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 2j3g_1_C DATA FIRST_RESID 76 DATA SEQUENCE GPRTcKDLLD RGHFLSGWHT IYLPDCRPLT VLcDMDTDGG GWTVFQRRVD DATA SEQUENCE GSVDFYRDWA TYKQGFGSRL GEFWLGNDNI HALTAQGTSE LRTDLVDFED DATA SEQUENCE NYQFAKYRSF KVADEAEKYN LVLGAFVEGS AGDSLTFHNN QSFSTKDQDN DATA SEQUENCE DLNTGNcAVM FQGAWWYKNc HTSNLNGRYL RGTHGSFANG INWKSGKGYN DATA SEQUENCE YSYKVSEMKV RPA 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 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 76 G C 0.000 174.939 174.900 0.064 0.000 0.946 76 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 77 P HA 0.278 nan 4.420 nan 0.000 0.276 77 P C 0.359 177.718 177.300 0.098 0.000 1.253 77 P CA -0.369 62.776 63.100 0.074 0.000 0.766 77 P CB 1.870 33.588 31.700 0.030 0.000 0.845 78 R N 1.035 121.557 120.500 0.038 0.000 2.206 78 R HA 0.138 4.478 4.340 0.000 0.000 0.198 78 R C 1.036 177.330 176.300 -0.011 0.000 0.986 78 R CA 0.669 56.790 56.100 0.034 0.000 1.029 78 R CB 0.077 30.386 30.300 0.014 0.000 0.966 78 R HN 0.605 nan 8.270 nan 0.000 0.487 79 T N -4.635 109.893 114.554 -0.043 0.000 2.841 79 T HA 0.199 4.549 4.350 0.000 0.000 0.296 79 T C 0.833 175.472 174.700 -0.102 0.000 1.166 79 T CA -0.965 61.096 62.100 -0.066 0.000 1.007 79 T CB 1.450 70.276 68.868 -0.071 0.000 1.253 79 T HN -0.010 nan 8.240 nan 0.000 0.511 80 c N 0.513 119.047 118.600 -0.110 0.000 2.419 80 c HA 0.051 4.621 4.570 0.000 0.000 0.281 80 c C 2.677 176.667 174.090 -0.168 0.000 1.336 80 c CA 0.868 57.105 56.329 -0.154 0.000 1.770 80 c CB -1.254 41.188 42.510 -0.113 0.000 1.929 80 c HN 1.066 nan 8.230 nan 0.000 0.509 81 K N 1.708 122.014 120.400 -0.157 0.000 2.063 81 K HA -0.139 4.181 4.320 0.000 0.000 0.208 81 K C 1.427 177.945 176.600 -0.136 0.000 1.048 81 K CA 1.826 58.014 56.287 -0.165 0.000 0.928 81 K CB -0.490 31.906 32.500 -0.173 0.000 0.713 81 K HN 0.374 nan 8.250 nan 0.000 0.442 82 D N 0.188 120.519 120.400 -0.115 0.000 2.104 82 D HA -0.161 4.479 4.640 0.000 0.000 0.194 82 D C 1.904 178.141 176.300 -0.104 0.000 0.994 82 D CA 1.250 55.195 54.000 -0.092 0.000 0.830 82 D CB -0.192 40.570 40.800 -0.064 0.000 0.959 82 D HN 0.197 nan 8.370 nan 0.000 0.452 83 L N 0.055 121.185 121.223 -0.155 0.000 2.083 83 L HA -0.164 4.176 4.340 0.000 0.000 0.209 83 L C 2.383 179.164 176.870 -0.149 0.000 1.083 83 L CA 0.420 55.146 54.840 -0.190 0.000 0.752 83 L CB -0.332 41.445 42.059 -0.471 0.000 0.899 83 L HN 0.082 nan 8.230 nan 0.000 0.433 84 L N -0.140 120.965 121.223 -0.197 0.000 1.994 84 L HA -0.248 4.093 4.340 0.000 0.000 0.208 84 L C 2.122 178.849 176.870 -0.237 0.000 1.071 84 L CA 1.941 56.644 54.840 -0.228 0.000 0.745 84 L CB -0.739 41.223 42.059 -0.161 0.000 0.892 84 L HN 0.225 nan 8.230 nan 0.000 0.431 85 D N -0.319 119.993 120.400 -0.148 0.000 2.182 85 D HA -0.185 4.455 4.640 0.000 0.000 0.201 85 D C 1.963 178.195 176.300 -0.112 0.000 0.986 85 D CA 1.116 55.051 54.000 -0.108 0.000 0.847 85 D CB -0.071 40.684 40.800 -0.075 0.000 0.942 85 D HN 0.420 nan 8.370 nan 0.000 0.467 86 R N -0.377 120.057 120.500 -0.110 0.000 2.319 86 R HA 0.196 4.536 4.340 0.000 0.000 0.204 86 R C 1.135 177.305 176.300 -0.218 0.000 0.954 86 R CA 0.450 56.494 56.100 -0.093 0.000 1.066 86 R CB 0.265 30.564 30.300 -0.001 0.000 0.991 86 R HN 0.093 nan 8.270 nan 0.000 0.486 87 G N 0.847 109.407 108.800 -0.399 0.000 2.142 87 G HA2 -0.266 3.694 3.960 0.000 0.000 0.225 87 G HA3 -0.266 3.694 3.960 0.000 0.000 0.225 87 G C -0.727 173.620 174.900 -0.921 0.000 1.015 87 G CA -0.399 44.274 45.100 -0.713 0.000 0.716 87 G HN 0.481 nan 8.290 nan 0.000 0.508 88 H N -0.789 117.890 119.070 -0.652 0.000 2.690 88 H HA 0.544 5.100 4.556 0.000 0.000 0.289 88 H C 0.715 175.774 175.328 -0.448 0.000 1.089 88 H CA -0.395 55.417 56.048 -0.394 0.000 1.299 88 H CB 0.392 29.980 29.762 -0.289 0.000 1.405 88 H HN 0.205 nan 8.280 nan 0.000 0.463 89 F N 1.395 121.398 119.950 0.089 0.000 2.731 89 F HA 0.139 4.666 4.527 0.000 0.000 0.298 89 F C -0.081 175.759 175.800 0.067 0.000 1.106 89 F CA -0.246 57.785 58.000 0.052 0.000 1.329 89 F CB 0.557 39.568 39.000 0.018 0.000 1.100 89 F HN 0.318 nan 8.300 nan 0.000 0.592 90 L N 0.410 121.780 121.223 0.245 0.000 2.289 90 L HA 0.322 4.662 4.340 0.000 0.000 0.285 90 L C 0.577 177.549 176.870 0.170 0.000 1.049 90 L CA -0.544 54.404 54.840 0.181 0.000 0.804 90 L CB 1.081 43.237 42.059 0.161 0.000 1.195 90 L HN -0.165 nan 8.230 nan 0.000 0.428 91 S N 1.430 117.198 115.700 0.113 0.000 2.568 91 S HA 0.653 5.124 4.470 0.000 0.000 0.282 91 S C 0.409 175.043 174.600 0.056 0.000 1.338 91 S CA 0.374 58.621 58.200 0.077 0.000 1.045 91 S CB 0.648 63.867 63.200 0.033 0.000 0.873 91 S HN 0.992 nan 8.310 nan 0.000 0.516 92 G N 0.967 109.764 108.800 -0.005 0.000 2.324 92 G HA2 0.271 4.232 3.960 0.000 0.000 0.293 92 G HA3 0.271 4.232 3.960 0.000 0.000 0.293 92 G C -2.188 172.565 174.900 -0.245 0.000 1.297 92 G CA -1.150 43.881 45.100 -0.115 0.000 0.853 92 G HN 0.577 nan 8.290 nan 0.000 0.535 93 W N 0.779 121.965 121.300 -0.190 0.000 2.345 93 W HA 0.683 5.343 4.660 0.001 0.000 0.308 93 W C 0.369 176.677 176.519 -0.352 0.000 1.273 93 W CA 0.299 57.528 57.345 -0.193 0.000 1.243 93 W CB 0.795 30.147 29.460 -0.181 0.000 1.260 93 W HN 0.563 nan 8.180 nan 0.000 0.509 94 H N -0.111 118.981 119.070 0.036 0.000 2.865 94 H HA 0.394 4.951 4.556 0.001 0.000 0.372 94 H C -0.189 175.099 175.328 -0.067 0.000 1.173 94 H CA -0.997 55.016 56.048 -0.058 0.000 1.147 94 H CB 1.998 31.656 29.762 -0.174 0.000 1.805 94 H HN 0.187 nan 8.280 nan 0.000 0.553 95 T N 2.378 116.940 114.554 0.013 0.000 2.806 95 T HA 0.558 4.908 4.350 0.000 0.000 0.290 95 T C 0.022 174.591 174.700 -0.219 0.000 0.966 95 T CA -0.645 61.384 62.100 -0.118 0.000 1.060 95 T CB -0.222 68.540 68.868 -0.178 0.000 0.927 95 T HN 0.527 nan 8.240 nan 0.000 0.485 96 I N 1.545 121.953 120.570 -0.270 0.000 3.133 96 I HA 0.677 4.847 4.170 0.000 0.000 0.311 96 I C -1.508 174.320 176.117 -0.482 0.000 1.072 96 I CA -1.809 59.328 61.300 -0.273 0.000 1.015 96 I CB 1.815 39.745 38.000 -0.116 0.000 1.233 96 I HN 0.517 nan 8.210 nan 0.000 0.473 97 Y N 2.162 122.449 120.300 -0.021 0.000 2.328 97 Y HA 0.573 5.123 4.550 0.000 0.000 0.333 97 Y C -0.109 175.777 175.900 -0.023 0.000 0.958 97 Y CA -0.709 57.380 58.100 -0.018 0.000 1.167 97 Y CB 1.529 39.978 38.460 -0.017 0.000 1.151 97 Y HN 0.346 nan 8.280 nan 0.000 0.470 98 L N 5.011 126.288 121.223 0.090 0.000 2.476 98 L HA 0.154 4.494 4.340 0.000 0.000 0.264 98 L C -1.326 175.572 176.870 0.047 0.000 1.224 98 L CA -1.550 53.315 54.840 0.041 0.000 0.821 98 L CB 0.179 42.248 42.059 0.016 0.000 1.101 98 L HN 0.419 nan 8.230 nan 0.000 0.488 99 P HA -0.140 nan 4.420 nan 0.000 0.224 99 P C 0.208 177.514 177.300 0.010 0.000 1.142 99 P CA 1.180 64.280 63.100 0.001 0.000 0.778 99 P CB 0.118 31.802 31.700 -0.026 0.000 0.764 100 D N -3.655 116.758 120.400 0.022 0.000 2.398 100 D HA 0.117 4.757 4.640 0.000 0.000 0.210 100 D C 0.665 176.991 176.300 0.045 0.000 1.094 100 D CA -0.118 53.900 54.000 0.029 0.000 0.839 100 D CB -0.067 40.752 40.800 0.032 0.000 0.963 100 D HN -0.005 nan 8.370 nan 0.000 0.506 101 C N 0.133 119.475 119.300 0.069 0.000 5.731 101 C HA -0.191 4.269 4.460 0.000 0.000 0.226 101 C C 0.884 175.975 174.990 0.170 0.000 1.398 101 C CA -0.362 58.719 59.018 0.104 0.000 1.253 101 C CB -1.705 26.063 27.740 0.047 0.000 2.267 101 C HN 0.353 nan 8.230 nan 0.000 0.620 102 R N 2.023 122.591 120.500 0.113 0.000 2.489 102 R HA 0.262 4.603 4.340 0.000 0.000 0.287 102 R C -2.191 174.160 176.300 0.084 