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 3jwd_1_O DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS VSASVGDRVT ITcRASQDIS TWLAWYQQKP GKAPKLLIYA DATA SEQUENCE ASTLQSGVPS RFSGSGSGTD FSLTINSLQP EDFATYYcQQ ANSFXFTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK LYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.342 176.300 0.070 0.000 2.045 1 D CA 0.000 54.081 54.000 0.135 0.000 0.868 1 D CB 0.000 40.907 40.800 0.179 0.000 0.688 2 I N -1.552 119.052 120.570 0.057 0.000 3.211 2 I HA 0.490 4.660 4.170 -0.000 0.000 0.297 2 I C -0.537 175.611 176.117 0.052 0.000 1.095 2 I CA -0.262 61.059 61.300 0.035 0.000 1.239 2 I CB 0.666 38.674 38.000 0.014 0.000 1.455 2 I HN 0.140 nan 8.210 nan 0.000 0.630 3 Q N 3.228 123.055 119.800 0.046 0.000 2.353 3 Q HA 0.523 4.863 4.340 -0.000 0.000 0.268 3 Q C -1.306 174.728 176.000 0.058 0.000 1.045 3 Q CA -0.941 54.894 55.803 0.052 0.000 0.811 3 Q CB 2.415 31.183 28.738 0.049 0.000 1.305 3 Q HN 0.545 nan 8.270 nan 0.000 0.447 4 M N 2.086 121.724 119.600 0.062 0.000 2.149 4 M HA 0.365 4.845 4.480 -0.000 0.000 0.342 4 M C -0.733 175.620 176.300 0.089 0.000 1.068 4 M CA -0.254 55.088 55.300 0.070 0.000 0.991 4 M CB 1.150 33.782 32.600 0.053 0.000 1.596 4 M HN 0.461 nan 8.290 nan 0.000 0.439 5 T N 4.024 118.638 114.554 0.100 0.000 2.934 5 T HA 0.426 4.776 4.350 -0.000 0.000 0.328 5 T C -0.166 174.613 174.700 0.132 0.000 1.068 5 T CA -0.776 61.388 62.100 0.106 0.000 1.018 5 T CB 0.850 69.770 68.868 0.087 0.000 1.009 5 T HN 0.621 nan 8.240 nan 0.000 0.471 6 Q N 1.399 121.291 119.800 0.155 0.000 2.274 6 Q HA 0.854 5.194 4.340 -0.000 0.000 0.260 6 Q C -0.929 175.171 176.000 0.166 0.000 0.974 6 Q CA -0.900 55.020 55.803 0.195 0.000 0.876 6 Q CB 1.605 30.497 28.738 0.256 0.000 1.297 6 Q HN 0.356 nan 8.270 nan 0.000 0.446 7 S N 2.114 117.909 115.700 0.159 0.000 2.569 7 S HA 0.627 5.097 4.470 -0.000 0.000 0.280 7 S C -2.613 172.054 174.600 0.112 0.000 1.111 7 S CA -1.184 57.088 58.200 0.120 0.000 0.887 7 S CB 1.760 65.016 63.200 0.093 0.000 1.095 7 S HN 0.565 nan 8.310 nan 0.000 0.476 8 P HA 0.255 nan 4.420 nan 0.000 0.274 8 P C 0.427 177.784 177.300 0.095 0.000 1.246 8 P CA -0.532 62.617 63.100 0.082 0.000 0.795 8 P CB 0.431 32.171 31.700 0.067 0.000 1.006 9 S N -1.610 114.141 115.700 0.086 0.000 2.562 9 S HA 0.141 4.611 4.470 -0.000 0.000 0.221 9 S C 0.578 175.228 174.600 0.083 0.000 0.975 9 S CA 0.240 58.494 58.200 0.090 0.000 0.918 9 S CB -0.362 62.886 63.200 0.081 0.000 0.772 9 S HN 0.456 nan 8.310 nan 0.000 0.531 10 S N 0.371 116.118 115.700 0.079 0.000 2.584 10 S HA 0.520 4.990 4.470 -0.000 0.000 0.282 10 S C -0.674 173.978 174.600 0.086 0.000 1.138 10 S CA -0.409 57.840 58.200 0.082 0.000 0.987 10 S CB 0.806 64.045 63.200 0.064 0.000 1.137 10 S HN 0.751 nan 8.310 nan 0.000 0.457 11 V N 1.857 121.833 119.914 0.104 0.000 3.229 11 V HA 1.060 5.180 4.120 -0.000 0.000 0.310 11 V C -0.450 175.733 176.094 0.148 0.000 1.206 11 V CA -0.527 61.836 62.300 0.105 0.000 1.051 11 V CB 1.625 33.497 31.823 0.082 0.000 1.183 11 V HN 1.348 nan 8.190 nan 0.000 0.466 12 S N -0.512 115.279 115.700 0.151 0.000 2.461 12 S HA 0.837 5.307 4.470 -0.000 0.000 0.245 12 S C -0.666 174.041 174.600 0.177 0.000 1.039 12 S CA 0.092 58.416 58.200 0.206 0.000 1.077 12 S CB 0.418 63.760 63.200 0.236 0.000 1.171 12 S HN 2.116 nan 8.310 nan 0.000 0.433 13 A N 2.105 125.048 122.820 0.204 0.000 2.423 13 A HA 0.958 5.278 4.320 -0.000 0.000 0.304 13 A C 0.010 177.746 177.584 0.253 0.000 1.104 13 A CA -0.815 51.317 52.037 0.158 0.000 0.757 13 A CB 1.670 20.711 19.000 0.069 0.000 1.313 13 A HN 0.729 nan 8.150 nan 0.000 0.423 14 S N -0.520 115.283 115.700 0.171 0.000 2.672 14 S HA 0.447 4.917 4.470 -0.000 0.000 0.276 14 S C 0.151 174.883 174.600 0.219 0.000 1.207 14 S CA -0.543 57.773 58.200 0.192 0.000 1.002 14 S CB 1.301 64.550 63.200 0.081 0.000 0.998 14 S HN 0.645 nan 8.310 nan 0.000 0.542 15 V N 2.196 122.263 119.914 0.255 0.000 2.509 15 V HA 0.360 4.480 4.120 -0.000 0.000 0.297 15 V C 1.441 177.575 176.094 0.067 0.000 1.014 15 V CA 1.711 64.125 62.300 0.190 0.000 1.127 15 V CB -0.282 31.647 31.823 0.178 0.000 0.925 15 V HN 1.272 nan 8.190 nan 0.000 0.480 16 G N 4.159 112.966 108.800 0.012 0.000 2.284 16 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 16 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 16 G C 0.133 175.011 174.900 -0.037 0.000 1.009 16 G CA 0.069 45.156 45.100 -0.021 0.000 0.625 16 G HN 0.710 nan 8.290 nan 0.000 0.501 17 D N 1.198 121.586 120.400 -0.020 0.000 2.424 17 D HA 0.353 4.993 4.640 -0.000 0.000 0.244 17 D C 0.922 177.181 176.300 -0.069 0.000 1.134 17 D CA -0.293 53.690 54.000 -0.028 0.000 0.881 17 D CB 0.460 41.261 40.800 0.003 0.000 1.191 17 D HN 0.458 nan 8.370 nan 0.000 0.445 18 R N 2.760 123.218 120.500 -0.070 0.000 2.491 18 R HA 0.268 4.608 4.340 -0.000 0.000 0.283 18 R C -1.113 175.128 176.300 -0.099 0.000 1.072 18 R CA -0.321 55.720 56.100 -0.098 0.000 1.048 18 R CB 0.434 30.684 30.300 -0.083 0.000 0.983 18 R HN 0.203 nan 8.270 nan 0.000 0.450 19 V N 4.242 124.073 119.914 -0.138 0.000 2.407 19 V HA 0.264 4.384 4.120 -0.000 0.000 0.291 19 V C -0.441 175.564 176.094 -0.149 0.000 1.018 19 V CA -0.618 61.600 62.300 -0.136 0.000 0.842 19 V CB 1.863 33.579 31.823 -0.178 0.000 0.996 19 V HN 0.822 nan 8.190 nan 0.000 0.426 20 T N 6.900 121.390 114.554 -0.106 0.000 2.786 20 T HA 0.710 5.060 4.350 -0.000 0.000 0.283 20 T C -0.345 174.312 174.700 -0.072 0.000 0.992 20 T CA -0.199 61.839 62.100 -0.103 0.000 0.954 20 T CB 0.874 69.700 68.868 -0.069 0.000 0.934 20 T HN 0.632 nan 8.240 nan 0.000 0.440 21 I N 0.814 121.326 120.570 -0.097 0.000 2.533 21 I HA 0.691 4.861 4.170 -0.000 0.000 0.290 21 I C 0.042 176.205 176.117 0.077 0.000 1.056 21 I CA -1.020 60.276 61.300 -0.007 0.000 1.057 21 I CB 2.220 40.222 38.000 0.003 0.000 1.240 21 I HN 0.547 nan 8.210 nan 0.000 0.423 22 T N 1.720 116.377 114.554 0.173 0.000 2.943 22 T HA 0.579 4.929 4.350 -0.000 0.000 0.284 22 T C -0.556 174.371 174.700 0.379 0.000 1.015 22 T CA -0.711 61.545 62.100 0.261 0.000 1.042 22 T CB 1.785 70.747 68.868 0.157 0.000 1.055 22 T HN 0.798 nan 8.240 nan 0.000 0.500 23 c N 2.416 121.280 118.600 0.440 0.000 2.397 23 c HA 0.730 5.300 4.570 -0.000 0.000 0.325 23 c C -0.096 174.176 174.090 0.304 0.000 1.201 23 c CA -0.705 55.838 56.329 0.357 0.000 1.377 23 c CB 0.254 42.930 42.510 0.277 0.000 2.038 23 c HN 1.098 nan 8.230 nan 0.000 0.457 24 R N 3.753 124.371 120.500 0.197 0.000 2.532 24 R HA 0.792 5.132 4.340 -0.000 0.000 0.295 24 R C -0.533 175.849 176.300 0.136 0.000 0.968 24 R CA -0.153 56.029 56.100 0.136 0.000 0.916 24 R CB 1.541 31.892 30.300 0.085 0.000 1.124 24 R HN 0.868 nan 8.270 nan 0.000 0.463 25 A N 1.467 124.362 122.820 0.125 0.000 2.355 25 A HA 0.310 4.630 4.320 -0.000 0.000 0.324 25 A C 0.709 178.331 177.584 0.064 0.000 1.117 25 A CA -0.528 51.578 52.037 0.114 0.000 0.785 25 A CB 1.557 20.663 19.000 0.176 0.000 1.254 25 A HN 0.921 nan 8.150 nan 0.000 0.453 26 S N 0.854 116.585 115.700 0.051 0.000 2.423 26 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 26 S C 0.680 175.294 174.600 0.023 0.000 1.014 26 S CA 1.120 59.339 58.200 0.033 0.000 0.965 26 S CB -0.177 63.041 63.200 0.029 0.000 0.785 26 S HN 0.746 nan 8.310 nan 0.000 0.495 27 Q N -0.218 119.599 119.800 