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 3gzt_1_F DATA FIRST_RESID 58 DATA SEQUENCE PITGSMDTAY ANSTQEETFL TSTLcLYYPT EAATEINDNS WKDTLSQLFL DATA SEQUENCE TKGWPTGSVY FKEYTDIASF SVDPQLYcDY NVVLMKYDAT LQLDMSELAD DATA SEQUENCE LILNEWLcNP MDITLYYYQQ TDEANKWISM GSScTIKVcP LNTQTLGIGc DATA SEQUENCE LTTDTATFEE VATAEKLVIT DVVDGVNHKL DVTTATcTIR NcKKLGPREN DATA SEQUENCE VAVIQVGGSD VLDITADPTT APQTERMMRI NWKKWWQVFY TVVDYVNQII DATA SEQUENCE QAMSK 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 58 P HA 0.000 nan 4.420 nan 0.000 0.216 58 P C 0.000 177.294 177.300 -0.010 0.000 1.155 58 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 58 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 59 I N 0.621 121.186 120.570 -0.010 0.000 2.562 59 I HA 0.321 4.491 4.170 0.000 0.000 0.301 59 I C 0.662 176.771 176.117 -0.012 0.000 1.003 59 I CA -0.649 60.644 61.300 -0.011 0.000 1.127 59 I CB 2.022 40.015 38.000 -0.011 0.000 1.304 59 I HN 0.310 nan 8.210 nan 0.000 0.446 60 T N 3.663 118.209 114.554 -0.013 0.000 2.933 60 T HA 0.026 4.376 4.350 0.000 0.000 0.306 60 T C 1.062 175.752 174.700 -0.017 0.000 1.045 60 T CA 0.204 62.296 62.100 -0.014 0.000 1.143 60 T CB 0.651 69.510 68.868 -0.015 0.000 1.003 60 T HN 0.951 nan 8.240 nan 0.000 0.540 61 G N 1.697 110.487 108.800 -0.016 0.000 3.233 61 G HA2 0.186 4.146 3.960 0.000 0.000 0.234 61 G HA3 0.186 4.146 3.960 0.000 0.000 0.234 61 G C 0.608 175.495 174.900 -0.022 0.000 1.137 61 G CA -0.334 44.756 45.100 -0.017 0.000 0.763 61 G HN 0.798 nan 8.290 nan 0.000 0.549 62 S N -0.134 115.552 115.700 -0.024 0.000 2.549 62 S HA 0.268 4.738 4.470 0.000 0.000 0.286 62 S C 0.351 174.927 174.600 -0.039 0.000 1.314 62 S CA -0.369 57.815 58.200 -0.026 0.000 1.062 62 S CB 1.252 64.437 63.200 -0.024 0.000 0.865 62 S HN 0.037 nan 8.310 nan 0.000 0.498 63 M N 3.238 122.815 119.600 -0.038 0.000 3.213 63 M HA 0.207 4.687 4.480 0.000 0.000 0.275 63 M C 0.788 177.053 176.300 -0.058 0.000 1.424 63 M CA -0.335 54.934 55.300 -0.052 0.000 1.561 63 M CB -0.663 31.918 32.600 -0.031 0.000 1.109 63 M HN 0.846 nan 8.290 nan 0.000 0.552 64 D N 1.103 121.457 120.400 -0.077 0.000 2.219 64 D HA -0.124 4.516 4.640 0.000 0.000 0.205 64 D C 0.586 176.836 176.300 -0.084 0.000 0.970 64 D CA 1.593 55.551 54.000 -0.070 0.000 0.851 64 D CB 0.341 41.099 40.800 -0.070 0.000 0.943 64 D HN 0.700 nan 8.370 nan 0.000 0.488 65 T N -1.630 112.843 114.554 -0.134 0.000 4.290 65 T HA -0.234 4.116 4.350 0.000 0.000 0.334 65 T C 0.359 174.934 174.700 -0.208 0.000 0.761 65 T CA 0.898 62.890 62.100 -0.181 0.000 1.950 65 T CB -1.844 66.983 68.868 -0.068 0.000 1.898 65 T HN 0.300 nan 8.240 nan 0.000 0.906 66 A N 0.864 123.533 122.820 -0.253 0.000 2.630 66 A HA 0.569 4.889 4.320 