0.000 1.053 102 R CA -0.479 55.676 56.100 0.093 0.000 1.036 102 R CB 0.647 30.975 30.300 0.047 0.000 0.966 102 R HN 0.341 nan 8.270 nan 0.000 0.432 103 P HA 0.051 nan 4.420 nan 0.000 0.281 103 P C -1.009 176.191 177.300 -0.166 0.000 1.286 103 P CA 0.178 63.146 63.100 -0.221 0.000 0.772 103 P CB 0.722 32.315 31.700 -0.179 0.000 0.862 104 L N 3.773 124.882 121.223 -0.191 0.000 2.341 104 L HA 0.355 4.695 4.340 0.000 0.000 0.278 104 L C -0.071 176.742 176.870 -0.096 0.000 1.005 104 L CA -0.511 54.264 54.840 -0.108 0.000 0.818 104 L CB 2.027 44.047 42.059 -0.065 0.000 1.259 104 L HN 0.232 nan 8.230 nan 0.000 0.418 105 T N 4.140 118.668 114.554 -0.044 0.000 2.739 105 T HA 0.359 4.710 4.350 0.000 0.000 0.298 105 T C -0.017 174.807 174.700 0.207 0.000 0.929 105 T CA -0.339 61.785 62.100 0.041 0.000 1.014 105 T CB 0.665 69.537 68.868 0.006 0.000 0.914 105 T HN 0.417 nan 8.240 nan 0.000 0.509 106 V N 2.063 122.079 119.914 0.170 0.000 3.019 106 V HA 0.754 4.874 4.120 0.000 0.000 0.317 106 V C -0.431 175.477 176.094 -0.310 0.000 1.094 106 V CA -1.499 60.823 62.300 0.037 0.000 1.000 106 V CB 1.684 33.486 31.823 -0.036 0.000 1.060 106 V HN 0.558 nan 8.190 nan 0.000 0.443 107 L N 3.100 123.772 121.223 -0.918 0.000 2.278 107 L HA 0.555 4.895 4.340 0.000 0.000 0.287 107 L C -0.136 176.498 176.870 -0.393 0.000 1.072 107 L CA 0.151 54.332 54.840 -1.098 0.000 0.819 107 L CB -0.135 41.131 42.059 -1.321 0.000 1.176 107 L HN 0.934 nan 8.230 nan 0.000 0.435 108 c N 3.917 122.385 118.600 -0.221 0.000 2.307 108 c HA 0.350 4.920 4.570 0.000 0.000 0.340 108 c C 0.149 174.218 174.090 -0.035 0.000 1.275 108 c CA -0.823 55.463 56.329 -0.072 0.000 1.811 108 c CB 0.424 42.904 42.510 -0.049 0.000 2.372 108 c HN 0.720 nan 8.230 nan 0.000 0.531 109 D N 3.664 124.085 120.400 0.036 0.000 2.396 109 D HA 0.252 4.892 4.640 0.000 0.000 0.225 109 D C 0.569 176.948 176.300 0.132 0.000 1.121 109 D CA -0.330 53.713 54.000 0.072 0.000 0.853 109 D CB 0.699 41.539 40.800 0.067 0.000 1.043 109 D HN 0.343 nan 8.370 nan 0.000 0.500 110 M N 2.189 121.841 119.600 0.087 0.000 2.495 110 M HA 0.060 4.540 4.480 0.000 0.000 0.237 110 M C 0.851 177.216 176.300 0.108 0.000 1.131 110 M CA 0.147 55.499 55.300 0.087 0.000 1.032 110 M CB -0.057 32.591 32.600 0.081 0.000 1.513 110 M HN 0.358 nan 8.290 nan 0.000 0.488 111 D N 0.309 120.768 120.400 0.098 0.000 2.725 111 D HA 0.044 4.684 4.640 0.000 0.000 0.269 111 D C -0.060 176.270 176.300 0.050 0.000 1.018 111 D CA 0.788 54.824 54.000 0.060 0.000 0.956 111 D CB 0.499 41.313 40.800 0.023 0.000 1.141 111 D HN 0.101 nan 8.370 nan 0.000 0.478 112 T N 1.846 116.427 114.554 0.044 0.000 2.928 112 T HA 0.008 4.358 4.350 0.000 0.000 0.305 112 T C 0.018 174.799 174.700 0.134 0.000 1.035 112 T CA 0.152 62.238 62.100 -0.022 0.000 1.145 112 T CB 0.499 69.249 68.868 -0.198 0.000 0.963 112 T HN 0.151 nan 8.240 nan 0.000 0.545 113 D N 1.647 122.062 120.400 0.025 0.000 2.755 113 D HA -0.215 4.425 4.640 0.000 0.000 0.227 113 D C 1.260 177.679 176.300 0.199 0.000 1.211 113 D CA 1.876 55.932 54.000 0.094 0.000 0.663 113 D CB -1.327 39.535 40.800 0.103 0.000 0.983 113 D HN 1.132 nan 8.370 nan 0.000 0.407 114 G N -0.797 108.061 108.800 0.097 0.000 2.225 114 G HA2 0.032 3.993 3.960 0.000 0.000 0.254 114 G HA3 0.032 3.993 3.960 0.000 0.000 0.254 114 G C 1.369 176.292 174.900 0.040 0.000 0.988 114 G CA 0.732 45.861 45.100 0.049 0.000 0.625 114 G HN 1.897 nan 8.290 nan 0.000 0.527 115 G N -1.168 107.708 108.800 0.127 0.000 2.828 115 G HA2 0.456 4.416 3.960 0.000 0.000 0.463 115 G HA3 0.456 4.416 3.960 0.000 0.000 0.463 115 G C 1.476 176.300 174.900 -0.127 0.000 1.394 115 G CA 1.225 46.386 45.100 0.101 0.000 0.862 115 G HN 2.576 nan 8.290 nan 0.000 0.540 116 G N -2.378 106.362 108.800 -0.100 0.000 2.132 116 G HA2 -0.112 3.848 3.960 0.000 0.000 0.234 116 G HA3 -0.112 3.848 3.960 0.000 0.000 0.234 116 G C 0.293 175.033 174.900 -0.265 0.000 0.989 116 G CA 0.878 45.847 45.100 -0.218 0.000 0.676 116 G HN 1.542 nan 8.290 nan 0.000 0.522 117 W N 0.589 121.856 121.300 -0.055 0.000 2.376 117 W HA 0.608 5.268 4.660 0.000 0.000 0.322 117 W C 0.578 177.067 176.519 -0.050 0.000 1.160 117 W CA -0.342 56.979 57.345 -0.041 0.000 1.218 117 W CB 1.136 30.569 29.460 -0.046 0.000 1.205 117 W HN 0.041 nan 8.180 nan 0.000 0.559 118 T N 2.971 117.655 114.554 0.216 0.000 2.733 118 T HA 0.339 4.690 4.350 0.000 0.000 0.294 118 T C -0.241 174.564 174.700 0.174 0.000 0.956 118 T CA -0.633 61.542 62.100 0.126 0.000 0.987 118 T CB 0.438 69.360 68.868 0.090 0.000 0.920 118 T HN 0.092 nan 8.240 nan 0.000 0.470 119 V N 5.545 125.506 119.914 0.078 0.000 2.461 119 V HA 0.265 4.385 4.120 0.000 0.000 0.275 119 V C 0.601 176.796 176.094 0.169 0.000 1.047 119 V CA -0.283 62.039 62.300 0.037 0.000 0.955 119 V CB 0.071 31.896 31.823 0.003 0.000 0.988 119 V HN 0.980 nan 8.190 nan 0.000 0.471 120 F N 1.116 121.070 119.950 0.007 0.000 2.728 120 F HA 0.501 5.028 4.527 0.000 0.000 0.314 120 F C 0.452 176.102 175.800 -0.250 0.000 1.094 120 F CA -0.170 57.797 58.000 -0.055 0.000 1.217 120 F CB 0.402 39.276 39.000 -0.211 0.000 1.056 120 F HN 0.437 nan 8.300 nan 0.000 0.577 121 Q N 1.946 121.335 119.800 -0.685 0.000 2.315 121 Q HA 0.459 4.799 4.340 0.000 0.000 0.273 121 Q C -1.681 173.945 176.000 -0.623 0.000 1.053 121 Q CA -0.584 54.906 55.803 -0.523 0.000 0.817 121 Q CB 2.910 31.565 28.738 -0.138 0.000 1.326 121 Q HN 0.527 nan 8.270 nan 0.000 0.423 122 R N 2.929 123.028 120.500 -0.668 0.000 2.512 122 R HA 0.444 4.784 4.340 0.000 0.000 0.291 122 R C -1.305 174.871 176.300 -0.206 0.000 1.097 122 R CA -0.512 55.315 56.100 -0.455 0.000 0.940 122 R CB 1.054 31.027 30.300 -0.545 0.000 1.198 122 R HN 0.496 nan 8.270 nan 0.000 0.429 123 R N 3.484 123.891 120.500 -0.154 0.000 2.494 123 R HA 0.396 4.736 4.340 0.000 0.000 0.305 123 R C -0.373 175.934 176.300 0.011 0.000 0.959 123 R CA -0.605 55.449 56.100 -0.076 0.000 0.864 123 R CB 2.040 32.287 30.300 -0.089 0.000 1.159 123 R HN 0.476 nan 8.270 nan 0.000 0.446 124 V N 1.064 120.992 119.914 0.024 0.000 3.245 124 V HA -0.019 4.101 4.120 0.000 0.000 0.246 124 V C -0.198 175.877 176.094 -0.031 0.000 1.487 124 V CA 1.210 63.522 62.300 0.020 0.000 1.154 124 V CB 0.660 32.490 31.823 0.011 0.000 0.971 124 V HN 0.872 nan 8.190 nan 0.000 0.443 125 D N -1.637 118.582 120.400 -0.301 0.000 2.480 125 D HA 0.251 4.891 4.640 0.000 0.000 0.276 125 D C 1.261 177.048 176.300 -0.856 0.000 1.294 125 D CA 0.836 54.575 54.000 -0.434 0.000 0.829 125 D CB 0.334 41.050 40.800 -0.139 0.000 1.242 125 D HN 0.667 nan 8.370 nan 0.000 0.513 126 G N 0.747 108.880 108.800 -1.111 0.000 2.143 126 G HA2 -0.342 3.618 3.960 0.000 0.000 0.249 126 G HA3 -0.342 3.618 3.960 0.000 0.000 0.249 126 G C 1.164 175.949 174.900 -0.191 0.000 0.981 126 G CA 0.919 45.579 45.100 -0.733 0.000 0.665 126 G HN 0.844 nan 8.290 nan 0.000 0.528 127 S N -1.759 113.872 115.700 -0.114 0.000 2.461 127 S HA 0.399 4.870 4.470 0.000 0.000 0.228 127 S C 0.883 175.529 174.600 0.076 0.000 1.005 127 S CA 0.943 59.141 58.200 -0.003 0.000 0.942 127 S CB 0.564 63.768 63.200 0.008 0.000 0.776 127 S HN 0.908 nan 8.310 nan 0.000 0.514 128 V N 2.425 122.436 119.914 0.162 0.000 2.513 128 V HA 0.414 4.535 4.120 0.000 0.000 0.299 128 V C -0.626 175.665 176.094 0.328 0.000 1.035 128 V CA -0.993 61.449 62.300 0.238 0.000 0.889 128 V CB 1.650 33.664 31.823 0.318 0.000 0.988 128 V HN 0.225 nan 8.190 nan 0.000 0.440 129 D N 2.330 122.843 120.400 0.189 0.000 2.343 129 D HA 0.234 4.874 4.640 0.000 0.000 0.255 129 D