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 2jhk_1_F DATA FIRST_RESID 81 DATA SEQUENCE ScATGPRNcK DLLDRGHFLS GWHTIYLPDc RPLTVLcDMD TDGGGWTVFQ DATA SEQUENCE RRMDGSVDFY RDWAAYKQGF GSQLGEFWLG NDNIHALTAQ GSSELRTDLV DATA SEQUENCE DFEGNHQFAK YKSFKVADEA EKYKLVLGAF VGGSAGNSLT GHNNNFFSTK DATA SEQUENCE DQDNDVSSSN cAEKFQGAWW YADcHASNLN GLYLMGPHES YANGINWSAA DATA SEQUENCE KGYKYSYKVS EMKVRPA 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 81 S HA 0.000 nan 4.470 nan 0.000 0.327 81 S C 0.000 174.208 174.600 -0.654 0.000 1.055 81 S CA 0.000 58.047 58.200 -0.255 0.000 1.107 81 S CB 0.000 63.105 63.200 -0.158 0.000 0.593 82 c N 1.516 119.637 118.600 -0.799 0.000 2.413 82 c HA 0.076 4.653 4.570 0.011 0.000 0.276 82 c C 3.084 176.905 174.090 -0.448 0.000 1.248 82 c CA 2.076 57.854 56.329 -0.918 0.000 1.742 82 c CB -1.951 40.310 42.510 -0.414 0.000 2.017 82 c HN 1.122 nan 8.230 nan 0.000 0.481 83 A N -0.179 122.477 122.820 -0.272 0.000 1.972 83 A HA -0.145 4.181 4.320 0.011 0.000 0.219 83 A C 2.263 179.768 177.584 -0.133 0.000 1.169 83 A CA 2.665 54.609 52.037 -0.156 0.000 0.635 83 A CB -0.964 17.971 19.000 -0.109 0.000 0.810 83 A HN 0.847 nan 8.150 nan 0.000 0.446 84 T N -4.018 110.444 114.554 -0.154 0.000 3.010 84 T HA 0.425 4.782 4.350 0.011 0.000 0.257 84 T C 0.907 175.560 174.700 -0.077 0.000 1.020 84 T CA 0.508 62.551 62.100 -0.094 0.000 0.938 84 T CB 0.025 68.853 68.868 -0.066 0.000 1.049 84 T HN 0.448 nan 8.240 nan 0.000 0.522 85 G N 2.864 111.579 108.800 -0.141 0.000 2.562 85 G HA2 0.577 4.543 3.960 0.011 0.000 0.275 85 G HA3 0.577 4.543 3.960 0.011 0.000 0.275 85 G C -2.714 172.244 174.900 0.097 0.000 1.196 85 G CA -1.561 43.547 45.100 0.013 0.000 0.908 85 G HN 0.191 nan 8.290 nan 0.000 0.524 86 P HA 0.252 nan 4.420 nan 0.000 0.275 86 P C -0.087 177.274 177.300 0.102 0.000 1.228 86 P CA -0.347 62.793 63.100 0.067 0.000 0.786 86 P CB 1.758 33.455 31.700 -0.006 0.000 0.927 87 R N 1.225 121.747 120.500 0.036 0.000 2.265 87 R HA 0.140 4.487 4.340 0.011 0.000 0.194 87 R C 0.386 176.682 176.300 -0.008 0.000 0.931 87 R CA 0.376 56.496 56.100 0.032 0.000 1.032 87 R CB -0.141 30.166 30.300 0.011 0.000 0.980 87 R HN 0.666 nan 8.270 nan 0.000 0.497 88 N N -3.097 115.580 118.700 -0.038 0.000 3.339 88 N HA 0.039 4.785 4.740 0.011 0.000 0.275 88 N C -0.231 175.215 175.510 -0.108 0.000 1.514 88 N CA -0.767 52.245 53.050 -0.063 0.000 0.879 88 N CB 0.129 38.583 38.487 -0.055 0.000 1.557 88 N HN -0.225 nan 8.380 nan 0.000 0.524 89 c N -1.020 117.506 118.600 -0.123 0.000 2.468 89 c HA 0.129 4.705 4.570 0.011 0.000 0.277 89 c C 2.269 176.245 174.090 -0.191 0.000 1.400 89 c CA 0.888 57.109 56.329 -0.179 0.000 1.770 89 c CB -1.212 41.210 42.510 -0.147 0.000 1.905 89 c HN 0.840 nan 8.230 nan 0.000 0.519 90 K N 1.815 122.111 120.400 -0.173 0.000 2.057 90 K HA -0.105 4.221 4.320 0.011 0.000 0.206 90 K C 1.431 177.942 176.600 -0.149 0.000 1.050 90 K CA 1.741 57.919 56.287 -0.181 0.000 0.935 90 K CB -0.449 31.939 32.500 -0.188 0.000 0.715 90 K HN 0.304 nan 8.250 nan 0.000 0.439 91 D N 0.337 120.662 120.400 -0.124 0.000 2.123 91 D HA -0.164 4.482 4.640 0.011 0.000 0.196 91 D C 1.876 178.108 176.300 -0.112 0.000 0.992 91 D CA 1.252 55.193 54.000 -0.098 0.000 0.833 91 D CB -0.144 40.615 40.800 -0.069 0.000 0.954 91 D HN 0.197 nan 8.370 nan 0.000 0.455 92 L N -0.023 121.100 121.223 -0.167 0.000 2.056 92 L HA -0.148 4.199 4.340 0.011 0.000 0.207 92 L C 2.370 179.142 176.870 -0.163 0.000 1.078 92 L CA 0.410 55.121 54.840 -0.214 0.000 0.749 92 L CB -0.322 41.452 42.059 -0.476 0.000 0.901 92 L HN 0.073 nan 8.230 nan 0.000 0.433 93 L N -0.059 121.036 121.223 -0.213 0.000 2.042 93 L HA -0.252 4.095 4.340 0.011 0.000 0.210 93 L C 2.006 178.725 176.870 -0.253 0.000 1.076 93 L CA 1.913 56.604 54.840 -0.248 0.000 0.749 93 L CB -0.705 41.242 42.059 -0.186 0.000 0.893 93 L HN 0.225 nan 8.230 nan 0.000 0.432 94 D N -0.361 119.943 120.400 -0.160 0.000 2.221 94 D HA -0.165 4.481 4.640 0.011 0.000 0.204 94 D C 2.066 178.299 176.300 -0.112 0.000 0.982 94 D CA 1.109 55.041 54.000 -0.114 0.000 0.857 94 D CB -0.104 40.647 40.800 -0.082 0.000 0.934 94 D HN 0.398 nan 8.370 nan 0.000 0.475 95 R N -0.591 119.846 120.500 -0.105 0.000 2.310 95 R HA 0.252 4.598 4.340 0.011 0.000 0.202 95 R C 1.087 177.278 176.300 -0.181 0.000 0.933 95 R CA 0.500 56.558 56.100 -0.071 0.000 1.054 95 R CB 0.410 30.730 30.300 0.034 0.000 0.985 95 R HN 0.109 nan 8.270 nan 0.000 0.489 96 G N 0.886 109.451 108.800 -0.391 0.000 2.142 96 G HA2 -0.261 3.706 3.960 0.011 0.000 0.225 96 G HA3 -0.261 3.706 3.960 0.011 0.000 0.225 96 G C -0.751 173.626 174.900 -0.872 0.000 1.015 96 G CA -0.426 44.221 45.100 -0.756 0.000 0.716 96 G HN 0.458 nan 8.290 nan 0.000 0.508 97 H N -0.528 118.169 119.070 -0.622 0.000 2.820 97 H HA 0.525 5.088 4.556 0.011 0.000 0.278 97 H C 0.724 175.802 175.328 -0.416 0.000 1.142 97 H CA -0.329 55.499 56.048 -0.367 0.000 1.346 97 H CB 0.246 29.839 29.762 -0.282 0.000 1.438 97 H HN 0.194 nan 8.280 nan 0.000 0.473 98 F N 1.260 121.243 119.950 0.056 0.000 2.714 98 F HA 0.164 4.698 4.527 0.011 0.000 0.294 98 F C 0.383 176.207 175.800 0.040 0.000 1.120 98 F CA -0.043 57.973 58.000 0.027 0.000 1.398 98 F CB 0.400 39.402 39.000 0.002 0.000 1.120 98 F HN 0.275 nan 8.300 nan 0.000 0.589 99 L N -0.005 121.350 121.223 0.221 0.000 2.307 99 L HA 0.354 4.701 4.340 0.011 0.000 0.282 99 L C 0.542 177.505 176.870 0.155 0.000 1.051 99 L CA -0.707 54.232 54.840 0.165 0.000 0.804 99 L CB 1.203 43.350 42.059 0.148 0.000 1.197 99 L HN -0.172 nan 8.230 nan 0.000 0.431 100 S N 1.159 116.920 115.700 0.103 0.000 2.568 100 S HA 0.591 5.067 4.470 0.011 0.000 0.282 100 S C 0.434 175.090 174.600 0.094 0.000 1.338 100 S CA 0.181 58.425 58.200 0.073 0.000 1.045 100 S CB 1.164 64.377 63.200 0.022 0.000 0.873 100 S HN 0.944 nan 8.310 nan 0.000 0.516 101 G N 0.793 109.629 108.800 0.059 0.000 2.341 101 G HA2 0.266 4.232 3.960 0.011 0.000 0.293 101 G HA3 0.266 4.232 3.960 0.011 0.000 0.293 101 G C -2.219 172.615 174.900 -0.109 0.000 1.298 101 G CA -1.167 43.930 45.100 -0.006 0.000 0.868 101 G HN 0.563 nan 8.290 nan 0.000 0.540 102 W N 0.737 121.955 121.300 -0.137 0.000 2.322 102 W HA 0.700 5.367 4.660 0.011 0.000 0.307 102 W C 0.243 176.550 176.519 -0.354 0.000 1.220 102 W CA 0.231 57.484 57.345 -0.153 0.000 1.210 102 W CB 0.982 30.344 29.460 -0.163 0.000 1.223 102 W HN 0.582 nan 8.180 nan 0.000 0.511 103 H N 0.081 119.179 119.070 0.045 0.000 2.821 103 H HA 0.440 5.002 4.556 0.011 0.000 0.373 103 H C -0.338 174.953 175.328 -0.063 0.000 1.165 103 H CA -1.014 55.004 56.048 -0.050 0.000 1.154 103 H CB 1.435 31.095 29.762 -0.170 0.000 1.765 103 H HN 0.070 nan 8.280 nan 0.000 0.549 104 T N 2.992 117.554 114.554 0.013 0.000 2.817 104 T HA 0.443 4.800 4.350 0.011 0.000 0.293 104 T C 0.137 174.734 174.700 -0.173 0.000 0.964 104 T CA -0.409 61.626 62.100 -0.109 0.000 1.085 104 T CB -0.269 68.502 68.868 -0.161 0.000 0.921 104 T HN 0.438 nan 8.240 nan 0.000 0.502 105 I N -0.222 120.206 120.570 -0.236 0.000 3.067 105 I HA 0.705 4.881 4.170 0.011 0.000 0.312 105 I C -1.495 174.377 176.117 -0.408 0.000 1.073 105 I CA -1.501 59.671 61.300 -0.213 0.000 1.016 105 I CB 1.310 39.257 38.000 -0.088 0.000 1.227 105 I HN 0.421 nan 8.210 nan 0.000 0.456 106 Y N 2.771 123.058 120.300 -0.022 0.000 2.328 106 Y HA 0.655 5.211 4.550 0.010 0.000 0.337 106 Y C -0.131 175.756 175.900 -0.021 0.000 0.966 106 Y CA -0.632 57.458 58.100 -0.017 0.000 1.136 106 Y CB 1.386 39.836 38.460 -0.017 0.000 1.170 106 Y HN 0.411 nan 8.280 nan 0.000 0.470 107 L N 5.221 126.496 121.223 0.088 0.000 2.476 107 L HA 0.169 4.516 4.340 0.011 0.000 0.255 107 L C -1.263 