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_A DATA FIRST_RESID 75 DATA SEQUENCE MTIYVVTPTY ARLVQKAELV RLSQTLSLVP RLHWLLVEDA EGPTPLVSGL DATA SEQUENCE LAASGLLFTH LVVLTPXXXX XXXXXXXWVH PRGVEQRNKA LDWLRGRGGA DATA SEQUENCE VGGEKDPPPP GTQGVVYFAD DDNTYSRELF EEMRWTRGVS VWPVGLVGGL DATA SEQUENCE RFEGPQVQDG RVVGFHTAWE PSRPFPVDMA GFAVALPLLL DKPNAQFDST DATA SEQUENCE APRGHLESSL 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 0.000 176.218 176.300 -0.136 0.000 1.140 75 M CA 0.000 55.214 55.300 -0.143 0.000 0.988 75 M CB 0.000 32.431 32.600 -0.282 0.000 1.302 76 T N 5.407 119.925 114.554 -0.061 0.000 2.884 76 T HA 0.569 4.947 4.350 0.046 0.000 0.298 76 T C 0.078 174.695 174.700 -0.138 0.000 0.998 76 T CA -0.002 62.019 62.100 -0.131 0.000 1.124 76 T CB 0.228 69.000 68.868 -0.161 0.000 0.931 76 T HN 0.533 nan 8.240 nan 0.000 0.531 77 I N 3.516 123.970 120.570 -0.193 0.000 2.321 77 I HA 0.259 4.457 4.170 0.046 0.000 0.291 77 I C -0.742 175.272 176.117 -0.171 0.000 0.998 77 I CA -0.779 60.478 61.300 -0.072 0.000 1.227 77 I CB 0.780 38.783 38.000 0.005 0.000 1.368 77 I HN 0.601 nan 8.210 nan 0.000 0.466 78 Y N 5.650 126.006 120.300 0.094 0.000 2.454 78 Y HA 0.311 4.862 4.550 0.003 0.000 0.345 78 Y C 0.142 176.098 175.900 0.094 0.000 0.970 78 Y CA -0.666 57.491 58.100 0.094 0.000 1.204 78 Y CB 1.069 39.558 38.460 0.049 0.000 1.122 78 Y HN 0.206 nan 8.280 nan 0.000 0.514 79 V N 5.525 125.581 119.914 0.236 0.000 2.368 79 V HA 0.185 4.333 4.120 0.046 0.000 0.266 79 V C -0.074 176.179 176.094 0.265 0.000 1.045 79 V CA -0.777 61.672 62.300 0.248 0.000 0.899 79 V CB 0.816 32.780 31.823 0.235 0.000 1.006 79 V HN 0.449 nan 8.190 nan 0.000 0.470 80 V N 5.039 125.010 119.914 0.096 0.000 2.385 80 V HA 0.363 4.510 4.120 0.046 0.000 0.269 80 V C 0.430 176.631 176.094 0.178 0.000 1.043 80 V CA -0.007 62.375 62.300 0.137 0.000 0.906 80 V CB 1.342 33.263 31.823 0.164 0.000 0.995 80 V HN 0.939 nan 8.190 nan 0.000 0.467 81 T N 8.263 122.907 114.554 0.151 0.000 2.864 81 T HA 0.402 4.779 4.350 0.046 0.000 0.299 81 T C -2.718 172.015 174.700 0.055 0.000 1.011 81 T CA -1.057 61.136 62.100 0.155 0.000 0.975 81 T CB 1.946 71.009 68.868 0.325 0.000 0.962 81 T HN 0.446 nan 8.240 nan 0.000 0.448 82 P HA 0.473 nan 4.420 nan 0.000 0.284 82 P C -0.580 176.775 177.300 0.091 0.000 1.253 82 P CA -0.285 62.849 63.100 0.057 0.000 0.800 82 P CB 1.469 33.195 31.700 0.045 0.000 0.961 83 T N 2.026 116.634 114.554 0.090 0.000 2.894 83 T HA 0.667 5.045 4.350 0.046 0.000 0.309 83 T C -1.740 173.082 174.700 0.203 0.000 1.208 83 T CA -0.539 61.639 62.100 0.130 0.000 1.016 83 T CB 0.821 69.689 68.868 -0.000 0.000 1.192 83 T HN 0.428 nan 8.240 nan 0.000 0.491 84 Y N 0.509 120.803 120.300 -0.011 0.000 2.588 84 Y HA 0.836 5.413 4.550 0.045 0.000 0.343 84 Y C -0.477 175.418 175.900 -0.008 0.000 1.065 84 Y CA -1.643 56.452 58.100 -0.008 0.000 1.038 84 Y CB 0.956 39.416 38.460 -0.001 0.000 1.297 84 Y HN 0.754 nan 8.280 nan 0.000 0.467 85 A N 4.236 127.021 122.820 -0.058 0.000 2.450 85 A HA 0.740 5.088 4.320 0.046 0.000 0.255 85 A C -0.139 177.328 177.584 -0.194 0.000 1.096 85 A CA -0.331 51.626 52.037 -0.134 0.000 0.778 85 A CB 0.079 19.060 19.000 -0.032 0.000 1.031 85 A HN 0.917 nan 8.150 nan 0.000 0.494 86 R N 1.987 122.339 120.500 -0.245 0.000 2.728 86 R HA 0.232 4.599 4.340 0.046 0.000 0.274 86 R C -0.470 175.746 176.300 -0.141 0.000 1.032 86 R CA -0.704 55.288 56.100 -0.179 0.000 0.866 86 R CB -0.192 29.951 30.300 -0.261 0.000 1.263 86 R HN 0.473 nan 8.270 nan 0.000 0.475 87 L N 0.675 121.848 121.223 -0.083 0.000 2.010 87 L HA -0.229 4.139 4.340 0.046 0.000 0.219 87 L C 2.313 179.139 176.870 -0.074 0.000 1.077 87 L CA 2.573 57.375 54.840 -0.063 0.000 0.773 87 L CB -0.665 41.370 42.059 -0.039 0.000 0.892 87 L HN 0.621 nan 8.230 nan 0.000 0.436 88 V N -3.388 116.475 119.914 -0.085 0.000 3.573 88 V HA -0.129 4.019 4.120 0.046 0.000 0.270 88 V C 2.146 178.184 176.094 -0.094 0.000 1.221 88 V CA 0.997 63.252 62.300 -0.075 0.000 1.163 88 V CB -0.473 31.316 31.823 -0.058 0.000 0.847 88 V HN 0.526 nan 8.190 nan 0.000 0.468 89 Q N 1.472 121.185 119.800 -0.144 0.000 2.062 89 Q HA -0.344 4.024 4.340 0.046 0.000 0.209 89 Q C 2.378 178.329 176.000 -0.081 0.000 0.996 89 Q CA 2.824 58.536 55.803 -0.151 0.000 0.859 89 Q CB -0.216 28.401 28.738 -0.203 0.000 0.920 89 Q HN 0.752 nan 8.270 nan 0.000 0.415 90 K N -0.535 119.824 120.400 -0.068 0.000 2.057 90 K HA -0.162 4.186 4.320 0.046 0.000 0.207 90 K C 1.992 178.578 176.600 -0.024 0.000 1.049 90 K CA 1.172 57.433 56.287 -0.043 0.000 0.931 90 K CB -0.264 32.210 32.500 -0.042 0.000 0.714 90 K HN 0.313 nan 8.250 nan 0.000 0.440 91 A N 1.632 124.435 122.820 -0.028 0.000 1.883 91 A HA -0.206 4.142 4.320 0.046 0.000 0.217 91 A C 1.915 179.497 177.584 -0.003 0.000 1.186 91 A CA 1.763 53.789 52.037 -0.018 0.000 0.624 91 A CB -0.493 18.492 19.000 -0.024 0.000 0.822 91 A HN 0.385 nan 8.150 nan 0.000 0.444 92 E N 0.112 120.311 120.200 -0.002 0.000 2.051 92 E HA -0.161 4.217 4.350 0.046 0.000 0.192 92 E C 2.081 178.723 176.600 0.070 0.000 0.991 92 E CA 1.184 57.601 56.400 0.028 0.000 0.799 92 E CB -0.512 29.199 29.700 0.019 0.000 0.748 92 E HN 0.684 nan 8.360 nan 0.000 0.449 93 L N 0.743 122.010 121.223 0.074 0.000 2.201 93 L HA -0.127 4.240 4.340 0.046 0.000 0.212 93 L C 2.547 179.486 176.870 0.115 0.000 1.105 93 L CA 0.433 55.366 54.840 0.155 0.000 0.775 93 L CB -0.378 41.745 42.059 0.106 0.000 0.913 93 L HN -0.020 nan 8.230 nan 0.000 0.440 94 V N 0.763 120.705 119.914 0.046 0.000 2.270 94 V HA -0.261 3.886 4.120 0.046 0.000 0.245 94 V C 2.698 178.792 176.094 -0.001 0.000 1.043 94 V CA 2.147 64.456 62.300 0.015 0.000 1.014 94 V CB -0.610 31.212 31.823 -0.002 0.000 0.645 94 V HN 0.574 nan 8.190 nan 0.000 0.447 95 R N 0.244 120.748 120.500 0.007 0.000 2.092 95 R HA -0.135 4.232 4.340 0.046 0.000 0.231 95 R C 2.233 178.532 176.300 -0.001 0.000 1.119 95 R CA 1.600 57.700 56.100 0.001 0.000 0.970 95 R CB -0.848 29.457 30.300 0.009 0.000 0.864 95 R HN 0.420 nan 8.270 nan 0.000 0.440 96 L N 2.301 123.537 121.223 0.022 0.000 2.017 96 L HA -0.140 4.227 4.340 0.046 0.000 0.208 96 L C 2.460 179.181 176.870 -0.247 0.000 1.073 96 L CA 2.325 57.157 54.840 -0.013 0.000 0.745 96 L CB -0.637 41.479 42.059 0.095 0.000 0.894 96 L HN 0.399 nan 8.230 nan 0.000 0.432 97 S N -1.491 114.054 115.700 -0.258 0.000 2.399 97 S HA -0.260 4.238 4.470 0.046 0.000 0.231 97 S C 1.884 176.328 174.600 -0.261 0.000 1.022 97 S CA 1.300 59.255 58.200 -0.409 0.000 0.983 97 S CB -0.699 62.434 63.200 -0.113 0.000 0.803 97 S HN 0.672 nan 8.310 nan 0.000 0.480 98 Q N 0.548 120.261 119.800 -0.146 0.000 2.119 98 Q HA -0.037 4.331 4.340 0.046 0.000 0.201 98 Q C 2.256 178.181 176.000 -0.124 0.000 0.972 98 Q CA 1.710 57.447 55.803 -0.110 0.000 0.847 98 Q CB -0.446 28.255 28.738 -0.062 0.000 0.903 98 Q HN 0.619 nan 8.270 nan 0.000 0.433 99 T N 1.278 115.762 114.554 -0.118 0.000 2.777 99 T HA -0.059 4.319 4.350 0.046 0.000 0.266 99 T C 1.776 176.345 174.700 -0.219 0.000 1.040 99 T CA 0.784 62.829 62.100 -0.091 0.000 1.141 99 T CB -0.110 68.774 68.868 0.028 0.000 0.868 99 T HN 0.187 nan 8.240 nan 0.000 0.444 100 L N 1.758 122.762 121.223 -0.365 0.000 2.201 100 L HA -0.061 4.307 4.340 0.046 0.000 0.212 100 L C 2.724 179.357 176.870 -0.396 0.000 1.105 100 L CA 1.167 55.686 54.840 -0.535 0.000 0.775 100 L CB -0.742 40.865 42.059 -0.752 0.000 0.913 100 L HN 0.373 nan 8.230 nan 0.000 0.440 101 S N -0.346 115.187 115.700 -0.279 0.000 2.515 101 S HA -0.042 4.456 4.470 0.046 0.000 0.231 101 S C 1.704 176.205 174.600 -0.165 0.000 0.987 101 S CA 0.496 58.581 58.200 -0.191 0.000 0.936 101 S CB -0.350 62.769 63.200 -0.134 0.000 0.766 101 S HN 0.438 nan 8.310 nan 0.000 0.528 102 L N 1.164 122.279 121.223 -0.180 0.000 2.509 102 L HA 0.252 4.619 4.340 0.046 0.000 0.222 102 L C -0.070 176.705 176.870 -0.158 0.000 1.123 102 L CA -0.019 54.741 54.840 -0.134 0.000 0.856 102 L CB 0.020 42.022 42.059 -0.095 0.000 0.985 102 L HN 0.207 nan 8.230 nan 0.000 0.456 103 V N 1.643 121.405 119.914 -0.254 0.000 2.394 103 V HA 0.319 4.467 4.120 0.046 0.000 0.282 103 V C -1.934 174.028 176.094 -0.221 0.000 1.031 103 V CA -1.489 60.644 62.300 -0.278 0.000 0.881 103 V CB 1.224 32.720 31.823 -0.546 0.000 0.982 103 V HN 0.012 nan 8.190 nan 0.000 0.451 104 P HA 0.351 nan 4.420 nan 0.000 0.281 104 P C -0.319 176.895 177.300 -0.143 0.000 1.249 104 P CA -0.565 62.459 63.100 -0.126 0.000 0.810 104 P CB 0.625 32.275 31.700 -0.084 0.000 1.008 105 R N -0.966 119.457 120.500 -0.129 0.000 3.264 105 R HA -0.161 4.207 