C 0.059 176.442 176.300 0.139 0.000 1.187 129 D CA 0.114 54.226 54.000 0.187 0.000 0.875 129 D CB 0.828 41.670 40.800 0.070 0.000 1.136 129 D HN 0.367 nan 8.370 nan 0.000 0.469 130 F N 2.560 122.616 119.950 0.177 0.000 2.695 130 F HA 0.127 4.654 4.527 0.000 0.000 0.303 130 F C 0.325 176.289 175.800 0.273 0.000 1.091 130 F CA -0.425 57.735 58.000 0.267 0.000 1.300 130 F CB -0.061 39.167 39.000 0.380 0.000 1.071 130 F HN 0.400 nan 8.300 nan 0.000 0.578 131 Y N 3.323 123.729 120.300 0.176 0.000 2.636 131 Y HA 0.372 4.922 4.550 0.000 0.000 0.334 131 Y C 0.073 175.996 175.900 0.038 0.000 1.286 131 Y CA -0.824 57.349 58.100 0.122 0.000 1.688 131 Y CB -0.664 37.847 38.460 0.086 0.000 1.662 131 Y HN -0.160 nan 8.280 nan 0.000 0.465 132 R N 1.938 122.387 120.500 -0.085 0.000 2.888 132 R HA 0.283 4.623 4.340 0.000 0.000 0.266 132 R C -0.508 175.775 176.300 -0.029 0.000 1.020 132 R CA -0.897 55.089 56.100 -0.190 0.000 0.963 132 R CB 0.922 30.922 30.300 -0.500 0.000 1.197 132 R HN 0.587 nan 8.270 nan 0.000 0.481 133 D N -0.681 119.701 120.400 -0.032 0.000 2.411 133 D HA -0.029 4.611 4.640 0.000 0.000 0.251 133 D C 1.005 177.465 176.300 0.267 0.000 1.201 133 D CA -0.576 53.478 54.000 0.089 0.000 0.996 133 D CB 0.588 41.421 40.800 0.056 0.000 1.101 133 D HN 0.493 nan 8.370 nan 0.000 0.504 134 W N 0.464 121.842 121.300 0.131 0.000 2.335 134 W HA -0.264 4.396 4.660 0.000 0.000 0.311 134 W C 1.782 178.445 176.519 0.241 0.000 1.213 134 W CA 2.385 59.859 57.345 0.216 0.000 1.274 134 W CB -0.464 29.095 29.460 0.165 0.000 1.148 134 W HN 0.533 nan 8.180 nan 0.000 0.498 135 A N 0.295 123.328 122.820 0.356 0.000 1.933 135 A HA -0.196 4.124 4.320 0.000 0.000 0.218 135 A C 1.923 179.583 177.584 0.127 0.000 1.175 135 A CA 2.477 54.654 52.037 0.233 0.000 0.628 135 A CB -1.195 17.925 19.000 0.200 0.000 0.814 135 A HN 0.322 nan 8.150 nan 0.000 0.444 136 T N -1.608 113.005 114.554 0.099 0.000 2.812 136 T HA -0.102 4.248 4.350 0.000 0.000 0.264 136 T C 1.701 176.473 174.700 0.120 0.000 1.042 136 T CA 1.499 63.622 62.100 0.039 0.000 1.140 136 T CB -0.424 68.353 68.868 -0.153 0.000 0.870 136 T HN 0.530 nan 8.240 nan 0.000 0.445 137 Y N 1.597 121.952 120.300 0.091 0.000 2.352 137 Y HA -0.032 4.518 4.550 0.001 0.000 0.292 137 Y C 2.521 178.419 175.900 -0.003 0.000 1.136 137 Y CA 1.000 59.157 58.100 0.094 0.000 1.227 137 Y CB -0.086 38.338 38.460 -0.059 0.000 0.991 137 Y HN 0.093 nan 8.280 nan 0.000 0.545 138 K N 0.775 121.169 120.400 -0.010 0.000 2.057 138 K HA -0.232 4.089 4.320 0.000 0.000 0.206 138 K C 1.827 178.441 176.600 0.024 0.000 1.050 138 K CA 1.901 58.146 56.287 -0.070 0.000 0.935 138 K CB -0.094 32.410 32.500 0.007 0.000 0.715 138 K HN 0.534 nan 8.250 nan 0.000 0.439 139 Q N -0.593 119.253 119.800 0.078 0.000 2.402 139 Q HA 0.184 4.524 4.340 0.000 0.000 0.206 139 Q C 0.316 176.361 176.000 0.075 0.000 0.919 139 Q CA 0.393 56.239 55.803 0.071 0.000 0.923 139 Q CB 0.579 29.362 28.738 0.074 0.000 1.048 139 Q HN 0.284 nan 8.270 nan 0.000 0.515 140 G N 1.135 110.019 108.800 0.140 0.000 2.675 140 G HA2 0.042 4.002 3.960 0.000 0.000 0.686 140 G HA3 0.042 4.002 3.960 0.000 0.000 0.686 140 G C -0.692 174.293 174.900 0.142 0.000 1.215 140 G CA -0.450 44.712 45.100 0.104 0.000 0.777 140 G HN 0.542 nan 8.290 nan 0.000 0.638 141 F N -1.039 118.916 119.950 0.010 0.000 2.741 141 F HA 0.933 5.460 4.527 0.000 0.000 0.313 141 F C 0.755 176.547 175.800 -0.013 0.000 1.153 141 F CA -0.011 57.948 58.000 -0.068 0.000 0.931 141 F CB 1.049 39.929 39.000 -0.199 0.000 1.335 141 F HN 2.481 nan 8.300 nan 0.000 0.460 142 G N 0.630 109.563 108.800 0.222 0.000 2.418 142 G HA2 0.379 4.340 3.960 0.000 0.000 0.206 142 G HA3 0.379 4.340 3.960 0.000 0.000 0.206 142 G C -1.229 173.736 174.900 0.108 0.000 1.202 142 G CA -0.340 44.872 45.100 0.187 0.000 1.061 142 G HN 1.711 nan 8.290 nan 0.000 0.563 143 S N -1.103 114.687 115.700 0.149 0.000 2.548 143 S HA 0.624 5.094 4.470 0.000 0.000 0.276 143 S C 1.132 175.733 174.600 0.001 0.000 1.129 143 S CA 0.046 58.263 58.200 0.028 0.000 0.931 143 S CB 1.625 64.858 63.200 0.056 0.000 1.068 143 S HN 0.753 nan 8.310 nan 0.000 0.480 144 R N 2.180 122.486 120.500 -0.323 0.000 2.237 144 R HA 0.005 4.345 4.340 0.000 0.000 0.219 144 R C 0.916 177.227 176.300 0.018 0.000 1.080 144 R CA 0.734 56.501 56.100 -0.556 0.000 0.995 144 R CB -0.302 29.189 30.300 -1.348 0.000 0.875 144 R HN 0.461 nan 8.270 nan 0.000 0.462 145 L N -0.936 120.300 121.223 0.021 0.000 2.418 145 L HA 0.094 4.434 4.340 0.000 0.000 0.218 145 L C 1.445 178.416 176.870 0.168 0.000 1.125 145 L CA 1.252 56.147 54.840 0.091 0.000 0.835 145 L CB -0.292 41.785 42.059 0.030 0.000 0.953 145 L HN 0.245 nan 8.230 nan 0.000 0.454 146 G N -1.900 107.034 108.800 0.224 0.000 3.551 146 G HA2 0.182 4.142 3.960 0.000 0.000 0.174 146 G HA3 0.182 4.142 3.960 0.000 0.000 0.174 146 G C -0.663 174.433 174.900 0.328 0.000 1.280 146 G CA -0.438 44.797 45.100 0.224 0.000 1.236 146 G HN 0.132 nan 8.290 nan 0.000 0.731 147 E N 0.194 120.562 120.200 0.281 0.000 2.313 147 E HA 0.564 4.914 4.350 0.000 0.000 0.272 147 E C -1.026 175.840 176.600 0.442 0.000 1.038 147 E CA -0.278 56.309 56.400 0.313 0.000 0.863 147 E CB 1.586 31.494 29.700 0.347 0.000 1.060 147 E HN 0.463 nan 8.360 nan 0.000 0.402 148 F N -1.120 119.027 119.950 0.328 0.000 2.773 148 F HA 0.499 5.026 4.527 0.000 0.000 0.314 148 F C -2.054 173.812 175.800 0.109 0.000 1.160 148 F CA -1.268 56.789 58.000 0.096 0.000 0.920 148 F CB 1.233 40.291 39.000 0.097 0.000 1.323 148 F HN 0.523 nan 8.300 nan 0.000 0.457 149 W N 5.428 126.497 121.300 -0.384 0.000 2.619 149 W HA 0.382 5.042 4.660 0.000 0.000 0.327 149 W C -0.434 176.058 176.519 -0.045 0.000 1.027 149 W CA -0.886 56.270 57.345 -0.315 0.000 1.233 149 W CB 2.084 31.010 29.460 -0.890 0.000 1.370 149 W HN 0.859 nan 8.180 nan 0.000 0.453 150 L N 4.648 125.759 121.223 -0.186 0.000 2.187 150 L HA 0.009 4.349 4.340 0.000 0.000 0.213 150 L C 0.964 177.728 176.870 -0.177 0.000 1.100 150 L CA 2.219 57.018 54.840 -0.069 0.000 0.765 150 L CB -0.401 41.650 42.059 -0.014 0.000 0.904 150 L HN 0.744 nan 8.230 nan 0.000 0.437 151 G N -1.043 107.547 108.800 -0.350 0.000 3.055 151 G HA2 -0.194 3.766 3.960 0.000 0.000 0.685 151 G HA3 -0.194 3.766 3.960 0.000 0.000 0.685 151 G C -0.034 174.761 174.900 -0.175 0.000 1.212 151 G CA -0.237 44.825 45.100 -0.064 0.000 0.822 151 G HN 0.064 nan 8.290 nan 0.000 0.610 152 N N 0.807 119.404 118.700 -0.171 0.000 2.120 152 N HA -0.093 4.648 4.740 0.000 0.000 0.188 152 N C 1.685 176.915 175.510 -0.467 0.000 1.024 152 N CA 1.587 54.273 53.050 -0.607 0.000 0.852 152 N CB -0.090 37.458 38.487 -1.565 0.000 1.003 152 N HN 0.654 nan 8.380 nan 0.000 0.424 153 D N 0.965 121.234 120.400 -0.218 0.000 2.092 153 D HA -0.094 4.546 4.640 0.000 0.000 0.193 153 D C 1.546 177.865 176.300 0.031 0.000 0.994 153 D CA 0.864 54.888 54.000 0.041 0.000 0.828 153 D CB -0.432 40.420 40.800 0.086 0.000 0.963 153 D HN 0.222 nan 8.370 nan 0.000 0.450 154 N N 0.545 119.221 118.700 -0.040 0.000 2.104 154 N HA -0.100 4.640 4.740 0.000 0.000 0.190 154 N C 2.135 177.585 175.510 -0.100 0.000 1.024 154 N CA 0.488 53.505 53.050 -0.055 0.000 0.853 154 N CB -0.312 38.137 38.487 -0.064 0.000 1.008 154 N HN 0.304 nan 8.380 nan 0.000 0.424 155 I N 0.570 121.033 120.570 -0.179 0.000 2.226 155 I HA -0.265 3.905 4.170 0.000 0.000 0.245 155 I C 2.486 178.503 176.117 -0.166 0.000 1.100 155 I CA 1.070 62.213 61.300 -0.262 0.000 1.374 155 I CB -0.399 37.335 38.000 -0.443 0.000 1.057 155 I HN 0.312 