.293 nan 8.290 nan 0.000 0.415 21 G N 0.338 109.175 108.800 0.062 0.000 2.404 21 G HA2 -0.130 3.702 3.960 -0.213 0.000 0.215 21 G HA3 -0.130 3.702 3.960 -0.213 0.000 0.215 21 G C 1.720 176.477 174.900 -0.239 0.000 1.174 21 G CA 0.383 45.295 45.100 -0.313 0.000 0.780 21 G HN 0.365 nan 8.290 nan 0.000 0.537 22 L N 0.824 121.973 121.223 -0.124 0.000 1.989 22 L HA -0.059 4.153 4.340 -0.213 0.000 0.211 22 L C 3.227 180.006 176.870 -0.151 0.000 1.071 22 L CA 1.298 56.072 54.840 -0.112 0.000 0.749 22 L CB -0.892 41.118 42.059 -0.083 0.000 0.890 22 L HN 0.336 nan 8.230 nan 0.000 0.431 23 G N -0.952 107.722 108.800 -0.209 0.000 2.469 23 G HA2 -0.270 3.563 3.960 -0.213 0.000 0.220 23 G HA3 -0.270 3.563 3.960 -0.213 0.000 0.220 23 G C 1.540 176.097 174.900 -0.571 0.000 1.136 23 G CA 1.455 46.296 45.100 -0.433 0.000 0.759 23 G HN 0.338 nan 8.290 nan 0.000 0.562 24 T N 1.349 115.733 114.554 -0.283 0.000 2.701 24 T HA -0.000 4.222 4.350 -0.213 0.000 0.263 24 T C 2.396 177.046 174.700 -0.083 0.000 1.040 24 T CA 0.841 62.853 62.100 -0.146 0.000 1.147 24 T CB -0.241 68.545 68.868 -0.136 0.000 0.865 24 T HN 0.119 nan 8.240 nan 0.000 0.426 25 L N -0.187 120.970 121.223 -0.109 0.000 2.012 25 L HA -0.161 4.051 4.340 -0.213 0.000 0.210 25 L C 2.470 179.369 176.870 0.049 0.000 1.073 25 L CA 1.939 56.755 54.840 -0.039 0.000 0.748 25 L CB -0.713 41.314 42.059 -0.053 0.000 0.891 25 L HN 0.291 nan 8.230 nan 0.000 0.431 26 Y N 0.347 120.596 120.300 -0.084 0.000 2.165 26 Y HA -0.295 4.127 4.550 -0.214 0.000 0.286 26 Y C 2.411 178.444 175.900 0.222 0.000 1.155 26 Y CA 1.433 59.542 58.100 0.014 0.000 1.164 26 Y CB -0.391 38.039 38.460 -0.049 0.000 0.978 26 Y HN -0.005 nan 8.280 nan 0.000 0.513 27 F N -0.869 119.087 119.950 0.011 0.000 2.186 27 F HA -0.140 4.258 4.527 -0.215 0.000 0.299 27 F C 2.233 178.050 175.800 0.029 0.000 1.090 27 F CA 0.822 58.845 58.000 0.038 0.000 1.307 27 F CB -1.495 37.593 39.000 0.146 0.000 1.019 27 F HN 0.192 nan 8.300 nan 0.000 0.489 28 L N -0.028 121.310 121.223 0.191 0.000 2.017 28 L HA -0.138 4.074 4.340 -0.213 0.000 0.208 28 L C 2.284 179.143 176.870 -0.020 0.000 1.073 28 L CA 1.462 56.346 54.840 0.074 0.000 0.745 28 L CB -0.992 41.092 42.059 0.042 0.000 0.894 28 L HN -0.062 nan 8.230 nan 0.000 0.432 29 V N -0.203 119.695 119.914 -0.028 0.000 2.392 29 V HA -0.287 3.705 4.120 -0.213 0.000 0.249 29 V C 2.711 178.726 176.094 -0.131 0.000 1.059 29 V CA 1.705 63.970 62.300 -0.059 0.000 1.051 29 V CB -0.817 30.994 31.823 -0.019 0.000 0.658 29 V HN 0.385 nan 8.190 nan 0.000 0.455 30 K N 0.860 121.137 120.400 -0.205 0.000 2.025 30 K HA -0.014 4.178 4.320 -0.213 0.000 0.207 30 K C 2.236 178.494 176.600 -0.570 0.000 1.049 30 K CA 1.468 57.575 56.287 -0.301 0.000 0.933 30 K CB -1.376 30.996 32.500 -0.213 0.000 0.714 30 K HN 0.472 nan 8.250 nan 0.000 0.438 31 G N 0.627 109.009 108.800 -0.697 0.000 2.421 31 G HA2 -0.236 3.596 3.960 -0.213 0.000 0.216 31 G HA3 -0.236 3.596 3.960 -0.213 0.000 0.216 31 G C 1.513 176.164 174.900 -0.415 0.000 1.171 31 G CA 0.816 45.354 45.100 -0.936 0.000 0.775 31 G HN 0.231 nan 8.290 nan 0.000 0.543 32 M N 1.118 120.584 119.600 -0.223 0.000 2.557 32 M HA 0.082 4.435 4.480 -0.213 0.000 0.259 32 M C 2.547 178.783 176.300 -0.107 0.000 1.086 32 M CA 0.806 56.031 55.300 -0.124 0.000 1.096 32 M CB 0.154 32.711 32.600 -0.072 0.000 1.424 32 M HN 0.304 nan 8.290 nan 0.000 0.488 33 G N -0.407 108.311 108.800 -0.137 0.000 2.539 33 G HA2 0.043 3.875 3.960 -0.213 0.000 0.215 33 G HA3 0.043 3.875 3.960 -0.213 0.000 0.215 33 G C 0.510 175.376 174.900 -0.057 0.000 1.141 33 G CA -0.121 44.931 45.100 -0.082 0.000 0.806 33 G HN 0.260 nan 8.290 nan 0.000 0.533 34 V N 1.786 121.642 119.914 -0.096 0.000 2.649 34 V HA 0.391 4.383 4.120 -0.213 0.000 0.292 34 V C 1.345 177.445 176.094 0.009 0.000 1.055 34 V CA 0.593 62.890 62.300 -0.006 0.000 1.023 34 V CB 1.773 33.587 31.823 -0.015 0.000 0.992 34 V HN 0.336 nan 8.190 nan 0.000 0.480 35 S N 2.555 118.293 115.700 0.065 0.000 2.505 35 S HA 0.111 4.453 4.470 -0.213 0.000 0.216 35 S C 0.531 175.175 174.600 0.073 0.000 1.018 35 S CA 0.032 58.262 58.200 0.051 0.000 0.911 35 S CB -0.142 63.085 63.200 0.045 0.000 0.818 35 S HN 0.851 nan 8.310 nan 0.000 0.497 36 D N 3.524 124.005 120.400 0.135 0.000 2.450 36 D HA 0.221 4.734 4.640 -0.213 0.000 0.247 36 D C -1.572 174.760 176.300 0.053 0.000 1.162 36 D CA -1.519 52.563 54.000 0.137 0.000 0.879 36 D CB 1.038 42.011 40.800 0.289 0.000 1.163 36 D HN -0.025 nan 8.370 nan 0.000 0.472 37 P HA -0.150 nan 4.420 nan 0.000 0.214 37 P C 0.617 177.911 177.300 -0.009 0.000 1.163 37 P CA 1.019 64.125 63.100 0.011 0.000 0.889 37 P CB 0.196 31.903 31.700 0.012 0.000 0.790 38 D N -0.994 119.408 120.400 0.004 0.000 2.117 38 D HA -0.123 4.390 4.640 -0.213 0.000 0.197 38 D C 2.016 178.332 176.300 0.026 0.000 0.987 38 D CA 1.622 55.619 54.000 -0.005 0.000 0.829 38 D CB -0.929 39.909 40.800 0.062 0.000 0.961 38 D HN 0.048 nan 8.370 nan 0.000 0.460 39 A N 0.780 123.568 122.820 -0.053 0.000 1.933 39 A HA -0.184 4.008 4.320 -0.213 0.000 0.218 39 A C 2.048 179.663 177.584 0.050 0.000 1.175 39 A CA 1.302 53.244 52.037 -0.159 0.000 0.628 39 A CB -0.287 18.243 19.000 -0.783 0.000 0.814 39 A HN 0.108 nan 8.150 nan 0.000 0.444 40 K N -0.278 120.140 120.400 0.030 0.000 2.057 40 K HA -0.133 4.059 4.320 -0.213 0.000 0.206 40 K C 2.249 178.888 176.600 0.064 0.000 1.050 40 K CA 1.280 57.609 56.287 0.069 0.000 0.935 40 K CB -0.148 32.358 32.500 0.009 0.000 0.715 40 K HN 0.452 nan 8.250 nan 0.000 0.439 41 K N 1.186 121.572 120.400 -0.023 0.000 2.057 41 K HA -0.162 4.030 4.320 -0.213 0.000 0.207 41 K C 1.909 178.468 176.600 -0.068 0.000 1.049 41 K CA 1.425 57.670 56.287 -0.071 0.000 0.931 41 K CB -0.333 32.080 32.500 -0.145 0.000 0.714 41 K HN -0.037 nan 8.250 nan 0.000 0.440 42 F N 0.929 120.852 119.950 -0.044 0.000 2.115 42 F HA -0.233 4.165 4.527 -0.215 0.000 0.300 42 F C 2.271 178.019 175.800 -0.088 0.000 1.092 42 F CA 1.693 59.643 58.000 -0.083 0.000 1.245 42 F CB -0.990 37.909 39.000 -0.168 0.000 0.995 42 F HN 0.070 nan 8.300 nan 0.000 0.481 43 Y N -0.672 119.675 120.300 0.078 0.000 2.224 43 Y HA -0.177 4.246 4.550 -0.212 0.000 0.289 43 Y C 2.429 178.343 175.900 0.023 0.000 1.146 43 Y CA 1.136 59.238 58.100 0.003 0.000 1.182 43 Y CB -0.908 37.530 38.460 -0.037 0.000 0.983 43 Y HN 0.029 nan 8.280 nan 0.000 0.524 44 A N -0.055 122.861 122.820 0.160 0.000 1.898 44 A HA -0.123 4.069 4.320 -0.213 0.000 0.216 44 A C 2.209 179.850 177.584 0.095 0.000 1.181 44 A CA 1.544 53.643 52.037 0.103 0.000 0.620 44 A CB -0.922 18.109 19.000 0.050 0.000 0.819 44 A HN 0.442 nan 8.150 nan 0.000 0.442 45 I N -0.354 120.262 120.570 0.076 0.000 2.142 45 I HA -0.208 3.834 4.170 -0.213 0.000 0.240 45 I C 2.337 178.523 176.117 0.115 0.000 1.078 45 I CA 1.798 63.147 61.300 0.081 0.000 1.343 45 I CB -0.599 37.440 38.000 0.066 0.000 1.046 45 I HN 0.224 nan 8.210 nan 0.000 0.405 46 T N -0.520 114.104 114.554 0.116 0.000 3.035 46 T HA -0.091 4.131 4.350 -0.213 0.000 0.268 46 T C 1.741 176.577 174.700 0.227 0.000 1.109 46 T CA 1.344 63.514 62.100 0.118 0.000 1.119 46 T CB -0.182 68.663 68.868 -0.039 0.000 0.900 46 T HN 0.343 nan 8.240 nan 0.000 0.503 47 T N 1.687 116.384 114.554 0.238 0.000 3.035 47 T HA 0.163 4.386 4.350 -0.213 0.000 0.259 47 T C 1.769 176.606 174.700 0.229 0.000 1.078 47 T CA 0.062 62.363 