4.340 0.046 0.000 0.251 105 R C -0.400 175.793 176.300 -0.178 0.000 0.971 105 R CA 0.280 56.297 56.100 -0.137 0.000 0.658 105 R CB -2.247 27.978 30.300 -0.125 0.000 1.095 105 R HN 0.497 nan 8.270 nan 0.000 0.443 106 L N -0.046 121.066 121.223 -0.185 0.000 2.381 106 L HA 0.451 4.819 4.340 0.046 0.000 0.274 106 L C -0.519 176.277 176.870 -0.123 0.000 0.988 106 L CA -0.882 53.837 54.840 -0.200 0.000 0.824 106 L CB 1.609 43.500 42.059 -0.280 0.000 1.263 106 L HN 0.281 nan 8.230 nan 0.000 0.410 107 H N 4.392 123.313 119.070 -0.249 0.000 2.587 107 H HA 0.222 4.803 4.556 0.042 0.000 0.325 107 H C -1.535 173.850 175.328 0.095 0.000 1.012 107 H CA -0.740 55.238 56.048 -0.115 0.000 1.213 107 H CB 0.949 30.535 29.762 -0.292 0.000 1.431 107 H HN 0.667 nan 8.280 nan 0.000 0.492 108 W N 7.797 129.251 121.300 0.257 0.000 2.335 108 W HA 0.247 4.932 4.660 0.041 0.000 0.306 108 W C -1.284 175.350 176.519 0.192 0.000 1.216 108 W CA -1.084 56.358 57.345 0.161 0.000 1.237 108 W CB 0.365 29.875 29.460 0.083 0.000 1.243 108 W HN 0.545 nan 8.180 nan 0.000 0.493 109 L N 8.818 130.168 121.223 0.213 0.000 2.353 109 L HA 0.194 4.562 4.340 0.046 0.000 0.269 109 L C -0.215 176.506 176.870 -0.248 0.000 1.085 109 L CA -1.012 53.794 54.840 -0.057 0.000 0.938 109 L CB 0.124 42.179 42.059 -0.007 0.000 1.312 109 L HN 0.147 nan 8.230 nan 0.000 0.429 110 L N 4.463 125.381 121.223 -0.509 0.000 2.283 110 L HA 0.316 4.684 4.340 0.046 0.000 0.287 110 L C -0.165 176.529 176.870 -0.294 0.000 1.073 110 L CA 0.050 54.492 54.840 -0.663 0.000 0.822 110 L CB 1.268 42.638 42.059 -1.147 0.000 1.186 110 L HN 0.155 nan 8.230 nan 0.000 0.436 111 V N 5.319 125.134 119.914 -0.164 0.000 2.328 111 V HA 0.358 4.506 4.120 0.046 0.000 0.278 111 V C 0.228 176.312 176.094 -0.016 0.000 1.021 111 V CA -0.830 61.443 62.300 -0.045 0.000 0.838 111 V CB 0.850 32.673 31.823 -0.000 0.000 0.999 111 V HN 0.671 nan 8.190 nan 0.000 0.447 112 E N 2.807 123.023 120.200 0.027 0.000 2.313 112 E HA 0.151 4.529 4.350 0.046 0.000 0.276 112 E C -0.578 176.052 176.600 0.051 0.000 1.031 112 E CA -0.407 56.020 56.400 0.044 0.000 0.857 112 E CB 1.230 30.985 29.700 0.090 0.000 1.040 112 E HN 0.615 nan 8.360 nan 0.000 0.408 113 D N 2.577 123.020 120.400 0.071 0.000 2.494 113 D HA 0.364 5.031 4.640 0.046 0.000 0.217 113 D C -1.214 175.125 176.300 0.064 0.000 1.153 113 D CA -0.156 53.881 54.000 0.062 0.000 0.954 113 D CB -0.028 40.816 40.800 0.073 0.000 1.034 113 D HN 0.488 nan 8.370 nan 0.000 0.518 114 A N 2.951 125.795 122.820 0.041 0.000 2.564 114 A HA 0.362 4.710 4.320 0.046 0.000 0.291 114 A C 0.634 178.227 177.584 0.016 0.000 1.102 114 A CA -0.598 51.459 52.037 0.033 0.000 0.660 114 A CB 0.735 19.758 19.000 0.038 0.000 1.283 114 A HN 0.278 nan 8.150 nan 0.000 0.430 115 E N -0.359 119.847 120.200 0.011 0.000 2.274 115 E HA 0.274 4.652 4.350 0.046 0.000 0.194 115 E C 0.860 177.456 176.600 -0.007 0.000 0.996 115 E CA 0.896 57.297 56.400 0.002 0.000 0.840 115 E CB 0.192 29.893 29.700 0.002 0.000 0.772 115 E HN 0.928 nan 8.360 nan 0.000 0.491 116 G N 1.269 110.063 108.800 -0.010 0.000 2.451 116 G HA2 0.205 4.193 3.960 0.046 0.000 0.292 116 G HA3 0.205 4.193 3.960 0.046 0.000 0.292 116 G C -3.008 171.874 174.900 -0.031 0.000 1.427 116 G CA -1.122 43.959 45.100 -0.031 0.000 0.792 116 G HN -0.234 nan 8.290 nan 0.000 0.498 117 P HA 0.226 nan 4.420 nan 0.000 0.266 117 P C 0.262 177.582 177.300 0.033 0.000 1.195 117 P CA 0.391 63.459 63.100 -0.053 0.000 0.768 117 P CB 0.728 32.302 31.700 -0.210 0.000 0.838 118 T N -0.113 114.492 114.554 0.086 0.000 2.902 118 T HA 0.371 4.749 4.350 0.046 0.000 0.283 118 T C -2.013 172.710 174.700 0.039 0.000 1.009 118 T CA -2.166 59.959 62.100 0.042 0.000 1.051 118 T CB 1.137 70.017 68.868 0.020 0.000 0.999 118 T HN 0.099 nan 8.240 nan 0.000 0.474 119 P HA -0.022 nan 4.420 nan 0.000 0.217 119 P C 1.746 179.039 177.300 -0.012 0.000 1.150 119 P CA 0.364 63.468 63.100 0.007 0.000 0.832 119 P CB 0.049 31.750 31.700 0.001 0.000 0.787 120 L N -0.708 120.502 121.223 -0.022 0.000 1.989 120 L HA -0.176 4.191 4.340 0.046 0.000 0.211 120 L C 2.089 178.914 176.870 -0.075 0.000 1.071 120 L CA 1.841 56.655 54.840 -0.043 0.000 0.749 120 L CB -0.755 41.277 42.059 -0.045 0.000 0.890 120 L HN -0.167 nan 8.230 nan 0.000 0.431 121 V N -0.740 119.118 119.914 -0.093 0.000 2.358 121 V HA -0.230 3.918 4.120 0.046 0.000 0.246 121 V C 2.590 178.532 176.094 -0.253 0.000 1.047 121 V CA 1.843 64.024 62.300 -0.197 0.000 1.035 121 V CB -0.247 31.433 31.823 -0.239 0.000 0.658 121 V HN 0.469 nan 8.190 nan 0.000 0.452 122 S N 0.736 116.377 115.700 -0.098 0.000 2.370 122 S HA -0.159 4.339 4.470 0.046 0.000 0.226 122 S C 2.064 176.613 174.600 -0.084 0.000 1.033 122 S CA 1.510 59.692 58.200 -0.030 0.000 1.011 122 S CB -0.731 62.531 63.200 0.105 0.000 0.852 122 S HN 0.694 nan 8.310 nan 0.000 0.457 123 G N 1.439 110.200 108.800 -0.066 0.000 2.402 123 G HA2 -0.132 3.856 3.960 0.046 0.000 0.216 123 G HA3 -0.132 3.856 3.960 0.046 0.000 0.216 123 G C 1.401 176.245 174.900 -0.093 0.000 1.162 123 G CA 0.705 45.770 45.100 -0.058 0.000 0.777 123 G HN 0.441 nan 8.290 nan 0.000 0.539 124 L N 0.032 121.182 121.223 -0.121 0.000 2.012 124 L HA 0.012 4.380 4.340 0.046 0.000 0.210 124 L C 2.814 179.574 176.870 -0.182 0.000 1.073 124 L CA 1.120 55.889 54.840 -0.118 0.000 0.748 124 L CB -0.180 41.817 42.059 -0.104 0.000 0.891 124 L HN 0.202 nan 8.230 nan 0.000 0.431 125 L N -0.421 120.591 121.223 -0.352 0.000 2.017 125 L HA -0.224 4.144 4.340 0.046 0.000 0.208 125 L C 2.837 179.390 176.870 -0.530 0.000 1.073 125 L CA 1.300 55.730 54.840 -0.683 0.000 0.745 125 L CB -0.865 40.465 42.059 -1.215 0.000 0.894 125 L HN 0.385 nan 8.230 nan 0.000 0.432 126 A N -0.159 122.510 122.820 -0.251 0.000 1.940 126 A HA -0.186 4.162 4.320 0.046 0.000 0.219 126 A C 2.349 179.943 177.584 0.015 0.000 1.176 126 A CA 1.900 53.939 52.037 0.004 0.000 0.631 126 A CB -0.654 18.372 19.000 0.043 0.000 0.814 126 A HN 0.439 nan 8.150 nan 0.000 0.446 127 A N -0.141 122.660 122.820 -0.031 0.000 2.178 127 A HA 0.169 4.517 4.320 0.046 0.000 0.211 127 A C 2.257 179.834 177.584 -0.012 0.000 1.157 127 A CA 1.388 53.417 52.037 -0.013 0.000 0.780 127 A CB -0.663 18.325 19.000 -0.021 0.000 0.828 127 A HN 0.908 nan 8.150 nan 0.000 0.476 128 S N -0.967 114.717 115.700 -0.026 0.000 2.402 128 S HA 0.204 4.701 4.470 0.046 0.000 0.229 128 S C 1.713 176.321 174.600 0.014 0.000 1.021 128 S CA 1.487 59.681 58.200 -0.009 0.000 0.974 128 S CB -0.655 62.546 63.200 0.001 0.000 0.800 128 S HN 1.869 nan 8.310 nan 0.000 0.484 129 G N 0.631 109.464 108.800 0.054 0.000 2.162 129 G HA2 -0.229 3.759 3.960 0.046 0.000 0.260 129 G HA3 -0.229 3.759 3.960 0.046 0.000 0.260 129 G C -0.020 174.922 174.900 0.070 0.000 0.976 129 G CA 0.498 45.632 45.100 0.056 0.000 0.655 129 G HN 0.578 nan 8.290 nan 0.000 0.533 130 L N -0.270 121.029 121.223 0.127 0.000 2.439 130 L HA 0.697 5.065 4.340 0.046 0.000 0.259 130 L C 0.780 177.790 176.870 0.232 0.000 1.129 130 L CA -1.273 53.649 54.840 0.137 0.000 0.803 130 L CB 0.940 43.089 42.059 0.150 0.000 1.161 130 L HN 0.141 nan 8.230 nan 0.000 0.462 131 L N 2.528 123.794 121.223 0.070 0.000 2.281 131 L HA 0.457 4.825 4.340 0.046 0.000 0.285 131 L C -0.670 176.200 176.870 -0.001 0.000 1.074 131 L CA 0.313 55.084 54.840 -0.115 0.000 0.817 131 L CB 0.074 41.975 42.059 -0.262 0.000 1.168 131 L HN 0.413 nan 8.230 nan 0.000 0.434 132 F N 1.313 121.179 119.950 -0.140 0.000 2.711 132 F HA 0.831 5.385 4.527 0.046 0.000 0.313 132 F C -0.968 174.892 175.800 0.099 0.000 1.141 132 F CA -0.768 57.273 58.000 0.067 0.000 0.941 132 F CB 1.534 40.590 39.000 0.095 0.000 1.349 132 F HN 0.242 nan 8.300 nan 0.000 0.464 133 T N 0.304 115.032 114.554 0.291 0.000 2.937 133 T HA 0.241 4.619 4.350 0.046 0.000 0.297 133 T C -1.756 172.976 174.700 0.054 0.000 0.991 133 T CA -0.444 61.651 62.100 -0.010 0.000 0.990 133 T CB 0.547 69.100 68.868 -0.524 0.000 0.991 133 T HN 0.877 nan 8.240 nan 0.000 0.440 134 H N 4.035 123.119 119.070 0.024 0.000 2.604 134 H HA 0.649 5.232 4.556 0.045 0.000 0.306 134 H C -0.803 174.441 175.328 -0.141 0.000 1.075 134 H CA -0.736 55.286 56.048 -0.044 0.000 1.357 134 H CB 0.504 30.298 29.762 0.054 0.000 1.426 134 H HN 0.394 nan 8.280 nan 0.000 0.470 135 L N 4.946 126.225 121.223 0.092 0.000 2.301 135 L HA 0.596 4.964 4.340 0.046 0.000 0.264 135 L C -0.931 175.943 176.870 0.007 0.000 1.016 135 L CA -1.139 53.675 54.840 -0.044 0.000 0.821 135 L CB 2.314 44.318 42.059 -0.093 0.000 1.346 135 L HN 0.392 nan 8.230 nan 0.000 0.429 136 V N 1.509 121.403 