nan 8.210 nan 0.000 0.413 156 H N 1.587 120.567 119.070 -0.150 0.000 2.321 156 H HA -0.157 4.400 4.556 0.000 0.000 0.300 156 H C 2.239 177.536 175.328 -0.051 0.000 1.087 156 H CA 1.735 57.742 56.048 -0.068 0.000 1.319 156 H CB 0.198 29.996 29.762 0.060 0.000 1.379 156 H HN 0.315 nan 8.280 nan 0.000 0.501 157 A N 1.278 124.005 122.820 -0.155 0.000 1.940 157 A HA -0.133 4.187 4.320 0.000 0.000 0.219 157 A C 2.618 180.098 177.584 -0.174 0.000 1.176 157 A CA 1.402 53.337 52.037 -0.169 0.000 0.631 157 A CB -0.876 18.105 19.000 -0.032 0.000 0.814 157 A HN 0.460 nan 8.150 nan 0.000 0.446 158 L N -0.293 120.846 121.223 -0.140 0.000 2.610 158 L HA -0.031 4.309 4.340 0.000 0.000 0.232 158 L C 2.045 178.846 176.870 -0.115 0.000 1.149 158 L CA 1.319 56.097 54.840 -0.104 0.000 0.872 158 L CB 0.012 42.028 42.059 -0.071 0.000 0.992 158 L HN 0.688 nan 8.230 nan 0.000 0.447 159 T N -6.087 108.354 114.554 -0.188 0.000 2.980 159 T HA 0.271 4.621 4.350 0.000 0.000 0.252 159 T C 1.804 176.382 174.700 -0.203 0.000 0.962 159 T CA 0.377 62.374 62.100 -0.172 0.000 0.932 159 T CB 0.125 68.850 68.868 -0.238 0.000 1.188 159 T HN 0.074 nan 8.240 nan 0.000 0.500 160 A N 3.153 125.774 122.820 -0.331 0.000 1.891 160 A HA -0.224 4.096 4.320 0.000 0.000 0.221 160 A C 1.621 179.117 177.584 -0.147 0.000 1.394 160 A CA 2.183 54.027 52.037 -0.323 0.000 0.730 160 A CB -1.424 17.285 19.000 -0.486 0.000 0.845 160 A HN 0.897 nan 8.150 nan 0.000 0.471 161 Q N -1.579 118.149 119.800 -0.121 0.000 2.697 161 Q HA 0.419 4.760 4.340 0.000 0.000 0.196 161 Q C 1.116 177.082 176.000 -0.057 0.000 1.121 161 Q CA -0.320 55.443 55.803 -0.068 0.000 1.151 161 Q CB -0.393 28.311 28.738 -0.056 0.000 1.250 161 Q HN 1.383 nan 8.270 nan 0.000 0.658 162 G N 0.085 108.863 108.800 -0.038 0.000 2.529 162 G HA2 -0.304 3.656 3.960 0.000 0.000 0.491 162 G HA3 -0.304 3.656 3.960 0.000 0.000 0.491 162 G C -0.233 174.651 174.900 -0.026 0.000 1.387 162 G CA 1.000 46.083 45.100 -0.028 0.000 0.928 162 G HN 1.508 nan 8.290 nan 0.000 0.515 163 T N -3.913 110.633 114.554 -0.014 0.000 3.012 163 T HA 0.662 5.012 4.350 0.000 0.000 0.330 163 T C -0.651 174.065 174.700 0.027 0.000 1.321 163 T CA 0.241 62.343 62.100 0.004 0.000 1.067 163 T CB 1.643 70.521 68.868 0.016 0.000 1.235 163 T HN 1.472 nan 8.240 nan 0.000 0.479 164 S N 1.548 117.288 115.700 0.068 0.000 2.568 164 S HA 0.613 5.083 4.470 0.000 0.000 0.302 164 S C -0.351 174.359 174.600 0.184 0.000 1.082 164 S CA -1.277 56.983 58.200 0.100 0.000 1.009 164 S CB 1.320 64.592 63.200 0.120 0.000 1.069 164 S HN 0.859 nan 8.310 nan 0.000 0.500 165 E N 0.406 120.711 120.200 0.175 0.000 2.392 165 E HA 0.373 4.723 4.350 0.000 0.000 0.259 165 E C -0.951 175.900 176.600 0.418 0.000 1.108 165 E CA -0.575 55.995 56.400 0.283 0.000 0.916 165 E CB 0.512 30.368 29.700 0.261 0.000 0.989 165 E HN 0.369 nan 8.360 nan 0.000 0.432 166 L N 1.537 123.008 121.223 0.412 0.000 2.362 166 L HA 0.403 4.744 4.340 0.000 0.000 0.275 166 L C -0.903 176.134 176.870 0.278 0.000 0.998 166 L CA -0.325 54.692 54.840 0.296 0.000 0.820 166 L CB 1.447 43.552 42.059 0.077 0.000 1.270 166 L HN 0.432 nan 8.230 nan 0.000 0.415 167 R N 2.562 123.079 120.500 0.029 0.000 2.599 167 R HA 0.696 5.036 4.340 0.000 0.000 0.295 167 R C -1.290 174.894 176.300 -0.194 0.000 0.963 167 R CA -0.444 55.557 56.100 -0.166 0.000 0.883 167 R CB 1.807 31.658 30.300 -0.748 0.000 1.171 167 R HN 0.718 nan 8.270 nan 0.000 0.450 168 T N 3.015 117.500 114.554 -0.115 0.000 2.786 168 T HA 0.285 4.636 4.350 0.000 0.000 0.283 168 T C -1.130 173.394 174.700 -0.294 0.000 0.992 168 T CA -0.649 61.304 62.100 -0.245 0.000 0.954 168 T CB 1.101 69.781 68.868 -0.314 0.000 0.934 168 T HN 0.433 nan 8.240 nan 0.000 0.440 169 D N 3.195 123.405 120.400 -0.317 0.000 2.217 169 D HA 0.537 5.177 4.640 0.000 0.000 0.243 169 D C -0.603 175.482 176.300 -0.358 0.000 1.054 169 D CA -0.305 53.538 54.000 -0.261 0.000 0.838 169 D CB 2.050 42.724 40.800 -0.211 0.000 1.162 169 D HN 0.338 nan 8.370 nan 0.000 0.472 170 L N 1.597 122.581 121.223 -0.399 0.000 2.436 170 L HA 0.502 4.842 4.340 0.000 0.000 0.268 170 L C -0.717 175.895 176.870 -0.430 0.000 0.974 170 L CA -0.976 53.502 54.840 -0.604 0.000 0.826 170 L CB 2.433 43.776 42.059 -1.192 0.000 1.291 170 L HN -0.014 nan 8.230 nan 0.000 0.406 171 V N 0.764 120.466 119.914 -0.353 0.000 2.604 171 V HA 0.411 4.531 4.120 0.000 0.000 0.305 171 V C -0.593 175.473 176.094 -0.047 0.000 1.043 171 V CA -0.714 61.364 62.300 -0.371 0.000 0.888 171 V CB 1.950 33.389 31.823 -0.639 0.000 0.995 171 V HN 0.852 nan 8.190 nan 0.000 0.429 172 D N 2.276 122.683 120.400 0.012 0.000 2.539 172 D HA 0.294 4.934 4.640 0.000 0.000 0.276 172 D C 0.337 176.632 176.300 -0.007 0.000 1.206 172 D CA -0.624 53.456 54.000 0.133 0.000 1.081 172 D CB 0.636 41.473 40.800 0.061 0.000 1.142 172 D HN 0.258 nan 8.370 nan 0.000 0.595 173 F N -1.112 118.935 119.950 0.162 0.000 2.797 173 F HA 0.209 4.736 4.527 0.000 0.000 0.302 173 F C 1.439 177.275 175.800 0.059 0.000 1.130 173 F CA 0.108 58.162 58.000 0.091 0.000 1.387 173 F CB 0.100 39.147 39.000 0.079 0.000 1.107 173 F HN 0.305 nan 8.300 nan 0.000 0.577 174 E N -0.548 119.749 120.200 0.161 0.000 2.465 174 E HA 0.012 4.362 4.350 0.000 0.000 0.195 174 E C -0.066 176.560 176.600 0.044 0.000 1.028 174 E CA 0.093 56.549 56.400 0.094 0.000 0.899 174 E CB 0.184 29.930 29.700 0.077 0.000 1.032 174 E HN 0.106 nan 8.360 nan 0.000 0.468 175 D N 0.456 120.848 120.400 -0.013 0.000 3.070 175 D HA -0.147 4.493 4.640 0.000 0.000 0.210 175 D C -0.758 175.530 176.300 -0.019 0.000 1.103 175 D CA 0.426 54.388 54.000 -0.064 0.000 0.980 175 D CB -1.208 39.608 40.800 0.027 0.000 1.100 175 D HN 0.274 nan 8.370 nan 0.000 0.423 176 N N 1.098 119.798 118.700 0.001 0.000 2.452 176 N HA 0.042 4.782 4.740 0.000 0.000 0.266 176 N C 0.050 175.568 175.510 0.013 0.000 1.209 176 N CA 0.491 53.575 53.050 0.056 0.000 0.929 176 N CB 0.109 38.616 38.487 0.032 0.000 1.063 176 N HN 0.174 nan 8.380 nan 0.000 0.472 177 Y N 1.144 121.438 120.300 -0.010 0.000 2.301 177 Y HA 0.245 4.795 4.550 0.000 0.000 0.325 177 Y C 0.971 176.867 175.900 -0.007 0.000 1.203 177 Y CA -0.131 57.952 58.100 -0.029 0.000 1.255 177 Y CB 0.980 39.410 38.460 -0.050 0.000 1.232 177 Y HN 0.322 nan 8.280 nan 0.000 0.501 178 Q N 2.169 122.021 119.800 0.087 0.000 2.501 178 Q HA 0.665 5.005 4.340 0.000 0.000 0.288 178 Q C -1.674 174.368 176.000 0.069 0.000 1.051 178 Q CA -1.058 54.779 55.803 0.057 0.000 0.788 178 Q CB 3.278 31.972 28.738 -0.072 0.000 1.469 178 Q HN 0.615 nan 8.270 nan 0.000 0.416 179 F N -1.528 118.316 119.950 -0.177 0.000 2.668 179 F HA 0.934 5.461 4.527 0.000 0.000 0.309 179 F C -1.853 173.855 175.800 -0.154 0.000 1.117 179 F CA -1.042 56.821 58.000 -0.229 0.000 0.951 179 F CB 1.132 40.018 39.000 -0.190 0.000 1.323 179 F HN 0.574 nan 8.300 nan 0.000 0.451 180 A N 2.403 125.093 122.820 -0.216 0.000 2.413 180 A HA 0.821 5.142 4.320 0.000 0.000 0.307 180 A C -1.579 176.021 177.584 0.026 0.000 1.087 180 A CA -0.982 51.001 52.037 -0.091 0.000 0.750 180 A CB 2.065 21.210 19.000 0.243 0.000 1.296 180 A HN 0.909 nan 8.150 nan 0.000 0.423 181 K N 0.846 121.144 120.400 -0.170 0.000 2.482 181 K HA 0.628 4.948 4.320 0.000 0.000 0.251 181 K C -2.192 174.196 176.600 -0.354 0.000 0.936 181 K CA -0.380 55.855 56.287 -0.087 0.000 0.791 181 K CB 1.445 33.968 32.500 0.039 0.000 1.213 181 K HN 0.670 nan 8.250 nan 0.000 0.428 182 Y N 2.111 122.512 120.300 0.170 0.000 2.425 182 Y HA 0.339 4.889 4.550 0.000 0.000 0.344 182 Y C 1.136 