62.100 0.335 0.000 1.132 47 T CB -0.150 68.894 68.868 0.295 0.000 0.900 47 T HN 0.140 nan 8.240 nan 0.000 0.480 48 L N 1.682 123.006 121.223 0.167 0.000 2.046 48 L HA -0.024 4.189 4.340 -0.213 0.000 0.208 48 L C 2.281 179.237 176.870 0.144 0.000 1.077 48 L CA 1.506 56.422 54.840 0.127 0.000 0.747 48 L CB -0.789 41.328 42.059 0.097 0.000 0.896 48 L HN 0.037 nan 8.230 nan 0.000 0.432 49 V N 1.358 121.371 119.914 0.166 0.000 2.219 49 V HA -0.216 3.776 4.120 -0.213 0.000 0.248 49 V C -0.277 175.931 176.094 0.190 0.000 1.053 49 V CA 2.559 64.961 62.300 0.170 0.000 1.009 49 V CB -2.139 29.778 31.823 0.156 0.000 0.636 49 V HN 0.429 nan 8.190 nan 0.000 0.445 50 P HA -0.062 nan 4.420 nan 0.000 0.230 50 P C 1.358 178.776 177.300 0.196 0.000 1.158 50 P CA 1.690 64.905 63.100 0.191 0.000 0.769 50 P CB 0.044 31.829 31.700 0.142 0.000 0.807 51 A N 0.663 123.588 122.820 0.174 0.000 1.855 51 A HA -0.127 4.066 4.320 -0.213 0.000 0.215 51 A C 2.307 180.022 177.584 0.219 0.000 1.191 51 A CA 1.211 53.352 52.037 0.173 0.000 0.613 51 A CB -1.468 17.603 19.000 0.119 0.000 0.829 51 A HN 0.095 nan 8.150 nan 0.000 0.442 52 I N -0.108 120.560 120.570 0.162 0.000 2.179 52 I HA -0.295 3.747 4.170 -0.213 0.000 0.242 52 I C 2.967 179.177 176.117 0.155 0.000 1.088 52 I CA 1.131 62.508 61.300 0.128 0.000 1.357 52 I CB -0.329 37.742 38.000 0.118 0.000 1.051 52 I HN 0.359 nan 8.210 nan 0.000 0.409 53 A N 0.560 123.504 122.820 0.206 0.000 1.933 53 A HA -0.265 3.928 4.320 -0.213 0.000 0.218 53 A C 2.237 180.004 177.584 0.305 0.000 1.175 53 A CA 1.524 53.717 52.037 0.260 0.000 0.628 53 A CB -0.975 18.205 19.000 0.300 0.000 0.814 53 A HN 0.499 nan 8.150 nan 0.000 0.444 54 F N 2.041 122.072 119.950 0.136 0.000 2.134 54 F HA -0.184 4.215 4.527 -0.214 0.000 0.299 54 F C 2.630 178.488 175.800 0.097 0.000 1.097 54 F CA 2.417 60.480 58.000 0.104 0.000 1.264 54 F CB -0.672 38.360 39.000 0.052 0.000 1.001 54 F HN 0.325 nan 8.300 nan 0.000 0.479 55 T N -1.740 112.785 114.554 -0.048 0.000 2.821 55 T HA -0.167 4.055 4.350 -0.213 0.000 0.267 55 T C 1.912 176.506 174.700 -0.177 0.000 1.046 55 T CA 1.337 63.334 62.100 -0.172 0.000 1.139 55 T CB -0.394 68.475 68.868 0.002 0.000 0.871 55 T HN 0.188 nan 8.240 nan 0.000 0.454 56 M N 0.067 119.609 119.600 -0.097 0.000 2.156 56 M HA 0.146 4.499 4.480 -0.213 0.000 0.264 56 M C 2.149 178.329 176.300 -0.200 0.000 1.067 56 M CA 1.133 56.337 55.300 -0.160 0.000 1.131 56 M CB -1.393 31.098 32.600 -0.182 0.000 1.368 56 M HN 0.289 nan 8.290 nan 0.000 0.416 57 Y N 0.377 120.566 120.300 -0.185 0.000 2.181 57 Y HA -0.231 4.191 4.550 -0.213 0.000 0.288 57 Y C 2.358 178.146 175.900 -0.186 0.000 1.146 57 Y CA 1.264 59.264 58.100 -0.166 0.000 1.164 57 Y CB -0.509 37.890 38.460 -0.102 0.000 0.982 57 Y HN 0.100 nan 8.280 nan 0.000 0.515 58 L N -0.716 120.418 121.223 -0.148 0.000 2.012 58 L HA -0.236 3.976 4.340 -0.213 0.000 0.210 58 L C 2.315 179.121 176.870 -0.107 0.000 1.073 58 L CA 1.981 56.695 54.840 -0.210 0.000 0.748 58 L CB -1.110 40.672 42.059 -0.460 0.000 0.891 58 L HN 0.030 nan 8.230 nan 0.000 0.431 59 S N -0.801 114.824 115.700 -0.125 0.000 2.368 59 S HA -0.200 4.143 4.470 -0.213 0.000 0.225 59 S C 1.921 176.548 174.600 0.046 0.000 1.030 59 S CA 1.920 60.086 58.200 -0.057 0.000 0.999 59 S CB -0.308 62.817 63.200 -0.126 0.000 0.844 59 S HN 0.462 nan 8.310 nan 0.000 0.459 60 M N 0.326 119.898 119.600 -0.047 0.000 2.132 60 M HA -0.054 4.298 4.480 -0.213 0.000 0.263 60 M C 2.220 178.551 176.300 0.053 0.000 1.065 60 M CA 1.024 56.314 55.300 -0.017 0.000 1.122 60 M CB -0.467 31.994 32.600 -0.231 0.000 1.365 60 M HN 0.283 nan 8.290 nan 0.000 0.411 61 L N 0.855 122.102 121.223 0.040 0.000 2.079 61 L HA -0.137 4.076 4.340 -0.213 0.000 0.210 61 L C 1.711 178.629 176.870 0.081 0.000 1.081 61 L CA 1.838 56.735 54.840 0.095 0.000 0.752 61 L CB -0.459 41.661 42.059 0.102 0.000 0.896 61 L HN 0.264 nan 8.230 nan 0.000 0.433 62 L N -0.404 120.870 121.223 0.085 0.000 2.645 62 L HA 0.256 4.468 4.340 -0.213 0.000 0.235 62 L C 1.439 178.374 176.870 0.108 0.000 1.150 62 L CA 0.516 55.420 54.840 0.107 0.000 0.911 62 L CB -0.708 41.442 42.059 0.152 0.000 1.077 62 L HN 0.574 nan 8.230 nan 0.000 0.438 63 G N -1.723 107.117 108.800 0.066 0.000 2.176 63 G HA2 -0.295 3.538 3.960 -0.213 0.000 0.232 63 G HA3 -0.295 3.538 3.960 -0.213 0.000 0.232 63 G C -0.015 174.764 174.900 -0.202 0.000 0.986 63 G CA -0.432 44.626 45.100 -0.070 0.000 0.643 63 G HN 0.241 nan 8.290 nan 0.000 0.522 64 Y N -0.388 119.902 120.300 -0.017 0.000 2.458 64 Y HA 0.491 4.913 4.550 -0.214 0.000 0.322 64 Y C 1.682 177.473 175.900 -0.182 0.000 1.259 64 Y CA 0.379 58.444 58.100 -0.058 0.000 1.302 64 Y CB 1.336 39.755 38.460 -0.068 0.000 1.314 64 Y HN 0.953 nan 8.280 nan 0.000 0.509 65 G N 0.610 109.278 108.800 -0.220 0.000 2.153 65 G HA2 -0.296 3.537 3.960 -0.213 0.000 0.252 65 G HA3 -0.296 3.537 3.960 -0.213 0.000 0.252 65 G C -0.632 173.842 174.900 -0.711 0.000 0.994 65 G CA 0.328 44.800 45.100 -1.047 0.000 0.698 65 G HN 0.599 nan 8.290 nan 0.000 0.521 66 L N 0.266 121.383 121.223 -0.176 0.000 2.329 66 L HA 0.944 5.156 4.340 -0.213 0.000 0.279 66 L C -0.124 176.815 176.870 0.115 0.000 1.014 66 L CA 0.109 54.864 54.840 -0.140 0.000 0.814 66 L CB 2.537 44.385 42.059 -0.352 0.000 1.257 66 L HN 0.244 nan 8.230 nan 0.000 0.424 67 T N 4.524 119.137 114.554 0.099 0.000 2.889 67 T HA 0.548 4.770 4.350 -0.213 0.000 0.315 67 T C -1.191 173.508 174.700 -0.001 0.000 1.291 67 T CA -0.755 61.396 62.100 0.085 0.000 1.028 67 T CB 1.115 70.060 68.868 0.128 0.000 1.235 67 T HN 0.527 nan 8.240 nan 0.000 0.491 68 M N 4.034 123.617 119.600 -0.027 0.000 2.063 68 M HA 0.438 4.791 4.480 -0.213 0.000 0.348 68 M C -0.631 175.644 176.300 -0.041 0.000 1.180 68 M CA -0.723 54.546 55.300 -0.052 0.000 1.059 68 M CB 0.421 32.979 32.600 -0.069 0.000 1.544 68 M HN 0.307 nan 8.290 nan 0.000 0.447 69 V N 6.912 126.815 119.914 -0.019 0.000 2.483 69 V HA 0.551 4.543 4.120 -0.213 0.000 0.295 69 V C -2.082 173.990 176.094 -0.035 0.000 1.035 69 V CA -1.366 60.960 62.300 0.042 0.000 0.896 69 V CB 2.008 33.939 31.823 0.180 0.000 0.986 69 V HN 0.594 nan 8.190 nan 0.000 0.447 70 P HA 0.577 nan 4.420 nan 0.000 0.301 70 P C -1.386 175.919 177.300 0.008 0.000 1.348 70 P CA -0.262 62.771 63.100 -0.112 0.000 0.826 70 P CB 1.023 32.681 31.700 -0.068 0.000 0.945 71 F N -1.412 118.433 119.950 -0.175 0.000 2.703 71 F HA 0.620 5.025 4.527 -0.203 0.000 0.308 71 F C 0.532 176.161 175.800 -0.286 0.000 1.126 71 F CA -0.551 57.303 58.000 -0.244 0.000 0.959 71 F CB 0.467 39.247 39.000 -0.368 0.000 1.297 71 F HN 0.524 nan 8.300 nan 0.000 0.441 72 G N 0.418 109.229 108.800 0.019 0.000 2.179 72 G HA2 0.226 4.059 3.960 -0.213 0.000 0.257 72 G HA3 0.226 4.059 3.960 -0.213 0.000 0.257 72 G C 1.243 176.145 174.900 0.003 0.000 1.010 72 G CA 0.929 46.090 45.100 0.103 0.000 0.736 72 G HN 2.822 nan 8.290 nan 0.000 0.513 73 G N -1.649 107.133 108.800 -0.030 0.000 2.153 73 G HA2 -0.205 3.628 3.960 -0.213 0.000 0.252 73 G HA3 -0.205 3.628 3.960 -0.213 0.000 0.252 73 G C 0.056 174.894 174.900 -0.103 0.000 0.994 73 G CA 1.388 46.461 45.100 -0.044 0.000 0.698 73 G HN 1.081 nan 8.290 nan 0.000 0.521 74 E N -1.453 118.625 120.200 -0.203 0.000 2.433 74 E HA 0.522 4.744 4.350 -0.213 0.000 0.273 74 E C -0.822 175.582 176.600 -0.326 0.000 0.950 74 E CA -1.009 55.246 56.400 -0.241 