119.914 -0.032 0.000 2.777 136 V HA 0.640 4.788 4.120 0.046 0.000 0.306 136 V C -1.180 174.913 176.094 -0.001 0.000 1.112 136 V CA -0.623 61.667 62.300 -0.016 0.000 0.917 136 V CB 2.480 34.266 31.823 -0.062 0.000 1.018 136 V HN 0.447 nan 8.190 nan 0.000 0.426 137 V N 5.730 125.652 119.914 0.013 0.000 2.882 137 V HA 0.589 4.737 4.120 0.046 0.000 0.295 137 V C -1.646 174.457 176.094 0.016 0.000 1.273 137 V CA -0.446 61.864 62.300 0.016 0.000 0.949 137 V CB 2.110 33.948 31.823 0.026 0.000 1.071 137 V HN 0.801 nan 8.190 nan 0.000 0.432 138 L N 5.125 126.354 121.223 0.011 0.000 2.350 138 L HA 0.639 5.007 4.340 0.046 0.000 0.275 138 L C 0.603 177.473 176.870 0.000 0.000 1.099 138 L CA 0.763 55.607 54.840 0.007 0.000 0.808 138 L CB 1.741 43.803 42.059 0.004 0.000 1.149 138 L HN 0.825 nan 8.230 nan 0.000 0.442 139 T N 6.275 120.824 114.554 -0.008 0.000 2.779 139 T HA 0.318 4.696 4.350 0.046 0.000 0.296 139 T C -1.992 172.694 174.700 -0.023 0.000 0.938 139 T CA -0.703 61.386 62.100 -0.019 0.000 1.119 139 T CB 0.358 69.203 68.868 -0.038 0.000 0.891 139 T HN 0.555 nan 8.240 nan 0.000 0.526 153 V N 2.245 122.244 119.914 0.142 0.000 2.583 153 V HA 0.179 4.327 4.120 0.046 0.000 0.287 153 V C -0.281 175.845 176.094 0.053 0.000 1.051 153 V CA -0.308 62.091 62.300 0.165 0.000 1.010 153 V CB 0.820 32.714 31.823 0.118 0.000 0.988 153 V HN 0.494 nan 8.190 nan 0.000 0.478 154 H N 4.212 123.359 119.070 0.129 0.000 2.369 154 H HA 0.328 4.911 4.556 0.046 0.000 0.228 154 H C -2.213 173.148 175.328 0.056 0.000 1.548 154 H CA -2.024 54.074 56.048 0.083 0.000 1.275 154 H CB -0.322 29.473 29.762 0.055 0.000 1.549 154 H HN 0.514 nan 8.280 nan 0.000 0.542 155 P HA 0.043 nan 4.420 nan 0.000 0.264 155 P C -0.275 177.046 177.300 0.036 0.000 1.183 155 P CA -0.021 63.127 63.100 0.081 0.000 0.763 155 P CB 1.245 32.982 31.700 0.061 0.000 0.807 156 R N 1.190 121.695 120.500 0.009 0.000 2.599 156 R HA 0.550 4.918 4.340 0.046 0.000 0.295 156 R C 1.008 177.268 176.300 -0.067 0.000 0.963 156 R CA -0.104 55.971 56.100 -0.041 0.000 0.883 156 R CB 1.405 31.677 30.300 -0.046 0.000 1.171 156 R HN 0.743 nan 8.270 nan 0.000 0.450 157 G N 0.821 109.575 108.800 -0.076 0.000 2.168 157 G HA2 -0.303 3.685 3.960 0.046 0.000 0.263 157 G HA3 -0.303 3.685 3.960 0.046 0.000 0.263 157 G C 0.752 175.587 174.900 -0.109 0.000 0.977 157 G CA 0.499 45.554 45.100 -0.074 0.000 0.659 157 G HN 0.409 nan 8.290 nan 0.000 0.533 158 V N 0.506 120.361 119.914 -0.097 0.000 2.237 158 V HA -0.190 3.958 4.120 0.046 0.000 0.245 158 V C 2.688 178.779 176.094 -0.005 0.000 1.046 158 V CA 2.980 65.231 62.300 -0.082 0.000 1.007 158 V CB -0.585 31.233 31.823 -0.008 0.000 0.638 158 V HN 0.531 nan 8.190 nan 0.000 0.445 159 E N 0.153 120.360 120.200 0.011 0.000 2.085 159 E HA -0.256 4.122 4.350 0.046 0.000 0.194 159 E C 2.153 178.780 176.600 0.045 0.000 0.994 159 E CA 1.311 57.732 56.400 0.034 0.000 0.801 159 E CB -0.481 29.231 29.700 0.021 0.000 0.743 159 E HN 0.629 nan 8.360 nan 0.000 0.453 160 Q N 0.347 120.163 119.800 0.027 0.000 2.050 160 Q HA -0.024 4.344 4.340 0.046 0.000 0.202 160 Q C 2.140 178.188 176.000 0.080 0.000 0.980 160 Q CA 1.432 57.260 55.803 0.042 0.000 0.840 160 Q CB -0.159 28.595 28.738 0.027 0.000 0.898 160 Q HN 0.206 nan 8.270 nan 0.000 0.424 161 R N 0.204 120.740 120.500 0.061 0.000 2.081 161 R HA -0.043 4.325 4.340 0.046 0.000 0.235 161 R C 1.757 178.221 176.300 0.274 0.000 1.131 161 R CA 1.248 57.441 56.100 0.154 0.000 0.960 161 R CB -0.318 29.899 30.300 -0.138 0.000 0.856 161 R HN 0.293 nan 8.270 nan 0.000 0.436 162 N N 0.959 119.793 118.700 0.222 0.000 2.289 162 N HA -0.153 4.615 4.740 0.046 0.000 0.184 162 N C 1.571 177.184 175.510 0.171 0.000 1.016 162 N CA 1.053 54.230 53.050 0.212 0.000 0.872 162 N CB -0.069 38.510 38.487 0.153 0.000 0.973 162 N HN 0.066 nan 8.380 nan 0.000 0.433 163 K N 1.376 121.865 120.400 0.148 0.000 2.057 163 K HA 0.110 4.458 4.320 0.046 0.000 0.206 163 K C 1.759 178.471 176.600 0.186 0.000 1.050 163 K CA 1.187 57.555 56.287 0.136 0.000 0.935 163 K CB -0.518 32.039 32.500 0.094 0.000 0.715 163 K HN 0.056 nan 8.250 nan 0.000 0.439 164 A N 0.680 123.621 122.820 0.201 0.000 1.933 164 A HA -0.080 4.268 4.320 0.046 0.000 0.218 164 A C 2.211 179.977 177.584 0.304 0.000 1.175 164 A CA 1.501 53.682 52.037 0.240 0.000 0.628 164 A CB -0.658 18.479 19.000 0.229 0.000 0.814 164 A HN 0.321 nan 8.150 nan 0.000 0.444 165 L N -0.555 120.839 121.223 0.284 0.000 2.046 165 L HA -0.189 4.179 4.340 0.046 0.000 0.208 165 L C 2.150 179.113 176.870 0.155 0.000 1.077 165 L CA 1.423 56.400 54.840 0.227 0.000 0.747 165 L CB -0.665 41.527 42.059 0.221 0.000 0.896 165 L HN 0.307 nan 8.230 nan 0.000 0.432 166 D N -0.747 119.746 120.400 0.155 0.000 2.123 166 D HA -0.257 4.411 4.640 0.046 0.000 0.196 166 D C 1.713 178.086 176.300 0.121 0.000 0.992 166 D CA 1.267 55.333 54.000 0.111 0.000 0.833 166 D CB -0.270 40.597 40.800 0.112 0.000 0.954 166 D HN 0.421 nan 8.370 nan 0.000 0.455 167 W N 1.484 122.792 121.300 0.013 0.000 2.358 167 W HA -0.095 4.589 4.660 0.040 0.000 0.303 167 W C 2.073 178.572 176.519 -0.032 0.000 1.208 167 W CA 1.012 58.356 57.345 -0.002 0.000 1.274 167 W CB -0.456 29.009 29.460 0.008 0.000 1.138 167 W HN -0.089 nan 8.180 nan 0.000 0.515 168 L N 0.352 121.593 121.223 0.030 0.000 2.191 168 L HA -0.131 4.237 4.340 0.046 0.000 0.212 168 L C 2.124 178.838 176.870 -0.259 0.000 1.103 168 L CA 1.264 55.972 54.840 -0.221 0.000 0.769 168 L CB -0.587 41.435 42.059 -0.060 0.000 0.908 168 L HN -0.124 nan 8.230 nan 0.000 0.438 169 R N -0.113 120.301 120.500 -0.143 0.000 2.363 169 R HA 0.137 4.504 4.340 0.046 0.000 0.236 169 R C 1.018 177.230 176.300 -0.146 0.000 0.966 169 R CA 0.524 56.551 56.100 -0.122 0.000 1.100 169 R CB 0.159 30.426 30.300 -0.055 0.000 1.125 169 R HN 0.373 nan 8.270 nan 0.000 0.514 170 G N 1.435 110.092 108.800 -0.238 0.000 2.147 170 G HA2 -0.324 3.664 3.960 0.046 0.000 0.244 170 G HA3 -0.324 3.664 3.960 0.046 0.000 0.244 170 G C 0.573 175.397 174.900 -0.127 0.000 1.005 170 G CA -0.021 44.948 45.100 -0.218 0.000 0.713 170 G HN 0.380 nan 8.290 nan 0.000 0.515 171 R N 0.090 120.542 120.500 -0.079 0.000 2.427 171 R HA 0.454 4.822 4.340 0.046 0.000 0.262 171 R C 1.785 178.111 176.300 0.044 0.000 0.943 171 R CA 0.531 56.626 56.100 -0.008 0.000 1.081 171 R CB 0.191 30.502 30.300 0.018 0.000 1.166 171 R HN 1.342 nan 8.270 nan 0.000 0.534 172 G N 0.231 109.058 108.800 0.044 0.000 2.641 172 G HA2 -0.171 3.817 3.960 0.046 0.000 0.254 172 G HA3 -0.171 3.817 3.960 0.046 0.000 0.254 172 G C 0.597 175.689 174.900 0.321 0.000 1.315 172 G CA -0.037 45.174 45.100 0.185 0.000 0.907 172 G HN 0.566 nan 8.290 nan 0.000 0.572 173 G N -2.488 106.457 108.800 0.242 0.000 2.175 173 G HA2 0.369 4.357 3.960 0.046 0.000 0.182 173 G HA3 0.369 4.357 3.960 0.046 0.000 0.182 173 G C 0.638 175.586 174.900 0.081 0.000 1.003 173 G CA 1.048 46.239 45.100 0.152 0.000 0.666 173 G HN 2.522 nan 8.290 nan 0.000 0.506 174 A N 0.319 123.210 122.820 0.117 0.000 2.409 174 A HA 0.719 5.067 4.320 0.046 0.000 0.262 174 A C 1.475 179.046 177.584 -0.022 0.000 1.113 174 A CA 0.508 52.533 52.037 -0.020 0.000 0.790 174 A CB 0.977 20.008 19.000 0.051 0.000 1.046 174 A HN 1.561 nan 8.150 nan 0.000 0.496 175 V N 0.365 120.221 119.914 -0.096 0.000 3.528 175 V HA 0.634 4.782 4.120 0.046 0.000 0.294 175 V C 0.615 176.667 176.094 -0.070 0.000 1.404 175 V CA 0.524 62.748 62.300 -0.128 0.000 1.065 175 V CB -0.602 31.050 31.823 -0.285 0.000 0.904 175 V HN 1.527 nan 8.190 nan 0.000 0.435 176 G N -1.938 106.874 108.800 0.020 0.000 2.489 176 G HA2 0.621 4.609 3.960 0.046 0.000 0.291 176 G HA3 0.621 4.609 3.960 0.046 0.000 0.291 176 G C -0.057 174.906 174.900 0.104 0.000 1.487 176 G CA 0.225 45.407 45.100 0.137 0.000 0.795 176 G HN 1.453 nan 8.290 nan 0.000 0.513 177 G N -0.114 108.651 108.800 -0.058 0.000 2.562 177 G HA2 0.023 4.011 3.960 0.046 0.000 0.250 177 G HA3 0.023 4.011 3.960 0.046 0.000 0.250 177 G C -0.163 174.579 174.900 -0.263 0.000 1.269 177 G CA 0.084 44.835 45.100 -0.583 0.000 0.919 177 G HN 1.078 nan 8.290 nan 0.000 0.574 178 E N 1.545 121.603 120.200 -0.237 0.000 2.292 178 E HA 0.412 4.790 4.350 0.046 0.000 0.265 178 E C 1.507 178.240 176.600 0.221 0.000 1.093 178 E CA 0.753 57.175 56.400 0.037 0.000 0.922 178 E CB 0.568 30.369 29.700 0.169 0.000 1.001 178 E HN 0.953 nan 8.360 nan 0.000 0.444 179 K N 3.513 124.041 120.400 0.212 0.000 2.167 179 K HA -0.048 4.300 4.320 0.046 0.000 0.203 179 K C 0.549 177.440 176.600 0.485 0.000 1.052 179 K CA 1.038 57.507 56.287 0.304 0.000 0.956 179 