177.134 175.900 0.163 0.000 0.969 182 Y CA -0.910 57.303 58.100 0.188 0.000 1.052 182 Y CB 1.865 40.471 38.460 0.244 0.000 1.215 182 Y HN 0.510 nan 8.280 nan 0.000 0.451 183 R N 0.979 121.626 120.500 0.246 0.000 2.083 183 R HA -0.057 4.283 4.340 0.000 0.000 0.237 183 R C 0.081 176.498 176.300 0.196 0.000 1.137 183 R CA 1.488 57.689 56.100 0.169 0.000 0.951 183 R CB -0.251 30.121 30.300 0.120 0.000 0.851 183 R HN 0.624 nan 8.270 nan 0.000 0.434 184 S N -0.801 115.039 115.700 0.233 0.000 2.588 184 S HA 0.629 5.099 4.470 0.000 0.000 0.275 184 S C -1.101 173.668 174.600 0.281 0.000 1.130 184 S CA -1.028 57.297 58.200 0.209 0.000 0.855 184 S CB 2.365 65.638 63.200 0.120 0.000 1.116 184 S HN 0.224 nan 8.310 nan 0.000 0.472 185 F N 1.114 121.095 119.950 0.053 0.000 2.604 185 F HA 0.753 5.280 4.527 0.000 0.000 0.316 185 F C -1.239 174.536 175.800 -0.041 0.000 1.136 185 F CA -0.347 57.651 58.000 -0.004 0.000 0.989 185 F CB 1.503 40.526 39.000 0.037 0.000 1.258 185 F HN 1.062 nan 8.300 nan 0.000 0.451 186 K N 5.540 125.417 120.400 -0.871 0.000 2.562 186 K HA 0.715 5.035 4.320 0.000 0.000 0.267 186 K C -2.179 173.962 176.600 -0.765 0.000 0.938 186 K CA -0.836 55.002 56.287 -0.748 0.000 0.840 186 K CB 2.402 34.721 32.500 -0.301 0.000 1.390 186 K HN 0.787 nan 8.250 nan 0.000 0.428 187 V N 0.573 120.189 119.914 -0.496 0.000 2.495 187 V HA 0.872 4.992 4.120 0.000 0.000 0.298 187 V C 0.143 176.316 176.094 0.132 0.000 1.031 187 V CA -0.385 61.816 62.300 -0.165 0.000 0.871 187 V CB 0.952 32.764 31.823 -0.019 0.000 0.988 187 V HN 0.989 nan 8.190 nan 0.000 0.432 188 A N 4.166 127.056 122.820 0.117 0.000 2.325 188 A HA 0.513 4.834 4.320 0.000 0.000 0.260 188 A C 0.411 177.952 177.584 -0.072 0.000 1.133 188 A CA 0.299 52.388 52.037 0.086 0.000 0.801 188 A CB -0.086 18.931 19.000 0.029 0.000 1.092 188 A HN 1.180 nan 8.150 nan 0.000 0.504 189 D N -1.115 119.041 120.400 -0.407 0.000 2.478 189 D HA 0.082 4.722 4.640 0.000 0.000 0.269 189 D C 0.811 176.807 176.300 -0.505 0.000 1.232 189 D CA -0.091 53.558 54.000 -0.584 0.000 1.059 189 D CB 0.081 40.497 40.800 -0.639 0.000 1.104 189 D HN 0.667 nan 8.370 nan 0.000 0.566 190 E N -0.593 119.260 120.200 -0.578 0.000 2.118 190 E HA -0.213 4.138 4.350 0.000 0.000 0.195 190 E C 1.972 178.402 176.600 -0.283 0.000 0.992 190 E CA 1.273 57.262 56.400 -0.685 0.000 0.804 190 E CB -0.295 29.271 29.700 -0.223 0.000 0.741 190 E HN 0.527 nan 8.360 nan 0.000 0.458 191 A N 1.000 123.715 122.820 -0.175 0.000 1.978 191 A HA -0.197 4.123 4.320 0.000 0.000 0.220 191 A C 1.589 179.122 177.584 -0.085 0.000 1.170 191 A CA 1.543 53.521 52.037 -0.098 0.000 0.636 191 A CB -0.294 18.666 19.000 -0.068 0.000 0.810 191 A HN 0.318 nan 8.150 nan 0.000 0.448 192 E N -1.329 118.808 120.200 -0.105 0.000 2.465 192 E HA 0.120 4.471 4.350 0.000 0.000 0.195 192 E C -0.412 176.190 176.600 0.004 0.000 1.028 192 E CA -0.330 56.045 56.400 -0.041 0.000 0.899 192 E CB 0.313 29.995 29.700 -0.029 0.000 1.032 192 E HN 0.231 nan 8.360 nan 0.000 0.468 193 K N -0.109 120.265 120.400 -0.043 0.000 3.129 193 K HA -0.220 4.100 4.320 0.000 0.000 0.273 193 K C -0.998 175.779 176.600 0.296 0.000 1.123 193 K CA 0.352 56.733 56.287 0.155 0.000 0.800 193 K CB -2.773 29.855 32.500 0.214 0.000 1.238 193 K HN 0.384 nan 8.250 nan 0.000 0.492 194 Y N -1.663 118.789 120.300 0.253 0.000 3.108 194 Y HA -0.338 4.213 4.550 0.000 0.000 0.208 194 Y C 0.976 177.070 175.900 0.323 0.000 1.245 194 Y CA 0.752 58.968 58.100 0.195 0.000 1.171 194 Y CB -1.953 36.568 38.460 0.100 0.000 1.331 194 Y HN 0.446 nan 8.280 nan 0.000 0.534 195 N N 0.939 119.827 118.700 0.314 0.000 2.407 195 N HA 0.134 4.875 4.740 0.000 0.000 0.250 195 N C -0.183 175.381 175.510 0.089 0.000 1.236 195 N CA -0.222 52.974 53.050 0.244 0.000 0.879 195 N CB 0.553 39.114 38.487 0.124 0.000 1.088 195 N HN 0.387 nan 8.380 nan 0.000 0.450 196 L N 4.744 125.918 121.223 -0.082 0.000 2.265 196 L HA 0.340 4.680 4.340 0.000 0.000 0.288 196 L C -1.091 175.605 176.870 -0.289 0.000 1.058 196 L CA -0.416 54.156 54.840 -0.446 0.000 0.809 196 L CB 1.101 42.497 42.059 -1.106 0.000 1.179 196 L HN 0.192 nan 8.230 nan 0.000 0.429 197 V N 6.980 126.716 119.914 -0.297 0.000 2.313 197 V HA 0.429 4.549 4.120 0.000 0.000 0.278 197 V C -0.301 175.689 176.094 -0.172 0.000 1.017 197 V CA -0.432 61.757 62.300 -0.185 0.000 0.823 197 V CB 1.083 32.823 31.823 -0.138 0.000 1.010 197 V HN 0.704 nan 8.190 nan 0.000 0.443 198 L N 4.589 125.758 121.223 -0.090 0.000 2.346 198 L HA 0.957 5.297 4.340 0.000 0.000 0.274 198 L C 0.622 177.537 176.870 0.075 0.000 1.007 198 L CA 0.341 55.180 54.840 -0.001 0.000 0.818 198 L CB 1.896 43.920 42.059 -0.059 0.000 1.284 198 L HN 0.607 nan 8.230 nan 0.000 0.424 199 G N 2.132 111.026 108.800 0.158 0.000 2.531 199 G HA2 0.636 4.596 3.960 0.000 0.000 0.281 199 G HA3 0.636 4.596 3.960 0.000 0.000 0.281 199 G C -0.829 174.244 174.900 0.289 0.000 1.382 199 G CA -0.324 44.885 45.100 0.183 0.000 1.045 199 G HN 0.948 nan 8.290 nan 0.000 0.533 200 A N -0.930 122.036 122.820 0.244 0.000 2.407 200 A HA 0.482 4.803 4.320 0.000 0.000 0.248 200 A C -0.266 177.517 177.584 0.332 0.000 1.082 200 A CA -0.484 51.714 52.037 0.267 0.000 0.785 200 A CB 0.143 19.241 19.000 0.163 0.000 1.020 200 A HN 0.701 nan 8.150 nan 0.000 0.489 201 F N 3.468 123.511 119.950 0.154 0.000 2.571 201 F HA 0.296 4.823 4.527 0.000 0.000 0.390 201 F C 0.534 176.268 175.800 -0.110 0.000 1.043 201 F CA 0.189 58.121 58.000 -0.114 0.000 1.164 201 F CB -0.148 38.817 39.000 -0.058 0.000 1.049 201 F HN 0.372 nan 8.300 nan 0.000 0.552 202 V N 6.413 125.934 119.914 -0.656 0.000 3.700 202 V HA 0.128 4.248 4.120 0.000 0.000 0.277 202 V C 1.252 176.443 176.094 -1.505 0.000 1.067 202 V CA 0.134 62.002 62.300 -0.720 0.000 0.897 202 V CB 0.830 32.453 31.823 -0.333 0.000 1.231 202 V HN 0.738 nan 8.190 nan 0.000 0.425 203 E N 1.175 120.874 120.200 -0.834 0.000 2.107 203 E HA 0.076 4.426 4.350 0.000 0.000 0.191 203 E C 1.329 177.532 176.600 -0.662 0.000 0.982 203 E CA 0.744 56.728 56.400 -0.695 0.000 0.809 203 E CB -0.586 28.960 29.700 -0.257 0.000 0.756 203 E HN 0.757 nan 8.360 nan 0.000 0.459 204 G N 1.302 109.622 108.800 -0.800 0.000 2.902 204 G HA2 -0.120 3.840 3.960 0.000 0.000 0.240 204 G HA3 -0.120 3.840 3.960 0.000 0.000 0.240 204 G C 0.877 175.443 174.900 -0.557 0.000 1.244 204 G CA 0.398 44.710 45.100 -1.313 0.000 0.862 204 G HN 0.314 nan 8.290 nan 0.000 0.603 205 S N -0.425 114.931 115.700 -0.573 0.000 2.481 205 S HA 0.086 4.557 4.470 0.000 0.000 0.231 205 S C 2.360 176.910 174.600 -0.082 0.000 0.996 205 S CA 1.090 59.193 58.200 -0.162 0.000 0.942 205 S CB -0.075 63.100 63.200 -0.041 0.000 0.768 205 S HN 1.094 nan 8.310 nan 0.000 0.520 206 A N 1.644 124.376 122.820 -0.147 0.000 2.121 206 A HA 0.463 4.784 4.320 0.000 0.000 0.218 206 A C 1.533 179.226 177.584 0.181 0.000 1.154 206 A CA 0.779 52.779 52.037 -0.061 0.000 0.679 206 A CB -1.404 17.368 19.000 -0.380 0.000 0.795 206 A HN 1.583 nan 8.150 nan 0.000 0.458 207 G N -0.831 108.043 108.800 0.124 0.000 2.828 207 G HA2 -0.072 3.888 3.960 0.000 0.000 0.463 207 G HA3 -0.072 3.888 3.960 0.000 0.000 0.463 207 G C -0.697 174.135 174.900 -0.114 0.000 1.394 207 G CA -0.004 45.106 45.100 0.017 0.000 0.862 207 G HN 0.641 nan 8.290 nan 0.000 0.540 208 D N -0.395 119.640 120.400 -0.609 0.000 2.396 208 D HA 0.599 5.240 4.640 0.000 0.000 0.225 208 D C 0.680 176.837 176.300 -0.238 0.000 1.121 208 D CA 0.089 53.744 54.000 -0.575 0.000 0.853 208 D CB 0.582 40.778 40.800 -1.008 0.000 1.043 