0.000 0.796 74 E CB 1.235 30.780 29.700 -0.259 0.000 1.330 74 E HN 0.028 nan 8.360 nan 0.000 0.455 75 Q N 1.597 121.242 119.800 -0.258 0.000 2.390 75 Q HA 0.282 4.495 4.340 -0.213 0.000 0.249 75 Q C -1.668 174.159 176.000 -0.287 0.000 0.996 75 Q CA -0.103 55.556 55.803 -0.239 0.000 0.899 75 Q CB 0.382 29.031 28.738 -0.148 0.000 1.216 75 Q HN 0.273 nan 8.270 nan 0.000 0.465 76 N N 5.007 123.476 118.700 -0.384 0.000 2.408 76 N HA 0.411 5.024 4.740 -0.213 0.000 0.280 76 N C -2.616 172.809 175.510 -0.142 0.000 1.002 76 N CA -1.607 51.245 53.050 -0.330 0.000 0.907 76 N CB 1.466 39.573 38.487 -0.632 0.000 1.161 76 N HN 0.348 nan 8.380 nan 0.000 0.488 77 P HA 0.161 nan 4.420 nan 0.000 0.280 77 P C -0.886 176.355 177.300 -0.098 0.000 1.300 77 P CA 0.057 63.085 63.100 -0.121 0.000 0.785 77 P CB 0.639 32.258 31.700 -0.136 0.000 0.874 78 I N 5.066 125.591 120.570 -0.075 0.000 2.389 78 I HA 0.209 4.252 4.170 -0.213 0.000 0.288 78 I C 0.062 176.173 176.117 -0.011 0.000 0.999 78 I CA -1.105 60.207 61.300 0.021 0.000 1.129 78 I CB 0.886 38.958 38.000 0.121 0.000 1.288 78 I HN 0.291 nan 8.210 nan 0.000 0.444 79 Y N 6.230 126.599 120.300 0.114 0.000 2.613 79 Y HA 0.063 4.483 4.550 -0.217 0.000 0.354 79 Y C 1.213 177.156 175.900 0.073 0.000 1.063 79 Y CA -0.259 57.839 58.100 -0.003 0.000 1.384 79 Y CB 0.398 38.803 38.460 -0.091 0.000 1.199 79 Y HN 0.624 nan 8.280 nan 0.000 0.517 80 W N 0.905 122.314 121.300 0.182 0.000 2.905 80 W HA 0.156 4.683 4.660 -0.221 0.000 0.251 80 W C 0.963 177.579 176.519 0.163 0.000 1.305 80 W CA 0.739 58.229 57.345 0.242 0.000 1.465 80 W CB -0.805 28.715 29.460 0.100 0.000 1.122 80 W HN 0.547 nan 8.180 nan 0.000 0.659 81 A N 2.080 124.550 122.820 -0.583 0.000 2.125 81 A HA -0.146 4.047 4.320 -0.213 0.000 0.219 81 A C 2.194 179.501 177.584 -0.461 0.000 1.156 81 A CA 1.244 52.916 52.037 -0.607 0.000 0.671 81 A CB -0.587 18.036 19.000 -0.628 0.000 0.794 81 A HN 0.356 nan 8.150 nan 0.000 0.459 82 R N -1.519 118.626 120.500 -0.592 0.000 2.062 82 R HA -0.124 4.088 4.340 -0.213 0.000 0.231 82 R C 1.825 177.469 176.300 -1.093 0.000 1.136 82 R CA 1.683 57.120 56.100 -1.105 0.000 0.948 82 R CB -0.688 28.684 30.300 -1.546 0.000 0.845 82 R HN 0.621 nan 8.270 nan 0.000 0.430 83 Y N 1.104 121.082 120.300 -0.536 0.000 2.365 83 Y HA -0.216 4.191 4.550 -0.239 0.000 0.287 83 Y C 2.466 178.324 175.900 -0.071 0.000 1.162 83 Y CA 1.034 59.035 58.100 -0.165 0.000 1.260 83 Y CB -0.412 38.077 38.460 0.047 0.000 0.976 83 Y HN 0.191 nan 8.280 nan 0.000 0.548 84 A N -0.851 122.000 122.820 0.052 0.000 2.067 84 A HA -0.118 4.074 4.320 -0.213 0.000 0.217 84 A C 1.969 179.654 177.584 0.169 0.000 1.156 84 A CA 1.315 53.441 52.037 0.149 0.000 0.683 84 A CB -0.325 18.780 19.000 0.175 0.000 0.808 84 A HN 0.429 nan 8.150 nan 0.000 0.455 85 D N -0.975 119.410 120.400 -0.025 0.000 2.178 85 D HA -0.127 4.385 4.640 -0.213 0.000 0.217 85 D C 1.650 178.045 176.300 0.158 0.000 0.992 85 D CA 0.936 54.969 54.000 0.054 0.000 0.895 85 D CB -0.263 40.443 40.800 -0.155 0.000 1.031 85 D HN 0.458 nan 8.370 nan 0.000 0.453 86 W N 1.536 122.786 121.300 -0.083 0.000 2.276 86 W HA -0.224 4.319 4.660 -0.194 0.000 0.307 86 W C 2.374 178.803 176.519 -0.150 0.000 1.240 86 W CA 0.333 57.574 57.345 -0.175 0.000 1.249 86 W CB -1.628 27.647 29.460 -0.309 0.000 1.140 86 W HN 0.173 nan 8.180 nan 0.000 0.519 87 L N -0.448 120.809 121.223 0.057 0.000 2.081 87 L HA -0.224 3.989 4.340 -0.213 0.000 0.212 87 L C 2.027 178.716 176.870 -0.301 0.000 1.080 87 L CA 2.092 56.807 54.840 -0.208 0.000 0.754 87 L CB -0.914 40.863 42.059 -0.470 0.000 0.893 87 L HN -0.139 nan 8.230 nan 0.000 0.433 88 F N -1.704 118.298 119.950 0.086 0.000 2.678 88 F HA 0.107 4.513 4.527 -0.201 0.000 0.291 88 F C 2.357 178.201 175.800 0.074 0.000 1.123 88 F CA 0.801 58.845 58.000 0.074 0.000 1.395 88 F CB -0.939 38.102 39.000 0.069 0.000 1.121 88 F HN 0.147 nan 8.300 nan 0.000 0.592 89 T N -3.416 111.287 114.554 0.250 0.000 3.009 89 T HA -0.072 4.150 4.350 -0.213 0.000 0.258 89 T C 2.005 176.757 174.700 0.087 0.000 1.063 89 T CA 1.268 63.469 62.100 0.169 0.000 1.139 89 T CB -0.911 68.063 68.868 0.176 0.000 0.890 89 T HN 0.274 nan 8.240 nan 0.000 0.471 90 T N 0.496 115.064 114.554 0.022 0.000 2.812 90 T HA 0.065 4.287 4.350 -0.213 0.000 0.264 90 T C -0.357 174.439 174.700 0.161 0.000 1.042 90 T CA 0.613 62.702 62.100 -0.017 0.000 1.140 90 T CB -1.509 67.167 68.868 -0.320 0.000 0.870 90 T HN 0.312 nan 8.240 nan 0.000 0.445 91 P HA 0.129 nan 4.420 nan 0.000 0.219 91 P C 1.762 179.145 177.300 0.138 0.000 1.150 91 P CA 0.618 63.802 63.100 0.140 0.000 0.814 91 P CB -0.235 31.529 31.700 0.108 0.000 0.787 92 L N -1.000 120.302 121.223 0.131 0.000 2.083 92 L HA -0.126 4.086 4.340 -0.213 0.000 0.209 92 L C 2.698 179.620 176.870 0.086 0.000 1.083 92 L CA 1.165 56.073 54.840 0.114 0.000 0.752 92 L CB -0.878 41.252 42.059 0.119 0.000 0.899 92 L HN -0.088 nan 8.230 nan 0.000 0.433 93 L N -0.631 120.622 121.223 0.050 0.000 2.093 93 L HA -0.169 4.044 4.340 -0.213 0.000 0.208 93 L C 2.818 179.711 176.870 0.038 0.000 1.085 93 L CA 1.017 55.803 54.840 -0.090 0.000 0.755 93 L CB -0.612 41.356 42.059 -0.151 0.000 0.904 93 L HN 0.239 nan 8.230 nan 0.000 0.435 94 A N -0.199 122.695 122.820 0.123 0.000 1.930 94 A HA -0.190 4.002 4.320 -0.213 0.000 0.217 94 A C 2.158 179.874 177.584 0.221 0.000 1.175 94 A CA 1.195 53.318 52.037 0.144 0.000 0.627 94 A CB -0.566 18.512 19.000 0.129 0.000 0.815 94 A HN 0.297 nan 8.150 nan 0.000 0.443 95 L N 0.102 121.431 121.223 0.177 0.000 2.083 95 L HA -0.160 4.053 4.340 -0.213 0.000 0.209 95 L C 1.642 178.624 176.870 0.187 0.000 1.083 95 L CA 2.285 57.220 54.840 0.157 0.000 0.752 95 L CB -0.719 41.403 42.059 0.105 0.000 0.899 95 L HN 0.321 nan 8.230 nan 0.000 0.433 96 D N -0.691 119.852 120.400 0.238 0.000 2.097 96 D HA -0.172 4.340 4.640 -0.213 0.000 0.195 96 D C 2.298 178.861 176.300 0.439 0.000 0.989 96 D CA 1.467 55.690 54.000 0.371 0.000 0.827 96 D CB -0.114 40.943 40.800 0.427 0.000 0.966 96 D HN 0.346 nan 8.370 nan 0.000 0.456 97 L N 0.211 121.696 121.223 0.437 0.000 2.141 97 L HA -0.097 4.115 4.340 -0.213 0.000 0.209 97 L C 2.454 179.523 176.870 0.331 0.000 1.094 97 L CA 0.949 56.082 54.840 0.488 0.000 0.763 97 L CB -0.330 42.088 42.059 0.598 0.000 0.908 97 L HN -0.019 nan 8.230 nan 0.000 0.437 98 A N 0.217 123.230 122.820 0.323 0.000 1.898 98 A HA -0.121 4.072 4.320 -0.213 0.000 0.216 98 A C 2.228 179.747 177.584 -0.108 0.000 1.181 98 A CA 1.208 53.251 52.037 0.010 0.000 0.620 98 A CB -0.544 18.571 19.000 0.191 0.000 0.819 98 A HN 0.340 nan 8.150 nan 0.000 0.442 99 L N -0.681 120.566 121.223 0.039 0.000 2.056 99 L HA -0.135 4.078 4.340 -0.213 0.000 0.207 99 L C 2.550 179.497 176.870 0.129 0.000 1.078 99 L CA 0.802 55.649 54.840 0.012 0.000 0.749 99 L CB -0.613 41.366 42.059 -0.134 0.000 0.901 99 L HN 0.353 nan 8.230 nan 0.000 0.433 100 L N 0.118 121.498 121.223 0.262 0.000 2.021 100 L HA -0.215 3.998 4.340 -0.213 0.000 0.215 100 L C 2.146 178.977 176.870 -0.065 0.000 1.074 100 L CA 1.672 56.600 54.840 0.146 0.000 0.760 100 L CB -0.366 41.750 42.059 0.095 0.000 0.889 100 L HN 0.330 nan 8.230 nan 0.000 0.433 101 V N -4.718 115.040 119.914 -0.259 0.000 3.444 101 V HA 0.154 4.147 4.120 -0.213 0.000 0.308 101 V C 0.064 175.952 176.094 -0.343 0.000 1.371 101 V CA -0.212 61.845 62.300 -0.406 0.000 