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 1kws_1_B DATA FIRST_RESID 75 DATA SEQUENCE MTIYVVTPTY ARLVQKAELV RLSQTLSLVP RLHWLLVEDA EGPTPLVSGL DATA SEQUENCE LAASGLLFTH LVVLTPXXXX XXXXXXXXXH PRGVEQRNKA LDWLRGRGGA DATA SEQUENCE VGGEKDPPPP GTQGVVYFAD DDNTYSRELF EEMRWTRGVS VWPVGLVGGL DATA SEQUENCE RFEGPQVQDG RVVGFHTAWE XXRPFPVDMA GFAVALPLLL DKPNAQFDST DATA SEQUENCE APXGHLESSL LSHLVDPKDL EPRAANCTRV LVWHTRTEKP KMKQEEQLQR DATA SEQUENCE QGRGSDPAIE V 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 75 M HA 0.000 nan 4.480 nan 0.000 0.227 75 M C 0.000 176.333 176.300 0.055 0.000 1.140 75 M CA 0.000 55.377 55.300 0.129 0.000 0.988 75 M CB 0.000 32.712 32.600 0.187 0.000 1.302 76 T N 5.720 120.310 114.554 0.059 0.000 2.817 76 T HA 0.650 4.997 4.350 -0.006 0.000 0.293 76 T C 0.048 174.705 174.700 -0.072 0.000 0.964 76 T CA -0.150 61.916 62.100 -0.057 0.000 1.085 76 T CB 0.289 69.082 68.868 -0.126 0.000 0.921 76 T HN 0.564 nan 8.240 nan 0.000 0.502 77 I N 3.582 124.075 120.570 -0.127 0.000 2.321 77 I HA 0.269 4.435 4.170 -0.006 0.000 0.291 77 I C -0.762 175.292 176.117 -0.106 0.000 0.998 77 I CA -0.797 60.494 61.300 -0.016 0.000 1.227 77 I CB 0.716 38.744 38.000 0.047 0.000 1.368 77 I HN 0.602 nan 8.210 nan 0.000 0.466 78 Y N 5.669 126.048 120.300 0.132 0.000 2.404 78 Y HA 0.333 4.880 4.550 -0.005 0.000 0.344 78 Y C 0.121 176.085 175.900 0.106 0.000 0.970 78 Y CA -0.685 57.489 58.100 0.122 0.000 1.180 78 Y CB 1.148 39.661 38.460 0.089 0.000 1.138 78 Y HN 0.201 nan 8.280 nan 0.000 0.510 79 V N 5.567 125.636 119.914 0.259 0.000 2.348 79 V HA 0.210 4.326 4.120 -0.006 0.000 0.270 79 V C -0.171 176.089 176.094 0.276 0.000 1.037 79 V CA -0.835 61.615 62.300 0.251 0.000 0.872 79 V CB 0.856 32.822 31.823 0.239 0.000 1.002 79 V HN 0.468 nan 8.190 nan 0.000 0.464 80 V N 4.918 124.897 119.914 0.108 0.000 2.368 80 V HA 0.360 4.476 4.120 -0.006 0.000 0.266 80 V C 0.442 176.645 176.094 0.182 0.000 1.045 80 V CA 0.009 62.401 62.300 0.152 0.000 0.899 80 V CB 1.283 33.239 31.823 0.223 0.000 1.006 80 V HN 0.928 nan 8.190 nan 0.000 0.470 81 T N 8.350 122.995 114.554 0.151 0.000 2.833 81 T HA 0.416 4.763 4.350 -0.006 0.000 0.297 81 T C -2.724 172.003 174.700 0.044 0.000 1.015 81 T CA -1.083 61.110 62.100 0.155 0.000 0.963 81 T CB 2.002 71.079 68.868 0.349 0.000 0.955 81 T HN 0.455 nan 8.240 nan 0.000 0.449 82 P HA 0.463 nan 4.420 nan 0.000 0.288 82 P C -0.622 176.723 177.300 0.075 0.000 1.267 82 P CA -0.310 62.812 63.100 0.037 0.000 0.815 82 P CB 1.639 33.351 31.700 0.020 0.000 0.989 83 T N 2.285 116.881 114.554 0.070 0.000 2.883 83 T HA 0.727 5.074 4.350 -0.006 0.000 0.296 83 T C -1.693 173.128 174.700 0.202 0.000 1.117 83 T CA -0.562 61.611 62.100 0.121 0.000 1.006 83 T CB 0.934 69.802 68.868 -0.001 0.000 1.191 83 T HN 0.445 nan 8.240 nan 0.000 0.508 84 Y N -0.076 120.214 120.300 -0.017 0.000 2.581 84 Y HA 0.796 5.343 4.550 -0.005 0.000 0.337 84 Y C -0.624 175.270 175.900 -0.010 0.000 1.108 84 Y CA -1.612 56.481 58.100 -0.013 0.000 1.033 84 Y CB 0.820 39.275 38.460 -0.008 0.000 1.318 84 Y HN 0.761 nan 8.280 nan 0.000 0.459 85 A N 4.638 127.413 122.820 -0.076 0.000 2.450 85 A HA 0.744 5.061 4.320 -0.006 0.000 0.255 85 A C -0.127 177.318 177.584 -0.233 0.000 1.096 85 A CA -0.264 51.678 52.037 -0.158 0.000 0.778 85 A CB 0.102 19.077 19.000 -0.043 0.000 1.031 85 A HN 0.936 nan 8.150 nan 0.000 0.494 86 R N 1.942 122.275 120.500 -0.279 0.000 2.741 86 R HA 0.238 4.574 4.340 -0.006 0.000 0.276 86 R C -0.433 175.778 176.300 -0.149 0.000 1.028 86 R CA -0.691 55.289 56.100 -0.201 0.000 0.865 86 R CB -0.220 29.908 30.300 -0.286 0.000 1.268 86 R HN 0.473 nan 8.270 nan 0.000 0.475 87 L N 0.616 121.787 121.223 -0.086 0.000 2.034 87 L HA -0.216 4.120 4.340 -0.006 0.000 0.217 87 L C 2.214 179.041 176.870 -0.072 0.000 1.077 87 L CA 2.517 57.319 54.840 -0.062 0.000 0.769 87 L CB -0.612 41.425 42.059 -0.036 0.000 0.890 87 L HN 0.610 nan 8.230 nan 0.000 0.435 88 V N -3.379 116.485 119.914 -0.083 0.000 3.646 88 V HA -0.066 4.050 4.120 -0.006 0.000 0.277 88 V C 2.038 178.077 176.094 -0.092 0.000 1.274 88 V CA 0.722 62.979 62.300 -0.071 0.000 1.164 88 V CB -0.318 31.475 31.823 -0.051 0.000 0.926 88 V HN 0.506 nan 8.190 nan 0.000 0.442 89 Q N 1.558 121.273 119.800 -0.142 0.000 2.014 89 Q HA -0.324 4.012 4.340 -0.006 0.000 0.207 89 Q C 2.349 178.300 176.000 -0.080 0.000 0.993 89 Q CA 2.761 58.473 55.803 -0.152 0.000 0.850 89 Q CB -0.219 28.397 28.738 -0.203 0.000 0.916 89 Q HN 0.736 nan 8.270 nan 0.000 0.417 90 K N -0.384 119.976 120.400 -0.068 0.000 2.032 90 K HA -0.199 4.118 4.320 -0.006 0.000 0.209 90 K C 2.015 178.601 176.600 -0.024 0.000 1.048 90 K CA 1.325 57.587 56.287 -0.042 0.000 0.927 90 K CB -0.334 32.141 32.500 -0.042 0.000 0.712 90 K HN 0.330 nan 8.250 nan 0.000 0.441 91 A N 1.656 124.460 122.820 -0.028 0.000 1.873 91 A HA -0.234 4.082 4.320 -0.006 0.000 0.218 91 A C 1.952 179.534 177.584 -0.003 0.000 1.193 91 A CA 1.954 53.980 52.037 -0.017 0.000 0.629 91 A CB -0.614 18.373 19.000 -0.022 0.000 0.826 91 A HN 0.410 nan 8.150 nan 0.000 0.447 92 E N 0.022 120.221 120.200 -0.002 0.000 2.058 92 E HA -0.181 4.166 4.350 -0.006 0.000 0.194 92 E C 2.089 178.727 176.600 0.063 0.000 0.997 92 E CA 1.281 57.697 56.400 0.028 0.000 0.801 92 E CB -0.523 29.190 29.700 0.022 0.000 0.746 92 E HN 0.699 nan 8.360 nan 0.000 0.450 93 L N 0.536 121.800 121.223 0.067 0.000 2.141 93 L HA -0.120 4.217 4.340 -0.006 0.000 0.209 93 L C 2.568 179.495 176.870 0.094 0.000 1.094 93 L CA 0.410 55.334 54.840 0.139 0.000 0.763 93 L CB -0.364 41.761 42.059 0.111 0.000 0.908 93 L HN -0.022 nan 8.230 nan 0.000 0.437 94 V N 0.867 120.802 119.914 0.035 0.000 2.270 94 V HA -0.269 3.848 4.120 -0.006 0.000 0.245 94 V C 2.712 178.800 176.094 -0.010 0.000 1.043 94 V CA 2.199 64.502 62.300 0.006 0.000 1.014 94 V CB -0.582 31.237 31.823 -0.007 0.000 0.645 94 V HN 0.582 nan 8.190 nan 0.000 0.447 95 R N 0.143 120.642 120.500 -0.001 0.000 2.115 95 R HA -0.119 4.218 4.340 -0.006 0.000 0.230 95 R C 2.198 178.491 176.300 -0.012 0.000 1.111 95 R CA 1.501 57.597 56.100 -0.007 0.000 0.976 95 R CB -0.727 29.576 30.300 0.003 0.000 0.870 95 R HN 0.431 nan 8.270 nan 0.000 0.445 96 L N 2.165 123.389 121.223 0.001 0.000 2.027 96 L HA -0.093 4.244 4.340 -0.006 0.000 0.206 96 L C 2.367 179.072 176.870 -0.275 0.000 1.074 96 L CA 2.248 57.062 54.840 -0.044 0.000 0.745 96 L CB -0.631 41.454 42.059 0.044 0.000 0.898 96 L HN 0.375 nan 8.230 nan 0.000 0.433 97 S N -1.456 114.063 115.700 -0.303 0.000 2.399 97 S HA -0.233 4.234 4.470 -0.006 0.000 0.231 97 S C 1.848 176.286 174.600 -0.272 0.000 1.022 97 S CA 1.135 59.068 58.200 -0.445 0.000 0.983 97 S CB -0.682 62.410 63.200 -0.181 0.000 0.803 97 S HN 0.667 nan 8.310 nan 0.000 0.480 98 Q N 0.554 120.259 119.800 -0.158 0.000 2.119 98 Q HA -0.047 4.289 4.340 -0.006 0.000 0.201 98 Q C 2.193 178.116 176.000 -0.129 0.000 0.972 98 Q CA 1.691 57.425 55.803 -0.116 0.000 0.847 98 Q CB -0.469 28.228 28.738 -0.069 0.000 0.903 98 Q HN 0.604 nan 8.270 nan 0.000 0.433 99 T N 1.320 115.798 114.554 -0.128 0.000 2.812 99 T HA -0.039 4.308 4.350 -0.006 0.000 0.264 99 T C 1.829 176.392 174.700 -0.228 0.000 1.042 99 T CA 0.712 62.751 62.100 -0.102 0.000 1.140 99 T CB -0.097 68.779 68.868 0.014 0.000 0.870 99 T HN 0.178 nan 8.240 nan 0.000 0.445 100 L N 1.759 122.762 121.223 -0.367 0.000 2.131 100 L HA -0.079 4.258 4.340 -0.006 0.000 0.210 100 L C 2.733 179.365 176.870 -0.396 0.000 1.092 100 L CA 1.297 55.818 54.840 -0.531 0.000 0.759 100 L CB -0.805 40.823 42.059 -0.718 0.000 0.903 100 L HN 0.376 nan 8.230 nan 0.000 0.435 101 S N -0.286 115.245 115.700 -0.281 0.000 2.547 101 S HA -0.068 4.398 4.470 -0.006 0.000 0.235 101 S C 1.640 176.137 174.600 -0.172 0.000 0.980 101 S CA 0.633 58.717 58.200 -0.193 0.000 0.941 101 S CB -0.397 62.721 63.200 -0.136 0.000 0.763 101 S HN 0.447 nan 8.310 nan 0.000 0.532 102 L N 1.063 122.168 121.223 -0.197 0.000 2.567 102 L HA 0.299 4.635 4.340 -0.006 0.000 0.225 102 L C -0.249 176.507 176.870 -0.189 0.000 1.119 102 L CA -0.129 54.617 54.840 -0.156 0.000 0.871 102 L CB 0.292 42.280 42.059 -0.118 0.000 1.036 102 L HN 0.187 nan 8.230 nan 0.000 0.459 103 V N 1.695 121.437 119.914 -0.286 0.000 2.370 103 V HA 0.328 4.445 4.120 -0.006 0.000 0.283 103 V C -1.943 174.007 176.094 -0.241 0.000 1.023 103 V CA -1.544 60.565 62.300 -0.318 0.000 0.857 103 V CB 1.130 32.586 31.823 -0.612 0.000 0.985 103 V HN 0.002 nan 8.190 nan 0.000 0.443 104 P HA 0.297 nan 4.420 nan 0.000 0.276 104 P C -0.108 177.113 177.300 -0.133 0.000 1.244 104 P CA -0.422 62.599 63.100 -0.131 0.000 0.801 104 P CB 0.587 32.230 31.700 -0.095 0.000 1.006 105 R N -1.046 119.389 120.500 -0.109 0.000 3.333 105 R HA -0.173 4.163 4.340 -0.006 0.000 0.256 105 R C -0.423 175.794 176.300 -0.138 0.000 1.010 105 R CA 0.464 56.502 56.100 -0.102 0.000 0.680 105 R CB -2.402 27.855 30.300 -0.073 0.000 1.102 105 R HN 0.578 nan 8.270 nan 0.000 0.440 106 L N -0.269 120.862 121.223 -0.153 0.000 2.365 106 L HA 0.473 4.810 4.340 -0.006 0.000 0.273 106 L C -0.258 176.566 176.870 -0.077 0.000 1.000 106 L CA -0.825 53.919 54.840 -0.161 0.000 0.819 106 L CB 1.726 43.634 42.059 -0.251 0.000 1.284 106 L HN 0.271 nan 8.230 nan 0.000 0.418 107 H N 4.285 123.247 119.070 -0.181 0.000 2.800 107 H HA 0.205 4.757 4.556 -0.005 0.000 0.322 107 H C -1.616 173.800 175.328 0.146 0.000 0.979 107 H CA -0.792 55.224 56.048 -0.054 0.000 1.277 107 H CB 0.954 30.598 29.762 -0.197 0.000 1.484 107 H HN 0.681 nan 8.280 nan 0.000 0.512 108 W N 7.764 129.225 121.300 0.268 0.000 2.335 108 W HA 0.254 4.911 4.660 -0.005 0.000 0.306 108 W C -1.279 175.336 176.519 0.160 0.000 1.216 108 W CA -0.968 56.471 57.345 0.157 0.000 1.237 108 W CB 0.336 29.854 29.460 0.096 0.000 1.243 108 W HN 0.530 nan 8.180 nan 0.000 0.493 109 L N 8.901 130.219 121.223 0.158 0.000 2.321 109 L HA 0.224 4.561 4.340 -0.006 0.000 0.272 109 L C -0.329 176.368 176.870 -0.288 0.000 1.050 109 L CA -1.037 53.735 54.840 -0.113 0.000 0.893 109 L CB 0.272 42.296 42.059 -0.057 0.000 1.272 109 L HN 0.155 nan 8.230 nan 0.000 0.435 110 L N 4.582 125.469 121.223 -0.559 0.000 2.260 110 L HA 0.407 4.743 4.340 -0.006 0.000 0.289 110 L C -0.276 176.406 176.870 -0.313 0.000 1.057 110 L CA -0.018 54.409 54.840 -0.687 0.000 0.811 110 L CB 1.415 42.746 42.059 -1.212 0.000 1.184 110 L HN 0.173 nan 8.230 nan 0.000 0.429 111 V N 5.151 124.961 119.914 -0.173 0.000 2.334 111 V HA 0.389 4.506 4.120 -0.006 0.000 0.281 111 V C 0.050 176.132 176.094 -0.020 0.000 1.016 111 V CA -0.854 61.417 62.300 -0.048 0.000 0.832 111 V CB 1.062 32.880 31.823 -0.008 0.000 0.999 111 V HN 0.694 nan 8.190 nan 0.000 0.439 112 E N 2.724 122.941 120.200 0.028 0.000 2.338 112 E HA 0.156 4.503 4.350 -0.006 0.000 0.272 112 E C -0.582 176.048 176.600 0.049 0.000 1.029 112 E CA -0.373 56.052 56.400 0.043 0.000 0.872 112 E CB 1.215 30.967 29.700 0.087 0.000 1.015 112 E HN 0.641 nan 8.360 nan 0.000 0.417 113 D N 2.508 122.949 120.400 0.067 0.000 2.564 113 D HA 0.342 4.978 4.640 -0.006 0.000 0.226 113 D C -1.213 175.126 176.300 0.065 0.000 1.149 113 D CA -0.230 53.803 54.000 0.056 0.000 0.994 113 D CB -0.135 40.697 40.800 0.055 0.000 1.029 113 D HN 0.474 nan 8.370 nan 0.000 0.517 114 A N 2.495 125.342 122.820 0.045 0.000 2.583 114 A HA 0.444 4.761 4.320 -0.006 0.000 0.289 114 A C 0.652 178.249 177.584 0.021 0.000 1.151 114 A CA -0.586 51.474 52.037 0.039 0.000 0.695 114 A CB 0.960 19.985 19.000 0.042 0.000 1.290 114 A HN 0.253 nan 8.150 nan 0.000 0.419 115 E N -0.486 119.724 120.200 0.017 0.000 2.435 115 E HA 0.279 4.625 4.350 -0.006 0.000 0.195 115 E C 0.752 177.352 176.600 -0.000 0.000 1.029 115 E CA 0.759 57.163 56.400 0.008 0.000 0.865 115 E CB 0.349 30.053 29.700 0.008 0.000 0.833 115 E HN 0.820 nan 8.360 nan 0.000 0.510 116 G N 1.560 110.360 108.800 -0.001 0.000 2.523 116 G HA2 0.230 4.187 3.960 -0.006 0.000 0.291 116 G HA3 0.230 4.187 3.960 -0.006 0.000 0.291 116 G C -3.032 171.859 174.900 -0.014 0.000 1.450 116 G CA -1.077 44.013 45.100 -0.017 0.000 0.790 116 G HN -0.239 nan 8.290 nan 0.000 0.496 117 P HA 0.248 nan 4.420 nan 0.000 0.268 117 P C 0.207 177.530 177.300 0.039 0.000 1.205 117 P CA 0.269 63.357 63.100 -0.020 0.000 0.771 117 P CB 0.928 32.524 31.700 -0.172 0.000 0.858 118 T N -0.175 114.427 114.554 0.080 0.000 2.875 118 T HA 0.355 4.702 4.350 -0.006 0.000 0.284 118 T C -1.990 172.732 174.700 0.037 0.000 0.995 118 T CA -2.203 59.919 62.100 0.038 0.000 1.060 118 T CB 1.096 69.973 68.868 0.015 0.000 0.967 118 T HN 0.091 nan 8.240 nan 0.000 0.476 119 P HA -0.057 nan 4.420 nan 0.000 0.218 119 P C 1.703 178.997 177.300 -0.011 0.000 1.148 119 P CA 0.438 63.544 63.100 0.009 0.000 0.822 119 P CB 0.051 31.753 31.700 0.003 0.000 0.784 120 L N -0.822 120.388 121.223 -0.022 0.000 1.989 120 L HA -0.180 4.157 4.340 -0.006 0.000 0.211 120 L C 2.073 178.898 176.870 -0.076 0.000 1.071 120 L CA 1.831 56.645 54.840 -0.043 0.000 0.749 120 L CB -0.732 41.300 42.059 -0.045 0.000 0.890 120 L HN -0.156 nan 8.230 nan 0.000 0.431 121 V N -0.700 119.158 119.914 -0.093 0.000 2.307 121 V HA -0.246 3.871 4.120 -0.006 0.000 0.245 121 V C 2.603 178.547 176.094 -0.251 0.000 1.045 121 V CA 1.897 64.077 62.300 -0.201 0.000 1.024 121 V CB -0.388 31.285 31.823 -0.251 0.000 0.651 121 V HN 0.470 nan 8.190 nan 0.000 0.449 122 S N 0.725 116.368 115.700 -0.095 0.000 2.365 122 S HA -0.192 4.274 4.470 -0.006 0.000 0.225 122 S C 2.061 176.609 174.600 -0.085 0.000 1.039 122 S CA 1.625 59.811 58.200 -0.024 0.000 1.033 122 S CB -0.847 62.421 63.200 0.113 0.000 0.887 122 S HN 0.704 nan 8.310 nan 0.000 0.447 123 G N 1.420 110.183 108.800 -0.062 0.000 2.404 123 G HA2 -0.153 3.804 3.960 -0.006 0.000 0.215 123 G HA3 -0.153 3.804 3.960 -0.006 0.000 0.215 123 G C 1.404 176.248 174.900 -0.092 0.000 1.174 123 G CA 0.800 45.866 45.100 -0.055 0.000 0.780 123 G HN 0.443 nan 8.290 nan 0.000 0.537 124 L N 0.036 121.189 121.223 -0.117 0.000 2.012 124 L HA -0.041 4.295 4.340 -0.006 0.000 0.210 124 L C 2.822 179.588 176.870 -0.173 0.000 1.073 124 L CA 1.215 55.986 54.840 -0.114 0.000 0.748 124 L CB -0.173 41.824 42.059 -0.104 0.000 0.891 124 L HN 0.215 nan 8.230 nan 0.000 0.431 125 L N -0.498 120.519 121.223 -0.344 0.000 2.017 125 L HA -0.198 4.138 4.340 -0.006 0.000 0.208 125 L C 2.823 179.393 176.870 -0.500 0.000 1.073 125 L CA 1.234 55.672 54.840 -0.670 0.000 0.745 125 L CB -0.848 40.447 42.059 -1.274 0.000 0.894 125 L HN 0.372 nan 8.230 nan 0.000 0.432 126 A N -0.211 122.466 122.820 -0.238 0.000 1.978 126 A HA -0.131 4.185 4.320 -0.006 0.000 0.220 126 A C 2.263 179.863 177.584 0.028 0.000 1.170 126 A CA 1.780 53.830 52.037 0.021 0.000 0.636 126 A CB -0.536 18.497 19.000 0.055 0.000 0.810 126 A HN 0.434 nan 8.150 nan 0.000 0.448 127 A N -0.240 122.565 122.820 -0.025 0.000 2.275 127 A HA 0.255 4.572 4.320 -0.006 0.000 0.212 127 A C 2.135 179.715 177.584 -0.006 0.000 1.201 127 A CA 1.144 53.177 52.037 -0.007 0.000 0.843 127 A CB -0.529 18.461 19.000 -0.017 0.000 0.873 127 A HN 0.826 nan 8.150 nan 0.000 0.492 128 S N -1.121 114.570 115.700 -0.015 0.000 2.428 128 S HA 0.255 4.721 4.470 -0.006 0.000 0.230 128 S C 1.661 176.275 174.600 0.023 0.000 1.014 128 S CA 1.319 59.520 58.200 0.000 0.000 0.957 128 S CB -0.542 62.667 63.200 0.016 0.000 0.784 128 S HN 1.824 nan 8.310 nan 0.000 0.499 129 G N 0.744 109.583 108.800 0.064 0.000 2.148 129 G HA2 -0.227 3.730 3.960 -0.006 0.000 0.254 129 G HA3 -0.227 3.730 3.960 -0.006 0.000 0.254 129 G C -0.061 174.883 174.900 0.073 0.000 0.981 129 G CA 0.520 45.657 45.100 0.062 0.000 0.670 129 G HN 0.566 nan 8.290 nan 0.000 0.528 130 L N -0.351 120.953 121.223 0.135 0.000 2.399 130 L HA 0.696 5.032 4.340 -0.006 0.000 0.265 130 L C 0.727 177.736 176.870 0.231 0.000 1.089 130 L CA -1.329 53.596 54.840 0.141 0.000 0.802 130 L CB 1.134 43.288 42.059 0.158 0.000 1.180 130 L HN 0.125 nan 8.230 nan 0.000 0.454 131 L N 2.923 124.194 121.223 0.080 0.000 2.315 131 L HA 0.415 4.752 4.340 -0.006 0.000 0.283 131 L C -0.659 176.240 176.870 0.049 0.000 1.089 131 L CA 0.340 55.121 54.840 -0.097 0.000 0.833 131 L CB -0.157 41.745 42.059 -0.263 0.000 1.170 131 L HN 0.405 nan 8.230 nan 0.000 0.442 132 F N 1.599 121.532 119.950 -0.028 0.000 2.685 132 F HA 0.852 5.375 4.527 -0.006 0.000 0.315 132 F C -0.904 174.992 175.800 0.159 0.000 1.126 132 F CA -0.755 57.348 58.000 0.172 0.000 0.950 132 F CB 1.528 40.605 39.000 0.128 0.000 1.360 132 F HN 0.229 nan 8.300 nan 0.000 0.469 133 T N 0.404 115.095 114.554 0.229 0.000 2.928 133 T HA 0.258 4.605 4.350 -0.006 0.000 0.296 133 T C -1.813 172.922 174.700 0.058 0.000 1.000 133 T CA -0.464 61.595 62.100 -0.068 0.000 0.989 133 T CB 0.686 