K CB -0.115 32.484 32.500 0.166 0.000 0.735 179 K HN 0.378 nan 8.250 nan 0.000 0.451 180 D N 0.724 121.331 120.400 0.344 0.000 2.193 180 D HA 0.284 4.952 4.640 0.046 0.000 0.244 180 D C -2.508 173.782 176.300 -0.016 0.000 1.064 180 D CA -1.566 52.509 54.000 0.126 0.000 0.845 180 D CB 1.909 42.733 40.800 0.041 0.000 1.148 180 D HN 0.201 nan 8.370 nan 0.000 0.464 181 P HA 0.284 nan 4.420 nan 0.000 0.276 181 P C -2.666 174.407 177.300 -0.379 0.000 1.252 181 P CA -1.325 61.167 63.100 -1.013 0.000 0.802 181 P CB -0.167 30.639 31.700 -1.490 0.000 1.035 182 P HA 0.174 nan 4.420 nan 0.000 0.268 182 P C -2.068 175.138 177.300 -0.155 0.000 1.205 182 P CA -0.806 62.227 63.100 -0.112 0.000 0.771 182 P CB -0.974 30.668 31.700 -0.097 0.000 0.858 183 P HA 0.260 nan 4.420 nan 0.000 0.276 183 P C -2.594 174.659 177.300 -0.078 0.000 1.244 183 P CA -1.786 61.261 63.100 -0.089 0.000 0.801 183 P CB -0.492 31.177 31.700 -0.053 0.000 1.006 184 P HA 0.026 nan 4.420 nan 0.000 0.266 184 P C 1.078 178.357 177.300 -0.035 0.000 1.186 184 P CA 1.517 64.581 63.100 -0.059 0.000 0.767 184 P CB -0.217 31.453 31.700 -0.051 0.000 0.820 185 G N 0.714 109.499 108.800 -0.025 0.000 2.217 185 G HA2 -0.225 3.763 3.960 0.046 0.000 0.246 185 G HA3 -0.225 3.763 3.960 0.046 0.000 0.246 185 G C 0.376 175.277 174.900 0.002 0.000 0.990 185 G CA 0.159 45.255 45.100 -0.008 0.000 0.627 185 G HN 0.637 nan 8.290 nan 0.000 0.522 186 T N 1.684 116.235 114.554 -0.004 0.000 2.919 186 T HA 0.578 4.955 4.350 0.046 0.000 0.302 186 T C 0.592 175.312 174.700 0.033 0.000 1.031 186 T CA 0.993 63.104 62.100 0.018 0.000 1.127 186 T CB 1.269 70.148 68.868 0.018 0.000 0.952 186 T HN 1.146 nan 8.240 nan 0.000 0.540 187 Q N 0.995 120.827 119.800 0.053 0.000 2.256 187 Q HA 0.655 5.023 4.340 0.046 0.000 0.254 187 Q C 0.253 176.310 176.000 0.094 0.000 0.916 187 Q CA -0.384 55.455 55.803 0.060 0.000 0.932 187 Q CB 1.424 30.191 28.738 0.049 0.000 1.207 187 Q HN 1.194 nan 8.270 nan 0.000 0.426 188 G N -1.030 107.833 108.800 0.105 0.000 2.441 188 G HA2 0.572 4.560 3.960 0.046 0.000 0.294 188 G HA3 0.572 4.560 3.960 0.046 0.000 0.294 188 G C -1.587 173.408 174.900 0.158 0.000 1.393 188 G CA 0.272 45.477 45.100 0.175 0.000 0.796 188 G HN 1.593 nan 8.290 nan 0.000 0.494 189 V N -0.495 119.544 119.914 0.208 0.000 2.841 189 V HA 0.767 4.915 4.120 0.046 0.000 0.310 189 V C -0.947 175.290 176.094 0.237 0.000 1.090 189 V CA -0.650 61.760 62.300 0.183 0.000 0.930 189 V CB 1.938 33.842 31.823 0.135 0.000 1.014 189 V HN 0.883 nan 8.190 nan 0.000 0.425 190 V N 6.840 126.857 119.914 0.171 0.000 2.435 190 V HA 0.490 4.638 4.120 0.046 0.000 0.290 190 V C -0.895 175.199 176.094 0.001 0.000 1.030 190 V CA -0.505 61.833 62.300 0.064 0.000 0.881 190 V CB 1.421 33.215 31.823 -0.049 0.000 0.983 190 V HN 0.857 nan 8.190 nan 0.000 0.445 191 Y N 4.345 124.502 120.300 -0.239 0.000 2.361 191 Y HA 0.604 5.181 4.550 0.044 0.000 0.337 191 Y C -1.002 174.689 175.900 -0.349 0.000 0.965 191 Y CA -1.065 56.906 58.100 -0.215 0.000 1.091 191 Y CB 1.636 40.104 38.460 0.013 0.000 1.182 191 Y HN 0.572 nan 8.280 nan 0.000 0.450 192 F N 5.571 125.260 119.950 -0.435 0.000 2.334 192 F HA 0.535 5.096 4.527 0.057 0.000 0.365 192 F C 0.293 175.733 175.800 -0.601 0.000 1.124 192 F CA -0.554 57.234 58.000 -0.354 0.000 1.166 192 F CB 0.794 39.702 39.000 -0.155 0.000 1.355 192 F HN 0.562 nan 8.300 nan 0.000 0.532 193 A N 3.251 125.875 122.820 -0.326 0.000 2.280 193 A HA 0.439 4.787 4.320 0.046 0.000 0.320 193 A C -0.200 177.486 177.584 0.170 0.000 1.366 193 A CA -0.851 51.099 52.037 -0.145 0.000 0.938 193 A CB 0.009 18.803 19.000 -0.344 0.000 1.157 193 A HN 0.494 nan 8.150 nan 0.000 0.536 194 D N 1.595 122.139 120.400 0.239 0.000 2.378 194 D HA 0.063 4.731 4.640 0.046 0.000 0.238 194 D C 0.703 177.171 176.300 0.280 0.000 1.180 194 D CA 0.238 54.363 54.000 0.208 0.000 0.895 194 D CB 0.851 41.739 40.800 0.147 0.000 1.192 194 D HN 0.682 nan 8.370 nan 0.000 0.438 195 D N -0.383 120.150 120.400 0.221 0.000 2.363 195 D HA -0.125 4.542 4.640 0.046 0.000 0.226 195 D C 0.491 176.894 176.300 0.171 0.000 1.020 195 D CA 0.275 54.413 54.000 0.231 0.000 0.892 195 D CB -0.012 40.899 40.800 0.185 0.000 0.900 195 D HN 0.366 nan 8.370 nan 0.000 0.531 196 D N -1.207 119.260 120.400 0.112 0.000 2.441 196 D HA -0.018 4.650 4.640 0.046 0.000 0.210 196 D C 0.253 176.527 176.300 -0.043 0.000 1.102 196 D CA -0.414 53.604 54.000 0.029 0.000 0.840 196 D CB -0.423 40.372 40.800 -0.009 0.000 0.990 196 D HN -0.124 nan 8.370 nan 0.000 0.505 197 N N 0.564 119.220 118.700 -0.073 0.000 2.317 197 N HA 0.187 4.955 4.740 0.046 0.000 0.245 197 N C -0.252 175.050 175.510 -0.348 0.000 1.294 197 N CA 0.384 53.273 53.050 -0.270 0.000 0.924 197 N CB 0.546 38.775 38.487 -0.431 0.000 1.186 197 N HN -0.065 nan 8.380 nan 0.000 0.495 198 T N 1.137 115.494 114.554 -0.329 0.000 2.792 198 T HA 0.463 4.841 4.350 0.046 0.000 0.280 198 T C -0.970 173.662 174.700 -0.113 0.000 0.990 198 T CA -0.322 61.705 62.100 -0.121 0.000 0.960 198 T CB 0.141 69.021 68.868 0.019 0.000 0.939 198 T HN 0.206 nan 8.240 nan 0.000 0.439 199 Y N 1.385 121.871 120.300 0.311 0.000 2.350 199 Y HA 0.493 5.073 4.550 0.051 0.000 0.338 199 Y C 0.803 176.884 175.900 0.301 0.000 0.961 199 Y CA -1.182 57.096 58.100 0.296 0.000 1.100 199 Y CB 1.393 40.040 38.460 0.313 0.000 1.179 199 Y HN 0.645 nan 8.280 nan 0.000 0.454 200 S N 2.817 118.761 115.700 0.407 0.000 2.584 200 S HA 0.257 4.755 4.470 0.046 0.000 0.273 200 S C 1.185 175.944 174.600 0.265 0.000 1.311 200 S CA -0.852 57.534 58.200 0.310 0.000 1.034 200 S CB 1.130 64.501 63.200 0.285 0.000 0.939 200 S HN 0.904 nan 8.310 nan 0.000 0.513 201 R N 1.761 122.404 120.500 0.239 0.000 2.159 201 R HA -0.118 4.250 4.340 0.046 0.000 0.237 201 R C 1.378 177.801 176.300 0.206 0.000 1.131 201 R CA 1.698 57.957 56.100 0.264 0.000 0.982 201 R CB -0.651 29.719 30.300 0.116 0.000 0.868 201 R HN 0.792 nan 8.270 nan 0.000 0.453 202 E N 1.061 121.314 120.200 0.088 0.000 2.153 202 E HA -0.184 4.193 4.350 0.046 0.000 0.194 202 E C 1.950 178.476 176.600 -0.123 0.000 0.988 202 E CA 1.121 57.523 56.400 0.004 0.000 0.811 202 E CB -0.156 29.536 29.700 -0.013 0.000 0.746 202 E HN 0.238 nan 8.360 nan 0.000 0.466 203 L N 0.311 121.377 121.223 -0.261 0.000 2.079 203 L HA -0.191 4.177 4.340 0.046 0.000 0.210 203 L C 1.829 178.245 176.870 -0.756 0.000 1.081 203 L CA 1.650 56.103 54.840 -0.645 0.000 0.752 203 L CB -0.329 41.238 42.059 -0.821 0.000 0.896 203 L HN 0.028 nan 8.230 nan 0.000 0.433 204 F N -0.390 119.373 119.950 -0.312 0.000 2.293 204 F HA -0.109 4.439 4.527 0.036 0.000 0.300 204 F C 2.387 178.051 175.800 -0.226 0.000 1.086 204 F CA 0.854 58.674 58.000 -0.300 0.000 1.375 204 F CB -0.413 38.452 39.000 -0.225 0.000 1.045 204 F HN 0.112 nan 8.300 nan 0.000 0.516 205 E N 0.196 120.403 120.200 0.012 0.000 2.285 205 E HA -0.099 4.279 4.350 0.046 0.000 0.194 205 E C 2.026 178.732 176.600 0.176 0.000 0.997 205 E CA 0.544 57.009 56.400 0.109 0.000 0.845 205 E CB -0.279 29.537 29.700 0.194 0.000 0.782 205 E HN 0.401 nan 8.360 nan 0.000 0.491 206 E N 0.547 120.716 120.200 -0.052 0.000 2.106 206 E HA -0.114 4.264 4.350 0.046 0.000 0.192 206 E C 2.150 178.735 176.600 -0.024 0.000 0.984 206 E CA 1.010 57.365 56.400 -0.075 0.000 0.806 206 E CB -0.224 29.266 29.700 -0.351 0.000 0.750 206 E HN 0.444 nan 8.360 nan 0.000 0.458 207 M N -1.161 118.316 119.600 -0.205 0.000 2.514 207 M HA 0.200 4.708 4.480 0.046 0.000 0.258 207 M C 2.056 178.368 176.300 0.020 0.000 1.119 207 M CA 0.684 55.967 55.300 -0.029 0.000 1.111 207 M CB 0.037 32.544 32.600 -0.154 0.000 1.390 207 M HN -0.185 nan 8.290 nan 0.000 0.475 208 R N 0.890 121.324 120.500 -0.110 0.000 2.139 208 R HA -0.086 4.281 4.340 0.046 0.000 0.243 208 R C 0.023 176.079 176.300 -0.407 0.000 1.145 208 R CA 1.181 57.062 56.100 -0.365 0.000 0.976 208 R CB 0.122 29.957 30.300 -0.776 0.000 0.866 208 R HN 0.548 nan 8.270 nan 0.000 0.449 209 W N 1.418 122.751 121.300 0.055 0.000 2.147 209 W HA 0.256 4.970 4.660 0.090 0.000 0.325 209 W C -0.912 175.664 176.519 0.095 0.000 0.855 209 W CA -0.469 56.916 57.345 0.066 0.000 1.642 209 W CB 0.778 30.266 29.460 0.047 0.000 1.750 209 W HN -0.143 nan 8.180 nan 0.000 0.359 210 T N 0.874 115.561 114.554 0.222 0.000 2.812 210 T HA 0.391 4.769 4.350 0.046 0.000 0.282 210 T C 1.148 175.950 174.700 0.170 0.000 0.990 210 T CA -0.305 61.923 62.100 0.214 0.000 0.960 210 T CB 2.085 71.086 68.868 0.220 0.000 0.948 210 T HN 0.415 nan 8.240 nan 0.000 0.438 211 R N 1.963 122.558 120.500 0.159 0.000 2.105 211 R HA 0.525 4.893 