1.141 101 V CB -0.230 31.136 31.823 -0.762 0.000 1.037 101 V HN 0.414 nan 8.190 nan 0.000 0.433 102 D N 0.987 121.246 120.400 -0.235 0.000 2.689 102 D HA -0.173 4.339 4.640 -0.213 0.000 0.237 102 D C 0.663 176.820 176.300 -0.238 0.000 1.148 102 D CA 1.279 55.169 54.000 -0.184 0.000 0.656 102 D CB -1.244 39.479 40.800 -0.129 0.000 1.050 102 D HN 1.067 nan 8.370 nan 0.000 0.426 103 A N 0.608 123.213 122.820 -0.357 0.000 2.483 103 A HA 0.182 4.374 4.320 -0.213 0.000 0.238 103 A C 0.646 178.139 177.584 -0.151 0.000 1.070 103 A CA 0.075 51.891 52.037 -0.369 0.000 0.770 103 A CB 0.491 19.123 19.000 -0.613 0.000 1.008 103 A HN 0.209 nan 8.150 nan 0.000 0.497 104 D N 1.619 121.972 120.400 -0.078 0.000 2.317 104 D HA 0.041 4.554 4.640 -0.213 0.000 0.252 104 D C 1.089 177.397 176.300 0.014 0.000 1.174 104 D CA -0.030 53.955 54.000 -0.025 0.000 0.866 104 D CB 0.961 41.750 40.800 -0.017 0.000 1.127 104 D HN 0.691 nan 8.370 nan 0.000 0.467 105 Q N 2.820 122.625 119.800 0.009 0.000 2.268 105 Q HA -0.233 3.979 4.340 -0.213 0.000 0.213 105 Q C 1.639 177.667 176.000 0.047 0.000 0.995 105 Q CA 2.165 57.982 55.803 0.024 0.000 0.901 105 Q CB -0.203 28.543 28.738 0.013 0.000 0.921 105 Q HN 0.756 nan 8.270 nan 0.000 0.421 106 G N -0.970 107.860 108.800 0.049 0.000 2.422 106 G HA2 -0.242 3.591 3.960 -0.213 0.000 0.218 106 G HA3 -0.242 3.591 3.960 -0.213 0.000 0.218 106 G C 1.287 176.246 174.900 0.098 0.000 1.146 106 G CA 1.172 46.310 45.100 0.064 0.000 0.769 106 G HN 0.381 nan 8.290 nan 0.000 0.547 107 T N 1.440 116.062 114.554 0.114 0.000 2.708 107 T HA -0.071 4.151 4.350 -0.213 0.000 0.266 107 T C 2.366 177.184 174.700 0.198 0.000 1.037 107 T CA 1.044 63.249 62.100 0.176 0.000 1.146 107 T CB -0.162 68.838 68.868 0.220 0.000 0.865 107 T HN 0.272 nan 8.240 nan 0.000 0.435 108 I N 0.496 121.169 120.570 0.172 0.000 2.394 108 I HA -0.104 3.939 4.170 -0.213 0.000 0.251 108 I C 2.274 178.470 176.117 0.131 0.000 1.136 108 I CA 0.710 62.111 61.300 0.168 0.000 1.425 108 I CB -0.316 37.758 38.000 0.123 0.000 1.079 108 I HN 0.164 nan 8.210 nan 0.000 0.425 109 L N 1.159 122.446 121.223 0.107 0.000 2.056 109 L HA -0.076 4.136 4.340 -0.213 0.000 0.207 109 L C 2.565 179.494 176.870 0.098 0.000 1.078 109 L CA 2.018 56.910 54.840 0.086 0.000 0.749 109 L CB -0.698 41.401 42.059 0.066 0.000 0.901 109 L HN 0.158 nan 8.230 nan 0.000 0.433 110 A N -0.592 122.302 122.820 0.124 0.000 1.902 110 A HA -0.145 4.048 4.320 -0.213 0.000 0.217 110 A C 2.264 179.973 177.584 0.209 0.000 1.181 110 A CA 1.866 53.994 52.037 0.151 0.000 0.623 110 A CB -0.837 18.288 19.000 0.208 0.000 0.818 110 A HN 0.476 nan 8.150 nan 0.000 0.443 111 L N -0.576 120.773 121.223 0.210 0.000 1.976 111 L HA -0.185 4.027 4.340 -0.213 0.000 0.209 111 L C 2.584 179.548 176.870 0.158 0.000 1.071 111 L CA 1.453 56.408 54.840 0.192 0.000 0.746 111 L CB -0.632 41.496 42.059 0.115 0.000 0.890 111 L HN 0.250 nan 8.230 nan 0.000 0.432 112 V N 0.199 120.190 119.914 0.128 0.000 2.324 112 V HA -0.284 3.709 4.120 -0.213 0.000 0.250 112 V C 2.574 178.714 176.094 0.077 0.000 1.060 112 V CA 2.078 64.439 62.300 0.101 0.000 1.042 112 V CB -1.438 30.439 31.823 0.090 0.000 0.650 112 V HN 0.633 nan 8.190 nan 0.000 0.450 113 G N -0.451 108.394 108.800 0.074 0.000 2.421 113 G HA2 -0.224 3.608 3.960 -0.213 0.000 0.216 113 G HA3 -0.224 3.608 3.960 -0.213 0.000 0.216 113 G C 1.786 176.707 174.900 0.034 0.000 1.171 113 G CA 1.069 46.194 45.100 0.042 0.000 0.775 113 G HN 0.631 nan 8.290 nan 0.000 0.543 114 A N 0.618 123.477 122.820 0.066 0.000 1.940 114 A HA -0.125 4.067 4.320 -0.213 0.000 0.219 114 A C 2.102 179.732 177.584 0.077 0.000 1.176 114 A CA 2.125 54.204 52.037 0.071 0.000 0.631 114 A CB -0.567 18.574 19.000 0.236 0.000 0.814 114 A HN 0.418 nan 8.150 nan 0.000 0.446 115 D N -0.445 120.012 120.400 0.094 0.000 2.097 115 D HA -0.119 4.393 4.640 -0.213 0.000 0.195 115 D C 2.110 178.423 176.300 0.022 0.000 0.989 115 D CA 1.625 55.668 54.000 0.072 0.000 0.827 115 D CB -0.331 40.526 40.800 0.094 0.000 0.966 115 D HN 0.358 nan 8.370 nan 0.000 0.456 116 G N 1.252 110.060 108.800 0.013 0.000 2.446 116 G HA2 -0.225 3.607 3.960 -0.213 0.000 0.217 116 G HA3 -0.225 3.607 3.960 -0.213 0.000 0.217 116 G C 1.987 176.880 174.900 -0.012 0.000 1.168 116 G CA 0.636 45.727 45.100 -0.016 0.000 0.771 116 G HN 0.345 nan 8.290 nan 0.000 0.551 117 I N 0.410 120.978 120.570 -0.002 0.000 2.208 117 I HA -0.227 3.815 4.170 -0.213 0.000 0.245 117 I C 2.801 178.919 176.117 0.003 0.000 1.097 117 I CA 1.533 62.833 61.300 -0.000 0.000 1.363 117 I CB -0.226 37.770 38.000 -0.006 0.000 1.051 117 I HN 0.262 nan 8.210 nan 0.000 0.413 118 M N 0.729 120.327 119.600 -0.002 0.000 2.080 118 M HA -0.231 4.121 4.480 -0.213 0.000 0.260 118 M C 2.206 178.506 176.300 -0.001 0.000 1.068 118 M CA 2.016 57.302 55.300 -0.022 0.000 1.109 118 M CB 0.032 32.609 32.600 -0.037 0.000 1.342 118 M HN 0.091 nan 8.290 nan 0.000 0.405 119 I N 0.223 120.806 120.570 0.023 0.000 2.353 119 I HA -0.085 3.957 4.170 -0.213 0.000 0.248 119 I C 2.650 178.830 176.117 0.105 0.000 1.119 119 I CA 1.433 62.807 61.300 0.123 0.000 1.417 119 I CB -2.161 35.896 38.000 0.095 0.000 1.078 119 I HN 0.427 nan 8.210 nan 0.000 0.421 120 G N 1.100 109.907 108.800 0.012 0.000 2.404 120 G HA2 -0.243 3.590 3.960 -0.213 0.000 0.215 120 G HA3 -0.243 3.590 3.960 -0.213 0.000 0.215 120 G C 1.699 176.533 174.900 -0.110 0.000 1.174 120 G CA 1.514 46.583 45.100 -0.051 0.000 0.780 120 G HN 0.464 nan 8.290 nan 0.000 0.537 121 T N -1.271 113.256 114.554 -0.046 0.000 2.951 121 T HA 0.130 4.352 4.350 -0.213 0.000 0.268 121 T C 2.417 177.099 174.700 -0.031 0.000 1.073 121 T CA 1.399 63.493 62.100 -0.010 0.000 1.134 121 T CB -0.337 68.657 68.868 0.210 0.000 0.884 121 T HN 0.219 nan 8.240 nan 0.000 0.479 122 G N 1.655 110.448 108.800 -0.011 0.000 2.418 122 G HA2 -0.084 3.748 3.960 -0.213 0.000 0.217 122 G HA3 -0.084 3.748 3.960 -0.213 0.000 0.217 122 G C 1.426 176.282 174.900 -0.073 0.000 1.158 122 G CA 0.918 46.034 45.100 0.027 0.000 0.771 122 G HN 0.464 nan 8.290 nan 0.000 0.545 123 L N 0.833 121.843 121.223 -0.356 0.000 2.093 123 L HA 0.084 4.296 4.340 -0.213 0.000 0.208 123 L C 2.828 179.436 176.870 -0.437 0.000 1.085 123 L CA 1.251 55.636 54.840 -0.758 0.000 0.755 123 L CB -0.455 41.258 42.059 -0.576 0.000 0.904 123 L HN 0.071 nan 8.230 nan 0.000 0.435 124 V N 0.022 119.672 119.914 -0.440 0.000 2.515 124 V HA -0.167 3.825 4.120 -0.213 0.000 0.250 124 V C 2.539 178.320 176.094 -0.522 0.000 1.058 124 V CA 1.646 63.573 62.300 -0.621 0.000 1.064 124 V CB -1.369 29.754 31.823 -1.166 0.000 0.675 124 V HN 0.626 nan 8.190 nan 0.000 0.461 125 G N -0.381 108.267 108.800 -0.254 0.000 2.394 125 G HA2 -0.135 3.697 3.960 -0.213 0.000 0.214 125 G HA3 -0.135 3.697 3.960 -0.213 0.000 0.214 125 G C 1.680 176.730 174.900 0.249 0.000 1.176 125 G CA 0.759 45.950 45.100 0.152 0.000 0.786 125 G HN 0.593 nan 8.290 nan 0.000 0.533 126 A N -0.030 122.976 122.820 0.309 0.000 2.178 126 A HA 0.250 4.443 4.320 -0.213 0.000 0.218 126 A C 2.103 179.697 177.584 0.015 0.000 1.157 126 A CA 0.811 52.985 52.037 0.228 0.000 0.689 126 A CB -0.211 18.967 19.000 0.296 0.000 0.787 126 A HN 0.379 nan 8.150 nan 0.000 0.465 127 L N -1.187 120.003 121.223 -0.055 0.000 2.664 127 L HA 0.101 4.313 4.340 -0.213 0.000 0.233 127 L C 0.285 177.126 176.870 -0.048 0.000 1.113 127 