69.192 68.868 -0.602 0.000 1.005 133 T HN 0.872 nan 8.240 nan 0.000 0.442 134 H N 3.599 122.687 119.070 0.030 0.000 2.517 134 H HA 0.694 5.246 4.556 -0.005 0.000 0.317 134 H C -1.005 174.248 175.328 -0.125 0.000 1.080 134 H CA -0.834 55.196 56.048 -0.031 0.000 1.301 134 H CB 0.545 30.349 29.762 0.070 0.000 1.425 134 H HN 0.375 nan 8.280 nan 0.000 0.471 135 L N 4.929 126.236 121.223 0.138 0.000 2.333 135 L HA 0.564 4.901 4.340 -0.006 0.000 0.263 135 L C -1.012 175.875 176.870 0.029 0.000 1.014 135 L CA -1.025 53.805 54.840 -0.018 0.000 0.820 135 L CB 2.364 44.385 42.059 -0.065 0.000 1.352 135 L HN 0.376 nan 8.230 nan 0.000 0.421 136 V N 1.571 121.466 119.914 -0.031 0.000 2.888 136 V HA 0.758 4.875 4.120 -0.006 0.000 0.309 136 V C -1.169 174.924 176.094 -0.002 0.000 1.114 136 V CA -0.692 61.600 62.300 -0.013 0.000 0.940 136 V CB 2.522 34.309 31.823 -0.059 0.000 1.021 136 V HN 0.473 nan 8.190 nan 0.000 0.426 137 V N 5.509 125.430 119.914 0.011 0.000 2.851 137 V HA 0.521 4.637 4.120 -0.006 0.000 0.290 137 V C -1.776 174.325 176.094 0.013 0.000 1.330 137 V CA -0.414 61.894 62.300 0.012 0.000 0.944 137 V CB 1.960 33.794 31.823 0.019 0.000 1.090 137 V HN 0.860 nan 8.190 nan 0.000 0.436 138 L N 5.862 127.091 121.223 0.009 0.000 2.326 138 L HA 0.748 5.085 4.340 -0.006 0.000 0.278 138 L C 0.315 177.186 176.870 0.000 0.000 1.092 138 L CA 0.875 55.719 54.840 0.008 0.000 0.810 138 L CB 1.760 43.824 42.059 0.008 0.000 1.153 138 L HN 0.795 nan 8.230 nan 0.000 0.439 139 T N 6.726 121.276 114.554 -0.008 0.000 2.781 139 T HA 0.419 4.765 4.350 -0.006 0.000 0.305 139 T C -2.075 172.614 174.700 -0.018 0.000 1.001 139 T CA -0.842 61.247 62.100 -0.018 0.000 0.950 139 T CB 0.584 69.429 68.868 -0.039 0.000 0.955 139 T HN 0.600 nan 8.240 nan 0.000 0.471 155 P HA 0.112 nan 4.420 nan 0.000 0.263 155 P C -0.024 177.235 177.300 -0.068 0.000 1.162 155 P CA 0.470 63.546 63.100 -0.040 0.000 0.758 155 P CB 0.360 32.044 31.700 -0.027 0.000 0.773 156 R N 1.448 121.894 120.500 -0.090 0.000 2.873 156 R HA 0.634 4.971 4.340 -0.006 0.000 0.264 156 R C 0.686 176.908 176.300 -0.131 0.000 1.026 156 R CA -0.557 55.471 56.100 -0.121 0.000 1.002 156 R CB 0.805 31.006 30.300 -0.165 0.000 1.174 156 R HN 0.598 nan 8.270 nan 0.000 0.488 157 G N 0.120 108.845 108.800 -0.124 0.000 2.189 157 G HA2 -0.300 3.656 3.960 -0.006 0.000 0.267 157 G HA3 -0.300 3.656 3.960 -0.006 0.000 0.267 157 G C 0.576 175.383 174.900 -0.155 0.000 0.975 157 G CA 0.466 45.499 45.100 -0.113 0.000 0.644 157 G HN 0.373 nan 8.290 nan 0.000 0.537 158 V N 0.375 120.199 119.914 -0.150 0.000 2.229 158 V HA -0.107 4.009 4.120 -0.006 0.000 0.243 158 V C 2.591 178.653 176.094 -0.053 0.000 1.042 158 V CA 2.827 65.037 62.300 -0.150 0.000 1.000 158 V CB -0.611 31.164 31.823 -0.080 0.000 0.637 158 V HN 0.439 nan 8.190 nan 0.000 0.446 159 E N 0.124 120.312 120.200 -0.021 0.000 2.171 159 E HA -0.260 4.087 4.350 -0.006 0.000 0.197 159 E C 2.169 178.783 176.600 0.024 0.000 0.997 159 E CA 1.298 57.705 56.400 0.012 0.000 0.810 159 E CB -0.400 29.304 29.700 0.006 0.000 0.738 159 E HN 0.621 nan 8.360 nan 0.000 0.467 160 Q N 0.082 119.884 119.800 0.004 0.000 2.046 160 Q HA -0.014 4.323 4.340 -0.006 0.000 0.200 160 Q C 2.102 178.136 176.000 0.057 0.000 0.975 160 Q CA 1.391 57.207 55.803 0.022 0.000 0.836 160 Q CB -0.119 28.622 28.738 0.006 0.000 0.896 160 Q HN 0.201 nan 8.270 nan 0.000 0.428 161 R N 0.206 120.728 120.500 0.036 0.000 2.096 161 R HA -0.037 4.299 4.340 -0.006 0.000 0.235 161 R C 1.741 178.184 176.300 0.237 0.000 1.127 161 R CA 1.162 57.340 56.100 0.131 0.000 0.968 161 R CB -0.289 29.950 30.300 -0.102 0.000 0.861 161 R HN 0.279 nan 8.270 nan 0.000 0.440 162 N N 1.035 119.846 118.700 0.184 0.000 2.244 162 N HA -0.152 4.585 4.740 -0.006 0.000 0.183 162 N C 1.551 177.154 175.510 0.155 0.000 1.016 162 N CA 1.098 54.262 53.050 0.189 0.000 0.866 162 N CB -0.058 38.512 38.487 0.139 0.000 0.980 162 N HN 0.227 nan 8.380 nan 0.000 0.430 163 K N 0.724 121.201 120.400 0.128 0.000 2.148 163 K HA 0.062 4.378 4.320 -0.006 0.000 0.204 163 K C 1.846 178.549 176.600 0.171 0.000 1.050 163 K CA 0.952 57.312 56.287 0.122 0.000 0.942 163 K CB -0.008 32.543 32.500 0.084 0.000 0.724 163 K HN 0.073 nan 8.250 nan 0.000 0.446 164 A N 1.104 124.035 122.820 0.184 0.000 1.933 164 A HA -0.109 4.208 4.320 -0.006 0.000 0.218 164 A C 2.032 179.795 177.584 0.298 0.000 1.175 164 A CA 1.148 53.318 52.037 0.223 0.000 0.628 164 A CB -0.515 18.613 19.000 0.213 0.000 0.814 164 A HN 0.302 nan 8.150 nan 0.000 0.444 165 L N -0.568 120.819 121.223 0.272 0.000 2.056 165 L HA -0.167 4.169 4.340 -0.006 0.000 0.207 165 L C 2.070 179.029 176.870 0.149 0.000 1.078 165 L CA 1.321 56.294 54.840 0.222 0.000 0.749 165 L CB -0.653 41.534 42.059 0.213 0.000 0.901 165 L HN 0.325 nan 8.230 nan 0.000 0.433 166 D N -0.654 119.834 120.400 0.147 0.000 2.123 166 D HA -0.254 4.383 4.640 -0.006 0.000 0.196 166 D C 1.720 178.088 176.300 0.113 0.000 0.992 166 D CA 1.266 55.327 54.000 0.102 0.000 0.833 166 D CB -0.244 40.616 40.800 0.101 0.000 0.954 166 D HN 0.429 nan 8.370 nan 0.000 0.455 167 W N 1.684 122.988 121.300 0.005 0.000 2.355 167 W HA -0.115 4.542 4.660 -0.005 0.000 0.309 167 W C 2.088 178.584 176.519 -0.039 0.000 1.206 167 W CA 1.039 58.379 57.345 -0.009 0.000 1.284 167 W CB -0.509 28.950 29.460 -0.001 0.000 1.145 167 W HN -0.101 nan 8.180 nan 0.000 0.502 168 L N 0.421 121.637 121.223 -0.012 0.000 2.191 168 L HA -0.153 4.183 4.340 -0.006 0.000 0.212 168 L C 2.105 178.790 176.870 -0.308 0.000 1.103 168 L CA 1.320 55.982 54.840 -0.296 0.000 0.769 168 L CB -0.597 41.400 42.059 -0.103 0.000 0.908 168 L HN -0.107 nan 8.230 nan 0.000 0.438 169 R N -0.112 120.284 120.500 -0.174 0.000 2.363 169 R HA 0.135 4.472 4.340 -0.006 0.000 0.236 169 R C 1.049 177.250 176.300 -0.164 0.000 0.966 169 R CA 0.519 56.535 56.100 -0.140 0.000 1.100 169 R CB 0.096 30.355 30.300 -0.068 0.000 1.125 169 R HN 0.355 nan 8.270 nan 0.000 0.514 170 G N 1.514 110.154 108.800 -0.267 0.000 2.176 170 G HA2 -0.335 3.622 3.960 -0.006 0.000 0.252 170 G HA3 -0.335 3.622 3.960 -0.006 0.000 0.252 170 G C 0.508 175.327 174.900 -0.135 0.000 1.024 170 G CA 0.037 44.992 45.100 -0.242 0.000 0.755 170 G HN 0.399 nan 8.290 nan 0.000 0.507 171 R N 0.108 120.557 120.500 -0.086 0.000 2.426 171 R HA 0.444 4.781 4.340 -0.006 0.000 0.263 171 R C 1.727 178.050 176.300 0.038 0.000 0.961 171 R CA 0.361 56.453 56.100 -0.014 0.000 1.086 171 R CB 0.138 30.444 30.300 0.009 0.000 1.186 171 R HN 1.319 nan 8.270 nan 0.000 0.537 172 G N 0.249 109.078 108.800 0.048 0.000 2.641 172 G HA2 -0.179 3.777 3.960 -0.006 0.000 0.254 172 G HA3 -0.179 3.777 3.960 -0.006 0.000 0.254 172 G C 0.604 175.663 174.900 0.265 0.000 1.315 172 G CA -0.030 45.171 45.100 0.169 0.000 0.907 172 G HN 0.534 nan 8.290 nan 0.000 0.572 173 G N -2.612 106.312 108.800 0.206 0.000 2.205 173 G HA2 0.374 4.331 3.960 -0.006 0.000 0.180 173 G HA3 0.374 4.331 3.960 -0.006 0.000 0.180 173 G C 0.673 175.619 174.900 0.077 0.000 1.004 173 G CA 1.073 46.255 45.100 0.136 0.000 0.670 173 G HN 2.527 nan 8.290 nan 0.000 0.496 174 A N 0.393 123.275 122.820 0.102 0.000 2.401 174 A HA 0.727 5.043 4.320 -0.006 0.000 0.259 174 A C 1.490 179.058 177.584 -0.027 0.000 1.103 174 A CA 0.541 52.564 52.037 -0.024 0.000 0.789 174 A CB 1.042 20.039 19.000 -0.006 0.000 1.035 174 A HN 1.551 nan 8.150 nan 0.000 0.491 175 V N 0.264 120.121 119.914 -0.095 0.000 3.528 175 V HA 0.628 4.745 4.120 -0.006 0.000 0.294 175 V C 0.614 176.662 176.094 -0.077 0.000 1.404 175 V CA 0.611 62.837 62.300 -0.124 0.000 1.065 175 V CB -0.497 31.170 31.823 -0.260 0.000 0.904 175 V HN 1.449 nan 8.190 nan 0.000 0.435 176 G N -1.907 106.897 108.800 0.008 0.000 2.601 176 G HA2 0.639 4.595 3.960 -0.006 0.000 0.291 176 G HA3 0.639 4.595 3.960 -0.006 0.000 0.291 176 G C -0.014 174.952 174.900 0.109 0.000 1.456 176 G CA 0.190 45.372 45.100 0.136 0.000 0.804 176 G HN 1.397 nan 8.290 nan 0.000 0.499 177 G N -0.097 108.684 108.800 -0.033 0.000 2.562 177 G HA2 -0.077 3.880 3.960 -0.006 0.000 0.250 177 G HA3 -0.077 3.880 3.960 -0.006 0.000 0.250 177 G C -0.156 174.567 174.900 -0.295 0.000 1.269 177 G CA 0.093 44.825 45.100 -0.613 0.000 0.919 177 G HN 0.947 nan 8.290 nan 0.000 0.574 178 E N 1.937 121.974 120.200 -0.271 0.000 2.081 178 E HA 0.418 4.764 4.350 -0.006 0.000 