0.028 0.000 2.615 27 Q HA 0.391 4.731 4.340 -0.000 0.000 0.298 27 Q C -1.904 174.118 176.000 0.037 0.000 1.023 27 Q CA -0.981 54.833 55.803 0.019 0.000 0.768 27 Q CB 1.181 29.920 28.738 0.003 0.000 1.500 27 Q HN 0.082 nan 8.270 nan 0.000 0.441 28 D N 1.803 122.220 120.400 0.028 0.000 2.358 28 D HA 0.131 4.771 4.640 -0.000 0.000 0.258 28 D C 0.044 176.391 176.300 0.079 0.000 1.223 28 D CA 0.188 54.215 54.000 0.046 0.000 0.886 28 D CB 0.509 41.322 40.800 0.022 0.000 1.120 28 D HN 0.528 nan 8.370 nan 0.000 0.482 29 I N 0.848 121.506 120.570 0.147 0.000 3.856 29 I HA 0.228 4.397 4.170 -0.000 0.000 0.330 29 I C 0.958 177.193 176.117 0.197 0.000 1.546 29 I CA -0.698 60.704 61.300 0.170 0.000 1.132 29 I CB 0.097 38.189 38.000 0.154 0.000 1.157 29 I HN 0.267 nan 8.210 nan 0.000 0.440 30 S N 2.736 118.522 115.700 0.144 0.000 4.054 30 S HA -0.313 4.157 4.470 -0.000 0.000 0.618 30 S C 1.163 175.805 174.600 0.069 0.000 2.026 30 S CA 2.748 60.975 58.200 0.044 0.000 4.205 30 S CB -1.388 61.767 63.200 -0.074 0.000 0.233 30 S HN 0.891 nan 8.310 nan 0.000 0.612 31 T N -1.833 112.580 114.554 -0.236 0.000 3.248 31 T HA 0.458 4.808 4.350 -0.000 0.000 0.271 31 T C -0.211 174.256 174.700 -0.387 0.000 1.005 31 T CA -0.049 61.901 62.100 -0.249 0.000 0.902 31 T CB -0.509 68.165 68.868 -0.322 0.000 1.102 31 T HN 0.503 nan 8.240 nan 0.000 0.548 32 W N 2.139 123.399 121.300 -0.066 0.000 2.085 32 W HA 0.617 5.277 4.660 -0.000 0.000 0.392 32 W C -0.400 175.968 176.519 -0.250 0.000 0.862 32 W CA -1.164 56.111 57.345 -0.118 0.000 1.542 32 W CB 0.456 29.851 29.460 -0.109 0.000 1.672 32 W HN 0.122 nan 8.180 nan 0.000 0.309 33 L N 2.552 123.715 121.223 -0.100 0.000 2.455 33 L HA 0.794 5.134 4.340 -0.000 0.000 0.264 33 L C -0.862 175.908 176.870 -0.168 0.000 0.968 33 L CA -0.596 54.044 54.840 -0.333 0.000 0.827 33 L CB 1.706 43.236 42.059 -0.882 0.000 1.317 33 L HN 0.220 nan 8.230 nan 0.000 0.407 34 A N 3.816 126.540 122.820 -0.159 0.000 2.365 34 A HA 0.774 5.094 4.320 -0.000 0.000 0.318 34 A C -1.989 175.505 177.584 -0.150 0.000 1.091 34 A CA -0.465 51.548 52.037 -0.040 0.000 0.763 34 A CB 0.984 20.050 19.000 0.110 0.000 1.248 34 A HN 0.699 nan 8.150 nan 0.000 0.442 35 W N 0.484 121.773 121.300 -0.019 0.000 2.606 35 W HA 0.672 5.332 4.660 -0.000 0.000 0.332 35 W C -0.885 175.590 176.519 -0.072 0.000 1.052 35 W CA 0.151 57.540 57.345 0.072 0.000 1.223 35 W CB 1.424 30.908 29.460 0.040 0.000 1.383 35 W HN 0.636 nan 8.180 nan 0.000 0.524 36 Y N 0.815 121.393 120.300 0.463 0.000 2.602 36 Y HA 0.443 4.993 4.550 -0.000 0.000 0.342 36 Y C -0.170 175.899 175.900 0.282 0.000 1.029 36 Y CA -1.329 56.970 58.100 0.333 0.000 1.080 36 Y CB 2.252 40.916 38.460 0.339 0.000 1.284 36 Y HN 0.276 nan 8.280 nan 0.000 0.485 37 Q N 2.052 122.013 119.800 0.269 0.000 2.331 37 Q HA 0.430 4.770 4.340 -0.000 0.000 0.272 37 Q C -1.899 174.076 176.000 -0.042 0.000 1.062 37 Q CA -0.805 54.951 55.803 -0.078 0.000 0.806 37 Q CB 2.559 31.241 28.738 -0.093 0.000 1.312 37 Q HN 0.827 nan 8.270 nan 0.000 0.431 38 Q N 3.086 122.791 119.800 -0.158 0.000 2.284 38 Q HA 0.427 4.767 4.340 -0.000 0.000 0.269 38 Q C -1.725 174.227 176.000 -0.080 0.000 1.026 38 Q CA -0.509 55.267 55.803 -0.046 0.000 0.831 38 Q CB 1.995 30.772 28.738 0.066 0.000 1.322 38 Q HN 0.577 nan 8.270 nan 0.000 0.419 39 K N 3.003 123.383 120.400 -0.034 0.000 2.221 39 K HA 0.566 4.886 4.320 -0.000 0.000 0.243 39 K C -2.592 174.012 176.600 0.006 0.000 0.968 39 K CA -2.098 54.181 56.287 -0.013 0.000 0.846 39 K CB 1.361 33.862 32.500 0.002 0.000 1.141 39 K HN 0.387 nan 8.250 nan 0.000 0.434 40 P HA -0.076 nan 4.420 nan 0.000 0.261 40 P C 0.584 177.892 177.300 0.013 0.000 1.183 40 P CA 1.103 64.215 63.100 0.020 0.000 0.761 40 P CB 0.338 32.055 31.700 0.029 0.000 0.785 41 G N 1.687 110.491 108.800 0.008 0.000 2.234 41 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 41 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 41 G C 0.210 175.109 174.900 -0.001 0.000 0.987 41 G CA 0.082 45.184 45.100 0.002 0.000 0.625 41 G HN 0.506 nan 8.290 nan 0.000 0.532 42 K N 0.686 121.087 120.400 0.002 0.000 2.123 42 K HA 0.832 5.152 4.320 -0.000 0.000 0.248 42 K C 0.619 177.217 176.600 -0.003 0.000 0.969 42 K CA 0.059 56.347 56.287 0.002 0.000 0.882 42 K CB 1.579 34.083 32.500 0.007 0.000 1.080 42 K HN 0.596 nan 8.250 nan 0.000 0.441 43 A N 2.203 125.022 122.820 -0.002 0.000 2.272 43 A HA 0.529 4.849 4.320 -0.000 0.000 0.275 43 A C -2.132 175.461 177.584 0.014 0.000 1.096 43 A CA -1.126 50.906 52.037 -0.008 0.000 0.822 43 A CB -0.526 18.470 19.000 -0.007 0.000 1.088 43 A HN 0.397 nan 8.150 nan 0.000 0.495 44 P HA 0.330 nan 4.420 nan 0.000 0.271 44 P C -0.751 176.645 177.300 0.159 0.000 1.233 44 P CA -0.084 63.071 63.100 0.091 0.000 0.789 44 P CB 0.411 32.130 31.700 0.032 0.000 0.951 45 K N 1.183 121.722 120.400 0.232 0.000 2.513 45 K HA 0.424 4.744 4.320 -0.000 0.000 0.251 45 K C -1.397 175.285 176.600 0.136 0.000 0.939 45 K CA -0.912 55.472 56.287 0.162 0.000 0.793 45 K CB 1.116 33.661 32.500 0.075 0.000 1.241 45 K HN 0.221 nan 8.250 nan 0.000 0.431 46 L N 5.606 126.846 121.223 0.030 0.000 2.380 46 L HA 0.245 4.585 4.340 -0.000 0.000 0.273 46 L C -0.234 176.570 176.870 -0.109 0.000 1.138 46 L CA 0.508 55.233 54.840 -0.191 0.000 0.832 46 L CB 0.587 42.562 42.059 -0.140 0.000 1.124 46 L HN 0.869 nan 8.230 nan 0.000 0.454 47 L N 4.600 125.741 121.223 -0.136 0.000 2.614 47 L HA 0.378 4.718 4.340 -0.000 0.000 0.185 47 L C 0.016 176.874 176.870 -0.020 0.000 1.098 47 L CA -0.017 54.758 54.840 -0.109 0.000 0.852 47 L CB 0.180 42.120 42.059 -0.198 0.000 1.213 47 L HN 0.413 nan 8.230 nan 0.000 0.491 48 I N 0.582 121.179 120.570 0.045 0.000 2.497 48 I HA 0.220 4.390 4.170 -0.000 0.000 0.284 48 I C -1.068 175.134 176.117 0.142 0.000 1.060 48 I CA -0.771 60.581 61.300 0.087 0.000 1.071 48 I CB 1.742 39.809 38.000 0.111 0.000 1.216 48 I HN 0.048 nan 8.210 nan 0.000 0.442 49 Y N 4.263 124.592 120.300 0.047 0.000 2.545 49 Y HA 0.756 5.306 4.550 -0.000 0.000 0.324 49 Y C 1.035 176.989 175.900 0.091 0.000 1.220 49 Y CA -0.615 57.526 58.100 0.069 0.000 1.290 49 Y CB 0.962 39.466 38.460 0.074 0.000 1.355 49 Y HN 0.676 nan 8.280 nan 0.000 0.516 50 A N 0.627 123.577 122.820 0.217 0.000 2.816 50 A HA -0.048 4.272 4.320 -0.000 0.000 0.270 50 A C 1.437 178.975 177.584 -0.077 0.000 1.413 50 A CA 1.462 53.528 52.037 0.049 0.000 0.866 50 A CB -2.443 16.522 19.000 -0.058 0.000 1.032 50 A HN 2.668 nan 8.150 nan 0.000 0.642 51 A N -3.095 119.712 122.820 -0.021 0.000 2.829 51 A HA 0.009 4.329 4.320 -0.000 0.000 0.267 51 A C 1.740 179.355 177.584 0.052 0.000 1.370 51 A CA 2.672 54.711 52.037 0.003 0.000 0.900 51 A CB -2.042 16.906 19.000 -0.087 0.000 1.044 51 A HN 2.733 nan 8.150 nan 0.000 0.691 52 S N -5.340 110.343 115.700 -0.028 0.000 3.294 52 S HA 0.124 4.594 4.470 -0.000 0.000 0.195 52 S C 0.345 174.864 174.600 -0.135 0.000 0.943 52 S CA 0.800 58.971 58.200 -0.049 0.000 1.266 52 S CB -0.451 62.721 63.200 -0.047 0.000 1.152 52 S HN 1.123 nan 8.310 nan 0.000 0.386 53 T N 4.458 118.842 114.554 -0.283 0.000 2.871 53 T HA 0.395 4.745 4.350 -0.000 0.000 0.296 53 T C -0.017 174.434 174.700 -0.414 0.000 0.998 53 T CA 0.160 62.004 62.100 -0.428 0.000 1.162 53 T CB 0.187 68.584 68.868 -0.783 0.000 0.947 53 T HN 0.307 nan 8.240 nan 0.000 0.536 54 