175.641 176.870 0.057 0.000 1.218 107 L CA -1.613 53.254 54.840 0.045 0.000 0.819 107 L CB 0.361 42.430 42.059 0.017 0.000 1.119 107 L HN 0.424 nan 8.230 nan 0.000 0.485 108 P HA -0.196 nan 4.420 nan 0.000 0.217 108 P C 0.410 177.725 177.300 0.025 0.000 1.151 108 P CA 1.329 64.437 63.100 0.014 0.000 0.849 108 P CB -0.037 31.656 31.700 -0.011 0.000 0.787 109 D N -2.849 117.571 120.400 0.034 0.000 2.325 109 D HA 0.019 4.666 4.640 0.011 0.000 0.225 109 D C 0.266 176.598 176.300 0.053 0.000 1.096 109 D CA -0.474 53.548 54.000 0.038 0.000 0.844 109 D CB -1.228 39.596 40.800 0.040 0.000 0.925 109 D HN 0.109 nan 8.370 nan 0.000 0.513 110 c N -0.421 118.226 118.600 0.079 0.000 4.741 110 c HA -0.194 4.383 4.570 0.011 0.000 0.252 110 c C 0.811 175.010 174.090 0.182 0.000 1.314 110 c CA -0.127 56.283 56.329 0.135 0.000 1.567 110 c CB -2.775 39.776 42.510 0.068 0.000 1.662 110 c HN 0.622 nan 8.230 nan 0.000 0.684 111 R N 2.329 122.893 120.500 0.107 0.000 2.458 111 R HA 0.276 4.623 4.340 0.011 0.000 0.303 111 R C -2.080 174.238 176.300 0.030 0.000 1.013 111 R CA -0.364 55.777 56.100 0.068 0.000 1.026 111 R CB 0.635 30.957 30.300 0.038 0.000 0.948 111 R HN 0.334 nan 8.270 nan 0.000 0.417 112 P HA 0.115 nan 4.420 nan 0.000 0.279 112 P C -1.376 175.827 177.300 -0.162 0.000 1.239 112 P CA -0.385 62.573 63.100 -0.236 0.000 0.789 112 P CB 1.175 32.722 31.700 -0.254 0.000 0.933 113 L N 2.392 123.500 121.223 -0.192 0.000 2.464 113 L HA 0.458 4.804 4.340 0.011 0.000 0.266 113 L C -0.704 176.113 176.870 -0.089 0.000 0.965 113 L CA -0.117 54.659 54.840 -0.106 0.000 0.833 113 L CB 2.110 44.130 42.059 -0.066 0.000 1.296 113 L HN 0.211 nan 8.230 nan 0.000 0.405 114 T N 4.523 119.056 114.554 -0.036 0.000 2.749 114 T HA 0.606 4.963 4.350 0.011 0.000 0.295 114 T C -0.266 174.556 174.700 0.203 0.000 0.936 114 T CA -0.175 61.957 62.100 0.053 0.000 1.060 114 T CB 0.676 69.560 68.868 0.026 0.000 0.904 114 T HN 0.613 nan 8.240 nan 0.000 0.500 115 V N 2.058 122.080 119.914 0.179 0.000 3.001 115 V HA 0.776 4.903 4.120 0.011 0.000 0.314 115 V C -0.685 175.188 176.094 -0.368 0.000 1.099 115 V CA -1.477 60.830 62.300 0.012 0.000 0.989 115 V CB 1.819 33.612 31.823 -0.050 0.000 1.040 115 V HN 0.624 nan 8.190 nan 0.000 0.434 116 L N 3.522 124.132 121.223 -1.022 0.000 2.278 116 L HA 0.606 4.952 4.340 0.011 0.000 0.287 116 L C -0.126 176.475 176.870 -0.449 0.000 1.072 116 L CA 0.271 54.385 54.840 -1.209 0.000 0.819 116 L CB 0.063 41.251 42.059 -1.452 0.000 1.176 116 L HN 0.944 nan 8.230 nan 0.000 0.435 117 c N 4.003 122.439 118.600 -0.273 0.000 2.307 117 c HA 0.354 4.931 4.570 0.011 0.000 0.340 117 c C 0.085 174.126 174.090 -0.082 0.000 1.275 117 c CA -0.783 55.464 56.329 -0.136 0.000 1.811 117 c CB 0.430 42.834 42.510 -0.175 0.000 2.372 117 c HN 0.726 nan 8.230 nan 0.000 0.531 118 D N 3.708 124.104 120.400 -0.007 0.000 2.428 118 D HA 0.252 4.898 4.640 0.011 0.000 0.221 118 D C 0.538 176.897 176.300 0.099 0.000 1.123 118 D CA -0.296 53.726 54.000 0.037 0.000 0.869 118 D CB 0.688 41.508 40.800 0.034 0.000 1.032 118 D HN 0.351 nan 8.370 nan 0.000 0.506 119 M N 2.215 121.849 119.600 0.056 0.000 2.428 119 M HA 0.082 4.568 4.480 0.011 0.000 0.239 119 M C 0.710 177.063 176.300 0.089 0.000 1.121 119 M CA 0.131 55.469 55.300 0.062 0.000 1.019 119 M CB 0.035 32.666 32.600 0.051 0.000 1.485 119 M HN 0.291 nan 8.290 nan 0.000 0.484 120 D N 0.213 120.657 120.400 0.075 0.000 2.525 120 D HA 0.054 4.701 4.640 0.011 0.000 0.248 120 D C -0.055 176.264 176.300 0.033 0.000 1.000 120 D CA 0.788 54.814 54.000 0.043 0.000 0.923 120 D CB 0.670 41.473 40.800 0.006 0.000 1.101 120 D HN 0.067 nan 8.370 nan 0.000 0.493 121 T N 1.402 115.975 114.554 0.031 0.000 2.834 121 T HA 0.117 4.473 4.350 0.011 0.000 0.298 121 T C -0.233 174.535 174.700 0.114 0.000 0.966 121 T CA 0.021 62.101 62.100 -0.033 0.000 1.141 121 T CB 0.834 69.584 68.868 -0.197 0.000 0.905 121 T HN 0.136 nan 8.240 nan 0.000 0.535 122 D N 2.138 122.555 120.400 0.029 0.000 2.735 122 D HA -0.192 4.455 4.640 0.011 0.000 0.235 122 D C 1.227 177.650 176.300 0.205 0.000 1.175 122 D CA 1.951 55.999 54.000 0.080 0.000 0.683 122 D CB -1.287 39.523 40.800 0.017 0.000 1.008 122 D HN 1.102 nan 8.370 nan 0.000 0.416 123 G N -1.061 107.802 108.800 0.105 0.000 2.241 123 G HA2 0.072 4.038 3.960 0.011 0.000 0.244 123 G HA3 0.072 4.038 3.960 0.011 0.000 0.244 123 G C 1.560 176.478 174.900 0.031 0.000 0.998 123 G CA 0.685 45.815 45.100 0.050 0.000 0.621 123 G HN 1.938 nan 8.290 nan 0.000 0.519 124 G N -0.976 107.895 108.800 0.118 0.000 2.796 124 G HA2 0.443 4.410 3.960 0.011 0.000 0.226 124 G HA3 0.443 4.410 3.960 0.011 0.000 0.226 124 G C 1.516 176.309 174.900 -0.179 0.000 1.381 124 G CA 1.348 46.496 45.100 0.081 0.000 0.867 124 G HN 2.558 nan 8.290 nan 0.000 0.552 125 G N -2.399 106.316 108.800 -0.142 0.000 2.136 125 G HA2 -0.151 3.815 3.960 0.011 0.000 0.242 125 G HA3 -0.151 3.815 3.960 0.011 0.000 0.242 125 G C 0.347 175.070 174.900 -0.296 0.000 0.989 125 G CA 0.998 45.947 45.100 -0.251 0.000 0.682 125 G HN 1.540 nan 8.290 nan 0.000 0.522 126 W N 0.533 121.781 121.300 -0.087 0.000 2.315 126 W HA 0.591 5.257 4.660 0.010 0.000 0.316 126 W C 0.607 177.070 176.519 -0.093 0.000 1.211 126 W CA -0.360 56.937 57.345 -0.079 0.000 1.201 126 W CB 1.071 30.478 29.460 -0.087 0.000 1.184 126 W HN 0.037 nan 8.180 nan 0.000 0.544 127 T N 3.078 117.735 114.554 0.172 0.000 2.733 127 T HA 0.325 4.682 4.350 0.011 0.000 0.294 127 T C -0.246 174.520 174.700 0.110 0.000 0.956 127 T CA -0.621 61.528 62.100 0.081 0.000 0.987 127 T CB 0.434 69.338 68.868 0.059 0.000 0.920 127 T HN 0.091 nan 8.240 nan 0.000 0.470 128 V N 5.744 125.672 119.914 0.024 0.000 2.432 128 V HA 0.256 4.383 4.120 0.011 0.000 0.271 128 V C 0.601 176.767 176.094 0.120 0.000 1.046 128 V CA -0.362 61.927 62.300 -0.018 0.000 0.945 128 V CB 0.044 31.844 31.823 -0.039 0.000 0.992 128 V HN 0.971 nan 8.190 nan 0.000 0.471 129 F N 1.390 121.319 119.950 -0.034 0.000 2.706 129 F HA 0.487 5.022 4.527 0.013 0.000 0.308 129 F C 0.485 176.098 175.800 -0.311 0.000 1.095 129 F CA -0.116 57.823 58.000 -0.102 0.000 1.244 129 F CB 0.360 39.209 39.000 -0.252 0.000 1.063 129 F HN 0.436 nan 8.300 nan 0.000 0.582 130 Q N 1.946 121.375 119.800 -0.619 0.000 2.315 130 Q HA 0.464 4.810 4.340 0.011 0.000 0.273 130 Q C -1.672 173.967 176.000 -0.602 0.000 1.053 130 Q CA -0.602 54.922 55.803 -0.463 0.000 0.817 130 Q CB 2.913 31.627 28.738 -0.040 0.000 1.326 130 Q HN 0.538 nan 8.270 nan 0.000 0.423 131 R N 2.881 122.998 120.500 -0.638 0.000 2.522 131 R HA 0.489 4.836 4.340 0.011 0.000 0.283 131 R C -1.324 174.865 176.300 -0.185 0.000 1.074 131 R CA -0.490 55.361 56.100 -0.416 0.000 0.925 131 R CB 1.196 31.219 30.300 -0.462 0.000 1.205 131 R HN 0.555 nan 8.270 nan 0.000 0.436 132 R N 4.615 125.038 120.500 -0.127 0.000 2.686 132 R HA 0.436 4.783 4.340 0.011 0.000 0.286 132 R C -0.111 176.210 176.300 0.035 0.000 0.969 132 R CA -0.883 55.183 56.100 -0.056 0.000 0.898 132 R CB 1.844 32.100 30.300 -0.072 0.000 1.183 132 R HN 0.776 nan 8.270 nan 0.000 0.456 133 M N -1.528 118.107 119.600 0.059 0.000 2.309 133 M HA 0.214 4.700 4.480 0.011 0.000 0.438 133 M C -0.328 175.977 176.300 0.010 0.000 1.004 133 M CA -0.054 55.285 55.300 0.066 0.000 1.024 133 M CB 0.124 32.741 32.600 0.029 0.000 2.095 133 M HN 0.485 nan 8.290 nan 0.000 0.701 134 D N -1.086 119.150 120.400 -0.274 0.000 2.520 134 D HA 0.322 4.969 4.640 0.011 0.000 0.386 134 D C 1.214 176.948 176.300 -0.944 0.000 1.267 134 D CA 0.600 54.330 54.000 -0.451 0.000 0.958 134 D CB -0.420 40.299 40.800 -0.135 0.000 1.462 134 D HN 0.585 nan 8.370 nan 0.000 0.438 135 G N 0.773 108.817 108.800 -1.261 0.000 2.148 135 G HA2 -0.357 3.609 3.960 0.011 0.000 0.254 135 G HA3 -0.357 3.609 3.960 0.011 0.000 0.254 135 G C 1.228 176.012 174.900 -0.193 0.000 0.981 135 G CA 1.190 45.833 45.100 -0.761 0.000 0.670 135 G HN 0.957 nan 8.290 nan 0.000 0.528 136 S N -1.675 113.950 115.700 -0.124 0.000 2.423 136 S HA 0.299 4.775 4.470 0.011 0.000 0.231 136 S C 0.949 175.600 174.600 0.086 0.000 1.014 136 S CA 1.142 59.342 58.200 -0.000 0.000 0.965 136 S CB 0.375 63.583 63.200 0.013 0.000 0.785 136 S HN 0.955 nan 8.310 nan 0.000 0.495 137 V N 2.630 122.650 119.914 0.177 0.000 2.459 137 V HA 0.387 4.514 4.120 0.011 0.000 0.295 137 V C -0.496 175.822 176.094 0.374 0.000 1.029 137 V CA -1.002 61.463 62.300 0.275 0.000 0.874 137 V CB 1.594 33.651 31.823 0.390 0.000 0.985 137 V HN 0.248 nan 8.190 nan 0.000 0.438 138 D N 2.777 123.311 120.400 0.224 0.000 2.339 138 D HA 0.168 4.815 4.640 0.011 0.000 0.256 138 D C 0.134 176.554 176.300 0.200 0.000 1.214 138 D CA 0.136 54.264 54.000 0.214 0.000 0.877 138 D CB 0.773 41.622 40.800 0.082 0.000 1.111 138 D HN 0.372 nan 8.370 nan 0.000 0.478 139 F N 2.695 122.772 119.950 0.212 0.000 2.727 139 F HA 0.108 4.641 4.527 0.010 0.000 0.302 139 F C 0.470 176.467 175.800 0.330 0.000 1.097 139 F CA -0.394 57.798 58.000 0.321 0.000 1.330 139 F CB -0.129 39.128 39.000 0.429 0.000 1.084 139 F HN 0.401 nan 8.300 nan 0.000 0.578 140 Y N 3.248 123.681 120.300 0.220 0.000 2.636 140 Y HA 0.362 4.918 4.550 0.011 0.000 0.334 140 Y C 0.288 176.236 175.900 0.080 0.000 1.286 140 Y CA -0.737 57.462 58.100 0.165 0.000 1.688 140 Y CB -0.770 37.761 38.460 0.119 0.000 1.662 140 Y HN -0.095 nan 8.280 nan 0.000 0.465 141 R N 1.621 122.106 120.500 -0.025 0.000 2.919 141 R HA 0.310 4.657 4.340 0.011 0.000 0.260 141 R C -0.496 175.806 176.300 0.004 0.000 1.067 141 R CA -1.003 55.005 56.100 -0.155 0.000 1.003 141 R CB 1.115 31.104 30.300 -0.517 0.000 1.192 141 R HN 0.483 nan 8.270 nan 0.000 0.488 142 D N -0.816 119.579 120.400 -0.008 0.000 2.451 142 D HA -0.058 4.588 4.640 0.011 0.000 0.259 142 D C 0.794 177.261 176.300 0.279 0.000 1.201 142 D CA -0.613 53.452 54.000 0.108 0.000 1.028 142 D CB 0.422 41.261 40.800 0.065 0.000 1.095 142 D HN 0.526 nan 8.370 nan 0.000 0.539 143 W N 0.262 121.641 121.300 0.132 0.000 2.335 143 W HA -0.248 4.417 4.660 0.008 0.000 0.311 143 W C 1.802 178.441 176.519 0.200 0.000 1.213 143 W CA 2.234 59.697 57.345 0.197 0.000 1.274 143 W CB -0.375 29.177 29.460 0.153 0.000 1.148 143 W HN 0.526 nan 8.180 nan 0.000 0.498 144 A N 0.781 123.774 122.820 0.289 0.000 1.902 144 A HA -0.107 4.220 4.320 0.011 0.000 0.217 144 A C 2.157 179.788 177.584 0.079 0.000 1.181 144 A CA 2.743 54.882 52.037 0.169 0.000 0.623 144 A CB -1.319 17.773 19.000 0.154 0.000 0.818 144 A HN 0.311 nan 8.150 nan 0.000 0.443 145 A N -1.460 121.396 122.820 0.060 0.000 1.877 145 A HA -0.103 4.224 4.320 0.011 0.000 0.216 145 A C 2.107 179.752 177.584 0.102 0.000 1.186 145 A CA 1.598 53.644 52.037 0.015 0.000 0.620 145 A CB -0.859 18.013 19.000 -0.214 0.000 0.822 145 A HN 0.584 nan 8.150 nan 0.000 0.443 146 Y N 0.020 120.353 120.300 0.056 0.000 2.293 146 Y HA -0.161 4.396 4.550 0.011 0.000 0.291 146 Y C 2.425 178.224 175.900 -0.169 0.000 1.137 146 Y CA 1.847 59.923 58.100 -0.040 0.000 1.202 146 Y CB -0.061 38.248 38.460 -0.252 0.000 0.990 146 Y HN 0.388 nan 8.280 nan 0.000 0.537 147 K N 0.822 121.119 120.400 -0.171 0.000 2.026 147 K HA -0.254 4.073 4.320 0.011 0.000 0.208 147 K C 1.947 178.503 176.600 -0.072 0.000 1.048 147 K CA 1.987 58.133 56.287 -0.235 0.000 0.929 147 K CB -0.136 32.288 32.500 -0.127 0.000 0.713 147 K HN 0.522 nan 8.250 nan 0.000 0.439 148 Q N -0.565 119.242 119.800 0.013 0.000 2.376 148 Q HA 0.166 4.513 4.340 0.011 0.000 0.206 148 Q C 0.311 176.335 176.000 0.040 0.000 0.921 148 Q CA 0.443 56.264 55.803 0.031 0.000 0.911 148 Q CB 0.552 29.317 28.738 0.045 0.000 1.032 148 Q HN 0.296 nan 8.270 nan 0.000 0.510 149 G N 1.128 109.986 108.800 0.097 0.000 2.675 149 G HA2 0.024 3.990 3.960 0.011 0.000 0.686 149 G HA3 0.024 3.990 3.960 0.011 0.000 0.686 149 G C -0.682 174.288 174.900 0.117 0.000 1.215 149 G CA -0.427 44.715 45.100 0.069 0.000 0.777 149 G HN 0.587 nan 8.290 nan 0.000 0.638 150 F N -0.983 118.961 119.950 -0.010 0.000 2.713 150 F HA 0.919 5.453 4.527 0.011 0.000 0.311 150 F C 0.669 176.460 175.800 -0.014 0.000 1.141 150 F CA -0.021 57.932 58.000 -0.079 0.000 0.939 150 F CB 1.173 40.048 39.000 -0.208 0.000 1.325 150 F HN 2.488 nan 8.300 nan 0.000 0.453 151 G N 0.642 109.565 108.800 0.206 0.000 2.384 151 G HA2 0.379 4.346 3.960 0.011 0.000 0.204 151 G HA3 0.379 4.346 3.960 0.011 0.000 0.204 151 G C -1.420 173.540 174.900 0.100 0.000 1.237 151 G CA -0.410 44.800 45.100 0.183 0.000 1.060 151 G HN 1.589 nan 8.290 nan 0.000 0.514 152 S N -1.122 114.658 115.700 0.134 0.000 2.538 152 S HA 0.564 5.040 4.470 0.011 0.000 0.288 152 S C 0.926 175.497 174.600 -0.049 0.000 1.108 152 S CA 0.371 58.570 58.200 -0.000 0.000 0.971 152 S CB 1.816 65.034 63.200 0.030 0.000 1.041 152 S HN 0.684 nan 8.310 nan 0.000 0.483 153 Q N 2.639 122.193 119.800 -0.410 0.000 2.297 153 Q HA -0.013 4.334 4.340 0.011 0.000 0.208 153 Q C 1.121 177.060 176.000 -0.101 0.000 0.981 153 Q CA 1.301 56.647 55.803 -0.763 0.000 0.876 153 Q CB -0.234 27.566 28.738 -1.563 0.000 0.921 153 Q HN 0.701 nan 8.270 nan 0.000 0.446 154 L N -0.965 120.230 121.223 -0.046 0.000 2.591 154 L HA 0.152 4.498 4.340 0.011 0.000 0.228 154 L C 1.071 178.025 176.870 0.140 0.000 1.133 154 L CA 0.151 55.026 54.840 0.059 0.000 0.880 154 L CB 0.234 42.293 42.059 0.001 0.000 1.033 154 L HN 0.202 nan 8.230 nan 0.000 0.450 155 G N -0.861 108.067 108.800 0.214 0.000 3.206 155 G HA2 0.179 4.146 3.960 0.011 0.000 0.146 155 G HA3 0.179 4.146 3.960 0.011 0.000 0.146 155 G C -1.079 174.029 174.900 0.347 0.000 1.214 155 G CA -0.510 44.728 45.100 0.230 0.000 1.297 155 G HN 0.061 nan 8.290 nan 0.000 0.659 156 E N 0.253 120.631 120.200 0.297 0.000 2.301 156 E HA 0.556 4.913 4.350 0.011 0.000 0.275 156 E C -1.062 175.823 176.600 0.474 0.000 1.030 156 E CA -0.222 56.380 56.400 0.336 0.000 0.852 156 E CB 1.441 31.354 29.700 0.354 0.000 1.060 156 E HN 0.468 nan 8.360 nan 0.000 0.401 157 F N -0.703 119.454 119.950 0.344 0.000 2.713 157 F HA 0.495 5.028 4.527 0.010 0.000 0.311 157 F C -1.908 173.981 175.800 0.148 0.000 1.141 157 F CA -1.274 56.804 58.000 0.131 0.000 0.939 157 F CB 1.187 40.251 39.000 0.106 0.000 1.325 157 F HN 0.500 nan 8.300 nan 0.000 0.453 158 W N 5.231 126.299 121.300 -0.386 0.000 2.538 158 W HA 0.411 5.077 4.660 0.009 0.000 0.322 158 W C -0.372 176.120 176.519 -0.044 0.000 1.028 158 W CA -0.950 56.211 57.345 -0.308 0.000 1.228 158 W CB 2.184 31.117 29.460 -0.878 0.000 1.356 158 W HN 0.858 nan 8.180 nan 0.000 0.452 159 L N 5.403 126.494 121.223 -0.220 0.000 2.201 159 L HA 0.206 4.552 4.340 0.011 0.000 0.212 159 L C 0.806 177.559 176.870 -0.194 0.000 1.105 159 L CA 2.327 57.125 54.840 -0.070 0.000 0.775 159 L CB -0.718 41.352 42.059 0.019 0.000 0.913 159 L HN 0.682 nan 8.230 nan 0.000 0.440 160 G N -1.387 107.181 108.800 -0.387 0.000 2.885 160 G HA2 -0.197 3.769 3.960 0.011 0.000 0.685 160 G HA3 -0.197 3.769 3.960 0.011 0.000 0.685 160 G C 0.045 174.817 174.900 -0.212 0.000 1.216 160 G CA -0.137 44.897 45.100 -0.110 0.000 0.790 160 G HN 0.095 nan 8.290 nan 0.000 0.631 161 N N 0.566 119.113 118.700 -0.254 0.000 2.188 161 N HA -0.064 4.683 4.740 0.011 0.000 0.184 161 N C 1.709 176.936 175.510 -0.471 0.000 1.018 161 N CA 1.445 54.099 53.050 -0.660 0.000 0.858 161 N CB -0.065 37.427 38.487 -1.659 0.000 0.989 161 N HN 0.641 nan 8.380 nan 0.000 0.426 162 D N 0.923 121.183 120.400 -0.233 0.000 2.104 