208 D HN 0.399 nan 8.370 nan 0.000 0.500 209 S N 3.467 118.989 115.700 -0.297 0.000 2.809 209 S HA 0.146 4.617 4.470 0.000 0.000 0.248 209 S C 0.549 174.908 174.600 -0.402 0.000 1.071 209 S CA -0.412 57.396 58.200 -0.653 0.000 1.059 209 S CB 0.388 62.672 63.200 -1.527 0.000 0.923 209 S HN 0.462 nan 8.310 nan 0.000 0.516 210 L N 0.578 121.793 121.223 -0.012 0.000 2.902 210 L HA 0.324 4.664 4.340 0.000 0.000 0.254 210 L C 1.869 178.828 176.870 0.148 0.000 1.115 210 L CA 1.117 56.011 54.840 0.089 0.000 0.947 210 L CB -0.549 41.466 42.059 -0.074 0.000 1.369 210 L HN 0.150 nan 8.230 nan 0.000 0.538 211 T N -0.281 114.374 114.554 0.168 0.000 2.708 211 T HA -0.220 4.130 4.350 0.000 0.000 0.266 211 T C 1.655 176.450 174.700 0.157 0.000 1.037 211 T CA 2.003 64.200 62.100 0.162 0.000 1.146 211 T CB -0.546 68.442 68.868 0.200 0.000 0.865 211 T HN 0.327 nan 8.240 nan 0.000 0.435 212 F N 1.742 121.703 119.950 0.019 0.000 2.167 212 F HA -0.294 4.233 4.527 0.000 0.000 0.301 212 F C 2.118 177.851 175.800 -0.112 0.000 1.066 212 F CA 1.631 59.601 58.000 -0.050 0.000 1.285 212 F CB -0.232 38.717 39.000 -0.086 0.000 1.032 212 F HN 0.357 nan 8.300 nan 0.000 0.495 213 H N -0.784 118.428 119.070 0.237 0.000 2.539 213 H HA 0.092 4.648 4.556 0.000 0.000 0.269 213 H C 0.296 175.619 175.328 -0.008 0.000 0.980 213 H CA 0.072 56.221 56.048 0.168 0.000 1.152 213 H CB -0.603 29.312 29.762 0.256 0.000 1.407 213 H HN 0.229 nan 8.280 nan 0.000 0.564 214 N N 1.858 120.574 118.700 0.026 0.000 2.395 214 N HA -0.144 4.597 4.740 0.000 0.000 0.246 214 N C 0.261 175.749 175.510 -0.036 0.000 1.246 214 N CA 0.370 53.396 53.050 -0.040 0.000 0.879 214 N CB 0.249 38.720 38.487 -0.026 0.000 1.098 214 N HN 0.076 nan 8.380 nan 0.000 0.444 215 N N 0.294 118.967 118.700 -0.045 0.000 2.746 215 N HA -0.240 4.500 4.740 0.000 0.000 0.250 215 N C -1.774 173.759 175.510 0.039 0.000 1.055 215 N CA 0.798 53.843 53.050 -0.009 0.000 0.699 215 N CB -0.900 37.578 38.487 -0.015 0.000 0.919 215 N HN 0.743 nan 8.380 nan 0.000 0.548 216 Q N -0.456 119.402 119.800 0.096 0.000 2.309 216 Q HA 0.633 4.973 4.340 0.000 0.000 0.273 216 Q C -0.779 175.428 176.000 0.346 0.000 1.040 216 Q CA -0.571 55.352 55.803 0.200 0.000 0.834 216 Q CB 1.324 30.211 28.738 0.248 0.000 1.345 216 Q HN 0.218 nan 8.270 nan 0.000 0.414 217 S N 2.027 117.926 115.700 0.332 0.000 2.589 217 S HA 0.334 4.805 4.470 0.000 0.000 0.265 217 S C -0.335 174.608 174.600 0.572 0.000 1.342 217 S CA -0.393 58.067 58.200 0.432 0.000 1.005 217 S CB 0.147 63.531 63.200 0.306 0.000 0.909 217 S HN 0.530 nan 8.310 nan 0.000 0.555 218 F N 1.694 121.893 119.950 0.415 0.000 2.412 218 F HA 0.349 4.876 4.527 0.000 0.000 0.348 218 F C 0.446 176.443 175.800 0.329 0.000 1.102 218 F CA -0.091 57.983 58.000 0.123 0.000 1.196 218 F CB 0.496 39.514 39.000 0.028 0.000 1.144 218 F HN 0.380 nan 8.300 nan 0.000 0.541 219 S N 3.119 118.689 115.700 -0.216 0.000 2.482 219 S HA 0.599 5.069 4.470 0.000 0.000 0.303 219 S C -0.294 174.232 174.600 -0.123 0.000 1.091 219 S CA -0.669 57.561 58.200 0.049 0.000 1.057 219 S CB 1.469 64.792 63.200 0.205 0.000 1.031 219 S HN 0.776 nan 8.310 nan 0.000 0.485 220 T N -0.701 113.934 114.554 0.135 0.000 2.927 220 T HA 0.431 4.782 4.350 0.000 0.000 0.286 220 T C 1.211 175.954 174.700 0.073 0.000 1.040 220 T CA -1.049 61.083 62.100 0.053 0.000 1.010 220 T CB 1.004 69.986 68.868 0.189 0.000 1.177 220 T HN 0.567 nan 8.240 nan 0.000 0.546 221 K N 0.595 120.999 120.400 0.008 0.000 2.127 221 K HA -0.208 4.112 4.320 0.000 0.000 0.208 221 K C 1.184 177.792 176.600 0.013 0.000 1.047 221 K CA 2.203 58.486 56.287 -0.005 0.000 0.927 221 K CB -0.599 31.805 32.500 -0.160 0.000 0.716 221 K HN 0.718 nan 8.250 nan 0.000 0.450 222 D N -0.172 120.248 120.400 0.034 0.000 2.339 222 D HA -0.054 4.586 4.640 0.000 0.000 0.217 222 D C 0.015 176.331 176.300 0.025 0.000 1.050 222 D CA 0.229 54.251 54.000 0.036 0.000 0.856 222 D CB 0.224 41.052 40.800 0.046 0.000 0.922 222 D HN 0.164 nan 8.370 nan 0.000 0.518 223 Q N 1.269 121.103 119.800 0.055 0.000 3.021 223 Q HA 0.133 4.473 4.340 0.000 0.000 0.234 223 Q C -1.401 174.608 176.000 0.015 0.000 0.930 223 Q CA -0.372 55.398 55.803 -0.054 0.000 0.714 223 Q CB 1.512 30.076 28.738 -0.291 0.000 1.325 223 Q HN 0.119 nan 8.270 nan 0.000 0.473 224 D N 1.836 122.238 120.400 0.003 0.000 2.336 224 D HA 0.102 4.742 4.640 0.000 0.000 0.249 224 D C 0.019 176.342 176.300 0.037 0.000 1.213 224 D CA 0.151 54.174 54.000 0.037 0.000 0.870 224 D CB 0.564 41.377 40.800 0.022 0.000 1.076 224 D HN 0.190 nan 8.370 nan 0.000 0.483 225 N N 3.160 121.913 118.700 0.089 0.000 2.291 225 N HA 0.061 4.801 4.740 0.000 0.000 0.244 225 N C -0.439 175.156 175.510 0.141 0.000 1.216 225 N CA -0.345 52.764 53.050 0.098 0.000 0.879 225 N CB 0.534 39.097 38.487 0.127 0.000 1.167 225 N HN 0.539 nan 8.380 nan 0.000 0.515 226 D N -0.378 120.111 120.400 0.149 0.000 2.447 226 D HA 0.130 4.771 4.640 0.000 0.000 0.265 226 D C 0.772 177.152 176.300 0.133 0.000 1.250 226 D CA -0.382 53.730 54.000 0.186 0.000 1.046 226 D CB 0.810 41.738 40.800 0.213 0.000 1.095 226 D HN -0.087 nan 8.370 nan 0.000 0.555 227 L N -0.527 120.780 121.223 0.139 0.000 3.062 227 L HA 0.283 4.623 4.340 0.000 0.000 0.255 227 L C 0.390 177.314 176.870 0.090 0.000 1.274 227 L CA -0.379 54.519 54.840 0.096 0.000 1.047 227 L CB -0.822 41.287 42.059 0.083 0.000 1.402 227 L HN 0.412 nan 8.230 nan 0.000 0.550 228 N N -0.129 118.626 118.700 0.092 0.000 2.272 228 N HA 0.134 4.874 4.740 0.000 0.000 0.305 228 N C 1.011 176.550 175.510 0.048 0.000 1.103 228 N CA 0.021 53.117 53.050 0.077 0.000 0.791 228 N CB 2.226 40.772 38.487 0.098 0.000 1.356 228 N HN 0.054 nan 8.380 nan 0.000 0.486 229 T N -0.582 113.992 114.554 0.033 0.000 2.962 229 T HA 0.083 4.433 4.350 0.000 0.000 0.270 229 T C 1.140 175.844 174.700 0.007 0.000 1.088 229 T CA 0.636 62.746 62.100 0.017 0.000 1.127 229 T CB -0.174 68.700 68.868 0.011 0.000 0.883 229 T HN 0.485 nan 8.240 nan 0.000 0.493 230 G N 0.590 109.392 108.800 0.003 0.000 2.606 230 G HA2 0.435 4.395 3.960 0.000 0.000 0.262 230 G HA3 0.435 4.395 3.960 0.000 0.000 0.262 230 G C -0.865 174.028 174.900 -0.012 0.000 1.394 230 G CA -1.143 43.947 45.100 -0.015 0.000 1.044 230 G HN 0.455 nan 8.290 nan 0.000 0.553 231 N N -1.084 117.595 118.700 -0.035 0.000 2.609 231 N HA 0.215 4.955 4.740 0.000 0.000 0.234 231 N C 1.008 176.463 175.510 -0.092 0.000 1.001 231 N CA -0.736 52.293 53.050 -0.034 0.000 0.926 231 N CB 0.662 39.138 38.487 -0.018 0.000 1.130 231 N HN 0.298 nan 8.380 nan 0.000 0.510 232 c N 2.192 120.723 118.600 -0.116 0.000 2.422 232 c HA -0.113 4.457 4.570 0.000 0.000 0.279 232 c C 2.642 176.477 174.090 -0.425 0.000 1.305 232 c CA 1.042 57.229 56.329 -0.235 0.000 1.757 232 c CB -1.260 41.106 42.510 -0.240 0.000 1.962 232 c HN 0.897 nan 8.230 nan 0.000 0.499 233 A N -0.172 122.444 122.820 -0.341 0.000 2.019 233 A HA -0.069 4.251 4.320 0.000 0.000 0.219 233 A C 2.240 179.880 177.584 0.094 0.000 1.164 233 A CA 1.850 53.836 52.037 -0.085 0.000 0.644 233 A CB -0.446 18.620 19.000 0.110 0.000 0.805 233 A HN 0.400 nan 8.150 nan 0.000 0.449 234 V N -0.833 119.094 119.914 0.022 0.000 2.535 234 V HA -0.146 3.974 4.120 0.000 0.000 0.246 234 V C 2.473 178.478 176.094 -0.149 0.000 1.045 234 V CA 1.773 64.097 62.300 0.039 0.000 1.058 234 V CB -0.437 31.405 31.823 0.032 0.000 0.689 234 V HN 0.568 nan 8.190 nan 0.000 0.461 235 M N -1.034 118.394 119.600 -0.285 0.000 2.229 235 M HA -0.040 4.440 4.480 0.000 0.000 0.264 235 M C 1.110 176.942 