L N 2.954 124.070 121.223 -0.179 0.000 2.475 54 L HA 0.394 4.734 4.340 -0.000 0.000 0.250 54 L C 0.270 177.174 176.870 0.056 0.000 1.224 54 L CA 0.077 54.891 54.840 -0.044 0.000 0.821 54 L CB 0.817 42.883 42.059 0.012 0.000 1.141 54 L HN 0.650 nan 8.230 nan 0.000 0.494 55 Q N -0.000 119.868 119.800 0.114 0.000 2.351 55 Q HA 0.458 4.798 4.340 -0.000 0.000 0.273 55 Q C -0.925 175.143 176.000 0.113 0.000 1.077 55 Q CA -0.523 55.387 55.803 0.179 0.000 0.843 55 Q CB 1.679 30.505 28.738 0.146 0.000 1.367 55 Q HN 0.647 nan 8.270 nan 0.000 0.449 56 S N 1.312 117.074 115.700 0.104 0.000 2.443 56 S HA 0.493 4.963 4.470 -0.000 0.000 0.284 56 S C 0.850 175.484 174.600 0.056 0.000 1.206 56 S CA 0.147 58.389 58.200 0.071 0.000 1.074 56 S CB 0.018 63.253 63.200 0.058 0.000 0.963 56 S HN 1.441 nan 8.310 nan 0.000 0.501 57 G N 1.629 110.462 108.800 0.056 0.000 2.184 57 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.206 57 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.206 57 G C -0.126 174.812 174.900 0.063 0.000 0.995 57 G CA -0.227 44.905 45.100 0.053 0.000 0.651 57 G HN 0.995 nan 8.290 nan 0.000 0.511 58 V N 2.303 122.260 119.914 0.072 0.000 2.394 58 V HA 0.520 4.640 4.120 -0.000 0.000 0.282 58 V C -1.399 174.787 176.094 0.153 0.000 1.031 58 V CA -1.535 60.822 62.300 0.095 0.000 0.881 58 V CB 1.485 33.336 31.823 0.047 0.000 0.982 58 V HN 0.143 nan 8.190 nan 0.000 0.451 59 P HA 0.082 nan 4.420 nan 0.000 0.269 59 P C 0.749 178.154 177.300 0.175 0.000 1.215 59 P CA -0.111 63.100 63.100 0.184 0.000 0.780 59 P CB 0.466 32.279 31.700 0.187 0.000 0.898 60 S N 1.127 116.862 115.700 0.058 0.000 2.607 60 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 60 S C 1.044 175.605 174.600 -0.064 0.000 0.969 60 S CA -0.057 58.154 58.200 0.019 0.000 0.927 60 S CB -0.705 62.492 63.200 -0.004 0.000 0.772 60 S HN 0.537 nan 8.310 nan 0.000 0.533 61 R N 0.238 120.629 120.500 -0.181 0.000 2.541 61 R HA 0.349 4.689 4.340 -0.000 0.000 0.245 61 R C -1.044 174.803 176.300 -0.755 0.000 1.154 61 R CA -0.146 55.691 56.100 -0.440 0.000 1.179 61 R CB -0.761 29.218 30.300 -0.535 0.000 1.189 61 R HN 0.401 nan 8.270 nan 0.000 0.526 62 F N 0.605 120.498 119.950 -0.095 0.000 2.561 62 F HA 0.360 4.887 4.527 -0.000 0.000 0.313 62 F C -0.355 175.371 175.800 -0.123 0.000 1.126 62 F CA -0.911 57.009 58.000 -0.132 0.000 0.918 62 F CB 2.454 41.386 39.000 -0.113 0.000 1.199 62 F HN 0.083 nan 8.300 nan 0.000 0.444 63 S N 1.271 116.977 115.700 0.010 0.000 2.614 63 S HA 0.796 5.266 4.470 -0.000 0.000 0.275 63 S C -0.796 173.758 174.600 -0.077 0.000 1.161 63 S CA -0.840 57.341 58.200 -0.031 0.000 0.969 63 S CB 1.516 64.689 63.200 -0.046 0.000 1.059 63 S HN 0.975 nan 8.310 nan 0.000 0.482 64 G N 1.562 110.337 108.800 -0.041 0.000 2.368 64 G HA2 0.599 4.559 3.960 -0.000 0.000 0.320 64 G HA3 0.599 4.559 3.960 -0.000 0.000 0.320 64 G C -0.360 174.584 174.900 0.074 0.000 1.158 64 G CA -0.646 44.457 45.100 0.005 0.000 0.912 64 G HN 1.266 nan 8.290 nan 0.000 0.456 65 S N 0.701 116.469 115.700 0.114 0.000 2.542 65 S HA 0.959 5.429 4.470 -0.000 0.000 0.293 65 S C -0.072 174.653 174.600 0.209 0.000 1.089 65 S CA -0.278 57.992 58.200 0.116 0.000 0.961 65 S CB 2.191 65.419 63.200 0.046 0.000 1.062 65 S HN 2.290 nan 8.310 nan 0.000 0.483 66 G N -0.133 108.769 108.800 0.169 0.000 2.375 66 G HA2 0.381 4.341 3.960 -0.000 0.000 0.663 66 G HA3 0.381 4.341 3.960 -0.000 0.000 0.663 66 G C -0.740 174.266 174.900 0.178 0.000 1.391 66 G CA -0.287 44.877 45.100 0.107 0.000 0.949 66 G HN 1.723 nan 8.290 nan 0.000 0.646 67 S N 0.539 116.200 115.700 -0.066 0.000 2.417 67 S HA 0.751 5.221 4.470 -0.000 0.000 0.189 67 S C 0.642 175.179 174.600 -0.105 0.000 1.005 67 S CA 1.133 59.365 58.200 0.053 0.000 1.116 67 S CB 0.024 63.239 63.200 0.025 0.000 1.343 67 S HN 2.728 nan 8.310 nan 0.000 0.406 68 G N 2.310 110.996 108.800 -0.191 0.000 1.960 68 G HA2 0.055 4.015 3.960 -0.000 0.000 0.066 68 G HA3 0.055 4.015 3.960 -0.000 0.000 0.066 68 G C 0.542 175.313 174.900 -0.214 0.000 0.709 68 G CA 0.686 45.694 45.100 -0.153 0.000 1.109 68 G HN 1.291 nan 8.290 nan 0.000 0.343 69 T N -1.471 112.885 114.554 -0.330 0.000 3.043 69 T HA 0.422 4.772 4.350 -0.000 0.000 0.272 69 T C -0.642 173.846 174.700 -0.354 0.000 0.990 69 T CA 0.783 62.753 62.100 -0.216 0.000 0.897 69 T CB 0.816 69.638 68.868 -0.075 0.000 1.111 69 T HN 0.185 nan 8.240 nan 0.000 0.529 70 D N 1.126 121.140 120.400 -0.643 0.000 2.471 70 D HA 0.611 5.251 4.640 -0.000 0.000 0.245 70 D C -1.085 174.827 176.300 -0.647 0.000 1.116 70 D CA -0.358 53.376 54.000 -0.443 0.000 0.853 70 D CB 0.989 41.655 40.800 -0.223 0.000 1.123 70 D HN 0.282 nan 8.370 nan 0.000 0.540 71 F N 0.230 120.260 119.950 0.132 0.000 2.631 71 F HA 0.688 5.215 4.527 -0.000 0.000 0.328 71 F C 0.615 176.573 175.800 0.264 0.000 1.067 71 F CA -0.898 57.225 58.000 0.205 0.000 0.969 71 F CB 1.825 40.988 39.000 0.272 0.000 1.332 71 F HN 0.153 nan 8.300 nan 0.000 0.490 72 S N 0.672 116.649 115.700 0.461 0.000 2.565 72 S HA 0.716 5.186 4.470 -0.000 0.000 0.269 72 S C -2.115 172.397 174.600 -0.148 0.000 1.153 72 S CA -0.759 57.554 58.200 0.188 0.000 0.835 72 S CB 1.905 65.147 63.200 0.069 0.000 1.122 72 S HN 0.732 nan 8.310 nan 0.000 0.462 73 L N 2.081 123.004 121.223 -0.500 0.000 2.401 73 L HA 0.601 4.941 4.340 -0.000 0.000 0.263 73 L C -0.544 176.084 176.870 -0.403 0.000 1.004 73 L CA 0.249 54.645 54.840 -0.740 0.000 0.881 73 L CB 1.053 42.213 42.059 -1.498 0.000 1.219 73 L HN 0.918 nan 8.230 nan 0.000 0.441 74 T N 5.612 120.012 114.554 -0.256 0.000 2.889 74 T HA 0.575 4.925 4.350 -0.000 0.000 0.291 74 T C 0.158 174.727 174.700 -0.218 0.000 0.995 74 T CA 0.035 62.017 62.100 -0.197 0.000 1.092 74 T CB 0.935 69.719 68.868 -0.139 0.000 0.954 74 T HN 0.402 nan 8.240 nan 0.000 0.506 75 I N 3.713 124.136 120.570 -0.245 0.000 2.437 75 I HA 0.228 4.398 4.170 -0.000 0.000 0.279 75 I C 0.664 176.616 176.117 -0.276 0.000 1.028 75 I CA -0.854 60.240 61.300 -0.343 0.000 1.142 75 I CB 1.302 39.069 38.000 -0.388 0.000 1.266 75 I HN 0.493 nan 8.210 nan 0.000 0.461 76 N N 2.337 120.883 118.700 -0.257 0.000 2.005 76 N HA -0.178 4.562 4.740 -0.000 0.000 0.199 76 N C 0.861 176.268 175.510 -0.172 0.000 1.054 76 N CA 1.447 54.387 53.050 -0.184 0.000 0.864 76 N CB -0.024 38.365 38.487 -0.162 0.000 1.063 76 N HN 0.487 nan 8.380 nan 0.000 0.428 77 S N 0.306 115.887 115.700 -0.199 0.000 2.566 77 S HA 0.369 4.839 4.470 -0.000 0.000 0.324 77 S C -0.689 173.794 174.600 -0.195 0.000 1.081 77 S CA -0.793 57.312 58.200 -0.158 0.000 1.105 77 S CB 0.050 63.179 63.200 -0.118 0.000 0.981 77 S HN 0.181 nan 8.310 nan 0.000 0.464 78 L N 5.277 126.396 121.223 -0.174 0.000 2.453 78 L HA 0.400 4.740 4.340 -0.000 0.000 0.272 78 L C -0.054 176.743 176.870 -0.121 0.000 1.182 78 L CA 0.971 55.685 54.840 -0.210 0.000 0.858 78 L CB 0.627 42.546 42.059 -0.232 0.000 1.120 78 L HN 0.618 nan 8.230 nan 0.000 0.474 79 Q N 5.411 125.139 119.800 -0.120 0.000 2.351 79 Q HA 0.416 4.756 4.340 -0.000 0.000 0.273 79 Q C -1.933 174.165 176.000 0.163 0.000 1.077 79 Q CA -1.947 53.869 55.803 0.022 0.000 0.843 79 Q CB 1.085 29.836 28.738 0.022 0.000 1.367 79 Q HN 0.378 nan 8.270 nan 0.000 0.449 80 P HA -0.122 nan 4.420 nan 0.000 0.218 80 P C 0.592 178.112 177.300 0.367 0.000 1.149 80 P CA 1.210 64.549 63.100 0.399 0.000 0.817 