162 D HA -0.096 4.551 4.640 0.011 0.000 0.194 162 D C 1.478 177.806 176.300 0.046 0.000 0.994 162 D CA 0.838 54.874 54.000 0.061 0.000 0.830 162 D CB -0.333 40.523 40.800 0.093 0.000 0.959 162 D HN 0.221 nan 8.370 nan 0.000 0.452 163 N N 0.626 119.301 118.700 -0.041 0.000 2.120 163 N HA -0.088 4.658 4.740 0.011 0.000 0.188 163 N C 2.147 177.608 175.510 -0.082 0.000 1.024 163 N CA 0.498 53.516 53.050 -0.053 0.000 0.852 163 N CB -0.297 38.147 38.487 -0.071 0.000 1.003 163 N HN 0.292 nan 8.380 nan 0.000 0.424 164 I N 0.559 121.035 120.570 -0.157 0.000 2.252 164 I HA -0.254 3.922 4.170 0.011 0.000 0.245 164 I C 2.467 178.530 176.117 -0.089 0.000 1.102 164 I CA 0.983 62.157 61.300 -0.210 0.000 1.385 164 I CB -0.432 37.316 38.000 -0.420 0.000 1.064 164 I HN 0.307 nan 8.210 nan 0.000 0.414 165 H N 1.658 120.679 119.070 -0.082 0.000 2.290 165 H HA -0.220 4.340 4.556 0.007 0.000 0.298 165 H C 2.249 177.573 175.328 -0.006 0.000 1.087 165 H CA 1.934 57.980 56.048 -0.002 0.000 1.291 165 H CB 0.178 30.009 29.762 0.116 0.000 1.369 165 H HN 0.338 nan 8.280 nan 0.000 0.492 166 A N 1.244 123.965 122.820 -0.165 0.000 1.940 166 A HA -0.124 4.203 4.320 0.011 0.000 0.219 166 A C 2.785 180.276 177.584 -0.156 0.000 1.176 166 A CA 1.404 53.326 52.037 -0.191 0.000 0.631 166 A CB -0.869 18.104 19.000 -0.045 0.000 0.814 166 A HN 0.461 nan 8.150 nan 0.000 0.446 167 L N -0.433 120.729 121.223 -0.103 0.000 2.201 167 L HA -0.097 4.250 4.340 0.011 0.000 0.212 167 L C 2.439 179.277 176.870 -0.053 0.000 1.105 167 L CA 1.650 56.454 54.840 -0.060 0.000 0.775 167 L CB -0.224 41.817 42.059 -0.029 0.000 0.913 167 L HN 0.661 nan 8.230 nan 0.000 0.440 168 T N -5.168 109.333 114.554 -0.088 0.000 3.044 168 T HA 0.313 4.669 4.350 0.011 0.000 0.260 168 T C 1.567 176.204 174.700 -0.106 0.000 1.019 168 T CA 0.349 62.413 62.100 -0.059 0.000 0.921 168 T CB 0.514 69.352 68.868 -0.050 0.000 1.053 168 T HN 0.148 nan 8.240 nan 0.000 0.533 169 A N 1.921 124.629 122.820 -0.187 0.000 1.841 169 A HA 0.096 4.423 4.320 0.011 0.000 0.214 169 A C 1.379 178.910 177.584 -0.087 0.000 1.195 169 A CA 0.634 52.562 52.037 -0.183 0.000 0.611 169 A CB -0.474 18.335 19.000 -0.319 0.000 0.835 169 A HN 0.624 nan 8.150 nan 0.000 0.443 170 Q N -1.153 118.602 119.800 -0.075 0.000 2.340 170 Q HA 0.432 4.778 4.340 0.011 0.000 0.249 170 Q C 0.883 176.866 176.000 -0.028 0.000 0.957 170 Q CA 0.241 56.019 55.803 -0.041 0.000 0.882 170 Q CB 0.754 29.470 28.738 -0.036 0.000 1.235 170 Q HN 0.843 nan 8.270 nan 0.000 0.439 171 G N 1.475 110.264 108.800 -0.018 0.000 2.552 171 G HA2 -0.283 3.684 3.960 0.011 0.000 0.265 171 G HA3 -0.283 3.684 3.960 0.011 0.000 0.265 171 G C -0.499 174.400 174.900 -0.002 0.000 1.234 171 G CA -0.111 44.983 45.100 -0.011 0.000 0.944 171 G HN 0.646 nan 8.290 nan 0.000 0.568 172 S N -0.672 115.031 115.700 0.005 0.000 2.733 172 S HA 0.676 5.153 4.470 0.011 0.000 0.294 172 S C -0.355 174.270 174.600 0.041 0.000 1.149 172 S CA 0.512 58.727 58.200 0.025 0.000 1.034 172 S CB 1.146 64.361 63.200 0.026 0.000 1.015 172 S HN 1.351 nan 8.310 nan 0.000 0.486 173 S N 3.942 119.690 115.700 0.080 0.000 2.451 173 S HA 0.390 4.867 4.470 0.011 0.000 0.301 173 S C -0.247 174.471 174.600 0.197 0.000 1.116 173 S CA -0.982 57.291 58.200 0.121 0.000 1.093 173 S CB 1.150 64.447 63.200 0.162 0.000 1.017 173 S HN 0.841 nan 8.310 nan 0.000 0.482 174 E N 1.991 122.301 120.200 0.184 0.000 2.349 174 E HA 0.496 4.853 4.350 0.011 0.000 0.265 174 E C -0.868 175.963 176.600 0.386 0.000 1.064 174 E CA -0.834 55.729 56.400 0.272 0.000 0.886 174 E CB 0.704 30.546 29.700 0.236 0.000 1.036 174 E HN 0.362 nan 8.360 nan 0.000 0.413 175 L N 1.882 123.320 121.223 0.358 0.000 2.322 175 L HA 0.460 4.806 4.340 0.011 0.000 0.281 175 L C -0.759 176.219 176.870 0.179 0.000 1.014 175 L CA -0.526 54.441 54.840 0.211 0.000 0.815 175 L CB 1.550 43.615 42.059 0.010 0.000 1.247 175 L HN 0.688 nan 8.230 nan 0.000 0.421 176 R N 2.615 123.054 120.500 -0.101 0.000 2.534 176 R HA 0.664 5.011 4.340 0.011 0.000 0.301 176 R C -1.327 174.794 176.300 -0.298 0.000 0.961 176 R CA -0.406 55.507 56.100 -0.312 0.000 0.871 176 R CB 1.735 31.443 30.300 -0.986 0.000 1.170 176 R HN 0.741 nan 8.270 nan 0.000 0.446 177 T N 3.256 117.694 114.554 -0.195 0.000 2.770 177 T HA 0.287 4.644 4.350 0.011 0.000 0.283 177 T C -1.156 173.353 174.700 -0.318 0.000 0.988 177 T CA -0.620 61.307 62.100 -0.288 0.000 0.957 177 T CB 1.038 69.696 68.868 -0.351 0.000 0.930 177 T HN 0.443 nan 8.240 nan 0.000 0.443 178 D N 3.286 123.504 120.400 -0.303 0.000 2.278 178 D HA 0.530 5.176 4.640 0.011 0.000 0.245 178 D C -0.521 175.634 176.300 -0.242 0.000 1.052 178 D CA -0.296 53.592 54.000 -0.186 0.000 0.834 178 D CB 2.001 42.731 40.800 -0.116 0.000 1.194 178 D HN 0.340 nan 8.370 nan 0.000 0.481 179 L N 1.348 122.421 121.223 -0.250 0.000 2.401 179 L HA 0.602 4.948 4.340 0.011 0.000 0.266 179 L C -0.729 176.102 176.870 -0.065 0.000 0.991 179 L CA -1.059 53.568 54.840 -0.355 0.000 0.818 179 L CB 2.507 44.038 42.059 -0.880 0.000 1.321 179 L HN -0.013 nan 8.230 nan 0.000 0.413 180 V N 0.407 120.344 119.914 0.038 0.000 2.577 180 V HA 0.328 4.454 4.120 0.011 0.000 0.303 180 V C -0.824 175.405 176.094 0.224 0.000 1.042 180 V CA -0.822 61.557 62.300 0.131 0.000 0.872 180 V CB 1.974 33.820 31.823 0.038 0.000 0.998 180 V HN 0.847 nan 8.190 nan 0.000 0.423 181 D N 2.408 122.942 120.400 0.224 0.000 2.451 181 D HA 0.276 4.922 4.640 0.011 0.000 0.259 181 D C 0.467 176.794 176.300 0.046 0.000 1.201 181 D CA -0.672 53.436 54.000 0.181 0.000 1.028 181 D CB 0.668 41.517 40.800 0.082 0.000 1.095 181 D HN 0.282 nan 8.370 nan 0.000 0.539 182 F N -1.203 118.868 119.950 0.201 0.000 2.802 182 F HA 0.117 4.650 4.527 0.011 0.000 0.300 182 F C 1.445 177.306 175.800 0.103 0.000 1.168 182 F CA 0.308 58.384 58.000 0.126 0.000 1.433 182 F CB 0.043 39.091 39.000 0.079 0.000 1.115 182 F HN 0.255 nan 8.300 nan 0.000 0.582 183 E N -0.695 119.636 120.200 0.218 0.000 2.476 183 E HA 0.257 4.614 4.350 0.011 0.000 0.196 183 E C 1.655 178.306 176.600 0.084 0.000 1.029 183 E CA 0.474 56.954 56.400 0.133 0.000 0.896 183 E CB 0.293 30.051 29.700 0.097 0.000 1.012 183 E HN 0.209 nan 8.360 nan 0.000 0.475 184 G N 0.951 109.795 108.800 0.073 0.000 2.157 184 G HA2 -0.259 3.707 3.960 0.011 0.000 0.248 184 G HA3 -0.259 3.707 3.960 0.011 0.000 0.248 184 G C -0.190 174.745 174.900 0.059 0.000 0.979 184 G CA -0.271 44.859 45.100 0.051 0.000 0.650 184 G HN 0.203 nan 8.290 nan 0.000 0.529 185 N N 0.971 119.711 118.700 0.066 0.000 2.458 185 N HA 0.235 4.981 4.740 0.011 0.000 0.270 185 N C -0.357 175.221 175.510 0.114 0.000 1.102 185 N CA -0.153 52.940 53.050 0.072 0.000 0.967 185 N CB 0.690 39.200 38.487 0.039 0.000 1.078 185 N HN 0.520 nan 8.380 nan 0.000 0.471 186 H N 2.128 121.207 119.070 0.015 0.000 2.527 186 H HA 0.219 4.782 4.556 0.011 0.000 0.321 186 H C -0.846 174.495 175.328 0.021 0.000 1.087 186 H CA -0.102 55.948 56.048 0.003 0.000 1.337 186 H CB 1.119 30.871 29.762 -0.016 0.000 1.440 186 H HN 0.469 nan 8.280 nan 0.000 0.490 187 Q N 3.908 123.385 119.800 -0.539 0.000 2.423 187 Q HA 0.357 4.703 4.340 0.011 0.000 0.278 187 Q C -1.422 174.257 176.000 -0.536 0.000 1.097 187 Q CA -1.035 54.483 55.803 -0.476 0.000 0.809 187 Q CB 3.022 31.599 28.738 -0.268 0.000 1.391 187 Q HN 0.575 nan 8.270 nan 0.000 0.428 188 F N -1.128 118.500 119.950 -0.537 0.000 2.662 188 F HA 0.941 5.474 4.527 0.010 0.000 0.312 188 F C -1.864 173.755 175.800 -0.302 0.000 1.113 188 F CA -1.111 56.622 58.000 -0.445 0.000 0.951 188 F CB 1.235 40.019 39.000 -0.359 0.000 1.344 188 F HN 0.560 nan 8.300 nan 0.000 0.462 189 A N 2.290 124.980 122.820 -0.216 0.000 