4.340 0.046 0.000 0.214 211 R C 1.723 178.090 176.300 0.111 0.000 1.091 211 R CA 1.223 57.399 56.100 0.126 0.000 1.007 211 R CB -0.916 29.452 30.300 0.114 0.000 0.912 211 R HN 0.752 nan 8.270 nan 0.000 0.450 212 G N -1.238 107.633 108.800 0.118 0.000 2.449 212 G HA2 0.426 4.414 3.960 0.046 0.000 0.192 212 G HA3 0.426 4.414 3.960 0.046 0.000 0.192 212 G C -0.689 174.286 174.900 0.125 0.000 1.776 212 G CA 0.765 45.928 45.100 0.105 0.000 0.699 212 G HN 0.376 nan 8.290 nan 0.000 0.745 213 V N 1.848 121.839 119.914 0.128 0.000 2.569 213 V HA 0.566 4.713 4.120 0.046 0.000 0.301 213 V C -0.367 175.823 176.094 0.160 0.000 1.044 213 V CA -0.734 61.653 62.300 0.145 0.000 0.874 213 V CB 1.449 33.312 31.823 0.067 0.000 1.002 213 V HN 0.724 nan 8.190 nan 0.000 0.424 214 S N 4.161 119.982 115.700 0.200 0.000 2.651 214 S HA 0.940 5.437 4.470 0.046 0.000 0.291 214 S C -0.419 174.165 174.600 -0.025 0.000 1.141 214 S CA -0.629 57.692 58.200 0.203 0.000 1.027 214 S CB 2.105 65.547 63.200 0.403 0.000 1.043 214 S HN 1.377 nan 8.310 nan 0.000 0.530 215 V N -1.912 117.983 119.914 -0.032 0.000 3.114 215 V HA 0.995 5.143 4.120 0.046 0.000 0.308 215 V C -1.593 174.495 176.094 -0.010 0.000 1.168 215 V CA -1.133 60.984 62.300 -0.304 0.000 1.015 215 V CB 0.786 32.601 31.823 -0.014 0.000 1.050 215 V HN 1.304 nan 8.190 nan 0.000 0.433 216 W N 0.674 122.075 121.300 0.169 0.000 3.005 216 W HA 0.914 5.594 4.660 0.033 0.000 0.343 216 W C -3.195 173.390 176.519 0.111 0.000 1.243 216 W CA -1.735 55.663 57.345 0.088 0.000 1.186 216 W CB 0.495 29.962 29.460 0.012 0.000 1.453 216 W HN 0.559 nan 8.180 nan 0.000 0.575 217 P HA 0.318 nan 4.420 nan 0.000 0.277 217 P C -0.972 176.465 177.300 0.228 0.000 1.240 217 P CA 0.010 63.260 63.100 0.249 0.000 0.798 217 P CB 2.148 33.920 31.700 0.119 0.000 0.979 218 V N 2.000 122.052 119.914 0.230 0.000 2.495 218 V HA 0.532 4.680 4.120 0.046 0.000 0.298 218 V C 0.925 177.101 176.094 0.137 0.000 1.031 218 V CA -0.503 61.887 62.300 0.149 0.000 0.871 218 V CB 1.648 33.589 31.823 0.195 0.000 0.988 218 V HN 0.786 nan 8.190 nan 0.000 0.432 219 G N 3.191 111.973 108.800 -0.031 0.000 2.476 219 G HA2 0.516 4.504 3.960 0.046 0.000 0.269 219 G HA3 0.516 4.504 3.960 0.046 0.000 0.269 219 G C 0.126 175.172 174.900 0.243 0.000 1.195 219 G CA -0.674 44.487 45.100 0.101 0.000 0.843 219 G HN 1.040 nan 8.290 nan 0.000 0.545 220 L N -1.098 120.282 121.223 0.262 0.000 3.660 220 L HA -0.171 4.196 4.340 0.046 0.000 0.440 220 L C 0.108 177.073 176.870 0.158 0.000 1.262 220 L CA -0.134 54.833 54.840 0.212 0.000 0.837 220 L CB -2.027 40.184 42.059 0.253 0.000 1.689 220 L HN 0.421 nan 8.230 nan 0.000 0.890 221 V N -1.078 118.887 119.914 0.086 0.000 3.130 221 V HA 0.856 5.004 4.120 0.046 0.000 0.310 221 V C 1.298 177.340 176.094 -0.088 0.000 1.158 221 V CA 0.516 62.781 62.300 -0.058 0.000 1.029 221 V CB 1.970 33.728 31.823 -0.108 0.000 1.057 221 V HN 0.613 nan 8.190 nan 0.000 0.436 222 G N 2.674 111.350 108.800 -0.206 0.000 2.233 222 G HA2 -0.024 3.963 3.960 0.046 0.000 0.270 222 G HA3 -0.024 3.963 3.960 0.046 0.000 0.270 222 G C 1.468 176.288 174.900 -0.134 0.000 1.011 222 G CA 1.162 46.166 45.100 -0.159 0.000 0.762 222 G HN 2.616 nan 8.290 nan 0.000 0.511 223 G N -2.103 106.610 108.800 -0.146 0.000 2.162 223 G HA2 -0.205 3.782 3.960 0.046 0.000 0.260 223 G HA3 -0.205 3.782 3.960 0.046 0.000 0.260 223 G C 0.335 175.207 174.900 -0.048 0.000 0.976 223 G CA 0.857 45.901 45.100 -0.093 0.000 0.655 223 G HN 1.359 nan 8.290 nan 0.000 0.533 224 L N -1.494 119.706 121.223 -0.039 0.000 2.313 224 L HA 0.574 4.941 4.340 0.046 0.000 0.268 224 L C 1.946 178.835 176.870 0.033 0.000 1.010 224 L CA -1.315 53.505 54.840 -0.034 0.000 0.814 224 L CB 0.928 42.920 42.059 -0.111 0.000 1.304 224 L HN -0.032 nan 8.230 nan 0.000 0.441 225 R N 0.692 121.221 120.500 0.048 0.000 2.081 225 R HA -0.056 4.312 4.340 0.046 0.000 0.235 225 R C -0.516 175.950 176.300 0.278 0.000 1.131 225 R CA 1.528 57.723 56.100 0.158 0.000 0.960 225 R CB -0.014 30.399 30.300 0.189 0.000 0.856 225 R HN 0.523 nan 8.270 nan 0.000 0.436 226 F N -1.854 118.185 119.950 0.149 0.000 2.665 226 F HA 0.443 4.998 4.527 0.046 0.000 0.308 226 F C -1.556 174.369 175.800 0.208 0.000 1.112 226 F CA -1.462 56.620 58.000 0.136 0.000 0.972 226 F CB 1.388 40.444 39.000 0.095 0.000 1.295 226 F HN -0.288 nan 8.300 nan 0.000 0.440 227 E N 1.901 122.291 120.200 0.318 0.000 2.199 227 E HA 0.731 5.109 4.350 0.046 0.000 0.265 227 E C -0.784 176.055 176.600 0.399 0.000 0.882 227 E CA -0.908 55.629 56.400 0.228 0.000 0.759 227 E CB 1.916 31.692 29.700 0.125 0.000 1.148 227 E HN 1.216 nan 8.360 nan 0.000 0.412 228 G N 3.490 112.555 108.800 0.441 0.000 2.559 228 G HA2 0.377 4.365 3.960 0.046 0.000 0.291 228 G HA3 0.377 4.365 3.960 0.046 0.000 0.291 228 G C -3.114 172.023 174.900 0.396 0.000 1.424 228 G CA -1.069 44.288 45.100 0.428 0.000 0.786 228 G HN 0.345 nan 8.290 nan 0.000 0.485 229 P HA 0.267 nan 4.420 nan 0.000 0.271 229 P C -0.674 176.619 177.300 -0.012 0.000 1.218 229 P CA -0.030 63.069 63.100 -0.002 0.000 0.780 229 P CB 0.669 32.329 31.700 -0.067 0.000 0.901 230 Q N 0.751 120.466 119.800 -0.141 0.000 2.278 230 Q HA 0.452 4.820 4.340 0.046 0.000 0.257 230 Q C -0.891 175.046 176.000 -0.104 0.000 0.928 230 Q CA -0.701 55.065 55.803 -0.061 0.000 0.932 230 Q CB 1.211 29.919 28.738 -0.050 0.000 1.221 230 Q HN 0.193 nan 8.270 nan 0.000 0.434 231 V N 2.933 122.818 119.914 -0.048 0.000 2.495 231 V HA 0.387 4.535 4.120 0.046 0.000 0.298 231 V C -0.577 175.497 176.094 -0.033 0.000 1.031 231 V CA -0.676 61.596 62.300 -0.047 0.000 0.871 231 V CB 1.749 33.560 31.823 -0.020 0.000 0.988 231 V HN 0.722 nan 8.190 nan 0.000 0.432 232 Q N 2.300 122.078 119.800 -0.036 0.000 2.274 232 Q HA 0.400 4.768 4.340 0.046 0.000 0.268 232 Q C -0.919 175.068 176.000 -0.021 0.000 1.015 232 Q CA -0.467 55.321 55.803 -0.026 0.000 0.775 232 Q CB 1.369 30.090 28.738 -0.029 0.000 1.256 232 Q HN 0.855 nan 8.270 nan 0.000 0.442 233 D N 2.926 123.318 120.400 -0.014 0.000 2.746 233 D HA -0.186 4.482 4.640 0.046 0.000 0.236 233 D C 0.600 176.895 176.300 -0.008 0.000 1.129 233 D CA 1.894 55.888 54.000 -0.010 0.000 0.691 233 D CB -0.932 39.861 40.800 -0.011 0.000 1.077 233 D HN 1.052 nan 8.370 nan 0.000 0.432 234 G N -0.422 108.375 108.800 -0.006 0.000 2.166 234 G HA2 -0.381 3.607 3.960 0.046 0.000 0.260 234 G HA3 -0.381 3.607 3.960 0.046 0.000 0.260 234 G C 0.307 175.208 174.900 0.001 0.000 0.986 234 G CA 0.765 45.866 45.100 0.001 0.000 0.683 234 G HN 0.575 nan 8.290 nan 0.000 0.527 235 R N -1.007 119.486 120.500 -0.013 0.000 2.744 235 R HA 0.562 4.930 4.340 0.046 0.000 0.279 235 R C -0.286 175.981 176.300 -0.054 0.000 0.977 235 R CA -1.008 55.079 56.100 -0.022 0.000 0.906 235 R CB 2.249 32.536 30.300 -0.021 0.000 1.197 235 R HN 0.055 nan 8.270 nan 0.000 0.463 236 V N 2.795 122.662 119.914 -0.079 0.000 2.521 236 V HA 0.038 4.185 4.120 0.046 0.000 0.286 236 V C 0.989 176.969 176.094 -0.190 0.000 1.034 236 V CA 0.145 62.340 62.300 -0.175 0.000 1.045 236 V CB 1.233 32.922 31.823 -0.224 0.000 0.974 236 V HN 0.752 nan 8.190 nan 0.000 0.480 237 V N 1.619 121.403 119.914 -0.216 0.000 3.166 237 V HA 0.868 5.016 4.120 0.046 0.000 0.332 237 V C 0.405 176.386 176.094 -0.188 0.000 1.434 237 V CA 0.463 62.667 62.300 -0.161 0.000 1.121 237 V CB -0.048 31.720 31.823 -0.092 0.000 1.062 237 V HN 1.190 nan 8.190 nan 0.000 0.489 238 G N -0.017 108.565 108.800 -0.364 0.000 2.337 238 G HA2 0.463 4.451 3.960 0.046 0.000 0.298 238 G HA3 0.463 4.451 3.960 0.046 0.000 0.298 238 G C -1.831 172.734 174.900 -0.558 0.000 1.335 238 G CA -0.621 44.301 45.100 -0.296 0.000 0.875 238 G HN 0.177 nan 8.290 nan 0.000 0.579 239 F N -0.505 119.455 119.950 0.016 0.000 2.576 239 F HA 0.574 5.127 4.527 0.043 0.000 0.313 239 F C -0.054 175.794 175.800 0.081 0.000 1.078 239 F CA -0.784 57.245 58.000 0.048 0.000 0.921 239 F CB 2.536 41.540 39.000 0.007 0.000 1.232 239 F HN 0.640 nan 8.300 nan 0.000 0.459 240 H N 1.128 120.314 119.070 0.193 0.000 2.787 240 H HA 0.540 5.123 4.556 0.046 0.000 0.275 240 H C -0.647 174.726 175.328 0.074 0.000 1.183 240 H CA 0.249 56.344 56.048 0.078 0.000 1.290 240 H CB 0.547 30.319 29.762 0.017 0.000 1.438 240 H HN 0.655 nan 8.280 nan 0.000 0.487 241 T N 2.342 116.792 114.554 -0.173 0.000 2.821 241 T HA 0.633 5.011 4.350 0.046 0.000 0.306 241 T C -0.275 174.339 174.700 -0.143 0.000 1.313 241 T CA 0.160 62.169 62.100 -0.150 0.000 1.012 241 T CB 1.023 69.874 68.868 -0.028 0.000 1.298 241 T HN 0.581 nan 8.240 nan 0.000 0.502 242 A N 0.924 123.703 122.820 -0.069 0.000 1.780 242 A HA 0.393 4.741 4.320 0.046 0.000 0.208 242 A C -0.172 177.454 177.584 0.069 0.000 1.761 242 A CA -0.288 51.736 52.037 -0.022 0.000 1.183 242 A CB -0.588 18.390 19.000 -0.037 0.000 1.162 242 A HN 0.719 nan 8.150 nan 0.000 0.472 243 W N 3.299 124.542 121.300 -0.094 0.000 2.210 243 W HA 0.387 5.074 4.660 0.045 0.000 0.330 243 W C -0.123 176.347 176.519 -0.081 0.000 1.334 243 W CA 0.589 57.891 57.345 -0.073 0.000 1.227 243 W CB 0.150 29.567 29.460 -0.071 0.000 1.178 243 W HN 0.419 nan 8.180 nan 0.000 0.560 244 E N 5.426 125.329 120.200 -0.495 0.000 2.202 244 E HA -0.229 4.148 4.350 0.046 0.000 0.169 244 E C -1.489 174.900 176.600 -0.351 0.000 1.536 244 E CA 0.900 56.975 56.400 -0.541 0.000 0.664 244 E CB -0.758 28.340 29.700 -1.003 0.000 1.064 244 E HN 0.474 nan 8.360 nan 0.000 0.327 245 P HA -0.138 nan 4.420 nan 0.000 0.230 245 P C 1.194 178.410 177.300 -0.140 0.000 1.158 245 P CA 1.174 64.188 63.100 -0.143 0.000 0.769 245 P CB 0.104 31.757 31.700 -0.079 0.000 0.807 246 S N -0.874 114.755 115.700 -0.119 0.000 2.515 246 S HA -0.024 4.474 4.470 0.046 0.000 0.231 246 S C 1.121 175.682 174.600 -0.065 0.000 0.987 246 S CA -0.145 58.023 58.200 -0.053 0.000 0.936 246 S CB -0.839 62.374 63.200 0.022 0.000 0.766 246 S HN 0.131 nan 8.310 nan 0.000 0.528 247 R N 2.772 123.130 120.500 -0.237 0.000 2.458 247 R HA 0.136 4.504 4.340 0.046 0.000 0.303 247 R C -1.459 174.681 176.300 -0.267 0.000 1.013 247 R CA -1.046 54.851 56.100 -0.339 0.000 1.026 247 R CB 0.027 29.992 30.300 -0.559 0.000 0.948 247 R HN 0.292 nan 8.270 nan 0.000 0.417 248 P HA -0.148 nan 4.420 nan 0.000 0.220 248 P C -0.230 176.673 177.300 -0.663 0.000 1.148 248 P CA 1.326 64.235 63.100 -0.318 0.000 0.803 248 P CB 0.292 31.886 31.700 -0.178 0.000 0.782 249 F N 1.788 121.511 119.950 -0.378 0.000 2.564 249 F HA 0.332 4.888 4.527 0.048 0.000 0.361 249 F C -2.089 173.397 175.800 -0.523 0.000 1.161 249 F CA -2.615 55.085 58.000 -0.499 0.000 1.198 249 F CB 1.348 40.151 39.000 -0.327 0.000 1.424 249 F HN -0.153 nan 8.300 nan 0.000 0.517 250 P HA 0.094 nan 4.420 nan 0.000 0.226 250 P C -0.652 176.522 177.300 -0.209 0.000 1.783 250 P CA 0.235 63.099 63.100 -0.393 0.000 0.980 250 P CB 0.337 31.789 31.700 -0.412 0.000 1.967 251 V N -1.211 118.663 119.914 -0.067 0.000 2.789 251 V HA 0.538 4.685 4.120 0.046 0.000 0.311 251 V C -0.409 175.793 176.094 0.180 0.000 1.073 251 V CA -1.315 61.041 62.300 0.094 0.000 0.921 251 V CB 2.054 33.973 31.823 0.160 0.000 1.009 251 V HN 0.010 nan 8.190 nan 0.000 0.426 252 D N 2.944 123.458 120.400 0.190 0.000 2.368 252 D HA 0.167 4.835 4.640 0.046 0.000 0.240 252 D C 1.071 177.542 176.300 0.284 0.000 1.169 252 D CA 0.016 54.136 54.000 0.201 0.000 0.906 252 D CB 1.409 42.286 40.800 0.129 0.000 1.187 252 D HN 0.750 nan 8.370 nan 0.000 0.435 253 M N 3.125 122.878 119.600 0.256 0.000 2.143 253 M HA -0.167 4.341 4.480 0.046 0.000 0.258 253 M C 1.527 177.811 176.300 -0.027 0.000 1.071 253 M CA 2.173 57.581 55.300 0.180 0.000 1.088 253 M CB -0.516 32.150 32.600 0.111 0.000 1.360 253 M HN 0.493 nan 8.290 nan 0.000 0.404 254 A N -1.253 121.662 122.820 0.160 0.000 2.235 254 A HA 0.328 4.676 4.320 0.046 0.000 0.208 254 A C 1.919 179.782 177.584 0.465 0.000 1.172 254 A CA 0.822 53.048 52.037 0.316 0.000 0.786 254 A CB -1.182 18.062 19.000 0.407 0.000 0.804 254 A HN 0.601 nan 8.150 nan 0.000 0.479 255 G N -0.573 108.344 108.800 0.195 0.000 3.233 255 G HA2 0.424 4.412 3.960 0.046 0.000 0.227 255 G HA3 0.424 4.412 3.960 0.046 0.000 0.227 255 G C 0.056 174.549 174.900 -0.679 0.000 1.175 255 G CA 0.350 45.387 45.100 -0.105 0.000 0.781 255 G HN 0.645 nan 8.290 nan 0.000 0.542 256 F N -2.417 117.275 119.950 -0.429 0.000 2.741 256 F HA 0.838 5.389 4.527 0.039 0.000 0.313 256 F C -0.805 175.038 175.800 0.072 0.000 1.153 256 F CA -1.949 55.694 58.000 -0.594 0.000 0.931 256 F CB 1.132 40.008 39.000 -0.206 0.000 1.335 256 F HN 0.133 nan 8.300 nan 0.000 0.460 257 A N 1.005 124.041 122.820 0.360 0.000 2.539 257 A HA 0.846 5.194 4.320 0.046 0.000 0.296 257 A C -2.074 175.791 177.584 0.468 0.000 1.073 257 A CA -0.878 51.460 52.037 0.501 0.000 0.700 257 A CB 1.799 21.120 19.000 0.534 0.000 1.296 257 A HN 1.086 nan 8.150 nan 0.000 0.405 258 V N 0.888 121.035 119.914 0.389 0.000 2.604 258 V HA 0.682 4.829 4.120 0.046 0.000 0.305 258 V C 0.672 176.885 176.094 0.199 0.000 1.043 258 V CA -0.433 62.041 62.300 0.290 0.000 0.888 258 V CB 1.571 33.586 31.823 0.319 0.000 0.995 258 V HN 1.463 nan 8.190 nan 0.000 0.429 259 A N 3.243 126.158 122.820 0.158 0.000 2.488 259 A HA 0.348 4.695 4.320 0.046 0.000 0.249 259 A C 1.030 178.669 177.584 0.091 0.000 1.083 259 A CA -0.103 52.007 52.037 0.121 0.000 0.768 259 A CB 0.088 19.150 19.000 0.104 0.000 1.017 259 A HN 0.960 nan 8.150 nan 0.000 0.496 260 L N 4.608 125.875 121.223 0.074 0.000 2.013 260 L HA -0.068 4.300 4.340 0.046 0.000 0.212 260 L C -0.772 176.100 176.870 0.005 0.000 1.073 260 L CA 2.537 57.388 54.840 0.019 0.000 0.753 260 L CB -1.319 40.726 42.059 -0.024 0.000 0.890 260 L HN 0.520 nan 8.230 nan 0.000 0.432 261 P HA -0.168 nan 4.420 nan 0.000 0.216 261 P C 1.924 179.233 177.300 0.015 0.000 1.150 261 P CA 1.063 64.169 63.100 0.010 0.000 0.837 261 P CB -0.084 31.630 31.700 0.023 0.000 0.786 262 L N -1.114 120.128 121.223 0.033 0.000 2.093 262 L HA -0.109 4.259 4.340 0.046 0.000 0.208 262 L C 2.115 178.999 176.870 0.024 0.000 1.085 262 L CA 1.702 56.562 54.840 0.034 0.000 0.755 262 L CB -1.260 40.830 42.059 0.052 0.000 0.904 262 L HN -0.102 nan 8.230 nan 0.000 0.435 263 L N -1.427 119.813 121.223 0.029 0.000 2.056 263 L HA -0.207 4.160 4.340 0.046 0.000 0.207 263 L C 2.390 179.257 176.870 -0.005 0.000 1.078 263 L CA 1.092 55.945 54.840 0.022 0.000 0.749 263 L CB -0.428 41.660 42.059 0.048 0.000 0.901 263 L HN 0.283 nan 8.230 nan 0.000 0.433 264 L N -0.636 120.576 121.223 -0.017 0.000 2.217 264 L HA -0.181 4.187 4.340 0.046 0.000 0.211 264 L C 1.923 178.778 176.870 -0.024 0.000 1.107 264 L CA 0.989 55.809 54.840 -0.033 0.000 0.783 264 L CB -0.466 41.564 42.059 -0.048 0.000 0.919 264 L HN 0.262 nan 8.230 nan 0.000 0.442 265 D N -0.059 120.334 120.400 -0.012 0.000 2.347 265 D HA -0.084 4.583 4.640 0.046 0.000 0.213 265 D C 0.636 176.932 176.300 -0.008 0.000 0.985 265 D CA 0.713 54.708 54.000 -0.007 0.000 0.879 265 D CB 0.385 41.187 40.800 0.003 0.000 0.919 265 D HN -0.089 nan 8.370 nan 0.000 0.526 266 K N 0.943 121.336 120.400 -0.013 0.000 2.682 266 K HA 0.190 4.538 4.320 0.046 0.000 0.189 266 K C -2.022 174.549 176.600 -0.049 0.000 1.062 266 K CA -1.588 54.687 56.287 -0.020 0.000 0.997 266 K CB 1.508 34.003 32.500 -0.008 0.000 1.405 266 K HN 0.127 nan 8.250 nan 0.000 0.588 267 P HA -0.184 nan 4.420 nan 0.000 0.217 267 P C 0.454 177.698 177.300 -0.094 0.000 1.148 267 P CA 1.223 64.288 63.100 -0.058 0.000 0.828 267 P CB 0.388 32.062 31.700 -0.044 0.000 0.783 268 N N 0.189 118.812 118.700 -0.128 0.000 2.457 268 N HA 0.018 4.786 4.740 0.046 0.000 0.180 268 N C 0.883 176.152 175.510 -0.401 0.000 1.050 268 N CA 0.344 53.261 53.050 -0.221 0.000 0.906 268 N CB -0.435 37.928 38.487 -0.207 0.000 0.968 268 N HN 0.131 nan 8.380 nan 0.000 0.445 269 A N 1.767 124.394 122.820 -0.322 0.000 2.476 269 A HA 0.208 4.556 4.320 0.046 0.000 0.275 269 A C 0.473 177.885 177.584 -0.286 0.000 1.133 269 A CA 0.048 51.879 52.037 -0.344 0.000 0.797 269 A CB -0.311 18.596 19.000 -0.153 0.000 1.081 269 A HN 0.409 nan 8.150 nan 0.000 0.510 270 Q N 1.509 121.100 119.800 -0.349 0.000 2.685 270 Q HA 0.655 5.023 4.340 0.046 0.000 0.301 270 Q C -1.488 174.317 176.000 -0.324 0.000 0.924 270 Q CA -0.911 54.721 55.803 -0.286 0.000 0.755 270 Q CB 0.727 29.396 28.738 -0.114 0.000 1.470 270 Q HN 0.367 nan 8.270 nan 0.000 0.434 271 F N 1.200 121.108 119.950 -0.070 0.000 2.412 271 F HA 0.267 4.820 4.527 0.044 0.000 0.348 271 F C 0.394 176.181 175.800 -0.021 0.000 1.102 271 F CA -0.078 57.887 58.000 -0.059 0.000 1.196 271 F CB 0.918 39.861 39.000 -0.095 0.000 1.144 271 F HN 0.504 nan 8.300 nan 0.000 0.541 272 D N 1.337 121.844 120.400 0.178 0.000 2.359 272 D HA 0.091 4.759 4.640 0.046 0.000 0.230 272 D C 0.899 177.266 176.300 0.110 0.000 1.118 272 D CA -0.145 53.924 54.000 0.114 0.000 0.844 272 D CB 1.207 42.062 40.800 0.092 0.000 1.059 272 D HN 0.503 nan 8.370 nan 0.000 0.493 273 S N 1.379 117.132 115.700 0.089 0.000 2.507 273 S HA -0.154 4.344 4.470 0.046 0.000 0.235 273 S C 1.582 176.226 174.600 0.072 0.000 0.988 273 S CA 1.124 59.368 58.200 0.074 0.000 0.944 273 S CB -0.419 62.817 63.200 0.059 0.000 0.762 273 S HN 0.532 nan 