80 P CB 0.491 32.297 31.700 0.178 0.000 0.785 81 E N -0.567 119.766 120.200 0.222 0.000 2.482 81 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 81 E C 0.078 176.803 176.600 0.208 0.000 1.047 81 E CA 0.829 57.340 56.400 0.186 0.000 0.869 81 E CB -0.383 29.400 29.700 0.139 0.000 0.836 81 E HN 0.371 nan 8.360 nan 0.000 0.520 82 D N -0.235 120.280 120.400 0.192 0.000 2.738 82 D HA 0.093 4.733 4.640 -0.000 0.000 0.246 82 D C -0.524 175.793 176.300 0.029 0.000 1.270 82 D CA -0.164 53.941 54.000 0.176 0.000 0.833 82 D CB -0.521 40.350 40.800 0.118 0.000 1.040 82 D HN 0.029 nan 8.370 nan 0.000 0.487 83 F N 1.233 121.293 119.950 0.184 0.000 2.578 83 F HA 0.498 5.025 4.527 -0.000 0.000 0.314 83 F C 0.788 176.657 175.800 0.115 0.000 1.225 83 F CA -0.483 57.612 58.000 0.158 0.000 1.215 83 F CB 0.569 39.625 39.000 0.094 0.000 1.448 83 F HN -0.079 nan 8.300 nan 0.000 0.548 84 A N -0.283 122.649 122.820 0.187 0.000 2.726 84 A HA 0.849 5.169 4.320 -0.000 0.000 0.248 84 A C -0.263 177.212 177.584 -0.182 0.000 1.249 84 A CA -0.612 51.397 52.037 -0.046 0.000 0.846 84 A CB 0.599 19.477 19.000 -0.203 0.000 1.391 84 A HN 0.088 nan 8.150 nan 0.000 0.497 85 T N 0.471 114.816 114.554 -0.347 0.000 2.867 85 T HA 0.612 4.962 4.350 -0.000 0.000 0.282 85 T C -1.562 172.736 174.700 -0.669 0.000 1.000 85 T CA 0.405 62.291 62.100 -0.358 0.000 1.042 85 T CB 0.336 69.035 68.868 -0.281 0.000 0.973 85 T HN 0.326 nan 8.240 nan 0.000 0.465 86 Y N 1.136 121.259 120.300 -0.295 0.000 2.373 86 Y HA 0.533 5.083 4.550 -0.000 0.000 0.336 86 Y C -0.731 175.075 175.900 -0.156 0.000 0.979 86 Y CA -1.179 56.856 58.100 -0.109 0.000 1.080 86 Y CB 1.311 39.826 38.460 0.091 0.000 1.190 86 Y HN 0.599 nan 8.280 nan 0.000 0.446 87 Y N 1.446 122.016 120.300 0.449 0.000 2.468 87 Y HA 0.613 5.163 4.550 -0.000 0.000 0.342 87 Y C 0.346 176.421 175.900 0.291 0.000 1.021 87 Y CA -1.343 56.962 58.100 0.342 0.000 1.079 87 Y CB 1.364 39.960 38.460 0.226 0.000 1.226 87 Y HN 0.750 nan 8.280 nan 0.000 0.460 88 c N 0.830 119.502 118.600 0.119 0.000 2.335 88 c HA 0.817 5.387 4.570 -0.000 0.000 0.363 88 c C -0.581 173.441 174.090 -0.114 0.000 1.198 88 c CA -0.619 55.441 56.329 -0.447 0.000 2.279 88 c CB 1.265 43.224 42.510 -0.917 0.000 2.334 88 c HN 0.916 nan 8.230 nan 0.000 0.559 89 Q N 0.735 120.384 119.800 -0.252 0.000 2.327 89 Q HA 0.258 4.598 4.340 -0.000 0.000 0.265 89 Q C -1.309 174.548 176.000 -0.239 0.000 0.993 89 Q CA -0.140 55.520 55.803 -0.239 0.000 0.885 89 Q CB 1.855 30.437 28.738 -0.261 0.000 1.379 89 Q HN 0.975 nan 8.270 nan 0.000 0.408 90 Q N 1.639 121.297 119.800 -0.236 0.000 2.392 90 Q HA 0.374 4.714 4.340 -0.000 0.000 0.262 90 Q C -0.628 175.167 176.000 -0.341 0.000 1.003 90 Q CA 1.053 56.719 55.803 -0.228 0.000 0.888 90 Q CB 0.851 29.481 28.738 -0.179 0.000 1.260 90 Q HN 0.717 nan 8.270 nan 0.000 0.435 91 A N 3.229 125.833 122.820 -0.360 0.000 2.596 91 A HA 0.067 4.387 4.320 -0.000 0.000 0.276 91 A C 0.238 177.424 177.584 -0.663 0.000 0.962 91 A CA -0.038 51.666 52.037 -0.555 0.000 1.010 91 A CB -0.014 18.983 19.000 -0.005 0.000 1.220 91 A HN 0.878 nan 8.150 nan 0.000 0.549 92 N N 0.325 118.701 118.700 -0.540 0.000 2.409 92 N HA -0.018 4.722 4.740 -0.000 0.000 0.174 92 N C 1.001 176.219 175.510 -0.486 0.000 1.037 92 N CA 1.883 54.592 53.050 -0.569 0.000 0.898 92 N CB -0.019 38.392 38.487 -0.126 0.000 1.010 92 N HN 0.459 nan 8.380 nan 0.000 0.445 93 S N -2.239 113.177 115.700 -0.474 0.000 4.257 93 S HA 0.331 4.801 4.470 -0.000 0.000 0.208 93 S C -0.017 174.571 174.600 -0.021 0.000 1.152 93 S CA -0.511 57.550 58.200 -0.231 0.000 1.110 93 S CB 0.448 63.521 63.200 -0.210 0.000 1.434 93 S HN -0.029 nan 8.310 nan 0.000 0.509 97 T N 1.641 116.106 114.554 -0.149 0.000 2.916 97 T HA 0.302 4.652 4.350 -0.000 0.000 0.303 97 T C 0.061 174.610 174.700 -0.252 0.000 1.025 97 T CA 0.589 62.611 62.100 -0.131 0.000 1.142 97 T CB 0.474 69.339 68.868 -0.005 0.000 0.947 97 T HN 0.036 nan 8.240 nan 0.000 0.544 98 F N 0.796 120.719 119.950 -0.045 0.000 2.380 98 F HA 0.580 5.107 4.527 -0.000 0.000 0.321 98 F C 1.322 177.111 175.800 -0.018 0.000 1.103 98 F CA -0.529 57.429 58.000 -0.070 0.000 1.067 98 F CB 0.747 39.631 39.000 -0.193 0.000 1.265 98 F HN 0.658 nan 8.300 nan 0.000 0.517 99 G N -0.035 108.920 108.800 0.259 0.000 2.510 99 G HA2 0.413 4.373 3.960 -0.000 0.000 0.280 99 G HA3 0.413 4.373 3.960 -0.000 0.000 0.280 99 G C 0.852 175.916 174.900 0.274 0.000 1.386 99 G CA -0.253 44.977 45.100 0.216 0.000 1.047 99 G HN 0.845 nan 8.290 nan 0.000 0.527 100 G N -0.879 108.070 108.800 0.248 0.000 2.705 100 G HA2 0.389 4.349 3.960 -0.000 0.000 0.214 100 G HA3 0.389 4.349 3.960 -0.000 0.000 0.214 100 G C 0.776 175.899 174.900 0.371 0.000 1.321 100 G CA 1.245 46.489 45.100 0.239 0.000 0.826 100 G HN 1.960 nan 8.290 nan 0.000 0.595 101 G N -1.690 107.285 108.800 0.292 0.000 2.046 101 G HA2 0.347 4.307 3.960 -0.000 0.000 0.180 101 G HA3 0.347 4.307 3.960 -0.000 0.000 0.180 101 G C -0.675 174.252 174.900 0.045 0.000 1.990 101 G CA -0.209 44.975 45.100 0.141 0.000 0.997 101 G HN 0.433 nan 8.290 nan 0.000 0.592 102 T N 2.392 116.963 114.554 0.027 0.000 2.739 102 T HA 0.327 4.677 4.350 -0.000 0.000 0.298 102 T C 0.454 175.208 174.700 0.091 0.000 0.929 102 T CA 0.084 62.242 62.100 0.098 0.000 1.014 102 T CB 1.038 70.004 68.868 0.162 0.000 0.914 102 T HN 0.481 nan 8.240 nan 0.000 0.509 103 K N 4.028 124.482 120.400 0.090 0.000 2.268 103 K HA 0.371 4.691 4.320 -0.000 0.000 0.276 103 K C -0.683 176.018 176.600 0.167 0.000 1.080 103 K CA -0.545 55.807 56.287 0.108 0.000 0.910 103 K CB 0.448 33.001 32.500 0.088 0.000 1.163 103 K HN 0.318 nan 8.250 nan 0.000 0.465 104 V N 5.421 125.469 119.914 0.222 0.000 2.356 104 V HA 0.093 4.213 4.120 -0.000 0.000 0.258 104 V C -0.234 176.080 176.094 0.367 0.000 1.065 104 V CA -0.538 61.906 62.300 0.240 0.000 0.935 104 V CB 0.122 32.050 31.823 0.173 0.000 1.061 104 V HN 0.773 nan 8.190 nan 0.000 0.484 105 E N 4.834 125.250 120.200 0.361 0.000 2.212 105 E HA 0.664 5.014 4.350 -0.000 0.000 0.270 105 E C -0.498 176.331 176.600 0.382 0.000 0.956 105 E CA -0.925 55.710 56.400 0.391 0.000 0.825 105 E CB 1.483 31.405 29.700 0.370 0.000 1.167 105 E HN 0.475 nan 8.360 nan 0.000 0.400 106 I N 1.640 122.285 120.570 0.123 0.000 2.618 106 I HA 0.025 4.195 4.170 -0.000 0.000 0.284 106 I C 0.583 176.703 176.117 0.006 0.000 1.146 106 I CA -0.073 61.170 61.300 -0.096 0.000 1.425 106 I CB 0.372 38.058 38.000 -0.523 0.000 1.383 106 I HN 0.503 nan 8.210 nan 0.000 0.562 107 K N 8.247 128.670 120.400 0.039 0.000 2.266 107 K HA 0.311 4.631 4.320 -0.000 0.000 0.274 107 K C -0.106 176.385 176.600 -0.183 0.000 1.090 107 K CA -0.593 55.708 56.287 0.022 0.000 0.925 107 K CB 0.586 33.164 32.500 0.129 0.000 1.225 107 K HN 0.689 nan 8.250 nan 0.000 0.458 108 R N 0.907 121.087 120.500 -0.534 0.000 2.981 108 R HA 0.423 4.763 4.340 -0.000 0.000 0.228 108 R C -0.022 176.099 176.300 -0.298 0.000 1.421 108 R CA -0.804 55.032 56.100 -0.439 0.000 1.073 108 R CB 0.021 30.002 30.300 -0.533 0.000 1.568 108 R HN 0.425 nan 8.270 nan 0.000 0.514 109 T N -1.610 112.844 114.554 -0.166 0.000 2.771 109 T HA 0.317 4.667 4.350 -0.000 0.000 0.290 109 T C 0.505 175.253 174.700 0.080 0.000 1.005 109 T CA -0.887 61.203 62.100 -0.016 0.000 0.944 109 T CB 0.688 69.551 68.868 -0.009 0.000 