0.000 0.000 0.290 66 A C 0.289 177.842 177.584 -0.051 0.000 1.267 66 A CA -0.442 51.524 52.037 -0.118 0.000 0.950 66 A CB -0.173 18.787 19.000 -0.066 0.000 1.144 66 A HN 0.743 nan 8.150 nan 0.000 0.527 67 Y N -0.102 120.205 120.300 0.012 0.000 2.896 67 Y HA -0.092 4.458 4.550 0.000 0.000 0.387 67 Y C 1.234 177.143 175.900 0.014 0.000 1.183 67 Y CA 0.715 58.824 58.100 0.014 0.000 1.595 67 Y CB -0.019 38.451 38.460 0.016 0.000 1.063 67 Y HN 0.484 nan 8.280 nan 0.000 0.544 68 A N 4.926 127.832 122.820 0.143 0.000 2.395 68 A HA 0.223 4.543 4.320 0.000 0.000 0.286 68 A C 0.145 177.788 177.584 0.099 0.000 1.193 68 A CA -0.976 51.115 52.037 0.091 0.000 0.852 68 A CB -0.333 18.701 19.000 0.056 0.000 1.118 68 A HN 0.762 nan 8.150 nan 0.000 0.524 69 N N 2.918 121.665 118.700 0.079 0.000 2.293 69 N HA 0.099 4.838 4.740 0.000 0.000 0.253 69 N C 0.499 176.044 175.510 0.057 0.000 1.248 69 N CA 0.947 54.035 53.050 0.064 0.000 0.845 69 N CB 0.420 38.935 38.487 0.047 0.000 1.073 69 N HN 0.695 nan 8.380 nan 0.000 0.464 70 S N 0.804 116.537 115.700 0.056 0.000 4.158 70 S HA -0.279 4.191 4.470 0.000 0.000 0.615 70 S C 0.723 175.371 174.600 0.080 0.000 1.866 70 S CA 2.123 60.361 58.200 0.064 0.000 4.249 70 S CB -1.906 61.329 63.200 0.059 0.000 0.202 70 S HN 1.230 nan 8.310 nan 0.000 0.455 71 T N 0.056 114.659 114.554 0.081 0.000 11.540 71 T HA -0.221 4.129 4.350 0.000 0.000 0.374 71 T C 0.943 175.694 174.700 0.085 0.000 1.748 71 T CA 1.642 63.787 62.100 0.075 0.000 2.871 71 T CB -1.251 67.660 68.868 0.072 0.000 2.347 71 T HN 0.651 nan 8.240 nan 0.000 0.592 72 Q N 0.889 120.781 119.800 0.153 0.000 2.364 72 Q HA 0.049 4.389 4.340 0.000 0.000 0.207 72 Q C 1.991 178.326 176.000 0.558 0.000 0.970 72 Q CA 1.256 57.223 55.803 0.274 0.000 0.888 72 Q CB -0.057 29.065 28.738 0.640 0.000 0.951 72 Q HN 0.658 nan 8.270 nan 0.000 0.469 73 E N 0.747 121.136 120.200 0.315 0.000 2.489 73 E HA -0.085 4.265 4.350 0.000 0.000 0.193 73 E C 0.795 177.469 176.600 0.125 0.000 1.057 73 E CA 0.123 56.658 56.400 0.224 0.000 0.866 73 E CB 0.382 30.110 29.700 0.046 0.000 0.916 73 E HN 0.388 nan 8.360 nan 0.000 0.500 74 E N -0.886 119.361 120.200 0.079 0.000 2.290 74 E HA 0.015 4.365 4.350 0.000 0.000 0.197 74 E C 1.620 178.192 176.600 -0.045 0.000 0.948 74 E CA 0.589 57.000 56.400 0.019 0.000 0.895 74 E CB 0.475 30.188 29.700 0.021 0.000 0.865 74 E HN 0.085 nan 8.360 nan 0.000 0.486 75 T N 0.922 115.399 114.554 -0.128 0.000 2.857 75 T HA -0.072 4.278 4.350 0.000 0.000 0.266 75 T C 1.434 175.751 174.700 -0.638 0.000 1.048 75 T CA 0.887 62.791 62.100 -0.327 0.000 1.139 75 T CB -0.256 68.346 68.868 -0.443 0.000 0.874 75 T HN 0.062 nan 8.240 nan 0.000 0.455 76 F N 1.277 120.883 119.950 -0.575 0.000 2.134 