2.449 189 A HA 0.784 5.110 4.320 0.011 0.000 0.302 189 A C -1.489 176.116 177.584 0.035 0.000 1.048 189 A CA -0.957 51.020 52.037 -0.099 0.000 0.708 189 A CB 1.799 20.903 19.000 0.174 0.000 1.274 189 A HN 0.765 nan 8.150 nan 0.000 0.410 190 K N 0.730 121.037 120.400 -0.154 0.000 2.318 190 K HA 0.642 4.969 4.320 0.011 0.000 0.249 190 K C -1.914 174.448 176.600 -0.396 0.000 0.942 190 K CA -0.393 55.836 56.287 -0.096 0.000 0.808 190 K CB 2.127 34.626 32.500 -0.002 0.000 1.189 190 K HN 0.668 nan 8.250 nan 0.000 0.428 191 Y N 0.416 120.807 120.300 0.151 0.000 2.477 191 Y HA 0.208 4.764 4.550 0.010 0.000 0.347 191 Y C 1.114 177.108 175.900 0.157 0.000 0.981 191 Y CA -0.856 57.354 58.100 0.183 0.000 1.033 191 Y CB 2.016 40.627 38.460 0.250 0.000 1.245 191 Y HN 0.556 nan 8.280 nan 0.000 0.455 192 K N 1.120 121.673 120.400 0.254 0.000 2.097 192 K HA -0.053 4.273 4.320 0.011 0.000 0.206 192 K C -0.015 176.697 176.600 0.188 0.000 1.049 192 K CA 1.447 57.838 56.287 0.173 0.000 0.933 192 K CB 0.154 32.729 32.500 0.125 0.000 0.717 192 K HN 0.682 nan 8.250 nan 0.000 0.442 193 S N -1.696 114.142 115.700 0.229 0.000 2.579 193 S HA 0.566 5.043 4.470 0.011 0.000 0.272 193 S C -1.256 173.511 174.600 0.278 0.000 1.141 193 S CA -1.080 57.245 58.200 0.208 0.000 0.843 193 S CB 1.556 64.830 63.200 0.123 0.000 1.122 193 S HN 0.162 nan 8.310 nan 0.000 0.468 194 F N 0.975 120.957 119.950 0.052 0.000 2.622 194 F HA 0.747 5.283 4.527 0.016 0.000 0.318 194 F C -1.279 174.504 175.800 -0.029 0.000 1.135 194 F CA -0.296 57.702 58.000 -0.003 0.000 1.015 194 F CB 1.463 40.487 39.000 0.041 0.000 1.275 194 F HN 1.016 nan 8.300 nan 0.000 0.457 195 K N 5.655 125.591 120.400 -0.773 0.000 2.542 195 K HA 0.695 5.022 4.320 0.011 0.000 0.259 195 K C -2.063 174.109 176.600 -0.713 0.000 0.932 195 K CA -0.857 55.085 56.287 -0.575 0.000 0.820 195 K CB 2.317 34.680 32.500 -0.229 0.000 1.345 195 K HN 0.680 nan 8.250 nan 0.000 0.432 196 V N 0.968 120.625 119.914 -0.429 0.000 2.555 196 V HA 0.889 5.016 4.120 0.011 0.000 0.302 196 V C -0.017 176.172 176.094 0.158 0.000 1.038 196 V CA -0.416 61.808 62.300 -0.127 0.000 0.887 196 V CB 1.128 32.975 31.823 0.041 0.000 0.991 196 V HN 0.944 nan 8.190 nan 0.000 0.434 197 A N 3.960 126.877 122.820 0.162 0.000 2.292 197 A HA 0.562 4.888 4.320 0.011 0.000 0.265 197 A C 0.321 177.848 177.584 -0.095 0.000 1.133 197 A CA 0.267 52.381 52.037 0.129 0.000 0.807 197 A CB -0.088 18.965 19.000 0.088 0.000 1.102 197 A HN 1.251 nan 8.150 nan 0.000 0.502 198 D N -1.099 119.013 120.400 -0.480 0.000 2.414 198 D HA 0.070 4.717 4.640 0.011 0.000 0.251 198 D C 0.774 176.767 176.300 -0.512 0.000 1.252 198 D CA 0.109 53.676 54.000 -0.722 0.000 0.999 198 D CB 0.174 40.605 40.800 -0.615 0.000 1.093 198 D HN 0.645 nan 8.370 nan 0.000 0.515 199 E N -0.820 119.043 120.200 -0.563 0.000 2.204 199 E HA -0.183 4.174 4.350 0.011 0.000 0.194 199 E C 1.946 178.358 176.600 -0.313 0.000 0.989 199 E CA 0.896 56.866 56.400 -0.717 0.000 0.824 199 E CB -0.244 29.270 29.700 -0.310 0.000 0.756 199 E HN 0.538 nan 8.360 nan 0.000 0.477 200 A N 0.912 123.613 122.820 -0.200 0.000 1.978 200 A HA -0.183 4.144 4.320 0.011 0.000 0.220 200 A C 1.800 179.316 177.584 -0.112 0.000 1.170 200 A CA 1.345 53.308 52.037 -0.125 0.000 0.636 200 A CB -0.220 18.732 19.000 -0.080 0.000 0.810 200 A HN 0.270 nan 8.150 nan 0.000 0.448 201 E N -0.364 119.784 120.200 -0.087 0.000 2.423 201 E HA 0.089 4.445 4.350 0.011 0.000 0.198 201 E C -0.542 176.137 176.600 0.130 0.000 1.038 201 E CA -0.281 56.145 56.400 0.043 0.000 1.011 201 E CB -0.018 29.755 29.700 0.122 0.000 1.118 201 E HN 0.243 nan 8.360 nan 0.000 0.451 202 K N -0.016 120.364 120.400 -0.034 0.000 3.035 202 K HA -0.247 4.079 4.320 0.011 0.000 0.262 202 K C -0.806 176.046 176.600 0.420 0.000 1.024 202 K CA 0.917 57.304 56.287 0.168 0.000 0.748 202 K CB -2.541 30.009 32.500 0.084 0.000 1.247 202 K HN 0.500 nan 8.250 nan 0.000 0.482 203 Y N -1.727 118.775 120.300 0.336 0.000 3.305 203 Y HA -0.286 4.271 4.550 0.011 0.000 0.212 203 Y C 0.898 177.071 175.900 0.456 0.000 1.248 203 Y CA 1.358 59.626 58.100 0.280 0.000 1.359 203 Y CB -1.955 36.586 38.460 0.134 0.000 1.407 203 Y HN 0.296 nan 8.280 nan 0.000 0.572 204 K N 0.853 121.544 120.400 0.486 0.000 2.524 204 K HA 0.195 4.521 4.320 0.011 0.000 0.279 204 K C 0.238 176.907 176.600 0.116 0.000 0.993 204 K CA -0.463 56.048 56.287 0.373 0.000 1.030 204 K CB 0.320 32.956 32.500 0.227 0.000 0.891 204 K HN 0.284 nan 8.250 nan 0.000 0.488 205 L N 5.465 126.618 121.223 -0.116 0.000 2.367 205 L HA 0.178 4.524 4.340 0.011 0.000 0.275 205 L C -1.144 175.521 176.870 -0.343 0.000 1.129 205 L CA 0.160 54.662 54.840 -0.564 0.000 0.839 205 L CB 1.231 42.682 42.059 -1.012 0.000 1.133 205 L HN 0.346 nan 8.230 nan 0.000 0.453 206 V N 7.017 126.707 119.914 -0.373 0.000 2.340 206 V HA 0.371 4.498 4.120 0.011 0.000 0.277 206 V C -0.465 175.499 176.094 -0.217 0.000 1.017 206 V CA -0.520 61.644 62.300 -0.227 0.000 0.820 206 V CB 1.081 32.810 31.823 -0.156 0.000 1.028 206 V HN 0.628 nan 8.190 nan 0.000 0.436 207 L N 4.350 125.492 121.223 -0.136 0.000 2.322 207 L HA 0.931 5.277 4.340 0.011 0.000 0.281 207 L C 0.728 177.632 176.870 0.056 0.000 1.014 207 L CA 0.421 55.237 54.840 -0.040 0.000 0.815 207 L CB 1.643 43.649 42.059 -0.087 0.000 1.247 207 L HN 0.606 nan 8.230 nan 0.000 0.421 208 G N 2.750 111.632 108.800 0.137 0.000 2.525 208 G HA2 0.553 4.519 3.960 0.011 0.000 0.287 208 G HA3 0.553 4.519 3.960 0.011 0.000 0.287 208 G C -0.611 174.443 174.900 0.258 0.000 1.350 208 G CA -0.340 44.859 45.100 0.165 0.000 1.039 208 G HN 0.994 nan 8.290 nan 0.000 0.513 209 A N -0.796 122.153 122.820 0.214 0.000 2.540 209 A HA 0.367 4.694 4.320 0.011 0.000 0.239 209 A C -0.018 177.746 177.584 0.300 0.000 1.061 209 A CA -0.330 51.845 52.037 0.231 0.000 0.758 209 A CB -0.235 18.848 19.000 0.137 0.000 0.991 209 A HN 0.731 nan 8.150 nan 0.000 0.502 210 F N 3.437 123.479 119.950 0.153 0.000 2.578 210 F HA 0.224 4.757 4.527 0.009 0.000 0.381 210 F C 1.008 176.748 175.800 -0.101 0.000 1.069 210 F CA 0.142 58.086 58.000 -0.094 0.000 1.231 210 F CB 0.712 39.679 39.000 -0.056 0.000 1.086 210 F HN 0.284 nan 8.300 nan 0.000 0.564 211 V N 5.264 124.713 119.914 -0.775 0.000 2.575 211 V HA 0.358 4.485 4.120 0.011 0.000 0.242 211 V C 1.218 176.793 176.094 -0.865 0.000 1.045 211 V CA 1.023 62.975 62.300 -0.580 0.000 1.065 211 V CB -0.568 31.074 31.823 -0.302 0.000 0.717 211 V HN 1.155 nan 8.190 nan 0.000 0.467 212 G N -1.715 106.145 108.800 -1.567 0.000 2.350 212 G HA2 0.535 4.502 3.960 0.011 0.000 0.282 212 G HA3 0.535 4.502 3.960 0.011 0.000 0.282 212 G C -0.333 174.110 174.900 -0.761 0.000 1.314 212 G CA -0.023 44.420 45.100 -1.094 0.000 0.915 212 G HN 1.345 nan 8.290 nan 0.000 0.499 213 G N -2.119 106.325 108.800 -0.592 0.000 2.402 213 G HA2 0.496 4.463 3.960 0.011 0.000 0.666 213 G HA3 0.496 4.463 3.960 0.011 0.000 0.666 213 G C 0.869 175.373 174.900 -0.661 0.000 1.402 213 G CA 0.724 45.110 45.100 -1.189 0.000 0.920 213 G HN 2.179 nan 8.290 nan 0.000 0.651 214 S N -0.508 114.737 115.700 -0.758 0.000 2.442 214 S HA 0.152 4.629 4.470 0.011 0.000 0.236 214 S C 2.396 176.862 174.600 -0.223 0.000 1.007 214 S CA 1.823 59.823 58.200 -0.334 0.000 0.965 214 S CB 0.048 63.106 63.200 -0.236 0.000 0.773 214 S HN 2.050 nan 8.310 nan 0.000 0.504 215 A N 1.470 124.116 122.820 -0.290 0.000 2.123 215 A HA 0.529 4.856 4.320 0.011 0.000 0.214 215 A C 1.521 179.218 177.584 0.189 0.000 1.152 215 A CA 0.623 52.578 52.037 -0.137 0.000 0.728 215 A CB -1.220 17.480 19.000 -0.501 0.000 0.814 215 A HN 1.432 nan 8.150 nan 0.000 0.464 216 G N -0.401 108.493 108.800 0.157 0.000 2.750 