1.147 109 T HN 0.275 nan 8.240 nan 0.000 0.534 110 V N 1.130 121.127 119.914 0.138 0.000 2.715 110 V HA 0.530 4.650 4.120 -0.000 0.000 0.299 110 V C 0.645 176.823 176.094 0.140 0.000 1.054 110 V CA -0.250 62.172 62.300 0.203 0.000 1.077 110 V CB 0.078 31.997 31.823 0.160 0.000 0.972 110 V HN 1.227 nan 8.190 nan 0.000 0.484 111 A N 3.830 126.754 122.820 0.173 0.000 2.414 111 A HA 0.892 5.212 4.320 -0.000 0.000 0.306 111 A C -0.240 177.330 177.584 -0.022 0.000 1.054 111 A CA -0.365 51.726 52.037 0.089 0.000 0.724 111 A CB 1.650 20.726 19.000 0.126 0.000 1.267 111 A HN 1.296 nan 8.150 nan 0.000 0.418 112 A N 2.911 125.702 122.820 -0.048 0.000 2.290 112 A HA 0.779 5.099 4.320 -0.000 0.000 0.310 112 A C -2.620 174.922 177.584 -0.069 0.000 1.202 112 A CA -1.539 50.418 52.037 -0.135 0.000 0.837 112 A CB -0.105 18.843 19.000 -0.087 0.000 1.139 112 A HN 0.546 nan 8.150 nan 0.000 0.509 113 P HA 0.276 nan 4.420 nan 0.000 0.274 113 P C -0.468 176.801 177.300 -0.051 0.000 1.237 113 P CA -0.172 62.919 63.100 -0.015 0.000 0.793 113 P CB 0.797 32.387 31.700 -0.185 0.000 0.977 114 S N 0.513 116.211 115.700 -0.003 0.000 2.528 114 S HA 0.298 4.768 4.470 -0.000 0.000 0.303 114 S C -0.172 174.205 174.600 -0.371 0.000 1.123 114 S CA -0.624 57.483 58.200 -0.155 0.000 1.138 114 S CB 0.009 63.255 63.200 0.077 0.000 0.984 114 S HN 0.110 nan 8.310 nan 0.000 0.474 115 V N 4.551 124.161 119.914 -0.506 0.000 2.555 115 V HA 0.475 4.595 4.120 -0.000 0.000 0.286 115 V C -0.416 175.213 176.094 -0.775 0.000 1.044 115 V CA 0.042 62.080 62.300 -0.438 0.000 1.026 115 V CB -0.087 31.559 31.823 -0.295 0.000 0.981 115 V HN 0.706 nan 8.190 nan 0.000 0.480 116 F N 3.996 123.914 119.950 -0.054 0.000 2.601 116 F HA 0.681 5.208 4.527 -0.000 0.000 0.309 116 F C -0.373 175.239 175.800 -0.313 0.000 1.089 116 F CA -0.758 57.125 58.000 -0.195 0.000 0.940 116 F CB 2.016 40.943 39.000 -0.120 0.000 1.273 116 F HN 0.305 nan 8.300 nan 0.000 0.450 117 I N 1.752 122.091 120.570 -0.385 0.000 2.693 117 I HA 0.643 4.813 4.170 -0.000 0.000 0.303 117 I C -1.661 173.960 176.117 -0.827 0.000 1.025 117 I CA -1.155 59.935 61.300 -0.350 0.000 1.086 117 I CB 1.494 39.435 38.000 -0.099 0.000 1.268 117 I HN 0.411 nan 8.210 nan 0.000 0.440 118 F N 6.495 126.426 119.950 -0.032 0.000 2.941 118 F HA 0.448 4.975 4.527 -0.000 0.000 0.359 118 F C -2.363 173.337 175.800 -0.166 0.000 1.231 118 F CA -1.601 56.329 58.000 -0.117 0.000 1.089 118 F CB 1.225 40.204 39.000 -0.034 0.000 1.407 118 F HN 0.251 nan 8.300 nan 0.000 0.538 119 P HA 0.106 nan 4.420 nan 0.000 0.269 119 P C -2.357 174.906 177.300 -0.061 0.000 1.209 119 P CA -0.899 62.097 63.100 -0.173 0.000 0.776 119 P CB -0.018 31.514 31.700 -0.280 0.000 0.876 120 P HA -0.023 nan 4.420 nan 0.000 0.264 120 P C -0.028 177.222 177.300 -0.084 0.000 1.193 120 P CA 0.224 63.231 63.100 -0.155 0.000 0.763 120 P CB 0.227 31.713 31.700 -0.357 0.000 0.810 121 S N 1.826 117.492 115.700 -0.057 0.000 2.576 121 S HA 0.010 4.480 4.470 -0.000 0.000 0.272 121 S C 0.872 175.463 174.600 -0.016 0.000 1.352 121 S CA -0.258 57.925 58.200 -0.027 0.000 1.021 121 S CB 0.328 63.511 63.200 -0.029 0.000 0.887 121 S HN 0.384 nan 8.310 nan 0.000 0.542 122 D N 1.032 121.436 120.400 0.007 0.000 2.264 122 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 122 D C 1.498 177.804 176.300 0.010 0.000 0.966 122 D CA 1.166 55.179 54.000 0.021 0.000 0.864 122 D CB -0.226 40.592 40.800 0.029 0.000 0.933 122 D HN 0.804 nan 8.370 nan 0.000 0.499 123 E N 0.228 120.427 120.200 -0.002 0.000 2.427 123 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 123 E C 1.614 178.206 176.600 -0.014 0.000 1.028 123 E CA 0.174 56.570 56.400 -0.006 0.000 0.864 123 E CB 0.052 29.746 29.700 -0.011 0.000 0.813 123 E HN 0.267 nan 8.360 nan 0.000 0.514 124 Q N 0.437 120.222 119.800 -0.024 0.000 2.280 124 Q HA 0.095 4.435 4.340 -0.000 0.000 0.201 124 Q C 1.458 177.438 176.000 -0.033 0.000 0.890 124 Q CA -0.066 55.715 55.803 -0.037 0.000 0.947 124 Q CB 0.414 29.114 28.738 -0.062 0.000 1.081 124 Q HN 0.300 nan 8.270 nan 0.000 0.502 125 L N -0.216 121.002 121.223 -0.008 0.000 2.416 125 L HA 0.056 4.396 4.340 -0.000 0.000 0.216 125 L C 2.073 178.957 176.870 0.023 0.000 1.098 125 L CA 0.356 55.207 54.840 0.019 0.000 0.840 125 L CB -0.080 42.012 42.059 0.055 0.000 0.981 125 L HN 0.026 nan 8.230 nan 0.000 0.462 126 K N 1.362 121.770 120.400 0.013 0.000 2.155 126 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 126 K C 2.112 178.716 176.600 0.007 0.000 1.052 126 K CA 1.871 58.165 56.287 0.012 0.000 0.948 126 K CB -0.290 32.215 32.500 0.008 0.000 0.728 126 K HN 0.251 nan 8.250 nan 0.000 0.448 127 S N -1.018 114.681 115.700 -0.001 0.000 2.453 127 S HA 0.089 4.559 4.470 -0.000 0.000 0.231 127 S C 1.559 176.158 174.600 -0.002 0.000 1.005 127 S CA 0.554 58.751 58.200 -0.005 0.000 0.949 127 S CB -0.631 62.560 63.200 -0.015 0.000 0.774 127 S HN 0.625 nan 8.310 nan 0.000 0.510 128 G N 0.193 108.996 108.800 0.004 0.000 2.136 128 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.242 128 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.242 128 G C 0.093 174.997 174.900 0.006 0.000 0.989 128 G CA 0.244 45.353 45.100 0.014 0.000 0.682 128 G HN 0.702 nan 8.290 nan 0.000 0.522 129 T N 0.559 115.104 114.554 -0.016 0.000 3.077 129 T HA 0.653 5.003 4.350 -0.000 0.000 0.359 129 T C 0.214 174.866 174.700 -0.080 0.000 1.108 129 T CA 0.369 62.447 62.100 -0.036 0.000 1.170 129 T CB 1.242 70.088 68.868 -0.035 0.000 1.045 129 T HN 1.367 nan 8.240 nan 0.000 0.505 130 A N 2.483 125.231 122.820 -0.120 0.000 2.347 130 A HA 0.634 4.954 4.320 -0.000 0.000 0.287 130 A C 0.408 177.835 177.584 -0.260 0.000 1.199 130 A CA -0.329 51.547 52.037 -0.270 0.000 0.851 130 A CB 0.205 18.874 19.000 -0.551 0.000 1.118 130 A HN 0.576 nan 8.150 nan 0.000 0.525 131 S N 1.773 117.343 115.700 -0.217 0.000 2.456 131 S HA 0.484 4.954 4.470 -0.000 0.000 0.316 131 S C -0.020 174.494 174.600 -0.143 0.000 1.089 131 S CA -0.522 57.576 58.200 -0.170 0.000 1.101 131 S CB 1.213 64.345 63.200 -0.113 0.000 0.995 131 S HN 0.562 nan 8.310 nan 0.000 0.468 132 V N 3.637 123.473 119.914 -0.129 0.000 2.743 132 V HA 0.580 4.700 4.120 -0.000 0.000 0.301 132 V C -0.051 176.151 176.094 0.180 0.000 1.057 132 V CA -0.606 61.718 62.300 0.040 0.000 1.006 132 V CB 1.503 33.417 31.823 0.152 0.000 1.024 132 V HN 0.624 nan 8.190 nan 0.000 0.473 133 V N 1.993 122.124 119.914 0.363 0.000 2.735 133 V HA 0.488 4.608 4.120 -0.000 0.000 0.310 133 V C -0.514 175.927 176.094 0.579 0.000 1.061 133 V CA -0.521 62.045 62.300 0.443 0.000 0.913 133 V CB 1.892 33.882 31.823 0.278 0.000 1.005 133 V HN 1.023 nan 8.190 nan 0.000 0.428 134 c N 5.799 124.718 118.600 0.532 0.000 2.441 134 c HA 0.845 5.415 4.570 -0.000 0.000 0.318 134 c C -0.760 173.504 174.090 0.291 0.000 1.222 134 c CA -0.456 56.049 56.329 0.293 0.000 1.474 134 c CB 0.662 43.133 42.510 -0.065 0.000 2.125 134 c HN 0.873 nan 8.230 nan 0.000 0.479 135 L N 6.274 127.691 121.223 0.322 0.000 2.362 135 L HA 0.882 5.222 4.340 -0.000 0.000 0.271 135 L C -1.516 175.511 176.870 0.262 0.000 1.002 135 L CA -0.218 54.826 54.840 0.340 0.000 0.818 135 L CB 1.633 43.985 42.059 0.488 0.000 1.298 135 L HN 0.588 nan 8.230 nan 0.000 0.420 136 L N 4.739 126.105 121.223 0.238 0.000 2.377 136 L HA 0.540 4.880 4.340 -0.000 