0.270 178 E C 1.596 178.309 176.600 0.189 0.000 1.180 178 E CA 0.760 57.165 56.400 0.010 0.000 0.926 178 E CB 0.515 30.293 29.700 0.130 0.000 1.035 178 E HN 0.891 nan 8.360 nan 0.000 0.418 179 K N 3.198 123.703 120.400 0.175 0.000 2.148 179 K HA -0.077 4.240 4.320 -0.006 0.000 0.204 179 K C 0.587 177.464 176.600 0.461 0.000 1.050 179 K CA 1.054 57.506 56.287 0.274 0.000 0.942 179 K CB -0.271 32.321 32.500 0.153 0.000 0.724 179 K HN 0.327 nan 8.250 nan 0.000 0.446 180 D N 1.202 121.800 120.400 0.329 0.000 2.312 180 D HA 0.209 4.846 4.640 -0.006 0.000 0.252 180 D C -2.301 174.090 176.300 0.152 0.000 1.150 180 D CA -1.649 52.466 54.000 0.191 0.000 0.870 180 D CB 1.594 42.453 40.800 0.098 0.000 1.153 180 D HN 0.276 nan 8.370 nan 0.000 0.457 181 P HA 0.269 nan 4.420 nan 0.000 0.276 181 P C -2.689 174.358 177.300 -0.422 0.000 1.261 181 P CA -1.457 61.003 63.100 -1.067 0.000 0.800 181 P CB -0.220 30.595 31.700 -1.475 0.000 1.066 182 P HA 0.159 nan 4.420 nan 0.000 0.267 182 P C -1.979 175.231 177.300 -0.150 0.000 1.205 182 P CA -0.763 62.264 63.100 -0.121 0.000 0.765 182 P CB -1.016 30.607 31.700 -0.129 0.000 0.828 183 P HA 0.133 nan 4.420 nan 0.000 0.271 183 P C -2.560 174.700 177.300 -0.067 0.000 1.233 183 P CA -1.329 61.730 63.100 -0.068 0.000 0.789 183 P CB -0.697 30.987 31.700 -0.027 0.000 0.951 184 P HA 0.074 nan 4.420 nan 0.000 0.265 184 P C 0.954 178.238 177.300 -0.028 0.000 1.193 184 P CA 1.348 64.416 63.100 -0.052 0.000 0.765 184 P CB -0.213 31.459 31.700 -0.046 0.000 0.823 185 G N 1.386 110.173 108.800 -0.021 0.000 2.143 185 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.249 185 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.249 185 G C 0.282 175.191 174.900 0.014 0.000 0.981 185 G CA -0.029 45.071 45.100 -0.001 0.000 0.665 185 G HN 0.583 nan 8.290 nan 0.000 0.528 186 T N 1.229 115.789 114.554 0.011 0.000 2.884 186 T HA 0.623 4.970 4.350 -0.006 0.000 0.298 186 T C 0.701 175.443 174.700 0.070 0.000 0.998 186 T CA 0.837 62.963 62.100 0.044 0.000 1.124 186 T CB 1.294 70.190 68.868 0.047 0.000 0.931 186 T HN 1.107 nan 8.240 nan 0.000 0.531 187 Q N 0.932 120.792 119.800 0.100 0.000 2.354 187 Q HA 0.664 5.001 4.340 -0.006 0.000 0.244 187 Q C 0.450 176.561 176.000 0.185 0.000 0.969 187 Q CA -0.274 55.603 55.803 0.123 0.000 0.885 187 Q CB 0.929 29.738 28.738 0.118 0.000 1.241 187 Q HN 1.289 nan 8.270 nan 0.000 0.461 188 G N -1.628 107.293 108.800 0.201 0.000 2.320 188 G HA2 0.519 4.476 3.960 -0.006 0.000 0.297 188 G HA3 0.519 4.476 3.960 -0.006 0.000 0.297 188 G C -1.575 173.477 174.900 0.252 0.000 1.344 188 G CA 0.207 45.476 45.100 0.282 0.000 0.851 188 G HN 1.762 nan 8.290 nan 0.000 0.567 189 V N -0.385 119.705 119.914 0.294 0.000 2.760 189 V HA 0.757 4.873 4.120 -0.006 0.000 0.309 189 V C -0.883 175.378 176.094 0.277 0.000 1.077 189 V CA -0.630 61.818 62.300 0.247 0.000 0.910 189 V CB 1.853 33.800 31.823 0.207 0.000 1.008 189 V HN 1.038 nan 8.190 nan 0.000 0.424 190 V N 7.055 127.088 119.914 0.199 0.000 2.435 190 V HA 0.502 4.619 4.120 -0.006 0.000 0.290 190 V C -0.861 175.228 176.094 -0.007 0.000 1.030 190 V CA -0.521 61.826 62.300 0.078 0.000 0.881 190 V CB 1.461 33.256 31.823 -0.047 0.000 0.983 190 V HN 0.867 nan 8.190 nan 0.000 0.445 191 Y N 4.286 124.436 120.300 -0.249 0.000 2.361 191 Y HA 0.601 5.147 4.550 -0.006 0.000 0.337 191 Y C -1.022 174.658 175.900 -0.368 0.000 0.965 191 Y CA -1.070 56.886 58.100 -0.240 0.000 1.091 191 Y CB 1.594 40.058 38.460 0.007 0.000 1.182 191 Y HN 0.570 nan 8.280 nan 0.000 0.450 192 F N 5.657 125.343 119.950 -0.440 0.000 2.377 192 F HA 0.532 5.056 4.527 -0.006 0.000 0.360 192 F C 0.318 175.734 175.800 -0.639 0.000 1.147 192 F CA -0.531 57.244 58.000 -0.375 0.000 1.170 192 F CB 0.720 39.623 39.000 -0.162 0.000 1.339 192 F HN 0.565 nan 8.300 nan 0.000 0.552 193 A N 3.192 125.785 122.820 -0.380 0.000 2.273 193 A HA 0.456 4.773 4.320 -0.006 0.000 0.320 193 A C -0.283 177.378 177.584 0.129 0.000 1.358 193 A CA -0.861 51.051 52.037 -0.208 0.000 0.910 193 A CB 0.055 18.782 19.000 -0.455 0.000 1.159 193 A HN 0.479 nan 8.150 nan 0.000 0.526 194 D N 1.750 122.283 120.400 0.223 0.000 2.382 194 D HA 0.083 4.720 4.640 -0.006 0.000 0.240 194 D C 0.759 177.222 176.300 0.271 0.000 1.146 194 D CA 0.198 54.315 54.000 0.195 0.000 0.897 194 D CB 0.930 41.806 40.800 0.127 0.000 1.197 194 D HN 0.683 nan 8.370 nan 0.000 0.432 195 D N -0.124 120.406 120.400 0.217 0.000 2.378 195 D HA -0.148 4.489 4.640 -0.006 0.000 0.227 195 D C 0.482 176.886 176.300 0.173 0.000 1.012 195 D CA 0.436 54.572 54.000 0.225 0.000 0.905 195 D CB -0.010 40.902 40.800 0.185 0.000 0.895 195 D HN 0.384 nan 8.370 nan 0.000 0.532 196 D N -1.438 119.036 120.400 0.122 0.000 2.469 196 D HA -0.008 4.628 4.640 -0.006 0.000 0.213 196 D C 0.146 176.438 176.300 -0.013 0.000 1.135 196 D CA -0.474 53.555 54.000 0.048 0.000 0.834 196 D CB -0.483 40.324 40.800 0.011 0.000 1.009 196 D HN -0.126 nan 8.370 nan 0.000 0.507 197 N N 0.561 119.241 118.700 -0.033 0.000 2.317 197 N HA 0.209 4.945 4.740 -0.006 0.000 0.245 197 N C -0.269 175.078 175.510 -0.270 0.000 1.294 197 N CA 0.360 53.274 53.050 -0.226 0.000 0.924 197 N CB 0.589 38.809 38.487 -0.445 0.000 1.186 197 N HN -0.069 nan 8.380 nan 0.000 0.495 198 T N 1.221 115.611 114.554 -0.273 0.000 2.779 198 T HA 0.439 4.786 4.350 -0.006 0.000 0.280 198 T C -0.898 173.744 174.700 -0.097 0.000 0.987 198 T CA -0.314 61.740 62.100 -0.077 0.000 0.966 198 T CB 0.079 68.961 68.868 0.023 0.000 0.933 198 T HN 0.195 nan 8.240 nan 0.000 0.442 199 Y N 1.065 121.540 120.300 0.291 0.000 2.341 199 Y HA 0.557 5.103 4.550 -0.006 0.000 0.338 199 Y C 0.761 176.825 175.900 0.273 0.000 0.965 199 Y CA -0.946 57.312 58.100 0.263 0.000 1.108 199 Y CB 1.613 40.231 38.460 0.263 0.000 1.180 199 Y HN 0.553 nan 8.280 nan 0.000 0.458 200 S N 2.891 118.808 115.700 0.362 0.000 2.592 200 S HA 0.188 4.655 4.470 -0.006 0.000 0.271 200 S C 1.408 176.141 174.600 0.221 0.000 1.326 200 S CA -0.736 57.631 58.200 0.278 0.000 1.024 200 S CB 0.653 63.984 63.200 0.218 0.000 0.921 200 S HN 0.870 nan 8.310 nan 0.000 0.527 201 R N 2.659 123.276 120.500 0.195 0.000 2.115 201 R HA -0.042 4.294 4.340 -0.006 0.000 0.230 201 R C 1.358 177.741 176.300 0.139 0.000 1.111 201 R CA 1.598 57.831 56.100 0.221 0.000 0.976 201 R CB -0.541 29.809 30.300 0.084 0.000 0.870 201 R HN 0.713 nan 8.270 nan 0.000 0.445 202 E N 1.279 121.487 120.200 0.014 0.000 2.153 202 E HA -0.182 4.165 4.350 -0.006 0.000 0.194 202 E C 1.952 178.417 176.600 -0.226 0.000 0.988 202 E CA 1.024 57.372 56.400 -0.087 0.000 0.811 202 E CB -0.183 29.461 29.700 -0.093 0.000 0.746 202 E HN 0.188 nan 8.360 nan 0.000 0.466 203 L N 0.515 121.536 121.223 -0.336 0.000 2.013 203 L HA -0.224 4.112 4.340 -0.006 0.000 0.212 203 L C 1.905 178.278 176.870 -0.828 0.000 1.073 203 L CA 1.787 56.199 54.840 -0.713 0.000 0.753 203 L CB -0.489 41.060 42.059 -0.851 0.000 0.890 203 L HN 0.033 nan 8.230 nan 0.000 0.432 204 F N -0.214 119.494 119.950 -0.404 0.000 2.216 204 F HA -0.142 4.381 4.527 -0.006 0.000 0.300 204 F C 2.447 178.019 175.800 -0.381 0.000 1.085 204 F CA 1.099 58.867 58.000 -0.386 0.000 1.326 204 F CB -0.550 38.286 39.000 -0.273 0.000 1.027 204 F HN 0.131 nan 8.300 nan 0.000 0.497 205 E N 0.309 120.389 120.200 -0.200 0.000 2.208 205 E HA -0.129 4.218 4.350 -0.006 0.000 0.193 205 E C 2.071 178.412 176.600 -0.433 0.000 0.988 205 E CA 0.681 56.895 56.400 -0.310 0.000 0.828 205 E CB -0.349 29.210 29.700 -0.234 0.000 0.763 205 E HN 0.433 nan 8.360 nan 0.000 0.478 206 E N 0.647 120.604 120.200 -0.405 0.000 2.072 206 E HA -0.131 4.216 4.350 -0.006 0.000 0.191 206 E C 2.180 178.598 176.600 -0.303 0.000 0.985 206 E CA 1.102 57.281 56.400 -0.368 0.000 0.801 206 E CB -0.303 29.121 29.700 -0.460 0.000 0.750 206 E HN 0.449 nan 8.360 nan 0.000 0.452 207 M N -0.880 118.495 119.600 -0.374 0.000 2.562 207 M HA 0.126 4.603 4.480 -0.006 0.000 0.257 207 M C 1.772 178.045 176.300 -0.046 0.000 1.099 207 M CA 0.923 56.148 55.300 -0.125 0.000 1.099 207 M CB -0.068 32.437 32.600 -0.158 0.000 1.427 207 M HN -0.169 nan 8.290 nan 0.000 0.489 208 R N 0.541 120.900 120.500 -0.235 0.000 2.152 208 R HA -0.069 4.268 4.340 -0.006 0.000 0.232 208 R C 1.042 177.425 176.300 0.137 0.000 1.117 208 R CA 1.730 57.701 56.100 -0.216 0.000 0.981 208 R CB -0.250 29.677 30.300 -0.622 0.000 0.870 208 R HN 0.651 nan 8.270 nan 0.000 0.451 209 W N 0.762 122.095 121.300 0.054 0.000 3.345 209 W HA 0.083 4.740 4.660 -0.005 0.000 0.282 209 W C 0.057 176.627 176.519 0.086 0.000 1.302 209 W CA -0.818 56.564 57.345 0.061 0.000 1.724 209 W CB 0.357 29.844 29.460 0.046 0.000 1.104 209 W HN -0.157 nan 8.180 nan 0.000 0.694 210 T N 1.587 116.345 114.554 0.341 0.000 2.871 210 T HA -0.008 4.339 4.350 -0.006 0.000 0.296 210 T C 1.172 176.007 174.700 0.224 0.000 0.998 210 T CA 0.376 62.638 62.100 0.270 0.000 1.162 210 T CB 1.046 70.072 68.868 0.262 0.000 0.947 210 T HN 0.195 nan 8.240 nan 0.000 0.536 211 R N 2.251 122.860 120.500 0.182 0.000 2.087 211 R HA 0.169 4.505 4.340 -0.006 0.000 0.216 211 R C 2.231 178.607 176.300 0.126 0.000 1.114 211 R CA 0.696 56.878 56.100 0.135 0.000 1.002 211 R CB -0.035 30.326 30.300 0.103 0.000 0.903 211 R HN 0.710 nan 8.270 nan 0.000 0.445 212 G N -0.044 108.835 108.800 0.131 0.000 2.446 212 G HA2 0.273 4.229 3.960 -0.006 0.000 0.200 212 G HA3 0.273 4.229 3.960 -0.006 0.000 0.200 212 G C -0.488 174.500 174.900 0.147 0.000 1.707 212 G CA -0.043 45.130 45.100 0.120 0.000 0.697 212 G HN 0.013 nan 8.290 nan 0.000 0.675 213 V N 1.513 121.518 119.914 0.151 0.000 2.623 213 V HA 0.586 4.703 4.120 -0.006 0.000 0.304 213 V C -0.514 175.690 176.094 0.183 0.000 1.054 213 V CA -0.691 61.715 62.300 0.176 0.000 0.882 213 V CB 1.668 33.560 31.823 0.115 0.000 1.002 213 V HN 0.715 nan 8.190 nan 0.000 0.424 214 S N 3.813 119.644 115.700 0.219 0.000 2.621 214 S HA 0.951 5.417 4.470 -0.006 0.000 0.302 214 S C -0.509 174.101 174.600 0.017 0.000 1.093 214 S CA -0.663 57.664 58.200 0.212 0.000 1.017 214 S CB 2.126 65.550 63.200 0.374 0.000 1.077 214 S HN 1.353 nan 8.310 nan 0.000 0.517 215 V N -1.801 118.125 119.914 0.020 0.000 3.078 215 V HA 1.014 5.130 4.120 -0.006 0.000 0.311 215 V C -1.519 174.592 176.094 0.029 0.000 1.138 215 V CA -1.098 61.070 62.300 -0.219 0.000 1.007 215 V CB 0.851 32.682 31.823 0.013 0.000 1.045 215 V HN 1.308 nan 8.190 nan 0.000 0.432 216 W N 0.669 122.054 121.300 0.141 0.000 3.059 216 W HA 0.882 5.539 4.660 -0.005 0.000 0.329 216 W C -3.201 173.364 176.519 0.078 0.000 1.246 216 W CA -1.819 55.561 57.345 0.059 0.000 1.190 216 W CB 0.434 29.881 29.460 -0.022 0.000 1.423 216 W HN 0.557 nan 8.180 nan 0.000 0.571 217 P HA 0.243 nan 4.420 nan 0.000 0.272 217 P C -0.867 176.554 177.300 0.201 0.000 1.223 217 P CA 0.137 63.368 63.100 0.219 0.000 0.784 217 P CB 1.859 33.602 31.700 0.073 0.000 0.923 218 V N 1.853 121.885 119.914 0.196 0.000 2.540 218 V HA 0.532 4.649 4.120 -0.006 0.000 0.302 218 V C 0.881 177.048 176.094 0.121 0.000 1.035 218 V CA -0.542 61.833 62.300 0.124 0.000 0.873 218 V CB 1.688 33.611 31.823 0.167 0.000 0.992 218 V HN 0.790 nan 8.190 nan 0.000 0.428 219 G N 3.052 111.835 108.800 -0.028 0.000 2.476 219 G HA2 0.534 4.490 3.960 -0.006 0.000 0.286 219 G HA3 0.534 4.490 3.960 -0.006 0.000 0.286 219 G C 0.116 175.159 174.900 0.238 0.000 1.177 219 G CA -0.759 44.407 45.100 0.110 0.000 0.870 219 G HN 1.048 nan 8.290 nan 0.000 0.528 220 L N -1.456 119.922 121.223 0.259 0.000 3.762 220 L HA -0.165 4.172 4.340 -0.006 0.000 0.460 220 L C -0.015 176.957 176.870 0.169 0.000 1.255 220 L CA -0.134 54.837 54.840 0.219 0.000 0.783 220 L CB -2.036 40.183 42.059 0.266 0.000 1.600 220 L HN 0.428 nan 8.230 nan 0.000 0.862 221 V N -1.061 118.901 119.914 0.080 0.000 3.114 221 V HA 0.836 4.953 4.120 -0.006 0.000 0.308 221 V C 1.156 177.201 176.094 -0.081 0.000 1.168 221 V CA 0.541 62.800 62.300 -0.070 0.000 1.015 221 V CB 2.016 33.742 31.823 -0.163 0.000 1.050 221 V HN 0.664 nan 8.190 nan 0.000 0.433 222 G N 2.980 111.700 108.800 -0.134 0.000 2.203 222 G HA2 0.017 3.974 3.960 -0.006 0.000 0.263 222 G HA3 0.017 3.974 3.960 -0.006 0.000 0.263 222 G C 1.487 176.337 174.900 -0.083 0.000 1.012 222 G CA 1.084 46.118 45.100 -0.110 0.000 0.749 222 G HN 2.651 nan 8.290 nan 0.000 0.512 223 G N -2.024 106.745 108.800 -0.050 0.000 2.155 223 G HA2 -0.191 3.765 3.960 -0.006 0.000 0.257 223 G HA3 -0.191 3.765 3.960 -0.006 0.000 0.257 223 G C 0.309 175.190 174.900 -0.030 0.000 0.983 223 G CA 0.908 45.990 45.100 -0.030 0.000 0.676 223 G HN 1.401 nan 8.290 nan 0.000 0.528 224 L N -1.823 119.379 121.223 -0.034 0.000 2.279 224 L HA 0.568 4.905 4.340 -0.006 0.000 0.262 224 L C 1.908 178.801 176.870 0.038 0.000 1.019 224 L CA -1.366 53.452 54.840 -0.036 0.000 0.823 224 L CB 1.004 42.981 42.059 -0.137 0.000 1.358 224 L HN -0.024 nan 8.230 nan 0.000 0.432 225 R N 0.693 121.228 120.500 0.059 0.000 2.091 225 R HA -0.059 4.278 4.340 -0.006 0.000 0.238 225 R C -0.496 175.979 176.300 0.291 0.000 1.136 225 R CA 1.607 57.810 56.100 0.173 0.000 0.959 225 R CB -0.055 30.372 30.300 0.212 0.000 0.856 225 R HN 0.516 nan 8.270 nan 0.000 0.437 226 F N -1.971 118.058 119.950 0.133 0.000 2.703 226 F HA 0.444 4.968 4.527 -0.006 0.000 0.308 226 F C -1.611 174.299 175.800 0.183 0.000 1.126 226 F CA -1.454 56.617 58.000 0.118 0.000 0.959 226 F CB 1.441 40.488 39.000 0.080 0.000 1.297 226 F HN -0.292 nan 8.300 nan 0.000 0.441 227 E N 1.641 122.016 120.200 0.291 0.000 2.210 227 E HA 0.727 5.074 4.350 -0.006 0.000 0.266 227 E C -0.815 176.012 176.600 0.378 0.000 0.883 227 E CA -0.948 55.559 56.400 0.179 0.000 0.761 227 E CB 1.937 31.666 29.700 0.049 0.000 1.156 227 E HN 1.201 nan 8.360 nan 0.000 0.412 228 G N 3.528 112.577 108.800 0.416 0.000 2.601 228 G HA2 0.386 4.342 3.960 -0.006 0.000 0.291 228 G HA3 0.386 4.342 3.960 -0.006 0.000 0.291 228 G C -3.088 172.012 174.900 0.333 0.000 1.456 228 G CA -1.141 44.197 45.100 0.396 0.000 0.804 228 G HN 0.336 nan 8.290 nan 0.000 0.499 229 P HA 0.185 nan 4.420 nan 0.000 0.269 229 P C -0.692 176.581 177.300 -0.045 0.000 1.209 229 P CA -0.107 62.968 63.100 -0.041 0.000 0.776 229 P CB 0.607 32.254 31.700 -0.088 0.000 0.876 230 Q N 1.410 121.108 119.800 -0.169 0.000 2.274 230 Q HA 0.363 4.699 4.340 -0.006 0.000 0.256 230 Q C -0.562 175.368 176.000 -0.116 0.000 0.927 230 Q CA -0.438 55.314 55.803 -0.084 0.000 0.939 230 Q CB 1.313 30.004 28.738 -0.079 0.000 1.201 230 Q HN 0.199 nan 8.270 nan 0.000 0.426 231 V N 1.614 121.494 119.914 -0.057 0.000 2.555 231 V HA 0.706 4.822 4.120 -0.006 0.000 0.302 231 V C -0.058 176.015 176.094 -0.034 0.000 1.038 231 V CA -0.628 61.642 62.300 -0.050 0.000 0.887 231 V CB 1.545 33.355 31.823 -0.023 0.000 0.991 231 V HN 0.818 nan 8.190 nan 0.000 0.434 232 Q N 1.274 121.053 119.800 -0.035 0.000 2.275 232 Q HA 0.496 4.833 4.340 -0.006 0.000 0.266 232 Q C -0.150 175.839 176.000 -0.018 0.000 1.002 232 Q CA -0.471 55.318 55.803 -0.024 0.000 0.761 232 Q CB 1.026 29.747 28.738 -0.028 0.000 1.255 232 Q HN 0.893 nan 8.270 nan 0.000 0.446 233 D N 1.455 121.849 120.400 -0.010 0.000 2.837 233 D HA -0.217 4.420 4.640 -0.006 0.000 0.230 233 D C 1.021 177.320 176.300 -0.002 0.000 1.152 233 D CA 2.474 56.471 54.000 -0.005 0.000 0.736 233 D CB -1.360 39.436 40.800 -0.006 0.000 1.084 233 D HN 2.201 nan 8.370 nan 0.000 0.429 234 G N -0.265 108.535 108.800 -0.001 0.000 2.143 234 G HA2 -0.354 3.603 3.960 -0.006 0.000 0.249 234 G HA3 -0.354 3.603 3.960 -0.006 0.000 0.249 234 G C 0.226 175.128 174.900 0.004 0.000 0.981 234 G CA 0.529 45.633 45.100 0.008 0.000 0.665 234 G HN 0.516 nan 8.290 nan 0.000 0.528 235 R N -0.663 119.829 120.500 -0.013 0.000 2.670 235 R HA 0.546 4.883 4.340 -0.006 0.000 0.289 235 R C -0.165 176.098 176.300 -0.060 0.000 0.965 235 R CA -0.932 55.153 56.100 -0.025 0.000 0.899 235 R CB 2.398 32.684 30.300 -0.023 0.000 1.173 235 R HN 0.056 nan 8.270 nan 0.000 0.456 236 V N 3.902 123.764 119.914 -0.088 0.000 2.421 236 V HA -0.013 4.104 4.120 -0.006 0.000 0.271 236 V C 1.220 177.194 176.094 -0.201 0.000 1.031 236 V CA 0.219 62.406 62.300 -0.189 0.000 1.032 236 V CB 0.983 32.656 31.823 -0.249 0.000 1.009 236 V HN 0.741 nan 8.190 nan 0.000 0.477 237 V N 2.185 121.978 119.914 -0.202 0.000 3.578 237 V HA 0.789 4.906 4.120 -0.006 0.000 0.290 237 V C 0.699 176.686 176.094 -0.177 0.000 1.376 237 V CA 0.763 62.973 62.300 -0.149 0.000 1.083 237 V CB -0.065 31.705 31.823 -0.089 0.000 0.911 237 V HN 0.949 nan 8.190 nan 0.000 0.433 238 G N -0.335 108.268 108.800 -0.329 0.000 2.340 238 G HA2 0.541 4.498 3.960 -0.006 0.000 0.299 238 G HA3 0.541 4.498 3.960 -0.006 0.000 0.299 238 G C -2.037 172.538 174.900 -0.542 0.000 1.291 