76 F HA 0.013 4.540 4.527 0.000 0.000 0.299 76 F C 2.117 177.631 175.800 -0.476 0.000 1.097 76 F CA 0.863 58.383 58.000 -0.800 0.000 1.264 76 F CB -0.661 38.006 39.000 -0.555 0.000 1.001 76 F HN 0.092 nan 8.300 nan 0.000 0.479 77 L N -1.216 119.957 121.223 -0.084 0.000 2.068 77 L HA -0.106 4.234 4.340 0.000 0.000 0.204 77 L C 2.117 178.958 176.870 -0.048 0.000 1.076 77 L CA 1.520 56.331 54.840 -0.048 0.000 0.753 77 L CB -0.906 41.144 42.059 -0.014 0.000 0.910 77 L HN 0.064 nan 8.230 nan 0.000 0.439 78 T N -1.182 113.339 114.554 -0.054 0.000 3.037 78 T HA 0.059 4.409 4.350 0.000 0.000 0.251 78 T C 0.926 175.638 174.700 0.021 0.000 1.079 78 T CA 0.288 62.383 62.100 -0.009 0.000 1.067 78 T CB 0.171 69.041 68.868 0.004 0.000 0.948 78 T HN 0.366 nan 8.240 nan 0.000 0.496 79 S N 1.862 117.565 115.700 0.005 0.000 2.713 79 S HA 0.604 5.074 4.470 0.000 0.000 0.283 79 S C -0.074 174.697 174.600 0.285 0.000 1.161 79 S CA -0.778 57.526 58.200 0.173 0.000 0.999 79 S CB 1.265 64.701 63.200 0.394 0.000 1.039 79 S HN 0.283 nan 8.310 nan 0.000 0.548 80 T N -0.245 114.542 114.554 0.389 0.000 2.855 80 T HA 0.661 5.011 4.350 0.000 0.000 0.281 80 T C -0.876 174.061 174.700 0.395 0.000 1.007 80 T CA -0.791 61.548 62.100 0.399 0.000 1.009 80 T CB 1.145 70.165 68.868 0.253 0.000 0.983 80 T HN 0.605 nan 8.240 nan 0.000 0.455 81 L N 2.079 123.409 121.223 0.178 0.000 2.349 81 L HA 0.681 5.021 4.340 0.000 0.000 0.278 81 L C -1.215 175.609 176.870 -0.077 0.000 0.996 81 L CA -0.742 54.018 54.840 -0.133 0.000 0.825 81 L CB 1.018 42.542 42.059 -0.891 0.000 1.243 81 L HN 0.984 nan 8.230 nan 0.000 0.412 82 c N 5.996 124.602 118.600 0.011 0.000 2.301 82 c HA 0.544 5.114 4.570 0.000 0.000 0.323 82 c C -0.052 173.986 174.090 -0.088 0.000 1.265 82 c CA -1.001 55.310 56.329 -0.030 0.000 1.503 82 c CB 0.487 43.061 42.510 0.108 0.000 2.195 82 c HN 0.670 nan 8.230 nan 0.000 0.477 83 L N 4.215 125.294 121.223 -0.241 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.918 175.910 176.870 -0.070 0.000 1.044 83 L CA -0.301 54.523 54.840 -0.026 0.000 0.807 83 L CB 0.560 42.659 42.059 0.066 0.000 1.192 83 L HN 0.614 nan 8.230 nan 0.000 0.425 84 Y N 3.470 123.892 120.300 0.203 0.000 2.331 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 84 Y C -0.119 175.921 175.900 0.233 0.000 0.992 84 Y CA -0.687 57.489 58.100 0.126 0.000 1.121 84 Y CB 1.149 39.650 38.460 0.068 0.000 1.184 84 Y HN 0.391 nan 8.280 nan 0.000 0.469 85 Y N 1.894 122.334 120.300 0.233 0.000 2.638 85 Y HA 0.831 5.381 4.550 0.000 0.000 0.339 85 Y C -3.294 172.158 175.900 -0.747 0.000 1.084 85 Y CA -3.644 54.431 58.100 -0.042 0.000 1.068 85 Y CB 1.141 39.622 38.460 0.035 0.000 1.294 85 Y HN 0.235 nan 8.280 nan 0.000 0.480 86 P HA 0.181 