176.300 -0.780 0.000 1.063 235 M CA 2.044 56.993 55.300 -0.585 0.000 1.114 235 M CB -0.001 32.120 32.600 -0.799 0.000 1.387 235 M HN 0.349 nan 8.290 nan 0.000 0.420 236 F N -1.067 118.820 119.950 -0.106 0.000 2.729 236 F HA 0.243 4.770 4.527 0.000 0.000 0.315 236 F C 0.107 175.858 175.800 -0.081 0.000 1.102 236 F CA -0.633 57.333 58.000 -0.057 0.000 1.204 236 F CB -0.089 38.949 39.000 0.063 0.000 1.052 236 F HN -0.036 nan 8.300 nan 0.000 0.551 237 Q N 0.796 120.570 119.800 -0.043 0.000 2.443 237 Q HA -0.112 4.228 4.340 0.000 0.000 0.337 237 Q C 0.378 176.431 176.000 0.089 0.000 1.401 237 Q CA 0.981 56.633 55.803 -0.253 0.000 0.943 237 Q CB -1.557 26.878 28.738 -0.505 0.000 1.177 237 Q HN 0.641 nan 8.270 nan 0.000 0.394 238 G N -1.372 107.624 108.800 0.327 0.000 2.976 238 G HA2 0.919 4.879 3.960 0.000 0.000 0.276 238 G HA3 0.919 4.879 3.960 0.000 0.000 0.276 238 G C -1.619 173.449 174.900 0.280 0.000 1.207 238 G CA -0.231 45.069 45.100 0.332 0.000 0.803 238 G HN 0.723 nan 8.290 nan 0.000 0.572 239 A N -1.031 121.796 122.820 0.012 0.000 2.465 239 A HA 0.730 5.050 4.320 0.000 0.000 0.292 239 A C -1.486 175.670 177.584 -0.715 0.000 1.041 239 A CA -0.358 51.414 52.037 -0.441 0.000 0.718 239 A CB 0.861 19.220 19.000 -1.068 0.000 1.266 239 A HN 1.019 nan 8.150 nan 0.000 0.403 240 W N 2.309 122.758 121.300 -1.419 0.000 2.895 240 W HA 0.350 5.010 4.660 0.000 0.000 0.377 240 W C -1.214 174.628 176.519 -1.127 0.000 1.191 240 W CA -0.764 55.736 57.345 -1.408 0.000 1.179 240 W CB 0.874 29.510 29.460 -1.373 0.000 1.469 240 W HN 0.727 nan 8.180 nan 0.000 0.577 241 W N 3.802 124.854 121.300 -0.413 0.000 1.395 241 W HA 0.144 4.804 4.660 0.001 0.000 0.451 241 W C -0.775 175.911 176.519 0.279 0.000 0.619 241 W CA -0.292 57.032 57.345 -0.036 0.000 2.212 241 W CB -1.263 28.166 29.460 -0.053 0.000 1.537 241 W HN 0.028 nan 8.180 nan 0.000 0.275 242 Y N 1.510 122.087 120.300 0.463 0.000 2.526 242 Y HA -0.044 4.506 4.550 0.000 0.000 0.330 242 Y C 1.410 177.554 175.900 0.406 0.000 1.156 242 Y CA 0.791 59.205 58.100 0.524 0.000 1.419 242 Y CB 0.934 39.610 38.460 0.361 0.000 1.250 242 Y HN 0.103 nan 8.280 nan 0.000 0.540 243 K N 1.444 122.174 120.400 0.550 0.000 3.216 243 K HA 0.158 4.478 4.320 0.000 0.000 0.207 243 K C -0.065 176.706 176.600 0.286 0.000 1.115 243 K CA -0.249 56.219 56.287 0.301 0.000 1.370 243 K CB 0.335 32.883 32.500 0.080 0.000 1.892 243 K HN 0.604 nan 8.250 nan 0.000 0.473 244 N N 0.210 119.084 118.700 0.289 0.000 2.751 244 N HA 0.148 4.888 4.740 0.000 0.000 0.238 244 N C -0.542 175.134 175.510 0.277 0.000 1.351 244 N CA -0.400 52.800 53.050 0.250 0.000 0.751 244 N CB 0.726 39.311 38.487 0.162 0.000 1.342 244 N HN 0.221 nan 8.380 nan 0.000 0.540 245 c N 0.648 119.397 118.600 0.247 0.000 2.598 245 c HA 0.280 4.850 4.570 0.000 0.000 0.291 245 c C 0.435 174.824 174.090 0.499 0.000 1.437 245 c CA 0.237 56.770 56.329 0.341 0.000 1.864 245 c CB -0.487 42.216 42.510 0.322 0.000 2.068 245 c HN 0.776 nan 8.230 nan 0.000 0.618 246 H N -1.283 117.902 119.070 0.192 0.000 3.042 246 H HA 0.279 4.835 4.556 0.000 0.000 0.346 246 H C -0.587 174.709 175.328 -0.053 0.000 1.294 246 H CA 0.341 56.552 56.048 0.272 0.000 1.141 246 H CB 0.972 30.951 29.762 0.361 0.000 1.872 246 H HN 0.160 nan 8.280 nan 0.000 0.541 247 T N -0.765 113.934 114.554 0.241 0.000 3.040 247 T HA 0.237 4.587 4.350 0.000 0.000 0.266 247 T C 0.196 174.870 174.700 -0.043 0.000 1.005 247 T CA 0.344 62.417 62.100 -0.045 0.000 0.906 247 T CB -0.196 68.385 68.868 -0.479 0.000 1.082 247 T HN 0.680 nan 8.240 nan 0.000 0.531 248 S N 0.793 116.524 115.700 0.051 0.000 2.546 248 S HA 0.711 5.182 4.470 0.000 0.000 0.274 248 S C -1.055 173.012 174.600 -0.889 0.000 1.121 248 S CA -0.825 57.191 58.200 -0.307 0.000 0.887 248 S CB 1.908 64.906 63.200 -0.337 0.000 1.094 248 S HN 0.083 nan 8.310 nan 0.000 0.474 249 N N 1.053 119.174 118.700 -0.965 0.000 2.636 249 N HA 0.276 5.017 4.740 0.000 0.000 0.287 249 N C -0.152 174.814 175.510 -0.907 0.000 1.817 249 N CA -0.254 52.029 53.050 -1.280 0.000 0.842 249 N CB 0.052 37.921 38.487 -1.030 0.000 1.353 249 N HN 0.477 nan 8.380 nan 0.000 0.500 250 L N 0.091 120.655 121.223 -1.099 0.000 2.353 250 L HA 0.140 4.481 4.340 0.000 0.000 0.220 250 L C 1.010 177.705 176.870 -0.292 0.000 1.133 250 L CA 1.027 55.601 54.840 -0.443 0.000 0.798 250 L CB -0.445 41.553 42.059 -0.101 0.000 0.922 250 L HN 0.353 nan 8.230 nan 0.000 0.445 251 N N -0.516 117.996 118.700 -0.313 0.000 2.276 251 N HA 0.127 4.867 4.740 0.000 0.000 0.212 251 N C 0.903 176.420 175.510 0.011 0.000 1.127 251 N CA 0.324 53.365 53.050 -0.015 0.000 0.834 251 N CB 0.288 38.941 38.487 0.276 0.000 1.014 251 N HN 0.225 nan 8.380 nan 0.000 0.491 252 G N -0.083 108.641 108.800 -0.127 0.000 2.570 252 G HA2 0.183 4.143 3.960 0.000 0.000 0.276 252 G HA3 0.183 4.143 3.960 0.000 0.000 0.276 252 G C 0.229 175.121 174.900 -0.015 0.000 1.346 252 G CA -0.515 44.552 45.100 -0.056 0.000 1.034 252 G HN 0.111 nan 8.290 nan 0.000 0.512 253 R N -1.118 119.362 120.500 -0.034 0.000 2.543 253 R HA 0.028 4.368 4.340 0.000 0.000 0.277 253 R C -0.863 175.428 176.300 -0.015 0.000 1.074 253 R CA -0.246 55.852 56.100 -0.004 0.000 1.076 253 R CB 0.700 30.963 30.300 -0.062 0.000 0.993 253 R HN 0.525 nan 8.270 nan 0.000 0.459 254 Y N 4.021 124.294 120.300 -0.045 0.000 2.530 254 Y HA 0.030 4.580 4.550 0.001 0.000 0.340 254 Y C 0.835 176.707 175.900 -0.047 0.000 1.247 254 Y CA 0.183 58.266 58.100 -0.028 0.000 1.727 254 Y CB -0.165 38.306 38.460 0.019 0.000 1.613 254 Y HN 0.519 nan 8.280 nan 0.000 0.464 255 L N 3.872 124.954 121.223 -0.235 0.000 2.558 255 L HA 0.152 4.492 4.340 0.000 0.000 0.225 255 L C 0.522 177.240 176.870 -0.252 0.000 1.128 255 L CA 0.097 54.803 54.840 -0.223 0.000 0.868 255 L CB -0.189 41.638 42.059 -0.387 0.000 1.006 255 L HN 0.504 nan 8.230 nan 0.000 0.454 256 R N 0.796 121.073 120.500 -0.373 0.000 2.958 256 R HA -0.123 4.218 4.340 0.000 0.000 0.277 256 R C 0.557 176.350 176.300 -0.845 0.000 0.940 256 R CA 0.245 56.011 56.100 -0.557 0.000 0.664 256 R CB -2.115 27.957 30.300 -0.381 0.000 1.551 256 R HN 0.596 nan 8.270 nan 0.000 0.455 257 G N -0.372 107.931 108.800 -0.827 0.000 2.508 257 G HA2 -0.331 3.629 3.960 0.000 0.000 0.220 257 G HA3 -0.331 3.629 3.960 0.000 0.000 0.220 257 G C -0.042 174.344 174.900 -0.857 0.000 1.287 257 G CA -0.108 44.355 45.100 -1.063 0.000 0.916 257 G HN 0.966 nan 8.290 nan 0.000 0.574 258 T N -0.949 113.284 114.554 -0.535 0.000 2.901 258 T HA 0.581 4.931 4.350 0.000 0.000 0.301 258 T C 0.093 174.676 174.700 -0.195 0.000 1.012 258 T CA 0.934 62.849 62.100 -0.307 0.000 1.135 258 T CB 0.938 69.747 68.868 -0.098 0.000 0.936 258 T HN 1.911 nan 8.240 nan 0.000 0.539 259 H N -0.269 118.720 119.070 -0.134 0.000 2.806 259 H HA 0.667 5.223 4.556 0.000 0.000 0.367 259 H C 0.978 176.292 175.328 -0.024 0.000 1.136 259 H CA -0.935 55.057 56.048 -0.093 0.000 1.178 259 H CB 1.226 30.923 29.762 -0.109 0.000 1.718 259 H HN 0.594 nan 8.280 nan 0.000 0.540 260 G N 1.156 110.005 108.800 0.083 0.000 2.403 260 G HA2 -0.109 3.852 3.960 0.000 0.000 0.216 260 G HA3 -0.109 3.852 3.960 0.000 0.000 0.216 260 G C 0.342 175.329 174.900 0.146 0.000 1.154 260 G CA 0.368 45.509 45.100 0.069 0.000 0.784 260 G HN 0.855 nan 8.290 nan 0.000 0.538 261 S N -0.333 115.487 115.700 0.200 0.000 2.566 261 S HA 0.266 4.736 4.470 0.000 0.000 0.280 261 S C -0.423 174.384 174.600 0.345 0.000 1.343 261 S CA -0.634 57.695 58.200 0.215 0.000 1.036 261 S CB 0.850 64.123 63.200 0.122 0.000 0.866 261 