238 G CA -0.692 44.241 45.100 -0.278 0.000 0.841 238 G HN 0.093 nan 8.290 nan 0.000 0.500 239 F N -0.231 119.720 119.950 0.002 0.000 2.561 239 F HA 0.478 5.001 4.527 -0.006 0.000 0.313 239 F C -0.147 175.682 175.800 0.049 0.000 1.126 239 F CA -0.769 57.246 58.000 0.024 0.000 0.918 239 F CB 2.468 41.458 39.000 -0.017 0.000 1.199 239 F HN 0.608 nan 8.300 nan 0.000 0.444 240 H N 1.697 120.853 119.070 0.144 0.000 2.911 240 H HA 0.500 5.053 4.556 -0.006 0.000 0.273 240 H C -0.555 174.785 175.328 0.021 0.000 1.157 240 H CA 0.412 56.482 56.048 0.036 0.000 1.402 240 H CB 0.421 30.169 29.762 -0.023 0.000 1.463 240 H HN 0.651 nan 8.280 nan 0.000 0.475 241 T N 2.495 116.894 114.554 -0.258 0.000 2.821 241 T HA 0.588 4.934 4.350 -0.006 0.000 0.306 241 T C 0.071 174.629 174.700 -0.235 0.000 1.313 241 T CA 0.036 61.983 62.100 -0.255 0.000 1.012 241 T CB 0.958 69.760 68.868 -0.111 0.000 1.298 241 T HN 0.564 nan 8.240 nan 0.000 0.502 242 A N 0.518 123.217 122.820 -0.201 0.000 2.259 242 A HA 0.545 4.861 4.320 -0.006 0.000 0.213 242 A C 0.739 178.263 177.584 -0.100 0.000 1.209 242 A CA 0.371 52.322 52.037 -0.144 0.000 0.910 242 A CB -0.209 18.706 19.000 -0.141 0.000 0.946 242 A HN 1.168 nan 8.150 nan 0.000 0.497 243 W N 2.616 123.852 121.300 -0.105 0.000 2.331 243 W HA 0.592 5.249 4.660 -0.006 0.000 0.306 243 W C 0.341 176.806 176.519 -0.091 0.000 1.162 243 W CA -0.513 56.779 57.345 -0.088 0.000 1.232 243 W CB -0.861 28.542 29.460 -0.094 0.000 1.235 243 W HN 0.746 nan 8.180 nan 0.000 0.479 248 P HA -0.031 nan 4.420 nan 0.000 0.222 248 P C -0.111 176.821 177.300 -0.614 0.000 1.153 248 P CA 1.055 63.999 63.100 -0.260 0.000 0.798 248 P CB 0.317 31.946 31.700 -0.119 0.000 0.796 249 F N 1.955 121.694 119.950 -0.352 0.000 2.550 249 F HA 0.328 4.851 4.527 -0.006 0.000 0.348 249 F C -2.086 173.402 175.800 -0.519 0.000 1.219 249 F CA -2.540 55.161 58.000 -0.498 0.000 1.203 249 F CB 1.309 40.109 39.000 -0.334 0.000 1.436 249 F HN -0.138 nan 8.300 nan 0.000 0.541 250 P HA 0.068 nan 4.420 nan 0.000 0.225 250 P C -0.512 176.629 177.300 -0.266 0.000 1.768 250 P CA 0.330 63.186 63.100 -0.407 0.000 0.943 250 P CB 0.150 31.601 31.700 -0.416 0.000 1.936 251 V N -1.876 117.955 119.914 -0.138 0.000 2.823 251 V HA 0.561 4.678 4.120 -0.006 0.000 0.312 251 V C -0.365 175.783 176.094 0.090 0.000 1.072 251 V CA -1.351 60.963 62.300 0.023 0.000 0.937 251 V CB 2.079 33.968 31.823 0.109 0.000 1.013 251 V HN -0.033 nan 8.190 nan 0.000 0.430 252 D N 2.577 123.043 120.400 0.110 0.000 2.344 252 D HA 0.235 4.872 4.640 -0.006 0.000 0.244 252 D C 1.049 177.493 176.300 0.240 0.000 1.134 252 D CA -0.235 53.841 54.000 0.127 0.000 0.930 252 D CB 1.542 42.395 40.800 0.087 0.000 1.175 252 D HN 0.724 nan 8.370 nan 0.000 0.437 253 M N 3.290 123.023 119.600 0.222 0.000 2.108 253 M HA -0.195 4.281 4.480 -0.006 0.000 0.257 253 M C 1.574 177.895 176.300 0.035 0.000 1.071 253 M CA 2.277 57.689 55.300 0.187 0.000 1.093 253 M CB -0.590 32.070 32.600 0.099 0.000 1.345 253 M HN 0.518 nan 8.290 nan 0.000 0.403 254 A N -1.203 121.720 122.820 0.172 0.000 2.209 254 A HA 0.264 4.581 4.320 -0.006 0.000 0.212 254 A C 1.924 179.779 177.584 0.452 0.000 1.158 254 A CA 0.996 53.227 52.037 0.323 0.000 0.742 254 A CB -1.265 17.953 19.000 0.364 0.000 0.790 254 A HN 0.624 nan 8.150 nan 0.000 0.472 255 G N -0.651 108.255 108.800 0.176 0.000 3.371 255 G HA2 0.431 4.388 3.960 -0.006 0.000 0.248 255 G HA3 0.431 4.388 3.960 -0.006 0.000 0.248 255 G C 0.018 174.487 174.900 -0.720 0.000 1.161 255 G CA 0.295 45.283 45.100 -0.186 0.000 0.796 255 G HN 0.654 nan 8.290 nan 0.000 0.539 256 F N -2.345 117.303 119.950 -0.504 0.000 2.713 256 F HA 0.834 5.358 4.527 -0.005 0.000 0.311 256 F C -0.843 174.972 175.800 0.025 0.000 1.141 256 F CA -1.922 55.711 58.000 -0.611 0.000 0.939 256 F CB 1.119 40.003 39.000 -0.193 0.000 1.325 256 F HN 0.136 nan 8.300 nan 0.000 0.453 257 A N 1.097 124.105 122.820 0.312 0.000 2.539 257 A HA 0.858 5.174 4.320 -0.006 0.000 0.296 257 A C -2.046 175.817 177.584 0.465 0.000 1.073 257 A CA -0.889 51.420 52.037 0.454 0.000 0.700 257 A CB 1.836 21.139 19.000 0.505 0.000 1.296 257 A HN 1.115 nan 8.150 nan 0.000 0.405 258 V N 0.915 121.059 119.914 0.384 0.000 2.588 258 V HA 0.676 4.793 4.120 -0.006 0.000 0.304 258 V C 0.664 176.892 176.094 0.224 0.000 1.042 258 V CA -0.461 62.024 62.300 0.308 0.000 0.877 258 V CB 1.444 33.468 31.823 0.335 0.000 0.996 258 V HN 1.448 nan 8.190 nan 0.000 0.425 259 A N 3.232 126.167 122.820 0.191 0.000 2.511 259 A HA 0.364 4.681 4.320 -0.006 0.000 0.242 259 A C 1.041 178.704 177.584 0.130 0.000 1.069 259 A CA -0.099 52.036 52.037 0.164 0.000 0.763 259 A CB 0.136 19.223 19.000 0.144 0.000 1.001 259 A HN 0.981 nan 8.150 nan 0.000 0.498 260 L N 4.303 125.599 121.223 0.122 0.000 2.012 260 L HA -0.053 4.284 4.340 -0.006 0.000 0.210 260 L C -0.799 176.095 176.870 0.040 0.000 1.073 260 L CA 2.491 57.370 54.840 0.065 0.000 0.748 260 L CB -1.341 40.745 42.059 0.045 0.000 0.891 260 L HN 0.524 nan 8.230 nan 0.000 0.431 261 P HA -0.174 nan 4.420 nan 0.000 0.216 261 P C 1.918 179.238 177.300 0.033 0.000 1.150 261 P CA 1.115 64.236 63.100 0.035 0.000 0.837 261 P CB -0.120 31.608 31.700 0.047 0.000 0.786 262 L N -1.230 120.024 121.223 0.051 0.000 2.141 262 L HA -0.094 4.243 4.340 -0.006 0.000 0.209 262 L C 2.048 178.940 176.870 0.036 0.000 1.094 262 L CA 1.705 56.573 54.840 0.048 0.000 0.763 262 L CB -1.240 40.859 42.059 0.067 0.000 0.908 262 L HN -0.098 nan 8.230 nan 0.000 0.437 263 L N -1.526 119.721 121.223 0.041 0.000 2.109 263 L HA -0.149 4.188 4.340 -0.006 0.000 0.207 263 L C 2.351 179.220 176.870 -0.001 0.000 1.086 263 L CA 0.821 55.679 54.840 0.029 0.000 0.760 263 L CB -0.307 41.785 42.059 0.056 0.000 0.910 263 L HN 0.279 nan 8.230 nan 0.000 0.437 264 L N -0.666 120.552 121.223 -0.009 0.000 2.109 264 L HA -0.196 4.141 4.340 -0.006 0.000 0.207 264 L C 2.077 178.934 176.870 -0.021 0.000 1.086 264 L CA 1.155 55.979 54.840 -0.027 0.000 0.760 264 L CB -0.530 41.508 42.059 -0.035 0.000 0.910 264 L HN 0.252 nan 8.230 nan 0.000 0.437 265 D N 0.214 120.609 120.400 -0.008 0.000 2.219 265 D HA -0.127 4.510 4.640 -0.006 0.000 0.205 265 D C 0.754 177.048 176.300 -0.010 0.000 0.970 265 D CA 0.954 54.951 54.000 -0.005 0.000 0.851 265 D CB 0.301 41.106 40.800 0.007 0.000 0.943 265 D HN -0.075 nan 8.370 nan 0.000 0.488 266 K N 1.064 121.455 120.400 -0.015 0.000 2.385 266 K HA 0.173 4.490 4.320 -0.006 0.000 0.229 266 K C -1.936 174.628 176.600 -0.061 0.000 1.089 266 K CA -1.629 54.640 56.287 -0.030 0.000 1.060 266 K CB 1.330 33.819 32.500 -0.019 0.000 1.698 266 K HN 0.212 nan 8.250 nan 0.000 0.469 267 P HA -0.218 nan 4.420 nan 0.000 0.219 267 P C 0.966 178.205 177.300 -0.102 0.000 1.146 267 P CA 1.474 64.534 63.100 -0.066 0.000 0.808 267 P CB 0.133 31.802 31.700 -0.051 0.000 0.779 268 N N 0.206 118.816 118.700 -0.150 0.000 2.395 268 N HA 0.174 4.910 4.740 -0.006 0.000 0.175 268 N C 1.314 176.574 175.510 -0.417 0.000 1.029 268 N CA 0.535 53.441 53.050 -0.239 0.000 0.897 268 N CB -0.699 37.645 38.487 -0.238 0.000 0.991 268 N HN 0.298 nan 8.380 nan 0.000 0.441 269 A N 0.948 123.525 122.820 -0.405 0.000 2.540 269 A HA 0.426 4.743 4.320 -0.006 0.000 0.264 269 A C 0.398 177.820 177.584 -0.270 0.000 1.080 269 A CA 0.616 52.407 52.037 -0.410 0.000 0.776 269 A CB -0.671 18.235 19.000 -0.157 0.000 1.011 269 A HN 0.860 nan 8.150 nan 0.000 0.514 270 Q N 1.597 121.230 119.800 -0.278 0.000 2.738 270 Q HA 0.672 5.009 4.340 -0.006 0.000 0.301 270 Q C -1.371 174.492 176.000 -0.228 0.000 0.901 270 Q CA -0.955 54.714 55.803 -0.223 0.000 0.756 270 Q CB 0.657 29.348 28.738 -0.078 0.000 1.463 270 Q HN 0.369 nan 8.270 nan 0.000 0.432 271 F N 1.113 121.032 119.950 -0.052 0.000 2.389 271 F HA 0.255 4.779 4.527 -0.006 0.000 0.337 271 F C 0.583 176.372 175.800 -0.018 0.000 1.112 271 F CA -0.028 57.940 58.000 -0.053 0.000 1.192 271 F CB 0.788 39.726 39.000 -0.104 0.000 1.185 271 F HN 0.478 nan 8.300 nan 0.000 0.552 272 D N 1.100 121.613 120.400 0.188 0.000 2.313 272 D HA 0.058 4.694 4.640 -0.006 0.000 0.239 272 D C 0.929 177.283 176.300 0.091 0.000 1.142 272 D CA 0.017 54.083 54.000 0.110 0.000 0.847 272 D CB 1.321 42.170 40.800 0.082 0.000 1.082 272 D HN 0.571 nan 8.370 nan 0.000 0.480 273 S N 1.544 117.282 115.700 0.063 0.000 2.507 273 S HA -0.156 4.310 