nan 4.420 nan 0.000 0.282 86 P C -0.033 177.019 177.300 -0.414 0.000 1.259 86 P CA -0.193 62.298 63.100 -1.014 0.000 0.826 86 P CB 2.144 33.518 31.700 -0.543 0.000 1.064 87 T N 0.869 115.245 114.554 -0.297 0.000 2.622 87 T HA -0.195 4.155 4.350 0.000 0.000 0.266 87 T C 1.608 176.195 174.700 -0.188 0.000 1.047 87 T CA 2.168 64.178 62.100 -0.151 0.000 1.159 87 T CB -0.816 68.001 68.868 -0.086 0.000 0.863 87 T HN 0.596 nan 8.240 nan 0.000 0.422 88 E N 2.032 122.141 120.200 -0.151 0.000 2.169 88 E HA -0.248 4.102 4.350 0.000 0.000 0.202 88 E C 2.409 178.815 176.600 -0.323 0.000 1.016 88 E CA 1.288 57.623 56.400 -0.110 0.000 0.817 88 E CB -0.544 29.182 29.700 0.043 0.000 0.736 88 E HN 0.545 nan 8.360 nan 0.000 0.462 89 A N 1.989 124.371 122.820 -0.731 0.000 1.851 89 A HA -0.100 4.220 4.320 0.000 0.000 0.216 89 A C 2.567 179.489 177.584 -1.103 0.000 1.195 89 A CA 2.221 53.211 52.037 -1.745 0.000 0.622 89 A CB -0.942 16.862 19.000 -1.994 0.000 0.831 89 A HN 0.388 nan 8.150 nan 0.000 0.444 90 A N -1.288 121.037 122.820 -0.825 0.000 1.898 90 A HA -0.046 4.274 4.320 0.000 0.000 0.216 90 A C 2.281 179.503 177.584 -0.603 0.000 1.181 90 A CA 2.225 53.699 52.037 -0.938 0.000 0.620 90 A CB -1.325 17.402 19.000 -0.456 0.000 0.819 90 A HN 0.450 nan 8.150 nan 0.000 0.442 91 T N -0.305 114.046 114.554 -0.338 0.000 2.759 91 T HA -0.186 4.164 4.350 0.000 0.000 0.269 91 T C 1.781 176.387 174.700 -0.158 0.000 1.042 91 T CA 1.609 63.597 62.100 -0.187 0.000 1.140 91 T CB -0.245 68.566 68.868 -0.095 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.313 120.418 120.200 -0.159 0.000 2.268 92 E HA -0.045 4.305 4.350 0.000 0.000 0.195 92 E C 1.958 178.523 176.600 -0.057 0.000 0.995 92 E CA 0.554 56.944 56.400 -0.017 0.000 0.836 92 E CB -0.156 29.657 29.700 0.188 0.000 0.763 92 E HN 0.517 nan 8.360 nan 0.000 0.491 93 I N 0.636 121.029 120.570 -0.296 0.000 2.500 93 I HA -0.150 4.020 4.170 0.000 0.000 0.252 93 I C 0.806 176.908 176.117 -0.025 0.000 1.142 93 I CA 0.381 61.498 61.300 -0.304 0.000 1.451 93 I CB -0.060 37.306 38.000 -1.056 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.411 120.041 118.700 -0.117 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.523 175.017 175.510 0.050 0.000 1.097 94 N CA 0.755 53.793 53.050 -0.019 0.000 0.710 94 N CB -0.907 37.594 38.487 0.022 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.105 119.346 120.400 0.085 0.000 2.457 95 D HA 0.324 4.964 4.640 0.000 0.000 0.240 95 D C 0.484 176.904 176.300 0.201 0.000 1.041 95 D CA -0.516 53.584 54.000 0.166 0.000 0.861 95 D CB 0.670 41.642 40.800 0.286 0.000 1.394 95 D HN 0.065 nan 8.370 nan 0.000 0.473 96 N N 0.251 119.024 118.700 0.121 0.000 2.463 96 N HA -0.062 4.678 4.740 0.000 0.000 