L CA -0.192 54.605 54.840 -0.071 0.000 0.896 127 L CB 0.092 42.063 42.059 -0.147 0.000 1.163 127 L HN 0.051 nan 8.230 nan 0.000 0.497 128 T N 0.591 115.127 114.554 -0.030 0.000 2.901 128 T HA 0.059 4.281 4.350 -0.213 0.000 0.301 128 T C 1.105 175.821 174.700 0.027 0.000 1.012 128 T CA 0.101 62.232 62.100 0.052 0.000 1.135 128 T CB 1.318 70.323 68.868 0.229 0.000 0.936 128 T HN 0.201 nan 8.240 nan 0.000 0.539 129 K N 1.343 121.774 120.400 0.052 0.000 2.262 129 K HA 0.133 4.325 4.320 -0.213 0.000 0.200 129 K C 0.357 176.989 176.600 0.053 0.000 1.049 129 K CA 0.229 56.556 56.287 0.067 0.000 0.979 129 K CB 0.382 32.907 32.500 0.043 0.000 0.773 129 K HN 0.289 nan 8.250 nan 0.000 0.474 130 V N 2.944 122.849 119.914 -0.015 0.000 2.389 130 V HA -0.041 3.951 4.120 -0.213 0.000 0.264 130 V C 0.801 176.965 176.094 0.117 0.000 1.049 130 V CA -0.285 61.968 62.300 -0.079 0.000 0.932 130 V CB 0.140 31.612 31.823 -0.585 0.000 1.011 130 V HN 0.186 nan 8.190 nan 0.000 0.475 131 Y N 4.183 124.527 120.300 0.075 0.000 2.030 131 Y HA -0.312 4.108 4.550 -0.218 0.000 0.272 131 Y C 2.589 178.620 175.900 0.218 0.000 1.185 131 Y CA 2.265 60.432 58.100 0.113 0.000 1.120 131 Y CB -0.541 38.049 38.460 0.217 0.000 0.955 131 Y HN 0.627 nan 8.280 nan 0.000 0.495 132 S N -0.998 114.971 115.700 0.448 0.000 2.383 132 S HA -0.240 4.103 4.470 -0.213 0.000 0.229 132 S C 1.815 176.714 174.600 0.497 0.000 1.030 132 S CA 1.442 59.897 58.200 0.424 0.000 1.002 132 S CB -0.667 62.709 63.200 0.294 0.000 0.829 132 S HN 0.497 nan 8.310 nan 0.000 0.467 133 Y N 1.839 122.270 120.300 0.218 0.000 2.421 133 Y HA 0.047 4.470 4.550 -0.211 0.000 0.292 133 Y C 2.328 178.374 175.900 0.243 0.000 1.136 133 Y CA 0.354 58.559 58.100 0.174 0.000 1.255 133 Y CB -0.273 38.306 38.460 0.199 0.000 0.991 133 Y HN 0.162 nan 8.280 nan 0.000 0.552 134 R N -1.332 119.402 120.500 0.391 0.000 2.075 134 R HA -0.150 4.062 4.340 -0.213 0.000 0.232 134 R C 1.753 178.180 176.300 0.212 0.000 1.126 134 R CA 1.636 57.886 56.100 0.250 0.000 0.963 134 R CB -0.573 29.670 30.300 -0.095 0.000 0.858 134 R HN 0.247 nan 8.270 nan 0.000 0.435 135 F N -0.200 119.970 119.950 0.368 0.000 2.502 135 F HA -0.074 4.320 4.527 -0.222 0.000 0.298 135 F C 2.138 178.102 175.800 0.274 0.000 1.111 135 F CA 0.479 58.671 58.000 0.320 0.000 1.445 135 F CB -0.203 38.889 39.000 0.154 0.000 1.081 135 F HN -0.207 nan 8.300 nan 0.000 0.558 136 V N -1.679 118.377 119.914 0.237 0.000 2.379 136 V HA -0.260 3.732 4.120 -0.213 0.000 0.245 136 V C 1.913 177.918 176.094 -0.147 0.000 1.044 136 V CA 1.450 63.722 62.300 -0.047 0.000 1.036 136 V CB -0.661 30.952 31.823 -0.349 0.000 0.664 136 V HN 0.410 nan 8.190 nan 0.000 0.453 137 W N -1.312 120.030 121.300 0.069 0.000 2.436 137 W HA -0.113 4.398 4.660 -0.249 0.000 0.284 137 W C 2.385 178.870 176.519 -0.057 0.000 1.225 137 W CA 0.709 58.050 57.345 -0.007 0.000 1.271 137 W CB -0.365 29.093 29.460 -0.003 0.000 1.114 137 W HN 0.380 nan 8.180 nan 0.000 0.559 138 W N 1.127 122.405 121.300 -0.036 0.000 2.388 138 W HA -0.141 4.521 4.660 0.003 0.000 0.294 138 W C 2.268 178.723 176.519 -0.108 0.000 1.212 138 W CA 2.667 59.844 57.345 -0.279 0.000 1.271 138 W CB -0.574 28.681 29.460 -0.341 0.000 1.126 138 W HN -0.151 nan 8.180 nan 0.000 0.535 139 A N 0.510 123.359 122.820 0.049 0.000 1.898 139 A HA -0.156 4.036 4.320 -0.213 0.000 0.216 139 A C 1.984 179.427 177.584 -0.234 0.000 1.181 139 A CA 1.950 53.897 52.037 -0.150 0.000 0.620 139 A CB -0.979 18.088 19.000 0.111 0.000 0.819 139 A HN 0.390 nan 8.150 nan 0.000 0.442 140 I N -0.843 119.639 120.570 -0.145 0.000 2.315 140 I HA -0.190 3.852 4.170 -0.213 0.000 0.248 140 I C 2.791 178.837 176.117 -0.118 0.000 1.117 140 I CA 1.405 62.637 61.300 -0.114 0.000 1.404 140 I CB -0.207 37.761 38.000 -0.053 0.000 1.071 140 I HN 0.378 nan 8.210 nan 0.000 0.419 141 S N -0.287 115.323 115.700 -0.151 0.000 2.355 141 S HA -0.217 4.125 4.470 -0.213 0.000 0.222 141 S C 2.194 176.644 174.600 -0.251 0.000 1.031 141 S CA 2.198 60.296 58.200 -0.171 0.000 0.993 141 S CB -0.334 62.745 63.200 -0.202 0.000 0.859 141 S HN 0.468 nan 8.310 nan 0.000 0.453 142 T N 0.602 114.888 114.554 -0.447 0.000 2.995 142 T HA 0.161 4.384 4.350 -0.213 0.000 0.269 142 T C 1.648 176.201 174.700 -0.246 0.000 1.091 142 T CA 1.337 63.171 62.100 -0.445 0.000 1.128 142 T CB -0.471 67.912 68.868 -0.808 0.000 0.891 142 T HN 0.436 nan 8.240 nan 0.000 0.492 143 A N 0.721 123.418 122.820 -0.204 0.000 1.897 143 A HA 0.401 4.593 4.320 -0.213 0.000 0.215 143 A C 2.695 180.261 177.584 -0.030 0.000 1.181 143 A CA 1.538 53.512 52.037 -0.106 0.000 0.620 143 A CB -1.146 17.792 19.000 -0.103 0.000 0.821 143 A HN 0.602 nan 8.150 nan 0.000 0.443 144 A N -0.831 121.968 122.820 -0.036 0.000 1.933 144 A HA -0.113 4.079 4.320 -0.213 0.000 0.218 144 A C 2.210 179.859 177.584 0.108 0.000 1.175 144 A CA 1.833 53.889 52.037 0.033 0.000 0.628 144 A CB -0.502 18.497 19.000 -0.002 0.000 0.814 144 A HN 0.483 nan 8.150 nan 0.000 0.444 145 M N -0.326 119.297 119.600 0.038 0.000 2.117 145 M HA -0.076 4.276 4.480 -0.213 0.000 0.262 145 M C 1.989 178.346 176.300 0.095 0.000 1.065 145 M CA 1.606 56.951 55.300 0.075 0.000 1.114 145 M CB -0.657 31.942 32.600 -0.002 0.000 1.361 145 M HN 0.450 nan 8.290 nan 0.000 0.408 146 L N -1.113 120.145 121.223 0.059 0.000 2.093 146 L HA -0.240 3.972 4.340 -0.213 0.000 0.208 146 L C 2.529 179.464 176.870 0.107 0.000 1.085 146 L CA 1.217 56.096 54.840 0.066 0.000 0.755 146 L CB -1.034 41.044 42.059 0.032 0.000 0.904 146 L HN 0.298 nan 8.230 nan 0.000 0.435 147 Y N 0.880 121.193 120.300 0.021 0.000 2.145 147 Y HA -0.260 4.146 4.550 -0.240 0.000 0.286 147 Y C 2.348 178.299 175.900 0.086 0.000 1.145 147 Y CA 1.497 59.619 58.100 0.036 0.000 1.148 147 Y CB -0.219 38.240 38.460 -0.002 0.000 0.981 147 Y HN 0.005 nan 8.280 nan 0.000 0.507 148 I N -0.270 120.273 120.570 -0.046 0.000 2.179 148 I HA -0.325 3.718 4.170 -0.213 0.000 0.242 148 I C 2.112 178.105 176.117 -0.208 0.000 1.088 148 I CA 0.898 62.110 61.300 -0.147 0.000 1.357 148 I CB -0.434 37.600 38.000 0.056 0.000 1.051 148 I HN 0.282 nan 8.210 nan 0.000 0.409 149 L N -0.377 120.789 121.223 -0.094 0.000 2.046 149 L HA -0.249 3.964 4.340 -0.213 0.000 0.208 149 L C 2.575 179.444 176.870 -0.002 0.000 1.077 149 L CA 2.022 56.807 54.840 -0.091 0.000 0.747 149 L CB -1.747 40.289 42.059 -0.038 0.000 0.896 149 L HN 0.313 nan 8.230 nan 0.000 0.432 150 Y N 0.603 120.870 120.300 -0.055 0.000 2.181 150 Y HA -0.203 4.216 4.550 -0.218 0.000 0.288 150 Y C 2.550 178.499 175.900 0.082 0.000 1.146 150 Y CA 1.429 59.592 58.100 0.106 0.000 1.164 150 Y CB -0.075 38.409 38.460 0.040 0.000 0.982 150 Y HN -0.137 nan 8.280 nan 0.000 0.515 151 V N 0.444 120.312 119.914 -0.076 0.000 2.358 151 V HA -0.308 3.684 4.120 -0.213 0.000 0.246 151 V C 2.339 178.271 176.094 -0.271 0.000 1.047 151 V CA 1.977 64.156 62.300 -0.201 0.000 1.035 151 V CB -0.641 30.938 31.823 -0.406 0.000 0.658 151 V HN 0.443 nan 8.190 nan 0.000 0.452 152 L N -1.575 119.426 121.223 -0.370 0.000 2.141 152 L HA -0.133 4.079 4.340 -0.213 0.000 0.209 152 L C 2.270 179.170 176.870 0.051 0.000 1.094 152 L CA 1.653 56.292 54.840 -0.334 0.000 0.763 152 L CB -0.488 41.382 42.059 -0.315 0.000 0.908 152 L HN 0.342 nan 8.230 nan 0.000 0.437 153 F N -0.258 119.584 119.950 -0.181 0.000 2.147 153 F HA -0.112 4.289 4.527 -0.210 0.000 