4.470 -0.006 0.000 0.235 273 S C 1.556 176.168 174.600 0.020 0.000 0.988 273 S CA 1.290 59.510 58.200 0.033 0.000 0.944 273 S CB -0.313 62.900 63.200 0.021 0.000 0.762 273 S HN 0.536 nan 8.310 nan 0.000 0.526 274 T N -1.317 113.251 114.554 0.023 0.000 3.086 274 T HA 0.573 4.920 4.350 -0.006 0.000 0.250 274 T C 0.585 175.291 174.700 0.010 0.000 1.074 274 T CA 0.121 62.228 62.100 0.011 0.000 0.988 274 T CB -0.143 68.727 68.868 0.004 0.000 0.988 274 T HN 0.516 nan 8.240 nan 0.000 0.530 275 A N 3.883 126.720 122.820 0.029 0.000 2.440 275 A HA 0.584 4.900 4.320 -0.006 0.000 0.251 275 A C -1.680 175.936 177.584 0.053 0.000 1.089 275 A CA -1.452 50.608 52.037 0.039 0.000 0.779 275 A CB 0.087 19.135 19.000 0.080 0.000 1.022 275 A HN 0.375 nan 8.150 nan 0.000 0.492 279 H N 0.138 119.208 119.070 -0.001 0.000 2.652 279 H HA 0.257 4.810 4.556 -0.006 0.000 0.274 279 H C 2.244 177.588 175.328 0.027 0.000 1.021 279 H CA -0.046 56.004 56.048 0.004 0.000 1.187 279 H CB 1.128 30.888 29.762 -0.003 0.000 1.505 279 H HN 0.241 nan 8.280 nan 0.000 0.530 280 L N 1.838 123.134 121.223 0.121 0.000 1.989 280 L HA -0.184 4.152 4.340 -0.006 0.000 0.211 280 L C 1.917 178.927 176.870 0.233 0.000 1.071 280 L CA 1.856 56.787 54.840 0.153 0.000 0.749 280 L CB -0.235 41.865 42.059 0.069 0.000 0.890 280 L HN 0.027 nan 8.230 nan 0.000 0.431 281 E N -0.703 119.601 120.200 0.174 0.000 2.058 281 E HA -0.178 4.169 4.350 -0.006 0.000 0.194 281 E C 2.261 178.789 176.600 -0.120 0.000 0.997 281 E CA 1.616 58.111 56.400 0.158 0.000 0.801 281 E CB -0.450 29.338 29.700 0.147 0.000 0.746 281 E HN 0.447 nan 8.360 nan 0.000 0.450 282 S N 0.351 115.998 115.700 -0.088 0.000 2.368 282 S HA -0.191 4.276 4.470 -0.006 0.000 0.225 282 S C 2.050 176.538 174.600 -0.188 0.000 1.030 282 S CA 1.234 59.348 58.200 -0.143 0.000 0.999 282 S CB -0.505 62.746 63.200 0.085 0.000 0.844 282 S HN 0.467 nan 8.310 nan 0.000 0.459 283 S N 1.439 117.101 115.700 -0.062 0.000 2.440 283 S HA -0.098 4.368 4.470 -0.006 0.000 0.238 283 S C 1.697 176.221 174.600 -0.127 0.000 1.010 283 S CA 1.145 59.308 58.200 -0.060 0.000 0.972 283 S CB -0.367 62.866 63.200 0.054 0.000 0.774 283 S HN 0.398 nan 8.310 nan 0.000 0.501 284 L N 0.660 121.714 121.223 -0.281 0.000 2.185 284 L HA 0.418 4.755 4.340 -0.006 0.000 0.198 284 L C 2.217 178.854 176.870 -0.389 0.000 1.079 284 L CA 1.038 55.623 54.840 -0.426 0.000 0.780 284 L CB -0.645 40.826 42.059 -0.979 0.000 0.955 284 L HN 0.270 nan 8.230 nan 0.000 0.462 285 L N 0.276 121.117 121.223 -0.636 0.000 2.079 285 L HA -0.208 4.129 4.340 -0.006 0.000 0.210 285 L C 2.742 179.175 176.870 -0.729 0.000 1.081 285 L CA 1.513 55.823 54.840 -0.884 0.000 0.752 285 L CB -0.975 40.080 42.059 -1.673 0.000 0.896 285 L HN 0.584 nan 8.230 nan 0.000 0.433 286 S N -1.393 113.961 115.700 -0.577 0.000 2.400 286 S HA -0.240 4.226 4.470 -0.006 0.000 0.232 286 S C 1.837 176.313 174.600 -0.206 0.000 1.025 286 S CA 1.091 59.147 58.200 -0.239 0.000 0.993 286 S CB -0.634 62.437 63.200 -0.216 0.000 0.808 286 S HN 0.485 nan 8.310 nan 0.000 0.478 287 H N 0.939 119.918 119.070 -0.152 0.000 2.546 287 H HA 0.273 4.825 4.556 -0.006 0.000 0.277 287 H C 1.719 176.995 175.328 -0.086 0.000 1.004 287 H CA 1.172 57.158 56.048 -0.103 0.000 1.231 287 H CB 0.044 29.733 29.762 -0.122 0.000 1.382 287 H HN 0.463 nan 8.280 nan 0.000 0.580 288 L N -0.512 120.703 121.223 -0.014 0.000 2.515 288 L HA 0.145 4.482 4.340 -0.006 0.000 0.202 288 L C 0.674 177.556 176.870 0.021 0.000 1.056 288 L CA 0.109 54.944 54.840 -0.008 0.000 0.847 288 L CB 0.538 42.570 42.059 -0.045 0.000 1.131 288 L HN -0.025 nan 8.230 nan 0.000 0.484 289 V N -5.169 114.765 119.914 0.034 0.000 3.226 289 V HA 0.523 4.640 4.120 -0.006 0.000 0.304 289 V C -1.808 174.439 176.094 0.254 0.000 1.336 289 V CA -1.117 61.256 62.300 0.121 0.000 1.066 289 V CB 2.173 34.073 31.823 0.129 0.000 1.087 289 V HN -0.102 nan 8.190 nan 0.000 0.451 290 D N 2.414 122.929 120.400 0.191 0.000 2.210 290 D HA 0.409 5.045 4.640 -0.006 0.000 0.249 290 D C -1.715 174.646 176.300 0.101 0.000 1.062 290 D CA -1.413 52.673 54.000 0.144 0.000 0.891 290 D CB 2.217 43.051 40.800 0.058 0.000 1.186 290 D HN 0.501 nan 8.370 nan 0.000 0.432 291 P HA -0.220 nan 4.420 nan 0.000 0.218 291 P C 0.805 178.097 177.300 -0.013 0.000 1.146 291 P CA 1.471 64.431 63.100 -0.233 0.000 0.813 291 P CB 0.264 31.662 31.700 -0.502 0.000 0.778 292 K N -1.070 119.316 120.400 -0.023 0.000 2.486 292 K HA 0.006 4.322 4.320 -0.006 0.000 0.194 292 K C 0.963 177.569 176.600 0.011 0.000 1.033 292 K CA 1.010 57.286 56.287 -0.019 0.000 1.004 292 K CB -0.584 31.902 32.500 -0.023 0.000 0.798 292 K HN -0.015 nan 8.250 nan 0.000 0.495 293 D N 0.505 120.933 120.400 0.047 0.000 2.369 293 D HA 0.133 4.769 4.640 -0.006 0.000 0.211 293 D C -0.155 176.198 176.300 0.087 0.000 1.077 293 D CA -0.111 53.926 54.000 0.062 0.000 0.842 293 D CB 0.146 40.989 40.800 0.070 0.000 0.947 293 D HN 0.169 nan 8.370 nan 0.000 0.509 294 L N 1.279 122.563 121.223 0.102 0.000 2.485 294 L HA 0.069 4.406 4.340 -0.006 0.000 0.275 294 L C 0.622 177.550 176.870 0.098 0.000 1.207 294 L CA 0.339 55.255 54.840 0.126 0.000 0.855 294 L CB 0.489 42.644 42.059 0.159 0.000 1.114 294 L HN -0.226 nan 8.230 nan 0.000 0.485 295 E N 5.082 125.355 120.200 0.122 0.000 2.046 295 E HA 0.201 4.547 4.350 -0.006 0.000 0.279 295 E C -2.238 174.452 176.600 0.148 0.000 0.989 295 E CA -1.823 54.654 56.400 0.128 0.000 0.798 295 E CB 0.627 30.420 29.700 0.155 0.000 1.086 295 E HN 0.306 nan 8.360 nan 0.000 0.399 296 P HA 0.070 nan 4.420 nan 0.000 0.276 296 P C -0.509 176.892 177.300 0.168 0.000 1.235 296 P CA -0.159 63.018 63.100 0.129 0.000 0.772 296 P CB 1.178 32.919 31.700 0.067 0.000 0.871 297 R N 2.402 123.046 120.500 0.240 0.000 3.228 297 R HA 0.650 4.987 4.340 -0.006 0.000 0.229 297 R C 0.194 176.574 176.300 0.134 0.000 1.583 297 R CA -0.800 55.422 56.100 0.203 0.000 1.035 297 R CB -0.698 29.768 30.300 0.277 0.000 1.696 297 R HN 0.493 nan 8.270 nan 0.000 0.523 298 A N 0.170 123.009 122.820 0.031 0.000 2.739 298 A HA -0.043 4.274 4.320 -0.006 0.000 0.296 298 A C 0.598 178.172 177.584 -0.018 0.000 1.488 298 A CA 1.470 53.486 52.037 -0.035 0.000 0.746 298 A CB -2.082 16.908 19.000 -0.017 0.000 1.047 298 A HN 1.826 nan 8.150 nan 0.000 0.477 299 A N -0.388 122.430 122.820 -0.004 0.000 2.578 299 A HA -0.022 4.294 4.320 -0.006 0.000 0.298 299 A C 0.937 178.526 177.584 0.007 0.000 1.472 299 A CA 1.267 53.304 52.037 -0.000 0.000 0.734 299 A CB -2.047 16.941 19.000 -0.020 0.000 1.091 299 A HN 2.277 nan 8.150 nan 0.000 0.426 300 N N -2.437 116.281 118.700 0.030 0.000 2.727 300 N HA -0.236 4.501 4.740 -0.006 0.000 0.249 300 N C 0.516 176.042 175.510 0.025 0.000 1.048 300 N CA 1.450 54.519 53.050 0.031 0.000 0.714 300 N CB -2.176 36.321 38.487 0.016 0.000 0.959 300 N HN 1.817 nan 8.380 nan 0.000 0.544 301 C N -1.967 117.357 119.300 0.041 0.000 4.350 301 C HA -0.159 4.297 4.460 -0.006 0.000 0.302 301 C C 1.671 176.641 174.990 -0.034 0.000 1.390 301 C CA 1.178 60.218 59.018 0.037 0.000 2.016 301 C CB -2.847 24.934 27.740 0.068 0.000 1.271 301 C HN 0.759 nan 8.230 nan 0.000 0.760 302 T N -3.791 110.724 114.554 -0.064 0.000 3.044 302 T HA 0.309 4.656 4.350 -0.006 0.000 0.260 302 T C 0.272 174.871 174.700 -0.168 0.000 1.019 302 T CA 0.007 62.042 62.100 -0.108 0.000 0.921 302 T CB 0.429 69.261 68.868 -0.061 0.000 1.053 302 T HN 0.698 nan 8.240 nan 0.000 0.533 303 R N 0.470 120.868 120.500 -0.170 0.000 2.628 303 R HA 0.653 4.989 4.340 -0.006 0.000 0.288 303 R C -1.633 174.514 176.300 -0.255 0.000 0.980 303 R CA -0.792 55.192 56.100 -0.194 0.000 0.891 303 R CB 2.714 32.936 30.300 -0.131 0.000 1.188 303 R HN 0.032 nan 8.270 nan 0.000 0.450 304 V N 5.152 124.873 119.914 -0.322 0.000 2.364 304 V HA 0.195 4.312 4.120 -0.006 0.000 0.272 304 V C 0.653 176.377 176.094 -0.618 0.000 1.036 304 V CA -0.073 61.953 62.300 -0.458 0.000 0.880 304 V CB 1.090 32.620 31.823 -0.489 0.000 0.991 304 V HN 0.695 nan 8.190 nan 0.000 0.460 305 L N 5.433 126.275 121.223 -0.636 0.000 2.858 305 L HA 0.466 4.803 4.340 -0.006 0.000 0.251 305 L C -0.001 176.448 176.870 -0.702 0.000 1.149 305 L CA 0.286 54.761 54.840 -0.609 0.000 0.955 305 L CB 1.145 42.952 42.059 -0.419 0.000 1.289 305 L HN 0.489 nan 8.230 nan 0.000 0.542 306 V N -0.537 118.833 119.914 -0.908 0.000 2.932 