0.181 96 N C 0.706 176.233 175.510 0.027 0.000 1.078 96 N CA 0.379 53.474 53.050 0.076 0.000 0.902 96 N CB 0.388 38.894 38.487 0.032 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.534 115.198 115.700 0.054 0.000 2.754 97 S HA 0.083 4.553 4.470 0.000 0.000 0.247 97 S C 1.398 175.970 174.600 -0.046 0.000 1.031 97 S CA -0.958 57.219 58.200 -0.038 0.000 1.014 97 S CB -0.712 62.480 63.200 -0.013 0.000 0.918 97 S HN 0.443 nan 8.310 nan 0.000 0.519 98 W N 3.172 124.387 121.300 -0.142 0.000 2.358 98 W HA -0.017 4.643 4.660 0.000 0.000 0.303 98 W C 0.909 177.153 176.519 -0.459 0.000 1.208 98 W CA 0.968 58.187 57.345 -0.209 0.000 1.274 98 W CB -0.883 28.331 29.460 -0.410 0.000 1.138 98 W HN 0.259 nan 8.180 nan 0.000 0.515 99 K N 0.608 120.041 120.400 -1.612 0.000 2.103 99 K HA -0.218 4.102 4.320 0.000 0.000 0.207 99 K C 1.719 177.741 176.600 -0.963 0.000 1.048 99 K CA 2.014 57.153 56.287 -1.913 0.000 0.930 99 K CB -0.568 30.857 32.500 -1.792 0.000 0.716 99 K HN 0.043 nan 8.250 nan 0.000 0.444 100 D N 0.777 120.849 120.400 -0.547 0.000 2.084 100 D HA -0.106 4.534 4.640 0.000 0.000 0.196 100 D C 1.665 177.877 176.300 -0.146 0.000 0.985 100 D CA 1.534 55.375 54.000 -0.264 0.000 0.826 100 D CB -0.155 40.539 40.800 -0.177 0.000 0.978 100 D HN 0.023 nan 8.370 nan 0.000 0.456 101 T N 0.940 115.435 114.554 -0.099 0.000 2.635 101 T HA -0.146 4.204 4.350 0.000 0.000 0.267 101 T C 2.138 176.823 174.700 -0.025 0.000 1.040 101 T CA 1.190 63.284 62.100 -0.009 0.000 1.156 101 T CB -0.485 68.441 68.868 0.098 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.903 122.082 121.223 -0.074 0.000 2.127 102 L HA -0.131 4.209 4.340 0.000 0.000 0.211 102 L C 2.818 179.695 176.870 0.011 0.000 1.089 102 L CA 0.982 55.760 54.840 -0.104 0.000 0.757 102 L CB -0.603 41.389 42.059 -0.111 0.000 0.899 102 L HN 0.267 nan 8.230 nan 0.000 0.434 103 S N -0.750 115.015 115.700 0.107 0.000 2.383 103 S HA -0.205 4.265 4.470 0.000 0.000 0.227 103 S C 1.911 176.633 174.600 0.202 0.000 1.026 103 S CA 1.106 59.464 58.200 0.262 0.000 0.981 103 S CB -0.122 63.166 63.200 0.146 0.000 0.818 103 S HN 0.471 nan 8.310 nan 0.000 0.472 104 Q N 0.520 120.377 119.800 0.095 0.000 2.119 104 Q HA 0.078 4.418 4.340 0.000 0.000 0.201 104 Q C 2.081 178.139 176.000 0.097 0.000 0.972 104 Q CA 0.862 56.717 55.803 0.085 0.000 0.847 104 Q CB -0.281 28.482 28.738 0.042 0.000 0.903 104 Q HN 0.455 nan 8.270 nan 0.000 0.433 105 L N -0.558 120.694 121.223 0.048 0.000 2.191 105 L HA -0.141 4.199 4.340 0.000 0.000 0.212 105 L C 1.887 178.796 176.870 0.065 0.000 1.103 105 L CA 0.939 55.783 54.840 0.007 0.000 0.769 105 L CB -0.235 41.759 42.059 -0.107 0.000 0.908 105 L HN 0.251 nan 8.230 nan 0.000 0.438 106 F N -0.325 119.687 119.950 