0.000 0.270 136 L C -0.607 176.487 176.870 0.372 0.000 0.991 136 L CA -0.216 54.742 54.840 0.197 0.000 0.851 136 L CB 1.258 43.327 42.059 0.018 0.000 1.218 136 L HN 0.587 nan 8.230 nan 0.000 0.420 137 N N 2.839 121.748 118.700 0.347 0.000 2.421 137 N HA 0.440 5.180 4.740 -0.000 0.000 0.285 137 N C -0.863 174.826 175.510 0.300 0.000 1.027 137 N CA -0.244 53.000 53.050 0.324 0.000 0.918 137 N CB 0.755 39.414 38.487 0.287 0.000 1.152 137 N HN 0.421 nan 8.380 nan 0.000 0.485 138 N N 1.644 120.466 118.700 0.203 0.000 2.422 138 N HA -0.196 4.544 4.740 -0.000 0.000 0.289 138 N C -1.468 174.164 175.510 0.203 0.000 1.385 138 N CA 1.051 54.155 53.050 0.090 0.000 0.639 138 N CB -1.292 37.238 38.487 0.072 0.000 0.914 138 N HN 0.535 nan 8.380 nan 0.000 0.516 139 F N -0.442 119.580 119.950 0.120 0.000 2.789 139 F HA 0.845 5.372 4.527 -0.000 0.000 0.319 139 F C -1.218 174.782 175.800 0.334 0.000 1.168 139 F CA -1.215 56.865 58.000 0.134 0.000 0.934 139 F CB 1.371 40.416 39.000 0.075 0.000 1.375 139 F HN 0.151 nan 8.300 nan 0.000 0.480 140 Y N 0.456 121.052 120.300 0.494 0.000 2.522 140 Y HA 0.508 5.058 4.550 -0.000 0.000 0.326 140 Y C -3.053 173.160 175.900 0.521 0.000 1.198 140 Y CA -1.650 56.712 58.100 0.437 0.000 1.112 140 Y CB 2.087 40.655 38.460 0.180 0.000 1.342 140 Y HN 0.449 nan 8.280 nan 0.000 0.460 141 P HA 0.276 nan 4.420 nan 0.000 0.312 141 P C 0.213 177.463 177.300 -0.083 0.000 1.307 141 P CA -0.055 62.589 63.100 -0.760 0.000 0.738 141 P CB 0.656 32.033 31.700 -0.539 0.000 1.422 142 R N -0.700 119.644 120.500 -0.260 0.000 2.189 142 R HA -0.042 4.298 4.340 -0.000 0.000 0.218 142 R C -0.074 176.212 176.300 -0.023 0.000 1.074 142 R CA 0.848 56.773 56.100 -0.290 0.000 0.991 142 R CB -0.204 29.633 30.300 -0.772 0.000 0.883 142 R HN 0.443 nan 8.270 nan 0.000 0.457 143 E N 0.243 120.376 120.200 -0.113 0.000 2.129 143 E HA 0.258 4.608 4.350 -0.000 0.000 0.283 143 E C -1.183 175.269 176.600 -0.246 0.000 1.080 143 E CA 0.106 56.419 56.400 -0.145 0.000 0.867 143 E CB 1.675 31.279 29.700 -0.161 0.000 1.056 143 E HN 0.244 nan 8.360 nan 0.000 0.404 144 A N 4.117 126.825 122.820 -0.186 0.000 2.599 144 A HA 0.317 4.637 4.320 -0.000 0.000 0.281 144 A C -0.602 176.890 177.584 -0.153 0.000 1.137 144 A CA -0.838 51.041 52.037 -0.262 0.000 0.767 144 A CB 0.594 19.354 19.000 -0.400 0.000 1.266 144 A HN 0.415 nan 8.150 nan 0.000 0.420 145 K N 1.760 122.086 120.400 -0.125 0.000 2.249 145 K HA 0.596 4.916 4.320 -0.000 0.000 0.280 145 K C -1.071 175.489 176.600 -0.067 0.000 1.033 145 K CA -0.108 56.137 56.287 -0.071 0.000 0.946 145 K CB 0.927 33.393 32.500 -0.056 0.000 1.005 145 K HN 0.414 nan 8.250 nan 0.000 0.469 146 V N 4.599 124.492 119.914 -0.035 0.000 2.577 146 V HA 0.247 4.367 4.120 -0.000 0.000 0.303 146 V C -0.614 175.481 176.094 0.001 0.000 1.042 146 V CA -0.804 61.463 62.300 -0.055 0.000 0.872 146 V CB 1.816 33.600 31.823 -0.064 0.000 0.998 146 V HN 0.872 nan 8.190 nan 0.000 0.423 147 Q N 2.032 121.802 119.800 -0.049 0.000 2.486 147 Q HA 0.604 4.944 4.340 -0.000 0.000 0.274 147 Q C -1.667 174.302 176.000 -0.051 0.000 1.076 147 Q CA -0.670 55.164 55.803 0.052 0.000 0.872 147 Q CB 2.863 31.626 28.738 0.042 0.000 1.383 147 Q HN 0.660 nan 8.270 nan 0.000 0.478 148 W N 0.250 121.561 121.300 0.017 0.000 2.844 148 W HA 0.487 5.147 4.660 -0.000 0.000 0.340 148 W C -0.772 175.750 176.519 0.005 0.000 1.093 148 W CA -0.448 56.915 57.345 0.030 0.000 1.212 148 W CB 1.618 31.108 29.460 0.050 0.000 1.422 148 W HN 0.198 nan 8.180 nan 0.000 0.515 149 K N 2.134 122.668 120.400 0.223 0.000 2.578 149 K HA 0.525 4.845 4.320 -0.000 0.000 0.250 149 K C -1.499 175.117 176.600 0.026 0.000 0.955 149 K CA -0.817 55.521 56.287 0.086 0.000 0.825 149 K CB 2.214 34.721 32.500 0.013 0.000 1.151 149 K HN 0.176 nan 8.250 nan 0.000 0.432 150 V N 3.718 123.588 119.914 -0.072 0.000 2.293 150 V HA 0.109 4.229 4.120 -0.000 0.000 0.275 150 V C -0.350 175.573 176.094 -0.285 0.000 1.021 150 V CA -0.559 61.547 62.300 -0.323 0.000 0.815 150 V CB 0.847 32.437 31.823 -0.388 0.000 1.025 150 V HN 0.854 nan 8.190 nan 0.000 0.448 151 D N 4.889 125.128 120.400 -0.268 0.000 2.705 151 D HA -0.175 4.465 4.640 -0.000 0.000 0.240 151 D C 0.810 177.065 176.300 -0.075 0.000 1.137 151 D CA 1.032 54.952 54.000 -0.133 0.000 0.677 151 D CB -0.840 39.943 40.800 -0.029 0.000 1.049 151 D HN 0.867 nan 8.370 nan 0.000 0.427 152 N N -3.347 115.310 118.700 -0.073 0.000 2.828 152 N HA -0.222 4.518 4.740 -0.000 0.000 0.248 152 N C 0.065 175.557 175.510 -0.030 0.000 1.044 152 N CA 1.438 54.462 53.050 -0.042 0.000 0.851 152 N CB -1.420 37.047 38.487 -0.033 0.000 1.136 152 N HN 0.644 nan 8.380 nan 0.000 0.572 153 A N 0.207 123.004 122.820 -0.038 0.000 2.304 153 A HA 0.675 4.995 4.320 -0.000 0.000 0.323 153 A C 0.043 177.624 177.584 -0.005 0.000 1.195 153 A CA -0.603 51.420 52.037 -0.023 0.000 0.826 153 A CB 1.005 19.986 19.000 -0.032 0.000 1.184 153 A HN 0.200 nan 8.150 nan 0.000 0.496 154 L N 2.398 123.628 121.223 0.011 0.000 2.313 154 L HA 0.286 4.626 4.340 -0.000 0.000 0.282 154 L C 0.003 176.899 176.870 0.044 0.000 1.092 154 L CA 0.385 55.246 54.840 0.036 0.000 0.831 154 L CB 0.610 42.687 42.059 0.029 0.000 1.159 154 L HN 0.674 nan 8.230 nan 0.000 0.442 155 Q N 3.029 122.878 119.800 0.082 0.000 2.230 155 Q HA 0.410 4.750 4.340 -0.000 0.000 0.248 155 Q C -0.598 175.442 176.000 0.065 0.000 0.915 155 Q CA -0.201 55.639 55.803 0.063 0.000 0.900 155 Q CB 1.692 30.471 28.738 0.070 0.000 1.229 155 Q HN 0.660 nan 8.270 nan 0.000 0.439 156 S N 0.041 115.758 115.700 0.030 0.000 2.417 156 S HA 0.525 4.995 4.470 -0.000 0.000 0.189 156 S C 0.007 174.612 174.600 0.008 0.000 1.005 156 S CA 0.378 58.595 58.200 0.029 0.000 1.116 156 S CB -0.384 62.835 63.200 0.030 0.000 1.343 156 S HN 0.850 nan 8.310 nan 0.000 0.406 157 G N 3.597 112.394 108.800 -0.006 0.000 3.611 157 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 157 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 157 G C 0.104 174.982 174.900 -0.036 0.000 1.023 157 G CA 0.089 45.180 45.100 -0.015 0.000 0.887 157 G HN 0.875 nan 8.290 nan 0.000 0.420 158 N N 1.341 120.002 118.700 -0.065 0.000 2.451 158 N HA 0.422 5.162 4.740 -0.000 0.000 0.264 158 N C -0.161 175.248 175.510 -0.169 0.000 1.167 158 N CA 0.301 53.292 53.050 -0.099 0.000 0.898 158 N CB 0.471 38.901 38.487 -0.096 0.000 1.176 158 N HN 0.675 nan 8.380 nan 0.000 0.507 159 S N -1.327 114.288 115.700 -0.141 0.000 2.614 159 S HA 0.470 4.940 4.470 -0.000 0.000 0.275 159 S C -0.792 173.781 174.600 -0.045 0.000 1.161 159 S CA -0.896 57.197 58.200 -0.177 0.000 0.969 159 S CB 1.844 64.850 63.200 -0.323 0.000 1.059 159 S HN 0.232 nan 8.310 nan 0.000 0.482 160 Q N 1.633 121.420 119.800 -0.021 0.000 2.576 160 Q HA 0.790 5.130 4.340 -0.000 0.000 0.249 160 Q C -0.843 175.203 176.000 0.076 0.000 1.041 160 Q CA -1.186 54.633 55.803 0.027 0.000 0.928 160 Q CB 1.489 30.234 28.738 0.011 0.000 1.302 160 Q HN 0.901 nan 8.270 nan 0.000 0.504 161 E N -0.799 119.447 120.200 0.077 0.000 2.388 161 E HA 0.466 4.816 4.350 -0.000 0.000 0.282 161 E C -1.627 175.023 176.600 0.083 0.000 1.026 161 E CA -0.747 55.715 56.400 0.103 0.000 0.820 161 E CB 1.378 31.157 29.700 0.131 0.000 1.226 161 E HN 0.585 nan 8.360 nan 0.000 0.432 162 S N 0.551 116.307 115.700 0.093 0.000 2.634 162 S HA 0.821 5.291 4.470 -0.000 0.000 0.296 162 S C -0.880 173.784 174.600 0.106 0.000 1.104 162 S CA -0.736 57.513 58.200 0.082 0.000 0.920 162 S CB 1.898 65.137 63.200 0.066 0.000 1.111 162 S HN 0.470 nan 8.310 nan 0.000 0.493 163 V N 2.028 122.000 119.914 0.096 0.000 2.577 163 V HA 0.538 4.658 4.120 -0.000 0.000 0.303 163 V C 0.237 176.396 176.094 0.109 0.000 1.042 163 V CA -0.628 61.744 62.300 0.121 0.000 0.872 163 V CB 1.851 33.733 31.823 0.099 0.000 0.998 163 V HN 1.171 nan 8.190 nan 0.000 0.423 164 T N 1.520 116.148 114.554 0.124 0.000 2.918 164 T HA 0.355 4.705 4.350 -0.000 0.000 0.302 164 T C 0.030 174.818 174.700 0.146 0.000 1.045 164 T CA -0.697 61.466 62.100 0.105 0.000 1.114 164 T CB 0.783 69.698 68.868 0.079 0.000 0.965 164 T HN 0.575 nan 8.240 nan 0.000 0.540 165 E N 1.432 121.702 120.200 0.117 0.000 2.422 165 E HA -0.000 4.350 4.350 -0.000 0.000 0.260 165 E C 0.405 177.077 176.600 0.120 0.000 1.108 165 E CA -0.156 56.333 56.400 0.148 0.000 0.943 165 E CB 0.327 30.083 29.700 0.092 0.000 0.961 165 E HN 0.750 nan 8.360 nan 0.000 0.443 166 Q N 1.493 121.370 119.800 0.129 0.000 2.308 166 Q HA -0.134 4.206 4.340 -0.000 0.000 0.313 166 Q C -0.330 175.569 176.000 -0.167 0.000 1.075 166 Q CA 0.201 55.882 55.803 -0.203 0.000 0.995 166 Q CB 0.398 29.013 28.738 -0.204 0.000 1.107 166 Q HN 0.252 nan 8.270 nan 0.000 0.380 167 D N 1.567 121.831 120.400 -0.226 0.000 2.450 167 D HA -0.041 4.598 4.640 -0.000 0.000 0.247 167 D C 0.218 176.425 176.300 -0.155 0.000 1.162 167 D CA 0.193 54.103 54.000 -0.151 0.000 0.879 167 D CB 0.817 41.529 40.800 -0.146 0.000 1.163 167 D HN 0.546 nan 8.370 nan 0.000 0.472 168 S N 2.670 118.307 115.700 -0.105 0.000 2.851 168 S HA 0.006 4.476 4.470 -0.000 0.000 0.227 168 S C 0.900 175.438 174.600 -0.103 0.000 0.958 168 S CA 0.111 58.251 58.200 -0.101 0.000 0.990 168 S CB -0.197 62.971 63.200 -0.053 0.000 0.790 168 S HN 0.669 nan 8.310 nan 0.000 0.509 169 K N 0.935 121.266 120.400 -0.116 0.000 2.868 169 K HA 0.128 4.448 4.320 -0.000 0.000 0.217 169 K C 0.401 176.928 176.600 -0.122 0.000 1.712 169 K CA 0.570 56.795 56.287 -0.102 0.000 1.134 169 K CB -0.607 31.850 32.500 -0.071 0.000 2.040 169 K HN 0.288 nan 8.250 nan 0.000 0.487 170 D N 1.171 121.498 120.400 -0.122 0.000 2.349 170 D HA 0.039 4.679 4.640 -0.000 0.000 0.224 170 D C 0.206 176.395 176.300 -0.185 0.000 1.029 170 D CA 0.528 54.451 54.000 -0.128 0.000 0.879 170 D CB 0.728 41.471 40.800 -0.094 0.000 0.906 170 D HN 0.217 nan 8.370 nan 0.000 0.528 171 S N -0.717 114.844 115.700 -0.232 0.000 3.749 171 S HA -0.188 4.282 4.470 -0.000 0.000 0.348 171 S C -0.043 174.331 174.600 -0.377 0.000 1.045 171 S CA 0.866 58.872 58.200 -0.322 0.000 1.051 171 S CB -2.196 60.798 63.200 -0.342 0.000 0.898 171 S HN 0.837 nan 8.310 nan 0.000 0.472 172 T N -0.295 114.040 114.554 -0.364 0.000 2.893 172 T HA 0.752 5.102 4.350 -0.000 0.000 0.291 172 T C -0.176 174.212 174.700 -0.520 0.000 1.028 172 T CA -0.797 61.071 62.100 -0.388 0.000 0.995 172 T CB 1.258 70.003 68.868 -0.205 0.000 1.051 172 T HN 0.262 nan 8.240 nan 0.000 0.470 173 Y N 0.570 120.620 120.300 -0.418 0.000 2.436 173 Y HA 0.719 5.269 4.550 -0.000 0.000 0.336 173 Y C 1.000 176.530 175.900 -0.617 0.000 1.318 173 Y CA -0.731 57.081 58.100 -0.479 0.000 1.493 173 Y CB 1.295 39.469 38.460 -0.475 0.000 1.547 173 Y HN 0.788 nan 8.280 nan 0.000 0.549 174 S N 0.474 116.150 115.700 -0.041 0.000 2.547 174 S HA 0.587 5.057 4.470 -0.000 0.000 0.270 174 S C -1.815 173.012 174.600 0.378 0.000 1.150 174 S CA -0.796 57.550 58.200 0.244 0.000 0.850 174 S CB 1.918 65.218 63.200 0.166 0.000 1.118 174 S HN 0.567 nan 8.310 nan 0.000 0.461 175 L N 1.888 123.385 121.223 0.456 0.000 2.350 175 L HA 0.905 5.245 4.340 -0.000 0.000 0.260 175 L C -1.260 175.748 176.870 0.231 0.000 1.015 175 L CA -0.306 54.717 54.840 0.304 0.000 0.821 175 L CB 2.104 44.331 42.059 0.280 0.000 1.370 175 L HN 0.817 nan 8.230 nan 0.000 0.416 176 S N 1.232 117.046 115.700 0.189 0.000 2.673 176 S HA 0.383 4.853 4.470 -0.000 0.000 0.256 176 S C -0.756 173.964 174.600 0.201 0.000 1.141 176 S CA -0.576 57.738 58.200 0.190 0.000 1.109 176 S CB 1.258 64.547 63.200 0.150 0.000 1.101 176 S HN 0.632 nan 8.310 nan 0.000 0.471 177 S N 2.220 118.085 115.700 0.275 0.000 2.586 177 S HA 0.700 5.170 4.470 -0.000 0.000 0.274 177 S C -0.305 174.532 174.600 0.395 0.000 1.281 177 S CA -0.090 58.329 58.200 0.365 0.000 1.035 177 S CB 0.704 64.241 63.200 0.562 0.000 0.962 177 S HN 0.766 nan 8.310 nan 0.000 0.512 178 T N 4.920 119.582 114.554 0.180 0.000 2.847 178 T HA 0.350 4.700 4.350 -0.000 0.000 0.291 178 T C -0.982 173.529 174.700 -0.314 0.000 0.998 178 T CA -0.416 61.683 62.100 -0.002 0.000 0.967 178 T CB 1.030 69.894 68.868 -0.007 0.000 0.954 178 T HN 0.492 nan 8.240 nan 0.000 0.441 179 L N 4.756 125.607 121.223 -0.619 0.000 2.302 179 L HA 0.396 4.736 4.340 -0.000 0.000 0.285 179 L C 0.101 176.749 176.870 -0.371 0.000 1.090 179 L CA 0.115 54.480 54.840 -0.791 0.000 0.866 179 L CB -0.018 41.270 42.059 -1.285 0.000 1.244 179 L HN 0.575 nan 8.230 nan 0.000 0.435 180 T N 6.230 120.630 114.554 -0.257 0.000 2.761 180 T HA 0.524 4.874 4.350 -0.000 0.000 0.296 180 T C 0.046 174.675 174.700 -0.117 0.000 0.934 180 T CA -0.070 61.936 62.100 -0.156 0.000 1.091 180 T CB 0.351 69.153 68.868 -0.111 0.000 0.896 180 T HN 0.405 nan 8.240 nan 0.000 0.515 181 L N 1.914 123.083 121.223 -0.090 0.000 2.341 181 L HA 0.626 4.966 4.340 -0.000 0.000 0.254 181 L C 0.401 177.266 176.870 -0.008 0.000 1.040 181 L CA -1.205 53.619 54.840 -0.026 0.000 0.837 181 L CB 2.259 44.337 42.059 0.032 0.000 1.425 181 L HN 0.654 nan 8.230 nan 0.000 0.414 182 S N -1.089 114.635 115.700 0.040 0.000 2.654 182 S HA 0.256 4.726 4.470 -0.000 0.000 0.283 182 S C 0.615 175.274 174.600 0.100 0.000 1.180 182 S CA -0.685 57.544 58.200 0.048 0.000 1.021 182 S CB 1.836 65.065 63.200 0.048 0.000 1.018 182 S HN 0.715 nan 8.310 nan 0.000 0.532 183 K N 0.699 121.151 120.400 0.087 0.000 2.152 183 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 183 K C 2.036 178.733 176.600 0.162 0.000 1.048 183 K CA 1.400 57.769 56.287 0.137 0.000 0.933 183 K CB -0.789 31.766 32.500 0.092 0.000 0.721 183 K HN 0.760 nan 8.250 nan 0.000 0.447 184 A N 1.622 124.511 122.820 0.116 0.000 1.855 184 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 184 A C 1.670 179.338 177.584 0.139 0.000 1.191 184 A CA 1.945 54.043 52.037 0.101 0.000 0.613 184 A CB -0.628 18.415 19.000 0.071 0.000 0.829 184 A HN 0.378 nan 8.150 nan 0.000 0.442 185 D N -1.833 118.668 120.400 0.168 0.000 2.178 185 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 185 D C 1.604 178.128 176.300 0.374 0.000 0.980 185 D CA 1.380 55.522 54.000 0.237 0.000 0.842 185 D CB -0.352 40.555 40.800 0.179 0.000 0.948 185 D HN 0.605 nan 8.370 nan 0.000 0.472 186 Y N 1.558 121.974 120.300 0.194 0.000 2.220 186 Y HA -0.020 4.530 4.550 -0.000 0.000 0.291 186 Y C 1.498 177.545 175.900 0.244 0.000 1.129 186 Y CA 1.208 59.446 58.100 0.231 0.000 1.161 186 Y CB 0.026 38.541 38.460 0.092 0.000 0.997 186 Y HN -0.084 nan 8.280 nan 0.000 0.522 187 E N 0.157 120.386 120.200 0.048 0.000 2.463 187 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 187 E C 0.791 177.354 176.600 -0.063 0.000 1.083 187 E CA 0.166 56.518 56.400 -0.080 0.000 0.872 187 E CB -0.003 29.703 29.700 0.009 0.000 0.966 