8.310 nan 0.000 0.526 274 T N -1.074 113.518 114.554 0.063 0.000 3.086 274 T HA 0.578 4.956 4.350 0.046 0.000 0.250 274 T C 0.599 175.314 174.700 0.025 0.000 1.074 274 T CA 0.093 62.222 62.100 0.049 0.000 0.988 274 T CB -0.188 68.701 68.868 0.034 0.000 0.988 274 T HN 0.508 nan 8.240 nan 0.000 0.530 275 A N 2.751 125.596 122.820 0.042 0.000 2.407 275 A HA 0.598 4.945 4.320 0.046 0.000 0.248 275 A C -2.183 175.415 177.584 0.025 0.000 1.082 275 A CA -1.399 50.654 52.037 0.027 0.000 0.785 275 A CB -0.231 18.817 19.000 0.080 0.000 1.020 275 A HN 0.304 nan 8.150 nan 0.000 0.489 276 P HA 0.113 nan 4.420 nan 0.000 0.269 276 P C 0.234 177.599 177.300 0.107 0.000 1.217 276 P CA -0.399 62.681 63.100 -0.032 0.000 0.783 276 P CB 0.311 31.872 31.700 -0.233 0.000 0.898 277 R N 1.579 122.157 120.500 0.131 0.000 2.480 277 R HA 0.307 4.675 4.340 0.046 0.000 0.303 277 R C 1.490 177.887 176.300 0.162 0.000 0.985 277 R CA 1.151 57.380 56.100 0.215 0.000 1.051 277 R CB -1.713 28.764 30.300 0.295 0.000 0.935 277 R HN 0.960 nan 8.270 nan 0.000 0.410 278 G N 2.812 111.716 108.800 0.173 0.000 2.234 278 G HA2 -0.239 3.748 3.960 0.046 0.000 0.235 278 G HA3 -0.239 3.748 3.960 0.046 0.000 0.235 278 G C 0.635 175.389 174.900 -0.243 0.000 0.997 278 G CA 0.379 45.376 45.100 -0.172 0.000 0.623 278 G HN 0.769 nan 8.290 nan 0.000 0.514 279 H N -0.145 118.868 119.070 -0.096 0.000 2.520 279 H HA 0.311 4.894 4.556 0.046 0.000 0.284 279 H C 2.244 177.583 175.328 0.017 0.000 1.037 279 H CA 0.363 56.373 56.048 -0.064 0.000 1.168 279 H CB 0.604 30.318 29.762 -0.080 0.000 1.497 279 H HN 0.320 nan 8.280 nan 0.000 0.547 280 L N 1.516 122.827 121.223 0.146 0.000 2.017 280 L HA -0.141 4.226 4.340 0.046 0.000 0.208 280 L C 1.851 178.867 176.870 0.244 0.000 1.073 280 L CA 1.793 56.746 54.840 0.188 0.000 0.745 280 L CB -0.131 42.016 42.059 0.147 0.000 0.894 280 L HN 0.051 nan 8.230 nan 0.000 0.432 281 E N -0.722 119.593 120.200 0.192 0.000 2.077 281 E HA -0.161 4.217 4.350 0.046 0.000 0.193 281 E C 2.259 178.804 176.600 -0.092 0.000 0.989 281 E CA 1.550 58.051 56.400 0.169 0.000 0.800 281 E CB -0.413 29.400 29.700 0.188 0.000 0.746 281 E HN 0.407 nan 8.360 nan 0.000 0.452 282 S N 0.269 115.936 115.700 -0.056 0.000 2.399 282 S HA -0.172 4.325 4.470 0.046 0.000 0.231 282 S C 2.017 176.561 174.600 -0.094 0.000 1.022 282 S CA 1.124 59.285 58.200 -0.065 0.000 0.983 282 S CB -0.412 62.844 63.200 0.094 0.000 0.803 282 S HN 0.450 nan 8.310 nan 0.000 0.480 283 S N 1.330 117.024 115.700 -0.010 0.000 2.419 283 S HA -0.052 4.446 4.470 0.046 0.000 0.233 283 S C 1.721 176.308 174.600 -0.021 0.000 1.016 283 S CA 0.971 59.180 58.200 0.016 0.000 0.974 283 S CB -0.313 62.941 63.200 0.090 0.000 0.786 283 S HN 0.413 nan 8.310 nan 0.000 0.492 284 L N 0.724 121.820 121.223 -0.211 0.000 2.185 284 L HA 0.408 4.775 4.340 0.046 0.000 0.198 284 L C 2.246 178.926 176.870 -0.317 0.000 1.079 284 L CA 1.036 55.651 54.840 -0.375 0.000 0.780 284 L CB -0.568 40.934 42.059 -0.928 0.000 0.955 284 L HN 0.271 nan 8.230 nan 0.000 0.462 285 L N -0.323 120.556 121.223 -0.574 0.000 2.129 285 L HA -0.213 4.155 4.340 0.046 0.000 0.212 285 L C 2.440 178.932 176.870 -0.630 0.000 1.087 285 L CA 1.342 55.676 54.840 -0.843 0.000 0.757 285 L CB -0.791 40.244 42.059 -1.707 0.000 0.896 285 L HN 0.285 nan 8.230 nan 0.000 0.434 286 S N -1.399 114.055 115.700 -0.410 0.000 2.442 286 S HA -0.180 4.318 4.470 0.046 0.000 0.236 286 S C 1.533 176.004 174.600 -0.216 0.000 1.007 286 S CA 1.031 59.142 58.200 -0.148 0.000 0.965 286 S CB -0.362 62.748 63.200 -0.150 0.000 0.773 286 S HN 0.560 nan 8.310 nan 0.000 0.504 287 H N -0.189 118.810 119.070 -0.119 0.000 2.548 287 H HA 0.310 4.892 4.556 0.045 0.000 0.265 287 H C 1.537 176.820 175.328 -0.075 0.000 0.969 287 H CA 0.478 56.475 56.048 -0.084 0.000 1.155 287 H CB 0.173 29.873 29.762 -0.102 0.000 1.394 287 H HN 0.273 nan 8.280 nan 0.000 0.570 288 L N -0.653 120.563 121.223 -0.011 0.000 2.445 288 L HA 0.227 4.595 4.340 0.046 0.000 0.207 288 L C 0.212 177.089 176.870 0.012 0.000 1.053 288 L CA -0.060 54.770 54.840 -0.016 0.000 0.841 288 L CB 0.571 42.589 42.059 -0.068 0.000 1.074 288 L HN 0.107 nan 8.230 nan 0.000 0.479 289 V N -5.509 114.424 119.914 0.031 0.000 3.230 289 V HA 0.528 4.675 4.120 0.046 0.000 0.302 289 V C -1.939 174.303 176.094 0.248 0.000 1.421 289 V CA -1.133 61.236 62.300 0.116 0.000 1.065 289 V CB 2.168 34.069 31.823 0.129 0.000 1.097 289 V HN -0.148 nan 8.190 nan 0.000 0.460 290 D N 1.859 122.373 120.400 0.190 0.000 2.181 290 D HA 0.487 5.154 4.640 0.046 0.000 0.248 290 D C -1.795 174.571 176.300 0.109 0.000 1.020 290 D CA -1.533 52.547 54.000 0.133 0.000 0.891 290 D CB 2.286 43.112 40.800 0.043 0.000 1.187 290 D HN 0.493 nan 8.370 nan 0.000 0.443 291 P HA -0.223 nan 4.420 nan 0.000 0.218 291 P C 1.051 178.361 177.300 0.017 0.000 1.146 291 P CA 1.490 64.510 63.100 -0.133 0.000 0.813 291 P CB 0.234 31.746 31.700 -0.313 0.000 0.778 292 K N -0.482 119.912 120.400 -0.010 0.000 2.283 292 K HA -0.091 4.257 4.320 0.046 0.000 0.202 292 K C 0.889 177.500 176.600 0.019 0.000 1.048 292 K CA 1.285 57.565 56.287 -0.012 0.000 0.948 292 K CB -0.551 31.939 32.500 -0.017 0.000 0.742 292 K HN -0.005 nan 8.250 nan 0.000 0.458 293 D N 1.136 121.568 120.400 0.054 0.000 2.328 293 D HA 0.118 4.785 4.640 0.046 0.000 0.221 293 D C 0.134 176.489 176.300 0.093 0.000 1.072 293 D CA 0.066 54.107 54.000 0.068 0.000 0.850 293 D CB 0.082 40.926 40.800 0.073 0.000 0.922 293 D HN 0.189 nan 8.370 nan 0.000 0.516 294 L N 1.261 122.549 121.223 0.109 0.000 2.453 294 L HA 0.070 4.438 4.340 0.046 0.000 0.272 294 L C 0.704 177.634 176.870 0.100 0.000 1.182 294 L CA 0.223 55.142 54.840 0.132 0.000 0.858 294 L CB 0.562 42.723 42.059 0.169 0.000 1.120 294 L HN -0.238 nan 8.230 nan 0.000 0.474 295 E N 5.449 125.721 120.200 0.121 0.000 2.044 295 E HA 0.175 4.552 4.350 0.046 0.000 0.282 295 E C -2.207 174.482 176.600 0.147 0.000 1.031 295 E CA -1.769 54.707 56.400 0.127 0.000 0.824 295 E CB 0.570 30.362 29.700 0.154 0.000 1.076 295 E HN 0.297 nan 8.360 nan 0.000 0.395 296 P HA 0.082 nan 4.420 nan 0.000 0.276 296 P C -0.561 176.838 177.300 0.165 0.000 1.253 296 P CA -0.164 63.013 63.100 0.129 0.000 0.766 296 P CB 1.043 32.784 31.700 0.068 0.000 0.845 297 R N 2.671 123.325 120.500 0.256 0.000 3.112 297 R HA 0.666 5.034 4.340 0.046 0.000 0.227 297 R C 0.179 176.582 176.300 0.171 0.000 1.519 297 R CA -0.912 55.328 56.100 0.234 0.000 1.051 297 R CB -0.454 30.057 30.300 0.351 0.000 1.652 297 R HN 0.497 nan 8.270 nan 0.000 0.517 298 A N 0.058 122.922 122.820 0.073 0.000 2.667 298 A HA -0.025 4.322 4.320 0.046 0.000 0.298 298 A C 0.593 178.177 177.584 0.001 0.000 1.483 298 A CA 1.317 53.355 52.037 0.001 0.000 0.738 298 A CB -2.063 16.947 19.000 0.016 0.000 1.067 298 A HN 1.843 nan 8.150 nan 0.000 0.451 299 A N -0.092 122.728 122.820 -0.000 0.000 2.578 299 A HA -0.011 4.337 4.320 0.046 0.000 0.298 299 A C 0.949 178.534 177.584 0.001 0.000 1.472 299 A CA 1.278 53.309 52.037 -0.009 0.000 0.734 299 A CB -2.037 16.948 19.000 -0.026 0.000 1.091 299 A HN 2.319 nan 8.150 nan 0.000 0.426 300 N N -2.468 116.245 118.700 0.022 0.000 2.727 300 N HA -0.236 4.532 4.740 0.046 0.000 0.249 300 N C 0.510 176.036 175.510 0.027 0.000 1.048 300 N CA 1.476 54.541 53.050 0.026 0.000 0.714 300 N CB -2.235 36.257 38.487 0.008 0.000 0.959 300 N HN 1.809 nan 8.380 nan 0.000 0.544 301 C N -2.088 117.242 119.300 0.050 0.000 4.454 301 C HA -0.157 4.331 4.460 0.046 0.000 0.301 301 C C 1.654 176.628 174.990 -0.026 0.000 1.366 301 C CA 1.179 60.227 59.018 0.051 0.000 2.016 301 C CB -2.812 24.977 27.740 0.081 0.000 1.253 301 C HN 0.769 nan 8.230 nan 0.000 0.770 302 T N -3.938 110.579 114.554 -0.063 0.000 3.040 302 T HA 0.270 4.647 4.350 0.046 0.000 0.266 302 T C 0.285 174.880 174.700 -0.174 0.000 1.005 302 T CA -0.032 61.996 62.100 -0.120 0.000 0.906 302 T CB 0.397 69.224 68.868 -0.068 0.000 1.082 302 T HN 0.672 nan 8.240 nan 0.000 0.531 303 R N 0.795 121.204 120.500 -0.151 0.000 2.494 303 R HA 0.665 5.032 4.340 0.046 0.000 0.305 303 R C -1.467 174.702 176.300 -0.218 0.000 0.959 303 R CA -0.746 55.256 56.100 -0.163 0.000 0.864 303 R CB 2.550 32.786 30.300 -0.106 0.000 1.159 303 R HN 0.045 nan 8.270 nan 0.000 0.446 304 V N 5.617 125.364 119.914 -0.278 0.000 2.348 304 V HA 0.165 4.312 4.120 0.046 0.000 0.270 304 V C 0.734 176.497 176.094 -0.551 0.000 1.037 304 V CA -0.062 61.999 62.300 -0.399 0.000 0.872 304 V CB 0.994 32.573 31.823 -0.406 0.000 1.002 304 V HN 0.720 nan 8.190 nan 0.000 0.464 305 L N 5.347 126.229 121.223 -0.569 0.000 