0.291 153 F C 2.129 177.704 175.800 -0.376 0.000 1.093 153 F CA 1.267 59.104 58.000 -0.272 0.000 1.263 153 F CB -0.027 38.748 39.000 -0.375 0.000 1.036 153 F HN -0.184 nan 8.300 nan 0.000 0.481 154 F N 0.239 120.049 119.950 -0.233 0.000 2.147 154 F HA 0.125 4.520 4.527 -0.220 0.000 0.291 154 F C 2.589 178.279 175.800 -0.182 0.000 1.093 154 F CA 1.362 59.157 58.000 -0.341 0.000 1.263 154 F CB -1.304 37.348 39.000 -0.580 0.000 1.036 154 F HN 0.010 nan 8.300 nan 0.000 0.481 155 G N -0.331 108.513 108.800 0.072 0.000 2.434 155 G HA2 -0.222 3.611 3.960 -0.213 0.000 0.214 155 G HA3 -0.222 3.611 3.960 -0.213 0.000 0.214 155 G C 1.518 176.546 174.900 0.213 0.000 1.202 155 G CA 0.561 45.747 45.100 0.143 0.000 0.788 155 G HN 0.168 nan 8.290 nan 0.000 0.539 156 F N 1.707 121.602 119.950 -0.092 0.000 2.234 156 F HA 0.019 4.427 4.527 -0.198 0.000 0.299 156 F C 3.040 178.643 175.800 -0.330 0.000 1.087 156 F CA 1.239 59.101 58.000 -0.230 0.000 1.340 156 F CB -0.926 37.968 39.000 -0.177 0.000 1.031 156 F HN 0.063 nan 8.300 nan 0.000 0.500 157 T N -1.459 113.158 114.554 0.106 0.000 2.821 157 T HA -0.177 4.045 4.350 -0.213 0.000 0.267 157 T C 2.349 177.010 174.700 -0.064 0.000 1.046 157 T CA 1.512 63.664 62.100 0.086 0.000 1.139 157 T CB -0.446 68.371 68.868 -0.084 0.000 0.871 157 T HN 0.269 nan 8.240 nan 0.000 0.454 158 S N 0.922 116.579 115.700 -0.071 0.000 2.382 158 S HA -0.102 4.240 4.470 -0.213 0.000 0.228 158 S C 1.912 176.459 174.600 -0.088 0.000 1.027 158 S CA 1.162 59.324 58.200 -0.064 0.000 0.991 158 S CB -0.180 63.005 63.200 -0.026 0.000 0.823 158 S HN 0.438 nan 8.310 nan 0.000 0.469 159 K N 0.439 120.761 120.400 -0.131 0.000 2.400 159 K HA 0.265 4.457 4.320 -0.213 0.000 0.194 159 K C 2.200 178.666 176.600 -0.224 0.000 1.033 159 K CA 0.566 56.751 56.287 -0.170 0.000 1.021 159 K CB -0.158 32.222 32.500 -0.199 0.000 0.808 159 K HN 0.438 nan 8.250 nan 0.000 0.505 160 A N 1.720 124.371 122.820 -0.282 0.000 1.972 160 A HA -0.160 4.032 4.320 -0.213 0.000 0.219 160 A C 1.597 179.113 177.584 -0.114 0.000 1.169 160 A CA 1.343 53.233 52.037 -0.245 0.000 0.635 160 A CB -0.148 18.704 19.000 -0.246 0.000 0.810 160 A HN 0.136 nan 8.150 nan 0.000 0.446 161 E N 0.498 120.644 120.200 -0.090 0.000 2.472 161 E HA -0.090 4.132 4.350 -0.213 0.000 0.200 161 E C 1.868 178.434 176.600 -0.057 0.000 1.046 161 E CA 1.141 57.505 56.400 -0.059 0.000 0.871 161 E CB -0.418 29.249 29.700 -0.053 0.000 0.806 161 E HN 0.786 nan 8.360 nan 0.000 0.533 162 S N -1.065 114.591 115.700 -0.073 0.000 2.540 162 S HA 0.156 4.499 4.470 -0.213 0.000 0.218 162 S C 0.951 175.516 174.600 -0.058 0.000 0.977 162 S CA -0.340 57.824 58.200 -0.061 0.000 0.918 162 S CB 0.207 63.368 63.200 -0.066 0.000 0.806 162 S HN -0.084 nan 8.310 nan 0.000 0.496 163 M N 2.706 122.267 119.600 -0.065 0.000 2.371 163 M HA 0.412 4.764 4.480 -0.213 0.000 0.301 163 M C 0.525 176.803 176.300 -0.035 0.000 1.173 163 M CA -0.537 54.730 55.300 -0.053 0.000 1.020 163 M CB 0.502 33.062 32.600 -0.067 0.000 1.490 163 M HN 0.316 nan 8.290 nan 0.000 0.485 164 R N 0.206 120.692 120.500 -0.025 0.000 2.590 164 R HA 0.207 4.420 4.340 -0.213 0.000 0.274 164 R C -2.178 174.112 176.300 -0.016 0.000 1.061 164 R CA -1.165 54.924 56.100 -0.018 0.000 1.081 164 R CB -0.561 29.733 30.300 -0.011 0.000 0.984 164 R HN 0.271 nan 8.270 nan 0.000 0.448 165 P HA -0.302 nan 4.420 nan 0.000 0.220 165 P C 1.000 178.293 177.300 -0.012 0.000 1.155 165 P CA 1.840 64.932 63.100 -0.014 0.000 0.880 165 P CB 0.121 31.812 31.700 -0.015 0.000 0.790 166 E N -0.308 119.884 120.200 -0.014 0.000 2.077 166 E HA -0.139 4.084 4.350 -0.213 0.000 0.193 166 E C 1.732 178.321 176.600 -0.017 0.000 0.989 166 E CA 1.473 57.864 56.400 -0.016 0.000 0.800 166 E CB -1.242 28.450 29.700 -0.013 0.000 0.746 166 E HN 0.020 nan 8.360 nan 0.000 0.452 167 V N 0.831 120.737 119.914 -0.014 0.000 2.379 167 V HA -0.110 3.882 4.120 -0.213 0.000 0.245 167 V C 2.431 178.536 176.094 0.018 0.000 1.044 167 V CA 1.582 63.872 62.300 -0.015 0.000 1.036 167 V CB -0.924 30.886 31.823 -0.022 0.000 0.664 167 V HN 0.455 nan 8.190 nan 0.000 0.453 168 A N -0.176 122.656 122.820 0.020 0.000 1.858 168 A HA -0.235 3.958 4.320 -0.213 0.000 0.216 168 A C 2.591 180.225 177.584 0.084 0.000 1.190 168 A CA 2.287 54.365 52.037 0.068 0.000 0.617 168 A CB -0.928 18.087 19.000 0.025 0.000 0.827 168 A HN 0.499 nan 8.150 nan 0.000 0.443 169 S N -0.872 114.840 115.700 0.020 0.000 2.370 169 S HA -0.170 4.172 4.470 -0.213 0.000 0.226 169 S C 2.039 176.617 174.600 -0.037 0.000 1.033 169 S CA 2.358 60.550 58.200 -0.012 0.000 1.011 169 S CB -0.822 62.364 63.200 -0.024 0.000 0.852 169 S HN 0.582 nan 8.310 nan 0.000 0.457 170 T N 1.589 116.120 114.554 -0.039 0.000 2.699 170 T HA -0.112 4.111 4.350 -0.213 0.000 0.268 170 T C 1.312 175.955 174.700 -0.095 0.000 1.036 170 T CA 1.660 63.709 62.100 -0.085 0.000 1.147 170 T CB -0.638 68.172 68.868 -0.097 0.000 0.862 170 T HN 0.582 nan 8.240 nan 0.000 0.446 171 F N 1.926 121.803 119.950 -0.121 0.000 2.134 171 F HA -0.015 4.382 4.527 -0.217 0.000 0.299 171 F C 2.109 177.860 175.800 -0.082 0.000 1.097 171 F CA 1.221 59.163 58.000 -0.096 0.000 1.264 171 F CB -0.264 38.699 39.000 -0.061 0.000 1.001 171 F HN -0.026 nan 8.300 nan 0.000 0.479 172 K N -0.160 119.986 120.400 -0.424 0.000 2.211 172 K HA -0.085 4.107 4.320 -0.213 0.000 0.203 172 K C 2.026 178.409 176.600 -0.363 0.000 1.050 172 K CA 1.215 57.219 56.287 -0.471 0.000 0.945 172 K CB -0.236 32.139 32.500 -0.209 0.000 0.732 172 K HN 0.214 nan 8.250 nan 0.000 0.451 173 V N 1.512 121.263 119.914 -0.271 0.000 2.270 173 V HA -0.242 3.750 4.120 -0.213 0.000 0.245 173 V C 2.158 178.092 176.094 -0.268 0.000 1.043 173 V CA 1.584 63.754 62.300 -0.217 0.000 1.014 173 V CB -0.343 31.377 31.823 -0.172 0.000 0.645 173 V HN 0.249 nan 8.190 nan 0.000 0.447 174 L N -0.246 120.769 121.223 -0.348 0.000 2.046 174 L HA -0.178 4.034 4.340 -0.213 0.000 0.208 174 L C 2.749 179.422 176.870 -0.327 0.000 1.077 174 L CA 1.866 56.461 54.840 -0.408 0.000 0.747 174 L CB -0.668 41.046 42.059 -0.574 0.000 0.896 174 L HN 0.261 nan 8.230 nan 0.000 0.432 175 R N 0.353 120.539 120.500 -0.523 0.000 2.091 175 R HA -0.181 4.032 4.340 -0.213 0.000 0.238 175 R C 1.997 178.136 176.300 -0.269 0.000 1.136 175 R CA 1.812 57.608 56.100 -0.506 0.000 0.959 175 R CB -0.198 29.527 30.300 -0.958 0.000 0.856 175 R HN 0.467 nan 8.270 nan 0.000 0.437 176 N N 0.280 118.844 118.700 -0.228 0.000 2.135 176 N HA -0.120 4.492 4.740 -0.213 0.000 0.186 176 N C 1.939 177.398 175.510 -0.085 0.000 1.027 176 N CA 1.201 54.171 53.050 -0.133 0.000 0.849 176 N CB -0.478 37.945 38.487 -0.107 0.000 1.002 176 N HN 0.032 nan 8.380 nan 0.000 0.425 177 V N 1.778 121.647 119.914 -0.075 0.000 2.278 177 V HA -0.278 3.714 4.120 -0.213 0.000 0.251 177 V C 2.255 178.386 176.094 0.060 0.000 1.062 177 V CA 2.063 64.369 62.300 0.010 0.000 1.038 177 V CB -1.040 30.800 31.823 0.028 0.000 0.646 177 V HN 0.388 nan 8.190 nan 0.000 0.447 178 T N -0.458 114.098 114.554 0.003 0.000 2.708 178 T HA -0.168 4.054 4.350 -0.213 0.000 0.266 178 T C 1.902 176.469 174.700 -0.221 0.000 1.037 178 T CA 1.664 63.668 62.100 -0.160 0.000 1.146 178 T CB -0.282 68.344 68.868 -0.403 0.000 0.865 178 T HN 0.295 nan 8.240 nan 0.000 0.435 179 V N 1.194 121.006 119.914 -0.171 0.000 2.295 179 V HA -0.142 3.851 4.120 -0.213 0.000 0.246 179 