216 G HA2 -0.200 3.766 3.960 0.011 0.000 0.228 216 G HA3 -0.200 3.766 3.960 0.011 0.000 0.228 216 G C -0.381 174.607 174.900 0.146 0.000 1.367 216 G CA -0.030 45.170 45.100 0.167 0.000 0.871 216 G HN 0.829 nan 8.290 nan 0.000 0.560 217 N N 0.058 118.548 118.700 -0.350 0.000 2.501 217 N HA 0.592 5.339 4.740 0.011 0.000 0.245 217 N C 0.326 175.630 175.510 -0.343 0.000 0.974 217 N CA 0.125 52.832 53.050 -0.572 0.000 0.941 217 N CB 1.163 38.889 38.487 -1.268 0.000 1.122 217 N HN 0.485 nan 8.380 nan 0.000 0.507 218 S N 2.789 118.197 115.700 -0.486 0.000 2.749 218 S HA 0.209 4.686 4.470 0.011 0.000 0.246 218 S C 0.752 175.086 174.600 -0.443 0.000 1.023 218 S CA -0.308 57.414 58.200 -0.795 0.000 1.012 218 S CB 0.239 62.462 63.200 -1.628 0.000 0.942 218 S HN 0.498 nan 8.310 nan 0.000 0.531 219 L N 0.735 121.899 121.223 -0.098 0.000 2.609 219 L HA 0.311 4.658 4.340 0.011 0.000 0.230 219 L C 1.987 178.897 176.870 0.066 0.000 1.064 219 L CA 1.221 56.104 54.840 0.071 0.000 0.873 219 L CB -0.578 41.439 42.059 -0.071 0.000 1.139 219 L HN 0.110 nan 8.230 nan 0.000 0.490 220 T N -0.524 114.070 114.554 0.068 0.000 2.759 220 T HA -0.132 4.224 4.350 0.011 0.000 0.269 220 T C 1.637 176.346 174.700 0.014 0.000 1.042 220 T CA 1.360 63.499 62.100 0.065 0.000 1.140 220 T CB -0.620 68.312 68.868 0.107 0.000 0.864 220 T HN 0.512 nan 8.240 nan 0.000 0.455 221 G N 0.272 109.055 108.800 -0.028 0.000 2.498 221 G HA2 -0.203 3.763 3.960 0.011 0.000 0.219 221 G HA3 -0.203 3.763 3.960 0.011 0.000 0.219 221 G C 1.205 175.990 174.900 -0.191 0.000 1.119 221 G CA 0.440 45.469 45.100 -0.118 0.000 0.766 221 G HN 0.563 nan 8.290 nan 0.000 0.552 222 H N -0.629 118.469 119.070 0.046 0.000 2.575 222 H HA 0.083 4.645 4.556 0.010 0.000 0.267 222 H C 0.767 176.078 175.328 -0.029 0.000 0.966 222 H CA -0.249 55.840 56.048 0.070 0.000 1.165 222 H CB 0.205 30.051 29.762 0.139 0.000 1.433 222 H HN 0.302 nan 8.280 nan 0.000 0.544 223 N N 1.840 120.548 118.700 0.014 0.000 2.356 223 N HA -0.154 4.593 4.740 0.011 0.000 0.252 223 N C 0.575 176.046 175.510 -0.065 0.000 1.241 223 N CA 0.587 53.601 53.050 -0.060 0.000 0.861 223 N CB 0.207 38.669 38.487 -0.041 0.000 1.075 223 N HN 0.130 nan 8.380 nan 0.000 0.461 224 N N 0.685 119.319 118.700 -0.111 0.000 2.800 224 N HA -0.233 4.513 4.740 0.011 0.000 0.250 224 N C -1.559 173.833 175.510 -0.196 0.000 1.078 224 N CA 0.748 53.715 53.050 -0.138 0.000 0.804 224 N CB -1.380 37.041 38.487 -0.111 0.000 1.135 224 N HN 0.627 nan 8.380 nan 0.000 0.565 225 N N 0.088 118.734 118.700 -0.090 0.000 2.473 225 N HA 0.275 5.022 4.740 0.011 0.000 0.291 225 N C -0.121 175.462 175.510 0.122 0.000 1.083 225 N CA -0.230 52.798 53.050 -0.037 0.000 0.951 225 N CB 0.381 38.980 38.487 0.186 0.000 1.164 225 N HN 0.074 nan 8.380 nan 0.000 0.480 226 F N 0.804 120.943 119.950 0.314 0.000 2.490 226 F HA 0.126 4.658 4.527 0.008 0.000 0.336 226 F C 1.098 177.186 175.800 0.480 0.000 1.178 226 F CA -0.486 57.747 58.000 0.387 0.000 1.301 226 F CB 0.414 39.580 39.000 0.276 0.000 1.175 226 F HN 0.354 nan 8.300 nan 0.000 0.593 227 F N 1.023 121.310 119.950 0.561 0.000 2.418 227 F HA 0.352 4.884 4.527 0.009 0.000 0.341 227 F C 0.121 176.162 175.800 0.403 0.000 1.120 227 F CA 0.106 58.208 58.000 0.169 0.000 1.232 227 F CB 0.612 39.601 39.000 -0.019 0.000 1.175 227 F HN 0.253 nan 8.300 nan 0.000 0.569 228 S N 2.043 117.652 115.700 -0.151 0.000 2.548 228 S HA 0.650 5.126 4.470 0.011 0.000 0.286 228 S C -0.629 173.959 174.600 -0.019 0.000 1.098 228 S CA -0.709 57.585 58.200 0.157 0.000 0.930 228 S CB 1.883 65.230 63.200 0.245 0.000 1.070 228 S HN 0.787 nan 8.310 nan 0.000 0.480 229 T N -1.300 113.396 114.554 0.237 0.000 2.888 229 T HA 0.452 4.808 4.350 0.011 0.000 0.288 229 T C 1.089 175.861 174.700 0.120 0.000 1.063 229 T CA -1.080 61.107 62.100 0.144 0.000 1.010 229 T CB 1.182 70.213 68.868 0.272 0.000 1.214 229 T HN 0.598 nan 8.240 nan 0.000 0.533 230 K N 0.622 121.042 120.400 0.033 0.000 2.113 230 K HA -0.199 4.128 4.320 0.011 0.000 0.208 230 K C 1.072 177.685 176.600 0.022 0.000 1.047 230 K CA 2.187 58.478 56.287 0.006 0.000 0.928 230 K CB -0.552 31.844 32.500 -0.174 0.000 0.716 230 K HN 0.734 nan 8.250 nan 0.000 0.446 231 D N 0.037 120.460 120.400 0.038 0.000 2.349 231 D HA -0.074 4.572 4.640 0.011 0.000 0.214 231 D C 0.099 176.408 176.300 0.016 0.000 1.063 231 D CA 0.156 54.175 54.000 0.032 0.000 0.847 231 D CB 0.202 41.025 40.800 0.039 0.000 0.933 231 D HN 0.387 nan 8.370 nan 0.000 0.513 232 Q N 0.883 120.711 119.800 0.047 0.000 2.589 232 Q HA 0.142 4.489 4.340 0.011 0.000 0.245 232 Q C -1.791 174.213 176.000 0.007 0.000 0.931 232 Q CA -0.585 55.180 55.803 -0.063 0.000 0.730 232 Q CB 1.188 29.739 28.738 -0.312 0.000 1.315 232 Q HN -0.136 nan 8.270 nan 0.000 0.469 233 D N 2.844 123.240 120.400 -0.007 0.000 2.393 233 D HA 0.145 4.791 4.640 0.011 0.000 0.232 233 D C -0.319 176.010 176.300 0.049 0.000 1.192 233 D CA 0.003 54.030 54.000 0.045 0.000 0.882 233 D CB 0.709 41.527 40.800 0.030 0.000 1.038 233 D HN 0.504 nan 8.370 nan 0.000 0.499 234 N N 2.902 121.681 118.700 0.131 0.000 2.200 234 N HA 0.050 4.797 4.740 0.011 0.000 0.224 234 N C -0.289 175.430 175.510 0.349 0.000 1.179 234 N CA -0.305 52.862 53.050 0.196 0.000 0.877 234 N CB 0.502 39.108 38.487 0.199 0.000 1.072 234 N HN 0.549 nan 8.380 nan 0.000 0.519 235 D N -0.425 120.139 120.400 0.274 0.000 2.414 235 D HA 0.054 4.701 4.640 0.011 0.000 0.259 235 D C 1.167 177.600 176.300 0.222 0.000 1.269 235 D CA -0.545 53.626 54.000 0.285 0.000 1.028 235 D CB 0.655 41.625 40.800 0.283 0.000 1.093 235 D HN -0.101 nan 8.370 nan 0.000 0.545 236 V N -3.116 116.911 119.914 0.188 0.000 2.993 236 V HA 0.357 4.484 4.120 0.011 0.000 0.377 236 V C 0.108 176.265 176.094 0.105 0.000 1.318 236 V CA -0.459 61.921 62.300 0.134 0.000 1.312 236 V CB -0.773 31.112 31.823 0.104 0.000 1.342 236 V HN 0.471 nan 8.190 nan 0.000 0.544 237 S N -0.296 115.468 115.700 0.107 0.000 2.532 237 S HA 0.536 5.012 4.470 0.011 0.000 0.301 237 S C 1.114 175.748 174.600 0.057 0.000 1.083 237 S CA 0.101 58.348 58.200 0.079 0.000 1.025 237 S CB 2.229 65.481 63.200 0.087 0.000 1.056 237 S HN 0.444 nan 8.310 nan 0.000 0.494 238 S N 1.845 117.568 115.700 0.038 0.000 2.447 238 S HA 0.002 4.479 4.470 0.011 0.000 0.233 238 S C 1.016 175.623 174.600 0.012 0.000 1.006 238 S CA 0.731 58.945 58.200 0.023 0.000 0.957 238 S CB -0.249 62.959 63.200 0.014 0.000 0.773 238 S HN 0.844 nan 8.310 nan 0.000 0.507 239 S N 1.291 116.996 115.700 0.010 0.000 2.686 239 S HA 0.305 4.782 4.470 0.011 0.000 0.270 239 S C -0.345 174.249 174.600 -0.010 0.000 1.194 239 S CA -0.905 57.286 58.200 -0.014 0.000 0.990 239 S CB 0.559 63.738 63.200 -0.036 0.000 1.029 239 S HN 0.339 nan 8.310 nan 0.000 0.560 240 N N -0.497 118.180 118.700 -0.037 0.000 2.678 240 N HA 0.251 4.997 4.740 0.011 0.000 0.231 240 N C 0.559 176.015 175.510 -0.090 0.000 1.038 240 N CA -0.643 52.387 53.050 -0.034 0.000 0.932 240 N CB -0.029 38.444 38.487 -0.022 0.000 1.176 240 N HN 0.594 nan 8.380 nan 0.000 0.511 241 c N 2.120 120.654 118.600 -0.109 0.000 2.413 241 c HA -0.153 4.423 4.570 0.011 0.000 0.276 241 c C 2.718 176.517 174.090 -0.486 0.000 1.248 241 c CA 1.137 57.310 56.329 -0.260 0.000 1.742 241 c CB -1.276 41.025 42.510 -0.348 0.000 2.017 241 c HN 0.902 nan 8.230 nan 0.000 0.481 242 A N 0.431 123.019 122.820 -0.387 0.000 1.940 242 A HA -0.217 4.110 4.320 0.011 0.000 0.219 242 A C 2.033 179.689 177.584 0.120 0.000 1.176 242 A CA 1.792 53.787 52.037 -0.070 0.000 0.631 242 A CB -0.517 18.581 19.000 0.163 0.000 0.814 242 A HN 0.737 nan 8.150 nan 0.000 0.446 243 E N -0.691 119.545 120.200 0.061 0.000 2.107 243 E HA -0.157 