S HN 0.235 nan 8.310 nan 0.000 0.526 262 F N 2.656 122.692 119.950 0.144 0.000 2.391 262 F HA 0.528 5.056 4.527 0.000 0.000 0.359 262 F C 0.880 176.835 175.800 0.258 0.000 1.122 262 F CA -0.162 57.931 58.000 0.155 0.000 1.120 262 F CB 0.074 39.111 39.000 0.062 0.000 1.142 262 F HN 1.152 nan 8.300 nan 0.000 0.483 263 A N 4.222 126.835 122.820 -0.345 0.000 2.847 263 A HA -0.333 3.987 4.320 0.000 0.000 0.263 263 A C 0.841 178.488 177.584 0.105 0.000 1.391 263 A CA 1.350 53.185 52.037 -0.336 0.000 0.866 263 A CB -2.692 15.516 19.000 -1.319 0.000 1.057 263 A HN 0.969 nan 8.150 nan 0.000 0.673 264 N N -0.089 118.680 118.700 0.115 0.000 2.214 264 N HA 0.352 5.093 4.740 0.000 0.000 0.214 264 N C 0.600 176.034 175.510 -0.126 0.000 1.132 264 N CA 0.859 53.951 53.050 0.069 0.000 0.856 264 N CB -0.163 38.349 38.487 0.042 0.000 1.020 264 N HN 0.808 nan 8.380 nan 0.000 0.509 265 G N 0.258 108.935 108.800 -0.206 0.000 2.671 265 G HA2 0.535 4.496 3.960 0.000 0.000 0.275 265 G HA3 0.535 4.496 3.960 0.000 0.000 0.275 265 G C -0.291 174.532 174.900 -0.128 0.000 1.368 265 G CA -0.905 44.030 45.100 -0.275 0.000 1.044 265 G HN 0.185 nan 8.290 nan 0.000 0.543 266 I N 2.325 122.833 120.570 -0.104 0.000 2.352 266 I HA 0.100 4.270 4.170 0.000 0.000 0.303 266 I C -0.405 175.791 176.117 0.131 0.000 1.194 266 I CA -0.191 61.085 61.300 -0.041 0.000 1.518 266 I CB -0.743 37.234 38.000 -0.039 0.000 1.489 266 I HN 0.119 nan 8.210 nan 0.000 0.702 267 N N 5.246 123.993 118.700 0.078 0.000 2.370 267 N HA 0.390 5.131 4.740 0.000 0.000 0.303 267 N C -1.331 174.337 175.510 0.264 0.000 1.103 267 N CA -0.465 52.702 53.050 0.195 0.000 0.848 267 N CB 2.686 41.259 38.487 0.143 0.000 1.235 267 N HN 0.496 nan 8.380 nan 0.000 0.496 268 W N 3.133 124.507 121.300 0.123 0.000 2.728 268 W HA 0.196 4.856 4.660 0.000 0.000 0.324 268 W C 0.816 177.302 176.519 -0.055 0.000 1.012 268 W CA -0.575 56.801 57.345 0.050 0.000 1.279 268 W CB 1.197 30.723 29.460 0.110 0.000 1.289 268 W HN 0.687 nan 8.180 nan 0.000 0.418 269 K N 1.902 122.080 120.400 -0.370 0.000 2.020 269 K HA -0.219 4.102 4.320 0.000 0.000 0.212 269 K C 1.769 178.213 176.600 -0.259 0.000 1.050 269 K CA 2.654 58.630 56.287 -0.519 0.000 0.929 269 K CB -0.118 31.925 32.500 -0.762 0.000 0.714 269 K HN 0.362 nan 8.250 nan 0.000 0.443 270 S N -1.040 114.545 115.700 -0.192 0.000 2.561 270 S HA 0.053 4.523 4.470 0.000 0.000 0.225 270 S C 1.504 176.189 174.600 0.142 0.000 0.977 270 S CA 0.293 58.471 58.200 -0.036 0.000 0.926 270 S CB 0.287 63.451 63.200 -0.060 0.000 0.769 270 S HN 0.464 nan 8.310 nan 0.000 0.533 271 G N 1.870 110.872 108.800 0.338 0.000 2.549 271 G HA2 0.220 4.181 3.960 0.000 0.000 0.219 271 G HA3 0.220 4.181 3.960 0.000 0.000 0.219 271 G C 0.929 175.921 174.900 0.153 0.000 1.677 271 G CA -0.353 44.944 45.100 0.328 0.000 0.929 271 G HN 0.436 nan 8.290 nan 0.000 0.549 272 K N 0.456 120.942 120.400 0.143 0.000 2.414 272 K HA 0.388 4.708 4.320 0.000 0.000 0.204 272 K C 0.671 177.234 176.600 -0.060 0.000 1.026 272 K CA 0.387 56.608 56.287 -0.110 0.000 1.108 272 K CB 0.984 33.180 32.500 -0.508 0.000 0.855 272 K HN 0.664 nan 8.250 nan 0.000 0.517 273 G N 0.776 109.557 108.800 -0.033 0.000 2.728 273 G HA2 -0.305 3.655 3.960 0.000 0.000 0.294 273 G HA3 -0.305 3.655 3.960 0.000 0.000 0.294 273 G C -0.119 174.729 174.900 -0.088 0.000 1.342 273 G CA -0.598 44.433 45.100 -0.114 0.000 0.866 273 G HN 0.166 nan 8.290 nan 0.000 0.534 274 Y N 0.896 121.181 120.300 -0.024 0.000 2.578 274 Y HA 0.173 4.723 4.550 0.000 0.000 0.297 274 Y C 2.345 178.179 175.900 -0.110 0.000 1.176 274 Y CA 1.099 59.137 58.100 -0.104 0.000 1.315 274 Y CB 0.309 38.662 38.460 -0.179 0.000 1.031 274 Y HN 0.430 nan 8.280 nan 0.000 0.524 275 N N -1.347 117.338 118.700 -0.025 0.000 2.291 275 N HA 0.004 4.744 4.740 0.000 0.000 0.244 275 N C -1.289 173.852 175.510 -0.616 0.000 1.216 275 N CA 0.115 52.912 53.050 -0.422 0.000 0.879 275 N CB 0.630 39.004 38.487 -0.188 0.000 1.167 275 N HN 0.153 nan 8.380 nan 0.000 0.515 276 Y N 0.946 121.025 120.300 -0.369 0.000 2.346 276 Y HA 0.329 4.879 4.550 0.000 0.000 0.332 276 Y C -0.770 175.065 175.900 -0.107 0.000 0.985 276 Y CA -0.851 57.095 58.100 -0.257 0.000 1.112 276 Y CB 1.525 39.816 38.460 -0.282 0.000 1.170 276 Y HN -0.210 nan 8.280 nan 0.000 0.447 277 S N 6.111 121.594 115.700 -0.362 0.000 2.438 277 S HA 0.450 4.920 4.470 0.000 0.000 0.316 277 S C -0.999 173.466 174.600 -0.226 0.000 1.084 277 S CA -0.356 57.736 58.200 -0.180 0.000 1.107 277 S CB -0.002 63.080 63.200 -0.196 0.000 0.981 277 S HN 0.571 nan 8.310 nan 0.000 0.466 278 Y N 3.191 123.517 120.300 0.043 0.000 2.511 278 Y HA 0.143 4.693 4.550 0.000 0.000 0.347 278 Y C 1.715 177.508 175.900 -0.179 0.000 1.257 278 Y CA 0.280 58.413 58.100 0.055 0.000 1.469 278 Y CB 0.579 39.028 38.460 -0.020 0.000 1.353 278 Y HN 0.728 nan 8.280 nan 0.000 0.617 279 K N 0.121 120.378 120.400 -0.238 0.000 2.128 279 K HA 0.164 4.484 4.320 0.000 0.000 0.202 279 K C -0.652 175.855 176.600 -0.155 0.000 1.050 279 K CA 0.742 56.654 56.287 -0.625 0.000 0.966 279 K CB 0.266 31.949 32.500 -1.361 0.000 0.759 279 K HN 0.407 nan 8.250 nan 0.000 0.454 280 V N 1.173 120.993 119.914 -0.156 0.000 2.656 280 V HA 0.344 4.464 4.120 0.000 0.000 0.307 280 V C -1.039 174.958 176.094 -0.161 0.000 1.051 280 V CA -0.833 61.392 62.300 -0.125 0.000 0.893 280 V CB 1.598 33.308 31.823 -0.190 0.000 0.999 280 V HN 0.321 nan 8.190 nan 0.000 0.426 281 S N 3.844 119.452 115.700 -0.153 0.000 2.547 281 S HA 0.758 5.229 4.470 0.000 0.000 0.281 281 S C -1.246 173.220 174.600 -0.224 0.000 1.118 281 S CA -0.635 57.433 58.200 -0.220 0.000 0.947 281 S CB 2.234 65.323 63.200 -0.185 0.000 1.053 281 S HN 0.755 nan 8.310 nan 0.000 0.482 282 E N 2.614 122.654 120.200 -0.267 0.000 2.290 282 E HA 0.397 4.747 4.350 0.000 0.000 0.274 282 E C -1.278 175.103 176.600 -0.365 0.000 0.889 282 E CA -0.490 55.726 56.400 -0.306 0.000 0.760 282 E CB 2.250 31.788 29.700 -0.270 0.000 1.206 282 E HN 0.699 nan 8.360 nan 0.000 0.419 283 M N 3.304 122.594 119.600 -0.516 0.000 2.243 283 M HA 0.431 4.911 4.480 0.000 0.000 0.324 283 M C -0.670 175.120 176.300 -0.850 0.000 1.031 283 M CA -0.615 54.272 55.300 -0.689 0.000 0.949 283 M CB 1.609 33.684 32.600 -0.875 0.000 1.615 283 M HN 0.304 nan 8.290 nan 0.000 0.430 284 K N 1.627 121.798 120.400 -0.381 0.000 2.527 284 K HA 0.833 5.153 4.320 0.000 0.000 0.260 284 K C -1.264 175.551 176.600 0.358 0.000 0.937 284 K CA -1.040 55.239 56.287 -0.014 0.000 0.826 284 K CB 2.253 34.707 32.500 -0.076 0.000 1.359 284 K HN 0.535 nan 8.250 nan 0.000 0.434 285 V N -1.409 118.812 119.914 0.511 0.000 2.864 285 V HA 0.771 4.891 4.120 0.000 0.000 0.314 285 V C -0.750 175.542 176.094 0.330 0.000 1.073 285 V CA -0.948 61.642 62.300 0.483 0.000 0.956 285 V CB 1.759 33.800 31.823 0.362 0.000 1.023 285 V HN 0.989 nan 8.190 nan 0.000 0.435 286 R N 2.548 123.109 120.500 0.102 0.000 2.626 286 R HA 0.547 4.887 4.340 0.000 0.000 0.274 286 R C -3.133 173.075 176.300 -0.154 0.000 1.031 286 R CA -1.877 54.081 56.100 -0.236 0.000 0.898 286 R CB 2.781 32.529 30.300 -0.920 0.000 1.222 286 R HN 0.600 nan 8.270 nan 0.000 0.455 287 P HA -0.115 nan 4.420 nan 0.000 0.259 287 P C -0.426 176.815 177.300 -0.098 0.000 1.163 287 P CA 0.620 63.662 63.100 -0.096 0.000 0.760 287 P CB 0.516 32.153 31.700 -0.104 0.000 0.762 288 A N 0.000 122.795 122.820 -0.042 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 288 A CB 0.000 19.004 19.000 0.006 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486