V C 2.677 178.770 176.094 -0.002 0.000 1.049 179 V CA 1.360 63.590 62.300 -0.116 0.000 1.024 179 V CB -0.640 31.098 31.823 -0.143 0.000 0.648 179 V HN 0.314 nan 8.190 nan 0.000 0.447 180 V N -0.401 119.521 119.914 0.014 0.000 2.427 180 V HA -0.204 3.788 4.120 -0.213 0.000 0.248 180 V C 2.194 178.367 176.094 0.132 0.000 1.051 180 V CA 1.783 64.115 62.300 0.053 0.000 1.048 180 V CB -0.438 31.405 31.823 0.033 0.000 0.666 180 V HN 0.426 nan 8.190 nan 0.000 0.456 181 L N -2.069 119.279 121.223 0.209 0.000 2.068 181 L HA -0.085 4.128 4.340 -0.213 0.000 0.204 181 L C 2.472 179.635 176.870 0.489 0.000 1.076 181 L CA 1.429 56.457 54.840 0.312 0.000 0.753 181 L CB -0.581 41.703 42.059 0.375 0.000 0.910 181 L HN 0.353 nan 8.230 nan 0.000 0.439 182 W N 0.701 122.100 121.300 0.166 0.000 2.338 182 W HA -0.207 4.307 4.660 -0.243 0.000 0.304 182 W C 3.092 179.711 176.519 0.167 0.000 1.212 182 W CA 1.459 58.880 57.345 0.128 0.000 1.264 182 W CB -1.221 28.205 29.460 -0.057 0.000 1.142 182 W HN 0.264 nan 8.180 nan 0.000 0.512 183 S N -0.301 115.594 115.700 0.325 0.000 2.500 183 S HA 0.002 4.344 4.470 -0.213 0.000 0.239 183 S C 1.798 176.524 174.600 0.210 0.000 0.989 183 S CA 1.070 59.394 58.200 0.207 0.000 0.951 183 S CB -0.507 62.766 63.200 0.122 0.000 0.759 183 S HN 0.112 nan 8.310 nan 0.000 0.523 184 A N -0.054 122.903 122.820 0.229 0.000 2.081 184 A HA 0.283 4.476 4.320 -0.213 0.000 0.214 184 A C 1.706 179.407 177.584 0.195 0.000 1.158 184 A CA 0.270 52.402 52.037 0.158 0.000 0.724 184 A CB -0.727 18.314 19.000 0.068 0.000 0.826 184 A HN 0.536 nan 8.150 nan 0.000 0.463 185 Y N 1.059 121.456 120.300 0.161 0.000 2.145 185 Y HA -0.134 4.287 4.550 -0.214 0.000 0.286 185 Y C 0.013 176.128 175.900 0.358 0.000 1.145 185 Y CA 2.185 60.424 58.100 0.231 0.000 1.148 185 Y CB -1.375 36.967 38.460 -0.197 0.000 0.981 185 Y HN 0.321 nan 8.280 nan 0.000 0.507 186 P HA -0.147 nan 4.420 nan 0.000 0.216 186 P C 1.753 179.488 177.300 0.726 0.000 1.150 186 P CA 1.749 65.163 63.100 0.525 0.000 0.837 186 P CB -0.041 31.788 31.700 0.216 0.000 0.786 187 V N 0.263 120.466 119.914 0.481 0.000 2.358 187 V HA -0.176 3.817 4.120 -0.213 0.000 0.246 187 V C 2.876 179.148 176.094 0.297 0.000 1.047 187 V CA 1.575 64.097 62.300 0.369 0.000 1.035 187 V CB -1.141 30.821 31.823 0.232 0.000 0.658 187 V HN -0.062 nan 8.190 nan 0.000 0.452 188 V N -1.266 118.802 119.914 0.257 0.000 2.343 188 V HA -0.302 3.690 4.120 -0.213 0.000 0.247 188 V C 1.989 178.202 176.094 0.199 0.000 1.051 188 V CA 2.401 64.747 62.300 0.075 0.000 1.036 188 V CB -0.713 30.966 31.823 -0.240 0.000 0.654 188 V HN 0.777 nan 8.190 nan 0.000 0.451 189 W N 0.021 121.482 121.300 0.269 0.000 2.381 189 W HA -0.190 4.408 4.660 -0.103 0.000 0.301 189 W C 2.226 178.852 176.519 0.179 0.000 1.205 189 W CA 1.561 59.102 57.345 0.327 0.000 1.285 189 W CB -0.147 29.642 29.460 0.548 0.000 1.133 189 W HN 0.196 nan 8.180 nan 0.000 0.521 190 L N 1.596 123.164 121.223 0.575 0.000 2.012 190 L HA -0.184 4.028 4.340 -0.213 0.000 0.210 190 L C 2.245 179.217 176.870 0.169 0.000 1.073 190 L CA 2.464 57.456 54.840 0.252 0.000 0.748 190 L CB -1.035 41.028 42.059 0.007 0.000 0.891 190 L HN 0.302 nan 8.230 nan 0.000 0.431 191 I N -3.607 117.037 120.570 0.124 0.000 3.793 191 I HA 0.326 4.368 4.170 -0.213 0.000 0.315 191 I C 1.184 177.328 176.117 0.044 0.000 1.275 191 I CA 0.275 61.617 61.300 0.072 0.000 1.214 191 I CB -0.924 37.104 38.000 0.047 0.000 1.018 191 I HN 0.169 nan 8.210 nan 0.000 0.439 192 G N 0.934 109.746 108.800 0.020 0.000 2.641 192 G HA2 0.228 4.060 3.960 -0.213 0.000 0.239 192 G HA3 0.228 4.060 3.960 -0.213 0.000 0.239 192 G C 0.644 175.517 174.900 -0.044 0.000 1.402 192 G CA 0.178 45.261 45.100 -0.028 0.000 1.046 192 G HN 0.174 nan 8.290 nan 0.000 0.565 193 S N -0.039 115.630 115.700 -0.053 0.000 2.400 193 S HA -0.109 4.233 4.470 -0.213 0.000 0.232 193 S C 2.041 176.582 174.600 -0.099 0.000 1.025 193 S CA 1.900 60.083 58.200 -0.029 0.000 0.993 193 S CB -0.173 63.032 63.200 0.009 0.000 0.808 193 S HN 0.601 nan 8.310 nan 0.000 0.478 194 E N 0.803 120.758 120.200 -0.407 0.000 2.230 194 E HA 0.196 4.418 4.350 -0.213 0.000 0.192 194 E C 1.658 177.640 176.600 -1.031 0.000 0.987 194 E CA 0.693 56.562 56.400 -0.884 0.000 0.841 194 E CB -0.321 28.297 29.700 -1.803 0.000 0.783 194 E HN 0.464 nan 8.360 nan 0.000 0.481 195 G N 0.179 108.622 108.800 -0.594 0.000 3.387 195 G HA2 0.333 4.165 3.960 -0.213 0.000 0.195 195 G HA3 0.333 4.165 3.960 -0.213 0.000 0.195 195 G C 1.190 176.269 174.900 0.299 0.000 1.853 195 G CA 0.031 45.039 45.100 -0.153 0.000 0.879 195 G HN 0.203 nan 8.290 nan 0.000 0.651 196 A N -0.793 122.242 122.820 0.359 0.000 2.131 196 A HA 0.314 4.507 4.320 -0.213 0.000 0.220 196 A C 2.108 179.840 177.584 0.247 0.000 1.158 196 A CA 1.957 54.175 52.037 0.302 0.000 0.665 196 A CB -1.053 18.029 19.000 0.138 0.000 0.795 196 A HN 2.269 nan 8.150 nan 0.000 0.460 197 G N -1.365 107.541 108.800 0.177 0.000 2.221 197 G HA2 -0.292 3.540 3.960 -0.213 0.000 0.265 197 G HA3 -0.292 3.540 3.960 -0.213 0.000 0.265 197 G C 0.623 175.572 174.900 0.081 0.000 1.041 197 G CA 0.663 45.837 45.100 0.124 0.000 0.807 197 G HN 0.506 nan 8.290 nan 0.000 0.502 198 I N -0.805 119.805 120.570 0.065 0.000 2.385 198 I HA 0.046 4.088 4.170 -0.213 0.000 0.244 198 I C 1.473 177.605 176.117 0.026 0.000 1.089 198 I CA 0.475 61.800 61.300 0.042 0.000 1.410 198 I CB -0.130 37.890 38.000 0.033 0.000 1.117 198 I HN 0.063 nan 8.210 nan 0.000 0.429 199 V N 4.106 124.030 119.914 0.016 0.000 2.530 199 V HA 0.146 4.138 4.120 -0.213 0.000 0.282 199 V C -2.004 174.095 176.094 0.007 0.000 1.048 199 V CA -1.349 60.952 62.300 0.002 0.000 0.997 199 V CB 0.342 32.151 31.823 -0.022 0.000 0.987 199 V HN 0.127 nan 8.190 nan 0.000 0.477 200 P HA 0.089 nan 4.420 nan 0.000 0.275 200 P C 0.780 178.103 177.300 0.039 0.000 1.228 200 P CA -0.450 62.667 63.100 0.029 0.000 0.786 200 P CB 1.303 33.024 31.700 0.035 0.000 0.927 201 L N 3.500 124.757 121.223 0.057 0.000 2.103 201 L HA -0.267 3.945 4.340 -0.213 0.000 0.215 201 L C 2.160 179.107 176.870 0.128 0.000 1.080 201 L CA 2.305 57.203 54.840 0.097 0.000 0.764 201 L CB -1.353 40.781 42.059 0.125 0.000 0.890 201 L HN 0.506 nan 8.230 nan 0.000 0.435 202 N N -0.664 118.117 118.700 0.136 0.000 2.188 202 N HA -0.205 4.407 4.740 -0.213 0.000 0.184 202 N C 1.751 177.398 175.510 0.228 0.000 1.018 202 N CA 1.796 54.973 53.050 0.212 0.000 0.858 202 N CB -0.545 38.047 38.487 0.176 0.000 0.989 202 N HN 0.331 nan 8.380 nan 0.000 0.426 203 I N 1.713 122.346 120.570 0.105 0.000 2.353 203 I HA -0.081 3.961 4.170 -0.213 0.000 0.248 203 I C 2.456 178.518 176.117 -0.092 0.000 1.119 203 I CA 0.781 62.080 61.300 -0.001 0.000 1.417 203 I CB -1.216 36.778 38.000 -0.010 0.000 1.078 203 I HN 0.278 nan 8.210 nan 0.000 0.421 204 E N 0.419 120.584 120.200 -0.059 0.000 2.153 204 E HA -0.188 4.034 4.350 -0.213 0.000 0.194 204 E C 1.962 178.504 176.600 -0.096 0.000 0.988 204 E CA 1.647 57.978 56.400 -0.115 0.000 0.811 204 E CB 0.189 29.849 29.700 -0.066 0.000 0.746 204 E HN 0.378 nan 8.360 nan 0.000 0.466 205 T N 1.525 116.084 114.554 0.008 0.000 2.904 205 T HA -0.071 4.152 4.350 -0.213 0.000 0.267 205 T C 1.642 176.326 174.700 -0.027 0.000 1.059 205 T CA 0.566 62.709 62.100 0.071 0.000 1.137 205 T CB -0.065 68.901 68.868 0.163 0.000 0.879 205 T HN 0.211 nan 8.240 nan 