187 E HN 0.484 nan 8.360 nan 0.000 0.491 188 K N -0.263 120.118 120.400 -0.031 0.000 2.387 188 K HA 0.169 4.489 4.320 -0.000 0.000 0.203 188 K C -0.427 175.855 176.600 -0.530 0.000 1.030 188 K CA 0.056 56.215 56.287 -0.214 0.000 1.099 188 K CB 0.624 33.003 32.500 -0.203 0.000 0.863 188 K HN 0.077 nan 8.250 nan 0.000 0.529 189 H N -1.411 117.621 119.070 -0.063 0.000 2.960 189 H HA 0.305 4.861 4.556 -0.000 0.000 0.338 189 H C 0.186 175.455 175.328 -0.098 0.000 1.261 189 H CA -0.870 55.115 56.048 -0.106 0.000 1.136 189 H CB 1.900 31.562 29.762 -0.166 0.000 1.875 189 H HN -0.214 nan 8.280 nan 0.000 0.550 190 K N 0.021 120.406 120.400 -0.025 0.000 2.665 190 K HA 0.209 4.529 4.320 -0.000 0.000 0.197 190 K C -0.568 175.967 176.600 -0.109 0.000 1.463 190 K CA 0.024 56.298 56.287 -0.022 0.000 1.107 190 K CB 0.961 33.432 32.500 -0.048 0.000 1.584 190 K HN 0.270 nan 8.250 nan 0.000 0.558 191 L N 2.242 123.296 121.223 -0.280 0.000 2.290 191 L HA 0.352 4.692 4.340 -0.000 0.000 0.284 191 L C -1.691 174.834 176.870 -0.575 0.000 1.078 191 L CA -0.017 54.632 54.840 -0.318 0.000 0.815 191 L CB 0.432 42.367 42.059 -0.206 0.000 1.162 191 L HN 0.071 nan 8.230 nan 0.000 0.435 192 Y N 4.367 124.473 120.300 -0.323 0.000 2.361 192 Y HA 0.753 5.303 4.550 -0.000 0.000 0.328 192 Y C 0.059 175.949 175.900 -0.016 0.000 1.044 192 Y CA -0.369 57.647 58.100 -0.140 0.000 1.085 192 Y CB 1.804 40.174 38.460 -0.151 0.000 1.194 192 Y HN 0.795 nan 8.280 nan 0.000 0.438 193 A N 1.106 124.034 122.820 0.180 0.000 2.483 193 A HA 0.901 5.221 4.320 -0.000 0.000 0.286 193 A C -1.170 176.317 177.584 -0.163 0.000 1.207 193 A CA -0.630 51.434 52.037 0.045 0.000 0.764 193 A CB 1.042 20.031 19.000 -0.019 0.000 1.341 193 A HN 1.147 nan 8.150 nan 0.000 0.428 194 c N -0.466 117.943 118.600 -0.318 0.000 3.171 194 c HA 0.650 5.220 4.570 -0.000 0.000 0.336 194 c C -0.430 173.437 174.090 -0.371 0.000 1.035 194 c CA -0.576 55.376 56.329 -0.629 0.000 1.361 194 c CB -0.648 41.292 42.510 -0.951 0.000 1.804 194 c HN 1.008 nan 8.230 nan 0.000 0.535 195 E N 1.693 121.730 120.200 -0.271 0.000 2.398 195 E HA 0.493 4.843 4.350 -0.000 0.000 0.263 195 E C -0.848 175.649 176.600 -0.172 0.000 1.046 195 E CA -0.051 56.246 56.400 -0.173 0.000 0.908 195 E CB 1.014 30.648 29.700 -0.110 0.000 0.963 195 E HN 0.672 nan 8.360 nan 0.000 0.431 196 V N 4.146 123.980 119.914 -0.134 0.000 2.447 196 V HA 0.171 4.291 4.120 -0.000 0.000 0.292 196 V C -0.556 175.492 176.094 -0.077 0.000 1.021 196 V CA -0.711 61.517 62.300 -0.120 0.000 0.850 196 V CB 1.901 33.641 31.823 -0.139 0.000 1.005 196 V HN 0.722 nan 8.190 nan 0.000 0.426 197 T N 4.765 119.279 114.554 -0.066 0.000 3.145 197 T HA 0.302 4.652 4.350 -0.000 0.000 0.348 197 T C -0.231 174.447 174.700 -0.038 0.000 1.299 197 T CA -0.083 61.992 62.100 -0.042 0.000 1.037 197 T CB -0.441 68.400 68.868 -0.046 0.000 1.122 197 T HN 0.628 nan 8.240 nan 0.000 0.600 198 H N 2.082 121.092 119.070 -0.101 0.000 2.482 198 H HA 0.225 4.781 4.556 -0.000 0.000 0.344 198 H C 0.505 175.804 175.328 -0.048 0.000 1.151 198 H CA -0.340 55.649 56.048 -0.099 0.000 1.300 198 H CB 1.224 30.912 29.762 -0.123 0.000 1.494 198 H HN 0.494 nan 8.280 nan 0.000 0.542 199 Q N 2.076 121.760 119.800 -0.193 0.000 2.265 199 Q HA 0.161 4.501 4.340 -0.000 0.000 0.217 199 Q C 0.684 176.811 176.000 0.212 0.000 0.916 199 Q CA 0.311 56.108 55.803 -0.012 0.000 0.948 199 Q CB 0.596 29.264 28.738 -0.117 0.000 1.020 199 Q HN 0.743 nan 8.270 nan 0.000 0.462 200 G N -0.123 108.954 108.800 0.461 0.000 4.213 200 G HA2 0.280 4.240 3.960 -0.000 0.000 0.274 200 G HA3 0.280 4.240 3.960 -0.000 0.000 0.274 200 G C -0.275 174.689 174.900 0.106 0.000 1.033 200 G CA -0.229 45.027 45.100 0.260 0.000 0.822 200 G HN 0.099 nan 8.290 nan 0.000 0.432 201 L N 1.645 122.930 121.223 0.103 0.000 2.362 201 L HA 0.329 4.669 4.340 -0.000 0.000 0.275 201 L C 1.642 178.526 176.870 0.023 0.000 0.998 201 L CA -0.730 54.129 54.840 0.030 0.000 0.820 201 L CB 2.154 44.217 42.059 0.007 0.000 1.270 201 L HN 0.160 nan 8.230 nan 0.000 0.415 202 S N 0.388 116.093 115.700 0.008 0.000 2.355 202 S HA -0.060 4.410 4.470 -0.000 0.000 0.222 202 S C 0.901 175.498 174.600 -0.004 0.000 1.031 202 S CA 0.429 58.631 58.200 0.004 0.000 0.993 202 S CB 0.074 63.274 63.200 0.001 0.000 0.859 202 S HN 0.529 nan 8.310 nan 0.000 0.453 203 S N 2.215 117.907 115.700 -0.012 0.000 2.482 203 S HA 0.581 5.051 4.470 -0.000 0.000 0.303 203 S C -3.086 171.498 174.600 -0.028 0.000 1.091 203 S CA -1.863 56.325 58.200 -0.019 0.000 1.057 203 S CB 0.785 63.972 63.200 -0.022 0.000 1.031 203 S HN 0.059 nan 8.310 nan 0.000 0.485 204 P HA 0.060 nan 4.420 nan 0.000 0.258 204 P C -0.822 176.444 177.300 -0.057 0.000 1.214 204 P CA -0.072 63.002 63.100 -0.042 0.000 0.872 204 P CB 0.020 31.696 31.700 -0.040 0.000 0.890 205 V N 4.575 124.447 119.914 -0.070 0.000 2.585 205 V HA 0.084 4.204 4.120 -0.000 0.000 0.296 205 V C 0.847 176.879 176.094 -0.103 0.000 1.035 205 V CA 0.708 62.955 62.300 -0.089 0.000 1.084 205 V CB 0.391 32.147 31.823 -0.110 0.000 0.953 205 V HN 0.493 nan 8.190 nan 0.000 0.483 206 T N 5.006 119.503 114.554 -0.096 0.000 2.876 206 T HA 0.581 4.931 4.350 -0.000 0.000 0.289 206 T C -0.455 174.188 174.700 -0.094 0.000 1.014 206 T CA -0.770 61.272 62.100 -0.097 0.000 0.986 206 T CB 1.728 70.554 68.868 -0.070 0.000 1.021 206 T HN 0.560 nan 8.240 nan 0.000 0.458 207 K N 2.417 122.759 120.400 -0.096 0.000 2.723 207 K HA 0.457 4.777 4.320 -0.000 0.000 0.229 207 K C -0.448 176.158 176.600 0.011 0.000 1.022 207 K CA -0.379 55.867 56.287 -0.068 0.000 1.045 207 K CB 0.495 32.919 32.500 -0.126 0.000 1.227 207 K HN 0.733 nan 8.250 nan 0.000 0.516 208 S N 1.703 117.441 115.700 0.062 0.000 2.766 208 S HA 0.902 5.372 4.470 -0.000 0.000 0.307 208 S C -0.373 174.399 174.600 0.287 0.000 1.121 208 S CA -0.706 57.585 58.200 0.151 0.000 0.980 208 S CB 0.948 64.175 63.200 0.046 0.000 1.159 208 S HN 0.468 nan 8.310 nan 0.000 0.546 209 F N -1.685 118.317 119.950 0.087 0.000 2.773 209 F HA 0.702 5.229 4.527 -0.000 0.000 0.314 209 F C -1.796 174.089 175.800 0.142 0.000 1.160 209 F CA -1.144 56.912 58.000 0.094 0.000 0.920 209 F CB 0.720 39.772 39.000 0.087 0.000 1.323 209 F HN 0.467 nan 8.300 nan 0.000 0.457 210 N N 1.210 119.970 118.700 0.100 0.000 2.417 210 N HA 0.392 5.132 4.740 -0.000 0.000 0.300 210 N C -1.411 174.193 175.510 0.156 0.000 1.102 210 N CA -0.806 52.245 53.050 0.001 0.000 0.886 210 N CB 2.058 40.570 38.487 0.043 0.000 1.203 210 N HN 0.740 nan 8.380 nan 0.000 0.496 211 R N 0.584 121.135 120.500 0.085 0.000 2.298 211 R HA 0.419 4.759 4.340 -0.000 0.000 0.310 211 R C 0.208 176.576 176.300 0.113 0.000 1.068 211 R CA 0.253 56.453 56.100 0.166 0.000 0.957 211 R CB -0.036 30.284 30.300 0.033 0.000 1.003 211 R HN 0.782 nan 8.270 nan 0.000 0.454 212 G N 2.858 111.745 108.800 0.145 0.000 2.270 212 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.224 212 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.224 212 G C -0.366 174.591 174.900 0.094 0.000 1.079 212 G CA 0.216 45.374 45.100 0.096 0.000 0.807 212 G HN 0.668 nan 8.290 nan 0.000 0.492 213 E N 0.000 120.273 120.200 0.122 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.462 56.400 0.103 0.000 0.976 213 E CB 0.000 29.764 29.700 0.106 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440