4.200 4.350 0.011 0.000 0.191 243 E C 2.016 178.565 176.600 -0.085 0.000 0.982 243 E CA 1.039 57.493 56.400 0.090 0.000 0.809 243 E CB -0.122 29.609 29.700 0.051 0.000 0.756 243 E HN 0.614 nan 8.360 nan 0.000 0.459 244 K N -0.655 119.603 120.400 -0.237 0.000 2.144 244 K HA -0.199 4.127 4.320 0.011 0.000 0.209 244 K C 0.515 176.795 176.600 -0.533 0.000 1.047 244 K CA 1.684 57.616 56.287 -0.591 0.000 0.927 244 K CB 0.099 31.948 32.500 -1.085 0.000 0.716 244 K HN 0.086 nan 8.250 nan 0.000 0.454 245 F N -2.350 117.562 119.950 -0.062 0.000 2.958 245 F HA 0.110 4.644 4.527 0.011 0.000 0.418 245 F C -0.626 175.164 175.800 -0.016 0.000 0.961 245 F CA -0.424 57.569 58.000 -0.011 0.000 0.919 245 F CB 0.404 39.415 39.000 0.019 0.000 1.395 245 F HN -0.136 nan 8.300 nan 0.000 0.545 246 Q N 0.714 120.557 119.800 0.072 0.000 2.460 246 Q HA -0.132 4.215 4.340 0.011 0.000 0.311 246 Q C 0.354 176.457 176.000 0.172 0.000 1.396 246 Q CA 1.207 56.938 55.803 -0.120 0.000 0.838 246 Q CB -1.679 26.870 28.738 -0.315 0.000 1.140 246 Q HN 0.678 nan 8.270 nan 0.000 0.415 247 G N -1.368 107.665 108.800 0.388 0.000 2.871 247 G HA2 0.875 4.842 3.960 0.011 0.000 0.282 247 G HA3 0.875 4.842 3.960 0.011 0.000 0.282 247 G C -1.733 173.352 174.900 0.308 0.000 1.212 247 G CA 0.049 45.371 45.100 0.370 0.000 0.812 247 G HN 0.649 nan 8.290 nan 0.000 0.547 248 A N -1.070 121.765 122.820 0.025 0.000 2.465 248 A HA 0.750 5.077 4.320 0.011 0.000 0.292 248 A C -1.516 175.616 177.584 -0.752 0.000 1.041 248 A CA -0.328 51.433 52.037 -0.460 0.000 0.718 248 A CB 0.936 19.288 19.000 -1.080 0.000 1.266 248 A HN 1.185 nan 8.150 nan 0.000 0.403 249 W N 2.227 122.494 121.300 -1.721 0.000 2.929 249 W HA 0.293 4.962 4.660 0.015 0.000 0.363 249 W C -1.330 174.344 176.519 -1.410 0.000 1.168 249 W CA -0.739 55.611 57.345 -1.657 0.000 1.163 249 W CB 0.780 29.279 29.460 -1.601 0.000 1.455 249 W HN 0.752 nan 8.180 nan 0.000 0.568 250 W N 3.915 124.778 121.300 -0.728 0.000 1.395 250 W HA 0.173 4.841 4.660 0.014 0.000 0.451 250 W C -0.570 176.027 176.519 0.129 0.000 0.619 250 W CA -0.272 56.943 57.345 -0.216 0.000 2.212 250 W CB -1.149 28.213 29.460 -0.163 0.000 1.537 250 W HN 0.070 nan 8.180 nan 0.000 0.275 251 Y N 0.786 121.313 120.300 0.378 0.000 2.597 251 Y HA 0.094 4.651 4.550 0.011 0.000 0.336 251 Y C 1.206 177.332 175.900 0.377 0.000 1.216 251 Y CA 0.431 58.816 58.100 0.476 0.000 1.463 251 Y CB 0.692 39.343 38.460 0.317 0.000 1.303 251 Y HN 0.237 nan 8.280 nan 0.000 0.576 252 A N 1.528 124.645 122.820 0.494 0.000 2.759 252 A HA 0.212 4.539 4.320 0.011 0.000 0.214 252 A C -0.204 177.508 177.584 0.213 0.000 2.342 252 A CA 0.653 52.840 52.037 0.249 0.000 1.364 252 A CB 0.122 19.170 19.000 0.079 0.000 1.221 252 A HN 0.620 nan 8.150 nan 0.000 0.468 253 D N -1.759 118.730 120.400 0.148 0.000 2.714 253 D HA 0.377 5.024 4.640 0.011 0.000 0.264 253 D C -0.185 176.168 176.300 0.088 0.000 1.231 253 D CA -0.241 53.834 54.000 0.125 0.000 0.802 253 D CB 0.419 41.270 40.800 0.084 0.000 1.319 253 D HN 0.162 nan 8.370 nan 0.000 0.528 254 c N 0.578 119.234 118.600 0.093 0.000 2.426 254 c HA 0.375 4.952 4.570 0.011 0.000 0.436 254 c C 0.313 174.651 174.090 0.414 0.000 1.380 254 c CA 0.225 56.694 56.329 0.235 0.000 2.446 254 c CB -0.412 42.267 42.510 0.281 0.000 2.794 254 c HN 0.755 nan 8.230 nan 0.000 0.559 255 H N -2.459 116.714 119.070 0.172 0.000 3.042 255 H HA 0.661 5.223 4.556 0.010 0.000 0.346 255 H C -0.249 175.221 175.328 0.237 0.000 1.294 255 H CA 0.045 56.294 56.048 0.335 0.000 1.141 255 H CB 0.901 30.926 29.762 0.438 0.000 1.872 255 H HN -0.087 nan 8.280 nan 0.000 0.541 256 A N 1.288 124.422 122.820 0.522 0.000 2.192 256 A HA 0.404 4.731 4.320 0.011 0.000 0.208 256 A C 0.159 177.820 177.584 0.129 0.000 1.220 256 A CA 0.709 52.884 52.037 0.231 0.000 0.900 256 A CB -0.156 18.840 19.000 -0.008 0.000 0.937 256 A HN 0.978 nan 8.150 nan 0.000 0.487 257 S N -0.749 115.088 115.700 0.228 0.000 2.570 257 S HA 0.644 5.121 4.470 0.011 0.000 0.286 257 S C -0.890 173.180 174.600 -0.884 0.000 1.099 257 S CA -0.649 57.407 58.200 -0.240 0.000 0.913 257 S CB 1.554 64.605 63.200 -0.250 0.000 1.085 257 S HN 0.105 nan 8.310 nan 0.000 0.480 258 N N 0.943 119.035 118.700 -1.015 0.000 2.639 258 N HA 0.287 5.033 4.740 0.011 0.000 0.265 258 N C -0.009 174.986 175.510 -0.858 0.000 1.689 258 N CA -0.200 52.091 53.050 -1.265 0.000 0.813 258 N CB -0.157 37.686 38.487 -1.073 0.000 1.353 258 N HN 0.677 nan 8.380 nan 0.000 0.510 259 L N -0.663 119.920 121.223 -1.066 0.000 2.465 259 L HA 0.118 4.465 4.340 0.011 0.000 0.224 259 L C 0.646 177.402 176.870 -0.190 0.000 1.145 259 L CA 0.569 55.182 54.840 -0.378 0.000 0.834 259 L CB -0.045 41.979 42.059 -0.059 0.000 0.944 259 L HN 0.259 nan 8.230 nan 0.000 0.451 260 N N 0.429 119.024 118.700 -0.174 0.000 2.295 260 N HA 0.105 4.852 4.740 0.011 0.000 0.221 260 N C 0.761 176.338 175.510 0.112 0.000 1.129 260 N CA 0.141 53.256 53.050 0.107 0.000 0.836 260 N CB 0.502 39.203 38.487 0.356 0.000 1.040 260 N HN 0.182 nan 8.380 nan 0.000 0.494 261 G N -0.102 108.672 108.800 -0.043 0.000 2.508 261 G HA2 0.428 4.395 3.960 0.011 0.000 0.278 261 G HA3 0.428 4.395 3.960 0.011 0.000 0.278 261 G C 0.082 175.008 174.900 0.043 0.000 1.389 261 G CA -0.580 44.524 45.100 0.007 0.000 1.050 261 G HN 0.147 nan 8.290 nan 0.000 0.522 262 L N -0.509 120.717 121.223 0.004 0.000 2.426 262 L HA 0.099 4.445 4.340 0.011 0.000 0.271 262 L C -0.223 176.654 176.870 0.013 0.000 1.169 262 L CA -0.434 54.418 54.840 0.021 0.000 0.836 262 L CB 0.632 42.660 42.059 -0.052 0.000 1.112 262 L HN 0.484 nan 8.230 nan 0.000 0.465 263 Y N 3.732 124.026 120.300 -0.010 0.000 2.568 263 Y HA 0.150 4.706 4.550 0.011 0.000 0.338 263 Y C 0.876 176.764 175.900 -0.019 0.000 1.245 263 Y CA 0.085 58.189 58.100 0.007 0.000 1.667 263 Y CB -0.011 38.477 38.460 0.048 0.000 1.568 263 Y HN 0.498 nan 8.280 nan 0.000 0.471 264 L N 4.846 125.950 121.223 -0.199 0.000 2.592 264 L HA 0.085 4.431 4.340 0.011 0.000 0.227 264 L C 0.418 177.151 176.870 -0.228 0.000 1.127 264 L CA -0.028 54.697 54.840 -0.192 0.000 0.884 264 L CB -0.173 41.679 42.059 -0.345 0.000 1.065 264 L HN 0.710 nan 8.230 nan 0.000 0.457 265 M N 1.047 120.440 119.600 -0.345 0.000 3.655 265 M HA -0.212 4.275 4.480 0.011 0.000 0.163 265 M C 0.914 176.719 176.300 -0.824 0.000 1.450 265 M CA 0.759 55.673 55.300 -0.643 0.000 0.973 265 M CB -1.865 30.461 32.600 -0.458 0.000 1.310 265 M HN 0.543 nan 8.290 nan 0.000 0.488 266 G N 1.217 109.515 108.800 -0.837 0.000 2.509 266 G HA2 -0.222 3.745 3.960 0.011 0.000 0.259 266 G HA3 -0.222 3.745 3.960 0.011 0.000 0.259 266 G C -2.860 171.536 174.900 -0.839 0.000 1.169 266 G CA -0.341 44.084 45.100 -1.126 0.000 0.953 266 G HN 0.420 nan 8.290 nan 0.000 0.563 267 P HA 0.400 nan 4.420 nan 0.000 0.268 267 P C -0.428 176.798 177.300 -0.123 0.000 1.204 267 P CA 0.897 63.874 63.100 -0.205 0.000 0.768 267 P CB 0.366 32.028 31.700 -0.063 0.000 0.842 268 H N -1.323 117.691 119.070 -0.094 0.000 2.895 268 H HA 0.442 5.005 4.556 0.011 0.000 0.373 268 H C 0.276 175.607 175.328 0.006 0.000 1.174 268 H CA -0.850 55.163 56.048 -0.058 0.000 1.144 268 H CB 1.222 30.941 29.762 -0.071 0.000 1.793 268 H HN 0.265 nan 8.280 nan 0.000 0.551 269 E N 1.073 121.348 120.200 0.126 0.000 2.170 269 E HA -0.011 4.345 4.350 0.011 0.000 0.191 269 E C 0.220 176.923 176.600 0.171 0.000 0.981 269 E CA 0.761 57.220 56.400 0.099 0.000 0.830 269 E CB 0.247 29.986 29.700 0.066 0.000 0.775 269 E HN 0.705 nan 8.360 nan 0.000 0.470 270 S N 0.167 116.012 115.700 0.241 0.000 2.568 270 S HA -0.017 4.460 4.470 0.011 0.000 0.282 270 S C -0.380 174.460 174.600 0.400 0.000 1.338 270 S CA -0.571 