2.808 305 L HA 0.452 4.820 4.340 0.046 0.000 0.246 305 L C 0.066 176.520 176.870 -0.694 0.000 1.153 305 L CA 0.320 54.826 54.840 -0.558 0.000 0.956 305 L CB 1.085 42.919 42.059 -0.375 0.000 1.270 305 L HN 0.494 nan 8.230 nan 0.000 0.528 306 V N -0.744 118.608 119.914 -0.936 0.000 3.012 306 V HA 0.518 4.666 4.120 0.046 0.000 0.307 306 V C -1.888 173.854 176.094 -0.588 0.000 1.166 306 V CA -0.340 61.672 62.300 -0.479 0.000 0.974 306 V CB 2.796 34.606 31.823 -0.023 0.000 1.040 306 V HN 0.146 nan 8.190 nan 0.000 0.428 307 W N 4.496 125.784 121.300 -0.021 0.000 2.883 307 W HA 0.404 5.093 4.660 0.047 0.000 0.335 307 W C -0.143 176.379 176.519 0.005 0.000 1.083 307 W CA -0.709 56.653 57.345 0.028 0.000 1.233 307 W CB 1.590 31.054 29.460 0.006 0.000 1.412 307 W HN 0.720 nan 8.180 nan 0.000 0.490 308 H N 3.076 122.253 119.070 0.178 0.000 2.983 308 H HA 0.063 4.646 4.556 0.045 0.000 0.222 308 H C 0.384 175.765 175.328 0.088 0.000 1.828 308 H CA 0.473 56.581 56.048 0.099 0.000 1.309 308 H CB -0.030 29.782 29.762 0.083 0.000 1.644 308 H HN 0.246 nan 8.280 nan 0.000 0.561 309 T N 0.241 114.799 114.554 0.006 0.000 2.898 309 T HA 0.349 4.727 4.350 0.046 0.000 0.301 309 T C 0.425 175.062 174.700 -0.106 0.000 1.049 309 T CA -0.620 61.469 62.100 -0.018 0.000 1.095 309 T CB 1.656 70.511 68.868 -0.021 0.000 0.976 309 T HN 0.477 nan 8.240 nan 0.000 0.539 310 R N 0.639 121.108 120.500 -0.052 0.000 2.686 310 R HA 0.519 4.886 4.340 0.046 0.000 0.283 310 R C -0.648 175.639 176.300 -0.023 0.000 0.978 310 R CA -0.792 55.279 56.100 -0.049 0.000 0.897 310 R CB 2.261 32.548 30.300 -0.021 0.000 1.192 310 R HN 0.687 nan 8.270 nan 0.000 0.457 311 T N 1.859 116.403 114.554 -0.017 0.000 2.837 311 T HA 0.164 4.542 4.350 0.046 0.000 0.285 311 T C -0.155 174.542 174.700 -0.006 0.000 0.984 311 T CA -0.660 61.432 62.100 -0.014 0.000 1.049 311 T CB 1.092 69.951 68.868 -0.016 0.000 0.947 311 T HN 0.370 nan 8.240 nan 0.000 0.472 312 E N 1.941 122.136 120.200 -0.008 0.000 2.392 312 E HA 0.067 4.445 4.350 0.046 0.000 0.264 312 E C 0.174 176.772 176.600 -0.004 0.000 1.024 312 E CA -0.184 56.213 56.400 -0.004 0.000 0.903 312 E CB 0.820 30.516 29.700 -0.007 0.000 0.963 312 E HN 0.382 nan 8.360 nan 0.000 0.432 313 K N 4.148 124.549 120.400 0.001 0.000 2.379 313 K HA 0.125 4.472 4.320 0.046 0.000 0.284 313 K C -2.303 174.295 176.600 -0.004 0.000 1.044 313 K CA -1.447 54.841 56.287 0.001 0.000 0.974 313 K CB 0.341 32.847 32.500 0.009 0.000 0.962 313 K HN 0.133 nan 8.250 nan 0.000 0.474 314 P HA 0.014 nan 4.420 nan 0.000 0.268 314 P C -1.079 176.217 177.300 -0.007 0.000 1.205 314 P CA -0.074 63.020 63.100 -0.010 0.000 0.771 314 P CB 0.478 32.170 31.700 -0.014 0.000 0.858 315 K N 3.466 123.862 120.400 -0.006 0.000 2.339 315 K HA 0.226 4.574 4.320 0.046 0.000 0.286 315 K C 0.391 176.988 176.600 -0.005 0.000 1.050 315 K CA 0.139 56.423 56.287 -0.005 0.000 0.956 315 K CB 0.682 33.179 32.500 -0.005 0.000 0.990 315 K HN 0.435 nan 8.250 nan 0.000 0.475 316 M N 2.790 122.387 119.600 -0.004 0.000 2.596 316 M HA 0.039 4.546 4.480 0.046 0.000 0.364 316 M C 1.559 177.857 176.300 -0.003 0.000 1.158 316 M CA -0.091 55.206 55.300 -0.004 0.000 0.940 316 M CB -0.168 32.429 32.600 -0.004 0.000 1.388 316 M HN 0.603 nan 8.290 nan 0.000 0.522 317 K N 0.625 121.024 120.400 -0.003 0.000 2.009 317 K HA -0.187 4.161 4.320 0.046 0.000 0.210 317 K C 1.783 178.382 176.600 -0.003 0.000 1.049 317 K CA 1.893 58.178 56.287 -0.002 0.000 0.929 317 K CB -0.843 31.656 32.500 -0.002 0.000 0.714 317 K HN 0.359 nan 8.250 nan 0.000 0.440 318 Q N -0.222 119.576 119.800 -0.003 0.000 2.084 318 Q HA -0.113 4.255 4.340 0.046 0.000 0.202 318 Q C 2.243 178.240 176.000 -0.004 0.000 0.978 318 Q CA 1.868 57.669 55.803 -0.004 0.000 0.844 318 Q CB -0.198 28.538 28.738 -0.004 0.000 0.898 318 Q HN 0.783 nan 8.270 nan 0.000 0.426 319 E N 0.934 121.131 120.200 -0.004 0.000 2.085 319 E HA -0.216 4.162 4.350 0.046 0.000 0.194 319 E C 1.496 178.093 176.600 -0.004 0.000 0.994 319 E CA 1.588 57.985 56.400 -0.005 0.000 0.801 319 E CB -0.020 29.677 29.700 -0.006 0.000 0.743 319 E HN 0.451 nan 8.360 nan 0.000 0.453 320 E N -0.156 120.042 120.200 -0.003 0.000 2.085 320 E HA -0.231 4.147 4.350 0.046 0.000 0.194 320 E C 2.280 178.879 176.600 -0.002 0.000 0.994 320 E CA 1.387 57.786 56.400 -0.002 0.000 0.801 320 E CB -0.112 29.587 29.700 -0.001 0.000 0.743 320 E HN 0.435 nan 8.360 nan 0.000 0.453 321 Q N 0.368 120.166 119.800 -0.002 0.000 2.046 321 Q HA -0.103 4.265 4.340 0.046 0.000 0.200 321 Q C 2.424 178.423 176.000 -0.002 0.000 0.975 321 Q CA 0.913 56.715 55.803 -0.002 0.000 0.836 321 Q CB -0.115 28.622 28.738 -0.002 0.000 0.896 321 Q HN 0.312 nan 8.270 nan 0.000 0.428 322 L N 0.799 122.020 121.223 -0.003 0.000 2.127 322 L HA -0.251 4.116 4.340 0.046 0.000 0.211 322 L C 2.469 179.337 176.870 -0.003 0.000 1.089 322 L CA 1.247 56.085 54.840 -0.003 0.000 0.757 322 L CB -0.442 41.615 42.059 -0.004 0.000 0.899 322 L HN 0.350 nan 8.230 nan 0.000 0.434 323 Q N -0.228 119.571 119.800 -0.003 0.000 2.020 323 Q HA -0.210 4.158 4.340 0.046 0.000 0.202 323 Q C 2.338 178.337 176.000 -0.002 0.000 0.982 323 Q CA 1.465 57.266 55.803 -0.003 0.000 0.838 323 Q CB -0.158 28.578 28.738 -0.003 0.000 0.899 323 Q HN 0.458 nan 8.270 nan 0.000 0.423 324 R N 0.693 121.192 120.500 -0.002 0.000 2.117 324 R HA -0.201 4.167 4.340 0.046 0.000 0.243 324 R C 2.087 178.386 176.300 -0.002 0.000 1.143 324 R CA 1.517 57.616 56.100 -0.002 0.000 0.968 324 R CB -0.248 30.052 30.300 -0.001 0.000 0.863 324 R HN 0.406 nan 8.270 nan 0.000 0.444 325 Q N -0.674 119.125 119.800 -0.002 0.000 2.488 325 Q HA 0.024 4.392 4.340 0.046 0.000 0.211 325 Q C 0.843 176.841 176.000 -0.002 0.000 0.967 325 Q CA 0.619 56.421 55.803 -0.002 0.000 0.926 325 Q CB 0.571 29.307 28.738 -0.002 0.000 0.992 325 Q HN 0.630 nan 8.270 nan 0.000 0.506 326 G N 2.072 110.870 108.800 -0.002 0.000 2.132 326 G HA2 -0.304 3.684 3.960 0.046 0.000 0.234 326 G HA3 -0.304 3.684 3.960 0.046 0.000 0.234 326 G C 0.301 175.200 174.900 -0.003 0.000 0.989 326 G CA 0.344 45.442 45.100 -0.002 0.000 0.676 326 G HN 0.471 nan 8.290 nan 0.000 0.522 327 R N -0.348 120.151 120.500 -0.003 0.000 2.727 327 R HA 0.545 4.912 4.340 0.046 0.000 0.410 327 R C 0.876 177.174 176.300 -0.004 0.000 1.101 327 R CA -0.135 55.963 56.100 -0.003 0.000 1.045 327 R CB 0.218 30.516 30.300 -0.003 0.000 1.380 327 R HN 0.544 nan 8.270 nan 0.000 0.587 328 G N 0.593 109.391 108.800 -0.004 0.000 2.636 328 G HA2 0.112 4.100 3.960 0.046 0.000 0.246 328 G HA3 0.112 4.100 3.960 0.046 0.000 0.246 328 G C -0.299 174.597 174.900 -0.005 0.000 1.216 328 G CA -0.538 44.560 45.100 -0.005 0.000 0.854 328 G HN 0.283 nan 8.290 nan 0.000 0.572 329 S N 0.400 116.096 115.700 -0.006 0.000 2.575 329 S HA -0.015 4.483 4.470 0.046 0.000 0.295 329 S C 0.562 175.158 174.600 -0.007 0.000 1.267 329 S CA -0.119 58.077 58.200 -0.007 0.000 1.074 329 S CB 0.659 63.853 63.200 -0.008 0.000 0.829 329 S HN 0.694 nan 8.310 nan 0.000 0.497 330 D N 4.190 124.586 120.400 -0.007 0.000 2.661 330 D HA -0.043 4.624 4.640 0.046 0.000 0.244 330 D C -0.805 175.490 176.300 -0.008 0.000 1.196 330 D CA -1.363 52.633 54.000 -0.007 0.000 0.881 330 D CB 0.741 41.537 40.800 -0.007 0.000 1.141 330 D HN 0.240 nan 8.370 nan 0.000 0.530 331 P HA -0.098 nan 4.420 nan 0.000 0.225 331 P C 0.795 178.090 177.300 -0.008 0.000 1.148 331 P CA 0.568 63.664 63.100 -0.008 0.000 0.779 331 P CB 0.187 31.883 31.700 -0.006 0.000 0.780 332 A N -0.741 122.075 122.820 -0.007 0.000 2.206 332 A HA 0.071 4.418 4.320 0.046 0.000 0.211 332 A C 0.996 178.575 177.584 -0.009 0.000 1.158 332 A CA 0.381 52.414 52.037 -0.007 0.000 0.761 332 A CB -0.815 18.181 19.000 -0.006 0.000 0.801 332 A HN 0.120 nan 8.150 nan 0.000 0.473 333 I N 0.768 121.332 120.570 -0.010 0.000 2.306 333 I HA 0.175 4.372 4.170 0.046 0.000 0.288 333 I C 0.309 176.418 176.117 -0.014 0.000 1.036 333 I CA -0.630 60.663 61.300 -0.011 0.000 1.221 333 I CB 1.126 39.120 38.000 -0.011 0.000 1.385 333 I HN 0.274 nan 8.210 nan 0.000 0.472 334 E N 5.423 125.614 120.200 -0.015 0.000 2.384 334 E HA 0.359 4.737 4.350 0.046 0.000 0.266 334 E C -0.938 175.649 176.600 -0.021 0.000 1.012 334 E CA -0.085 56.303 56.400 -0.019 0.000 0.901 334 E CB 0.837 30.525 29.700 -0.020 0.000 0.967 334 E HN 0.399 nan 8.360 nan 0.000 0.435 335 V N 0.000 119.899 119.914 -0.024 0.000 2.409 335 V HA 0.000 4.148 4.120 0.046 0.000 0.244 335 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 335 V CB 0.000 31.808 31.823 -0.024 0.000 1.184 335 V HN 0.000 nan 8.190 nan 0.000 0.556