0.000 0.467 206 L N 0.652 121.695 121.223 -0.299 0.000 2.291 206 L HA 0.088 4.301 4.340 -0.213 0.000 0.214 206 L C 1.764 178.395 176.870 -0.398 0.000 1.120 206 L CA 1.476 55.909 54.840 -0.678 0.000 0.799 206 L CB -0.463 40.848 42.059 -1.246 0.000 0.925 206 L HN 0.327 nan 8.230 nan 0.000 0.446 207 L N -1.495 119.587 121.223 -0.236 0.000 2.249 207 L HA -0.075 4.138 4.340 -0.213 0.000 0.207 207 L C 2.111 178.996 176.870 0.025 0.000 1.090 207 L CA 0.394 55.139 54.840 -0.157 0.000 0.802 207 L CB -0.333 41.585 42.059 -0.235 0.000 0.947 207 L HN 0.139 nan 8.230 nan 0.000 0.453 208 F N -0.194 119.719 119.950 -0.061 0.000 2.754 208 F HA 0.042 4.438 4.527 -0.219 0.000 0.297 208 F C 2.150 178.029 175.800 0.133 0.000 1.122 208 F CA 0.340 58.350 58.000 0.016 0.000 1.400 208 F CB -0.184 38.894 39.000 0.130 0.000 1.117 208 F HN 0.067 nan 8.300 nan 0.000 0.587 209 M N -0.911 118.835 119.600 0.242 0.000 2.193 209 M HA -0.078 4.274 4.480 -0.213 0.000 0.265 209 M C 1.506 177.845 176.300 0.064 0.000 1.071 209 M CA 1.558 56.952 55.300 0.158 0.000 1.140 209 M CB -0.488 32.148 32.600 0.061 0.000 1.369 209 M HN -0.096 nan 8.290 nan 0.000 0.423 210 V N 1.556 121.480 119.914 0.015 0.000 2.427 210 V HA -0.243 3.750 4.120 -0.213 0.000 0.248 210 V C 2.431 178.550 176.094 0.042 0.000 1.051 210 V CA 1.417 63.713 62.300 -0.006 0.000 1.048 210 V CB -0.648 31.141 31.823 -0.057 0.000 0.666 210 V HN 0.479 nan 8.190 nan 0.000 0.456 211 L N -0.778 120.477 121.223 0.054 0.000 2.095 211 L HA -0.058 4.154 4.340 -0.213 0.000 0.204 211 L C 2.306 179.298 176.870 0.204 0.000 1.080 211 L CA 1.220 56.111 54.840 0.086 0.000 0.759 211 L CB -0.713 41.283 42.059 -0.104 0.000 0.914 211 L HN 0.232 nan 8.230 nan 0.000 0.439 212 D N 0.178 120.726 120.400 0.245 0.000 2.137 212 D HA -0.199 4.313 4.640 -0.213 0.000 0.189 212 D C 2.324 178.751 176.300 0.211 0.000 0.998 212 D CA 1.673 55.854 54.000 0.302 0.000 0.839 212 D CB -0.441 40.614 40.800 0.425 0.000 0.962 212 D HN 0.047 nan 8.370 nan 0.000 0.446 213 V N 0.851 120.846 119.914 0.136 0.000 2.324 213 V HA -0.253 3.739 4.120 -0.213 0.000 0.250 213 V C 2.540 178.714 176.094 0.133 0.000 1.060 213 V CA 1.951 64.306 62.300 0.093 0.000 1.042 213 V CB -0.586 31.251 31.823 0.024 0.000 0.650 213 V HN 0.133 nan 8.190 nan 0.000 0.450 214 S N 0.229 116.011 115.700 0.137 0.000 2.368 214 S HA -0.107 4.236 4.470 -0.213 0.000 0.224 214 S C 2.142 176.878 174.600 0.227 0.000 1.029 214 S CA 1.346 59.639 58.200 0.155 0.000 0.988 214 S CB -0.450 62.828 63.200 0.129 0.000 0.838 214 S HN 0.664 nan 8.310 nan 0.000 0.462 215 A N 0.937 123.907 122.820 0.251 0.000 2.119 215 A HA 0.030 4.222 4.320 -0.213 0.000 0.217 215 A C 1.961 179.703 177.584 0.263 0.000 1.153 215 A CA 1.035 53.254 52.037 0.303 0.000 0.692 215 A CB -0.090 19.088 19.000 0.297 0.000 0.799 215 A HN 0.415 nan 8.150 nan 0.000 0.458 216 K N -1.293 119.252 120.400 0.242 0.000 2.267 216 K HA 0.160 4.352 4.320 -0.213 0.000 0.213 216 K C 1.697 178.508 176.600 0.352 0.000 1.060 216 K CA 0.843 57.275 56.287 0.242 0.000 0.935 216 K CB -0.091 32.533 32.500 0.205 0.000 1.096 216 K HN 0.135 nan 8.250 nan 0.000 0.468 217 V N 1.315 121.401 119.914 0.287 0.000 2.548 217 V HA -0.104 3.888 4.120 -0.213 0.000 0.249 217 V C 2.195 178.502 176.094 0.355 0.000 1.055 217 V CA 2.114 64.603 62.300 0.315 0.000 1.065 217 V CB -0.719 31.169 31.823 0.108 0.000 0.681 217 V HN 0.526 nan 8.190 nan 0.000 0.462 218 G N -0.446 108.517 108.800 0.271 0.000 2.434 218 G HA2 -0.288 3.545 3.960 -0.213 0.000 0.214 218 G HA3 -0.288 3.545 3.960 -0.213 0.000 0.214 218 G C 1.534 176.585 174.900 0.252 0.000 1.202 218 G CA 0.943 46.176 45.100 0.221 0.000 0.788 218 G HN 0.427 nan 8.290 nan 0.000 0.539 219 F N 2.539 122.570 119.950 0.136 0.000 2.087 219 F HA -0.109 4.292 4.527 -0.210 0.000 0.299 219 F C 2.601 178.444 175.800 0.072 0.000 1.100 219 F CA 1.982 60.042 58.000 0.099 0.000 1.226 219 F CB -0.613 38.464 39.000 0.129 0.000 0.983 219 F HN 0.127 nan 8.300 nan 0.000 0.479 220 G N 0.357 109.453 108.800 0.493 0.000 2.446 220 G HA2 -0.309 3.523 3.960 -0.213 0.000 0.217 220 G HA3 -0.309 3.523 3.960 -0.213 0.000 0.217 220 G C 1.601 176.475 174.900 -0.043 0.000 1.168 220 G CA 1.012 46.222 45.100 0.183 0.000 0.771 220 G HN 0.452 nan 8.290 nan 0.000 0.551 221 L N 0.892 122.264 121.223 0.248 0.000 2.046 221 L HA 0.040 4.253 4.340 -0.213 0.000 0.208 221 L C 2.692 179.576 176.870 0.024 0.000 1.077 221 L CA 1.337 56.298 54.840 0.201 0.000 0.747 221 L CB -0.370 41.849 42.059 0.267 0.000 0.896 221 L HN 0.309 nan 8.230 nan 0.000 0.432 222 I N -1.258 119.291 120.570 -0.035 0.000 2.226 222 I HA -0.266 3.776 4.170 -0.213 0.000 0.245 222 I C 2.311 178.302 176.117 -0.210 0.000 1.100 222 I CA 1.203 62.426 61.300 -0.127 0.000 1.374 222 I CB -0.393 37.493 38.000 -0.190 0.000 1.057 222 I HN 0.350 nan 8.210 nan 0.000 0.413 223 L N 0.802 121.850 121.223 -0.291 0.000 2.068 223 L HA -0.056 4.157 4.340 -0.213 0.000 0.204 223 L C 2.175 178.843 176.870 -0.336 0.000 1.076 223 L CA 1.722 56.357 54.840 -0.343 0.000 0.753 223 L CB -0.418 41.435 42.059 -0.344 0.000 0.910 223 L HN 0.086 nan 8.230 nan 0.000 0.439 224 L N 0.084 121.084 121.223 -0.373 0.000 2.376 224 L HA -0.073 4.139 4.340 -0.213 0.000 0.219 224 L C 2.428 179.195 176.870 -0.171 0.000 1.133 224 L CA 1.054 55.623 54.840 -0.451 0.000 0.816 224 L CB -0.548 41.062 42.059 -0.748 0.000 0.933 224 L HN 0.431 nan 8.230 nan 0.000 0.449 225 R N -0.848 119.604 120.500 -0.080 0.000 2.317 225 R HA 0.109 4.321 4.340 -0.213 0.000 0.208 225 R C 0.932 177.244 176.300 0.021 0.000 0.914 225 R CA -0.049 56.066 56.100 0.026 0.000 1.060 225 R CB 0.115 30.449 30.300 0.056 0.000 1.015 225 R HN 0.028 nan 8.270 nan 0.000 0.498 226 S N 1.346 117.024 115.700 -0.036 0.000 2.565 226 S HA 0.107 4.449 4.470 -0.213 0.000 0.274 226 S C 1.330 175.966 174.600 0.061 0.000 1.309 226 S CA -0.922 57.260 58.200 -0.030 0.000 1.043 226 S CB 1.072 64.204 63.200 -0.112 0.000 0.939 226 S HN 0.486 nan 8.310 nan 0.000 0.504 227 R N 3.530 124.074 120.500 0.073 0.000 2.193 227 R HA -0.046 4.166 4.340 -0.213 0.000 0.229 227 R C 1.827 178.235 176.300 0.180 0.000 1.110 227 R CA 1.544 57.736 56.100 0.153 0.000 0.988 227 R CB -1.597 28.723 30.300 0.034 0.000 0.871 227 R HN 0.631 nan 8.270 nan 0.000 0.458 228 A N 2.749 125.579 122.820 0.017 0.000 2.084 228 A HA -0.121 4.072 4.320 -0.213 0.000 0.221 228 A C 2.277 179.769 177.584 -0.153 0.000 1.161 228 A CA 1.576 53.576 52.037 -0.062 0.000 0.653 228 A CB -0.654 18.272 19.000 -0.124 0.000 0.802 228 A HN 0.617 nan 8.150 nan 0.000 0.457 229 I N -5.278 115.140 120.570 -0.255 0.000 3.251 229 I HA 0.220 4.262 4.170 -0.213 0.000 0.277 229 I C -0.008 176.010 176.117 -0.165 0.000 1.268 229 I CA -0.224 60.790 61.300 -0.478 0.000 1.449 229 I CB -0.175 37.420 38.000 -0.675 0.000 1.083 229 I HN 0.044 nan 8.210 nan 0.000 0.464 230 F N 2.604 122.568 119.950 0.022 0.000 2.396 230 F HA 0.618 5.018 4.527 -0.212 0.000 0.343 230 F C 1.292 177.131 175.800 0.065 0.000 1.104 230 F CA -0.270 57.768 58.000 0.063 0.000 1.161 230 F CB 1.074 40.093 39.000 0.031 0.000 1.146 230 F HN -0.073 nan 8.300 nan 0.000 0.522 231 G N 0.000 108.930 108.800 0.216 0.000 5.446 231 G HA2 0.000 3.832 3.960 -0.213 0.000 0.244 231 G HA3 0.000 3.832 3.960 -0.213 0.000 0.244 231 G CA 0.000 45.184 45.100 0.141 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925