306 V HA 0.512 4.629 4.120 -0.006 0.000 0.307 306 V C -1.849 173.937 176.094 -0.512 0.000 1.147 306 V CA -0.304 61.734 62.300 -0.437 0.000 0.951 306 V CB 2.694 34.484 31.823 -0.054 0.000 1.031 306 V HN 0.147 nan 8.190 nan 0.000 0.426 307 W N 4.564 125.828 121.300 -0.060 0.000 2.819 307 W HA 0.419 5.077 4.660 -0.004 0.000 0.337 307 W C -0.135 176.380 176.519 -0.006 0.000 1.077 307 W CA -0.726 56.624 57.345 0.008 0.000 1.226 307 W CB 1.634 31.092 29.460 -0.003 0.000 1.419 307 W HN 0.703 nan 8.180 nan 0.000 0.502 308 H N 2.859 122.038 119.070 0.181 0.000 2.768 308 H HA 0.075 4.627 4.556 -0.005 0.000 0.228 308 H C 0.312 175.703 175.328 0.105 0.000 1.812 308 H CA 0.387 56.499 56.048 0.106 0.000 1.273 308 H CB -0.067 29.752 29.762 0.095 0.000 1.631 308 H HN 0.243 nan 8.280 nan 0.000 0.526 309 T N 0.171 114.752 114.554 0.045 0.000 2.926 309 T HA 0.324 4.670 4.350 -0.006 0.000 0.307 309 T C 0.465 175.128 174.700 -0.062 0.000 1.059 309 T CA -0.567 61.544 62.100 0.018 0.000 1.122 309 T CB 1.584 70.451 68.868 -0.002 0.000 0.972 309 T HN 0.467 nan 8.240 nan 0.000 0.545 310 R N 0.714 121.208 120.500 -0.010 0.000 2.750 310 R HA 0.552 4.888 4.340 -0.006 0.000 0.281 310 R C -0.640 175.663 176.300 0.006 0.000 0.972 310 R CA -0.847 55.248 56.100 -0.009 0.000 0.912 310 R CB 2.247 32.565 30.300 0.030 0.000 1.187 310 R HN 0.660 nan 8.270 nan 0.000 0.464 311 T N 1.785 116.344 114.554 0.009 0.000 2.795 311 T HA 0.176 4.522 4.350 -0.006 0.000 0.282 311 T C -0.222 174.487 174.700 0.015 0.000 0.980 311 T CA -0.677 61.428 62.100 0.007 0.000 1.012 311 T CB 1.209 70.078 68.868 0.001 0.000 0.936 311 T HN 0.373 nan 8.240 nan 0.000 0.457 312 E N 1.922 122.128 120.200 0.011 0.000 2.415 312 E HA 0.052 4.399 4.350 -0.006 0.000 0.262 312 E C 0.156 176.763 176.600 0.011 0.000 1.038 312 E CA -0.061 56.346 56.400 0.013 0.000 0.921 312 E CB 0.758 30.464 29.700 0.009 0.000 0.950 312 E HN 0.372 nan 8.360 nan 0.000 0.438 313 K N 3.855 124.264 120.400 0.016 0.000 2.312 313 K HA 0.184 4.501 4.320 -0.006 0.000 0.287 313 K C -2.361 174.243 176.600 0.007 0.000 1.062 313 K CA -1.621 54.674 56.287 0.014 0.000 0.934 313 K CB 0.470 32.984 32.500 0.023 0.000 1.027 313 K HN 0.118 nan 8.250 nan 0.000 0.478 314 P HA 0.029 nan 4.420 nan 0.000 0.268 314 P C -1.055 176.246 177.300 0.001 0.000 1.204 314 P CA -0.199 62.900 63.100 -0.002 0.000 0.768 314 P CB 0.481 32.177 31.700 -0.007 0.000 0.842 315 K N 3.118 123.518 120.400 0.001 0.000 2.298 315 K HA 0.251 4.568 4.320 -0.006 0.000 0.280 315 K C 0.457 177.057 176.600 0.000 0.000 1.032 315 K CA 0.124 56.412 56.287 0.002 0.000 0.958 315 K CB 0.636 33.137 32.500 0.002 0.000 0.978 315 K HN 0.447 nan 8.250 nan 0.000 0.472 316 M N 2.638 122.239 119.600 0.001 0.000 2.705 316 M HA 0.048 4.525 4.480 -0.006 0.000 0.387 316 M C 1.443 177.743 176.300 0.001 0.000 1.204 316 M CA -0.134 55.166 55.300 -0.000 0.000 0.905 316 M CB -0.091 32.510 32.600 0.000 0.000 1.394 316 M HN 0.623 nan 8.290 nan 0.000 0.515 317 K N 0.534 120.935 120.400 0.001 0.000 2.032 317 K HA -0.163 4.153 4.320 -0.006 0.000 0.209 317 K C 1.753 178.353 176.600 0.000 0.000 1.048 317 K CA 1.735 58.023 56.287 0.001 0.000 0.927 317 K CB -0.713 31.788 32.500 0.002 0.000 0.712 317 K HN 0.345 nan 8.250 nan 0.000 0.441 318 Q N -0.153 119.646 119.800 -0.001 0.000 2.124 318 Q HA -0.096 4.241 4.340 -0.006 0.000 0.202 318 Q C 2.187 178.186 176.000 -0.002 0.000 0.977 318 Q CA 1.771 57.573 55.803 -0.001 0.000 0.850 318 Q CB -0.142 28.595 28.738 -0.002 0.000 0.901 318 Q HN 0.783 nan 8.270 nan 0.000 0.429 319 E N 0.954 121.153 120.200 -0.002 0.000 2.051 319 E HA -0.197 4.150 4.350 -0.006 0.000 0.192 319 E C 1.510 178.109 176.600 -0.001 0.000 0.991 319 E CA 1.566 57.964 56.400 -0.002 0.000 0.799 319 E CB -0.012 29.686 29.700 -0.003 0.000 0.748 319 E HN 0.449 nan 8.360 nan 0.000 0.449 320 E N -0.061 120.139 120.200 -0.000 0.000 2.085 320 E HA -0.252 4.094 4.350 -0.006 0.000 0.194 320 E C 2.299 178.899 176.600 0.000 0.000 0.994 320 E CA 1.336 57.737 56.400 0.000 0.000 0.801 320 E CB -0.139 29.562 29.700 0.001 0.000 0.743 320 E HN 0.381 nan 8.360 nan 0.000 0.453 321 Q N 0.416 120.216 119.800 -0.000 0.000 2.020 321 Q HA -0.126 4.210 4.340 -0.006 0.000 0.202 321 Q C 2.330 178.329 176.000 -0.001 0.000 0.982 321 Q CA 1.114 56.917 55.803 -0.000 0.000 0.838 321 Q CB -0.070 28.668 28.738 -0.000 0.000 0.899 321 Q HN 0.301 nan 8.270 nan 0.000 0.423 322 L N 0.575 121.797 121.223 -0.001 0.000 2.191 322 L HA -0.211 4.125 4.340 -0.006 0.000 0.212 322 L C 2.483 179.352 176.870 -0.001 0.000 1.103 322 L CA 0.741 55.580 54.840 -0.001 0.000 0.769 322 L CB -0.472 41.586 42.059 -0.002 0.000 0.908 322 L HN 0.343 nan 8.230 nan 0.000 0.438 323 Q N 0.273 120.072 119.800 -0.001 0.000 2.020 323 Q HA -0.201 4.135 4.340 -0.006 0.000 0.202 323 Q C 2.290 178.290 176.000 -0.000 0.000 0.982 323 Q CA 1.505 57.307 55.803 -0.001 0.000 0.838 323 Q CB -0.311 28.426 28.738 -0.000 0.000 0.899 323 Q HN 0.494 nan 8.270 nan 0.000 0.423 324 R N 0.570 121.069 120.500 -0.000 0.000 2.139 324 R HA -0.156 4.180 4.340 -0.006 0.000 0.243 324 R C 2.039 178.339 176.300 -0.000 0.000 1.145 324 R CA 1.227 57.327 56.100 0.000 0.000 0.976 324 R CB -0.085 30.215 30.300 0.000 0.000 0.866 324 R HN 0.402 nan 8.270 nan 0.000 0.449 325 Q N -0.863 118.937 119.800 -0.001 0.000 2.403 325 Q HA 0.098 4.435 4.340 -0.006 0.000 0.203 325 Q C 0.654 176.654 176.000 -0.001 0.000 0.932 325 Q CA 0.406 56.208 55.803 -0.001 0.000 0.945 325 Q CB 0.994 29.731 28.738 -0.001 0.000 1.045 325 Q HN 0.539 nan 8.270 nan 0.000 0.511 326 G N 1.827 110.626 108.800 -0.001 0.000 2.160 326 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.251 326 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.251 326 G C 0.351 175.250 174.900 -0.001 0.000 1.008 326 G CA 0.101 45.200 45.100 -0.001 0.000 0.724 326 G HN 0.323 nan 8.290 nan 0.000 0.514 327 R N 0.079 120.578 120.500 -0.002 0.000 2.700 327 R HA 0.360 4.697 4.340 -0.006 0.000 0.399 327 R C 1.376 177.674 176.300 -0.003 0.000 1.115 327 R CA 0.013 56.111 56.100 -0.002 0.000 1.058 327 R CB 0.699 30.997 30.300 -0.002 0.000 1.389 327 R HN 0.364 nan 8.270 nan 0.000 0.582 328 G N 0.610 109.408 108.800 -0.003 0.000 2.664 328 G HA2 0.010 3.967 3.960 -0.006 0.000 0.242 328 G HA3 0.010 3.967 3.960 -0.006 0.000 0.242 328 G C -0.018 174.879 174.900 -0.004 0.000 1.225 328 G CA -0.297 44.801 45.100 -0.003 0.000 0.849 328 G HN 0.113 nan 8.290 nan 0.000 0.581 329 S N 0.420 116.118 115.700 -0.005 0.000 2.525 329 S HA 0.024 4.491 4.470 -0.006 0.000 0.285 329 S C 0.488 175.085 174.600 -0.006 0.000 1.283 329 S CA -0.231 57.965 58.200 -0.006 0.000 1.072 329 S CB 0.822 64.017 63.200 -0.007 0.000 0.867 329 S HN 0.682 nan 8.310 nan 0.000 0.492 330 D N 4.150 124.546 120.400 -0.006 0.000 2.662 330 D HA -0.040 4.596 4.640 -0.006 0.000 0.237 330 D C -0.979 175.317 176.300 -0.006 0.000 1.154 330 D CA -1.333 52.664 54.000 -0.006 0.000 0.861 330 D CB 0.763 41.560 40.800 -0.006 0.000 1.146 330 D HN 0.232 nan 8.370 nan 0.000 0.518 331 P HA -0.064 nan 4.420 nan 0.000 0.230 331 P C 0.649 177.945 177.300 -0.007 0.000 1.158 331 P CA 0.457 63.553 63.100 -0.006 0.000 0.769 331 P CB 0.244 31.941 31.700 -0.005 0.000 0.807 332 A N -0.403 122.414 122.820 -0.006 0.000 2.218 332 A HA 0.135 4.452 4.320 -0.006 0.000 0.209 332 A C 1.272 178.851 177.584 -0.008 0.000 1.168 332 A CA 0.062 52.095 52.037 -0.006 0.000 0.804 332 A CB -0.582 18.415 19.000 -0.005 0.000 0.834 332 A HN 0.152 nan 8.150 nan 0.000 0.482 333 I N 1.159 121.724 120.570 -0.009 0.000 2.297 333 I HA 0.125 4.292 4.170 -0.006 0.000 0.291 333 I C 0.201 176.311 176.117 -0.013 0.000 1.033 333 I CA -0.284 61.010 61.300 -0.010 0.000 1.253 333 I CB 1.117 39.111 38.000 -0.010 0.000 1.396 333 I HN 0.293 nan 8.210 nan 0.000 0.476 334 E N 5.735 125.926 120.200 -0.015 0.000 2.360 334 E HA 0.336 4.683 4.350 -0.006 0.000 0.269 334 E C -1.054 175.533 176.600 -0.021 0.000 1.022 334 E CA -0.194 56.195 56.400 -0.018 0.000 0.887 334 E CB 1.062 30.750 29.700 -0.020 0.000 0.990 334 E HN 0.351 nan 8.360 nan 0.000 0.426 335 V N 0.000 119.900 119.914 -0.024 0.000 2.409 335 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 335 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 335 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 335 V HN 0.000 nan 8.190 nan 0.000 0.556