57.785 58.200 0.259 0.000 1.045 270 S CB 0.344 63.642 63.200 0.162 0.000 0.873 270 S HN 0.176 nan 8.310 nan 0.000 0.516 271 Y N 2.341 122.763 120.300 0.204 0.000 2.365 271 Y HA 0.415 4.971 4.550 0.011 0.000 0.340 271 Y C 1.034 177.127 175.900 0.322 0.000 1.016 271 Y CA 0.351 58.581 58.100 0.217 0.000 1.196 271 Y CB 0.300 38.839 38.460 0.132 0.000 1.167 271 Y HN 1.228 nan 8.280 nan 0.000 0.509 272 A N 3.898 126.647 122.820 -0.119 0.000 2.861 272 A HA -0.335 3.992 4.320 0.011 0.000 0.261 272 A C 0.772 178.488 177.584 0.219 0.000 1.351 272 A CA 1.448 53.417 52.037 -0.113 0.000 0.904 272 A CB -2.310 16.183 19.000 -0.844 0.000 1.076 272 A HN 0.907 nan 8.150 nan 0.000 0.729 273 N N -0.078 118.763 118.700 0.235 0.000 2.214 273 N HA 0.367 5.114 4.740 0.011 0.000 0.214 273 N C 0.577 176.047 175.510 -0.066 0.000 1.132 273 N CA 0.889 54.031 53.050 0.153 0.000 0.856 273 N CB -0.246 38.321 38.487 0.135 0.000 1.020 273 N HN 0.815 nan 8.380 nan 0.000 0.509 274 G N 0.198 108.917 108.800 -0.134 0.000 2.642 274 G HA2 0.546 4.513 3.960 0.011 0.000 0.291 274 G HA3 0.546 4.513 3.960 0.011 0.000 0.291 274 G C -0.338 174.517 174.900 -0.076 0.000 1.345 274 G CA -0.924 44.048 45.100 -0.213 0.000 1.043 274 G HN 0.190 nan 8.290 nan 0.000 0.528 275 I N 2.258 122.793 120.570 -0.059 0.000 2.352 275 I HA 0.089 4.265 4.170 0.011 0.000 0.303 275 I C -0.431 175.776 176.117 0.150 0.000 1.194 275 I CA -0.228 61.064 61.300 -0.014 0.000 1.518 275 I CB -0.659 37.328 38.000 -0.022 0.000 1.489 275 I HN 0.110 nan 8.210 nan 0.000 0.702 276 N N 5.518 124.272 118.700 0.090 0.000 2.399 276 N HA 0.284 5.031 4.740 0.011 0.000 0.295 276 N C -1.213 174.426 175.510 0.216 0.000 1.048 276 N CA -0.452 52.716 53.050 0.197 0.000 0.886 276 N CB 2.462 41.043 38.487 0.157 0.000 1.185 276 N HN 0.544 nan 8.380 nan 0.000 0.487 277 W N 2.817 124.189 121.300 0.121 0.000 2.485 277 W HA 0.094 4.760 4.660 0.010 0.000 0.297 277 W C 0.667 177.166 176.519 -0.033 0.000 0.999 277 W CA -0.632 56.729 57.345 0.028 0.000 1.512 277 W CB 0.852 30.304 29.460 -0.012 0.000 1.322 277 W HN 0.634 nan 8.180 nan 0.000 0.419 278 S N 2.458 117.959 115.700 -0.332 0.000 2.419 278 S HA -0.198 4.279 4.470 0.011 0.000 0.233 278 S C 1.892 176.314 174.600 -0.297 0.000 1.016 278 S CA 1.349 59.240 58.200 -0.515 0.000 0.974 278 S CB -0.093 62.413 63.200 -1.157 0.000 0.786 278 S HN 0.470 nan 8.310 nan 0.000 0.492 279 A N 1.178 123.841 122.820 -0.261 0.000 2.070 279 A HA 0.427 4.753 4.320 0.011 0.000 0.220 279 A C 2.223 179.833 177.584 0.044 0.000 1.159 279 A CA 1.502 53.473 52.037 -0.109 0.000 0.656 279 A CB -0.909 18.017 19.000 -0.123 0.000 0.800 279 A HN 0.840 nan 8.150 nan 0.000 0.453 280 A N -1.321 121.606 122.820 0.178 0.000 2.050 280 A HA 0.282 4.609 4.320 0.011 0.000 0.214 280 A C 1.710 179.333 177.584 0.065 0.000 1.577 280 A CA 0.598 52.737 52.037 0.170 0.000 0.752 280 A CB 0.153 19.329 19.000 0.295 0.000 1.220 280 A HN 0.142 nan 8.150 nan 0.000 0.543 281 K N -0.132 120.321 120.400 0.088 0.000 2.358 281 K HA 0.347 4.674 4.320 0.011 0.000 0.200 281 K C 0.728 177.287 176.600 -0.069 0.000 1.030 281 K CA 0.686 56.912 56.287 -0.103 0.000 1.097 281 K CB 0.517 32.784 32.500 -0.388 0.000 0.862 281 K HN 0.812 nan 8.250 nan 0.000 0.534 282 G N 0.925 109.679 108.800 -0.077 0.000 2.660 282 G HA2 -0.304 3.662 3.960 0.011 0.000 0.215 282 G HA3 -0.304 3.662 3.960 0.011 0.000 0.215 282 G C -0.068 174.708 174.900 -0.207 0.000 1.345 282 G CA -0.396 44.602 45.100 -0.169 0.000 0.877 282 G HN 0.156 nan 8.290 nan 0.000 0.549 283 Y N 0.658 120.903 120.300 -0.092 0.000 2.457 283 Y HA 0.374 4.930 4.550 0.010 0.000 0.263 283 Y C 2.190 177.949 175.900 -0.235 0.000 1.164 283 Y CA 1.036 58.998 58.100 -0.230 0.000 1.274 283 Y CB 0.621 38.716 38.460 -0.608 0.000 1.097 283 Y HN 0.369 nan 8.280 nan 0.000 0.523 284 K N -0.672 119.662 120.400 -0.110 0.000 2.592 284 K HA 0.145 4.471 4.320 0.011 0.000 0.203 284 K C -1.266 174.998 176.600 -0.560 0.000 1.070 284 K CA -0.110 55.885 56.287 -0.488 0.000 1.062 284 K CB 0.652 33.029 32.500 -0.205 0.000 0.814 284 K HN 0.003 nan 8.250 nan 0.000 0.502 285 Y N 0.385 120.483 120.300 -0.336 0.000 2.354 285 Y HA 0.270 4.827 4.550 0.011 0.000 0.330 285 Y C -1.051 174.835 175.900 -0.024 0.000 1.011 285 Y CA -0.869 57.121 58.100 -0.183 0.000 1.099 285 Y CB 1.926 40.256 38.460 -0.217 0.000 1.179 285 Y HN -0.155 nan 8.280 nan 0.000 0.442 286 S N 5.921 121.492 115.700 -0.214 0.000 2.429 286 S HA 0.444 4.921 4.470 0.011 0.000 0.302 286 S C -1.022 173.493 174.600 -0.143 0.000 1.115 286 S CA -0.315 57.831 58.200 -0.090 0.000 1.095 286 S CB 0.063 63.177 63.200 -0.142 0.000 0.987 286 S HN 0.577 nan 8.310 nan 0.000 0.474 287 Y N 3.330 123.658 120.300 0.046 0.000 2.457 287 Y HA 0.147 4.704 4.550 0.012 0.000 0.341 287 Y C 1.710 177.507 175.900 -0.173 0.000 1.240 287 Y CA 0.318 58.452 58.100 0.057 0.000 1.437 287 Y CB 0.627 39.102 38.460 0.025 0.000 1.328 287 Y HN 0.706 nan 8.280 nan 0.000 0.588 288 K N 0.529 120.776 120.400 -0.255 0.000 2.076 288 K HA 0.070 4.397 4.320 0.011 0.000 0.204 288 K C -0.535 176.012 176.600 -0.088 0.000 1.051 288 K CA 0.950 56.852 56.287 -0.641 0.000 0.949 288 K CB 0.157 31.927 32.500 -1.217 0.000 0.726 288 K HN 0.415 nan 8.250 nan 0.000 0.443 289 V N 1.336 121.225 119.914 -0.041 0.000 2.656 289 V HA 0.269 4.395 4.120 0.011 0.000 0.307 289 V C -0.948 175.115 176.094 -0.052 0.000 1.051 289 V CA -0.851 61.441 62.300 -0.013 0.000 0.893 289 V CB 1.683 33.479 31.823 -0.044 0.000 0.999 289 V HN 0.367 nan 8.190 nan 0.000 0.426 290 S N 3.144 118.797 115.700 -0.078 0.000 2.547 290 S HA 0.823 5.300 4.470 0.011 0.000 0.281 290 S C -1.148 173.348 174.600 -0.174 0.000 1.118 290 S CA -0.793 57.315 58.200 -0.153 0.000 0.947 290 S CB 2.325 65.447 63.200 -0.131 0.000 1.053 290 S HN 0.719 nan 8.310 nan 0.000 0.482 291 E N 1.783 121.848 120.200 -0.225 0.000 2.308 291 E HA 0.463 4.820 4.350 0.011 0.000 0.275 291 E C -1.324 175.063 176.600 -0.355 0.000 0.890 291 E CA -0.526 55.704 56.400 -0.282 0.000 0.754 291 E CB 2.324 31.868 29.700 -0.260 0.000 1.207 291 E HN 0.682 nan 8.360 nan 0.000 0.426 292 M N 3.206 122.500 119.600 -0.509 0.000 2.321 292 M HA 0.457 4.944 4.480 0.011 0.000 0.315 292 M C -0.803 174.941 176.300 -0.927 0.000 1.052 292 M CA -0.684 54.175 55.300 -0.735 0.000 0.936 292 M CB 1.825 33.859 32.600 -0.944 0.000 1.639 292 M HN 0.367 nan 8.290 nan 0.000 0.433 293 K N 1.451 121.519 120.400 -0.552 0.000 2.551 293 K HA 0.822 5.149 4.320 0.011 0.000 0.269 293 K C -1.499 175.197 176.600 0.160 0.000 0.949 293 K CA -0.983 55.194 56.287 -0.183 0.000 0.849 293 K CB 2.246 34.639 32.500 -0.178 0.000 1.411 293 K HN 0.549 nan 8.250 nan 0.000 0.432 294 V N -1.624 118.527 119.914 0.394 0.000 2.914 294 V HA 0.802 4.929 4.120 0.011 0.000 0.314 294 V C -0.898 175.392 176.094 0.326 0.000 1.084 294 V CA -0.940 61.622 62.300 0.437 0.000 0.963 294 V CB 1.871 33.892 31.823 0.330 0.000 1.025 294 V HN 1.018 nan 8.190 nan 0.000 0.432 295 R N 2.446 123.005 120.500 0.098 0.000 2.604 295 R HA 0.577 4.923 4.340 0.011 0.000 0.270 295 R C -3.194 173.014 176.300 -0.153 0.000 1.052 295 R CA -1.786 54.164 56.100 -0.251 0.000 0.902 295 R CB 2.918 32.638 30.300 -0.966 0.000 1.233 295 R HN 0.601 nan 8.270 nan 0.000 0.455 296 P HA 0.021 nan 4.420 nan 0.000 0.262 296 P C -0.908 176.333 177.300 -0.098 0.000 1.182 296 P CA 0.284 63.332 63.100 -0.087 0.000 0.761 296 P CB 0.947 32.593 31.700 -0.090 0.000 0.795 297 A N 0.000 122.797 122.820 -0.039 0.000 2.254 297 A HA 0.000 4.327 4.320 0.011 0.000 0.244 297 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 297 A CB 0.000 19.015 19.000 0.024 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486