0.103 0.000 2.502 106 F HA -0.133 4.394 4.527 0.000 0.000 0.298 106 F C 2.139 178.074 175.800 0.226 0.000 1.111 106 F CA 0.230 58.314 58.000 0.140 0.000 1.445 106 F CB 0.128 39.188 39.000 0.099 0.000 1.081 106 F HN 0.023 nan 8.300 nan 0.000 0.558 107 L N -0.992 120.440 121.223 0.348 0.000 2.093 107 L HA -0.210 4.130 4.340 0.000 0.000 0.208 107 L C 2.562 179.561 176.870 0.215 0.000 1.085 107 L CA 1.407 56.402 54.840 0.258 0.000 0.755 107 L CB -1.160 40.995 42.059 0.159 0.000 0.904 107 L HN 0.111 nan 8.230 nan 0.000 0.435 108 T N -0.119 114.547 114.554 0.185 0.000 2.635 108 T HA -0.207 4.143 4.350 0.000 0.000 0.267 108 T C 1.868 176.668 174.700 0.167 0.000 1.040 108 T CA 1.467 63.646 62.100 0.132 0.000 1.156 108 T CB -0.000 68.928 68.868 0.100 0.000 0.863 108 T HN 0.100 nan 8.240 nan 0.000 0.430 109 K N 0.489 121.065 120.400 0.294 0.000 2.574 109 K HA 0.101 4.421 4.320 0.000 0.000 0.193 109 K C 1.363 178.274 176.600 0.518 0.000 1.035 109 K CA 0.767 57.298 56.287 0.408 0.000 0.982 109 K CB -0.324 32.498 32.500 0.537 0.000 0.795 109 K HN 0.643 nan 8.250 nan 0.000 0.491 110 G N 0.763 109.784 108.800 0.367 0.000 2.167 110 G HA2 -0.172 3.788 3.960 0.000 0.000 0.194 110 G HA3 -0.172 3.788 3.960 0.000 0.000 0.194 110 G C -0.963 174.128 174.900 0.319 0.000 1.027 110 G CA -0.500 44.689 45.100 0.148 0.000 0.717 110 G HN 0.153 nan 8.290 nan 0.000 0.501 111 W N 1.449 122.906 121.300 0.261 0.000 2.362 111 W HA 0.545 5.205 4.660 0.000 0.000 0.316 111 W C -1.679 174.898 176.519 0.097 0.000 1.024 111 W CA -2.648 54.787 57.345 0.150 0.000 1.270 111 W CB 1.415 30.858 29.460 -0.029 0.000 1.273 111 W HN 0.026 nan 8.180 nan 0.000 0.424 112 P HA -0.107 nan 4.420 nan 0.000 0.266 112 P C 1.108 178.493 177.300 0.141 0.000 1.186 112 P CA 0.879 64.061 63.100 0.136 0.000 0.767 112 P CB 1.074 32.825 31.700 0.085 0.000 0.820 113 T N 0.937 115.552 114.554 0.103 0.000 2.527 113 T HA -0.264 4.086 4.350 0.000 0.000 0.258 113 T C 2.009 176.732 174.700 0.039 0.000 1.175 113 T CA 1.857 64.003 62.100 0.076 0.000 1.168 113 T CB -1.922 66.974 68.868 0.047 0.000 0.860 113 T HN 0.571 nan 8.240 nan 0.000 0.429 114 G N 0.199 109.014 108.800 0.024 0.000 2.807 114 G HA2 0.042 4.002 3.960 0.000 0.000 0.207 114 G HA3 0.042 4.002 3.960 0.000 0.000 0.207 114 G C 1.580 176.462 174.900 -0.030 0.000 1.151 114 G CA 0.841 45.927 45.100 -0.022 0.000 0.800 114 G HN 0.616 nan 8.290 nan 0.000 0.523 115 S N -0.839 114.891 115.700 0.050 0.000 2.362 115 S HA 0.063 4.533 4.470 0.000 0.000 0.221 115 S C 1.109 175.767 174.600 0.098 0.000 1.032 115 S CA 0.216 58.511 58.200 0.158 0.000 0.973 115 S CB 0.011 63.394 63.200 0.305 0.000 0.849 115 S HN 0.001 nan 8.310 nan 0.000 0.465 116 V N 2.512 122.374 119.914 -0.087 0.000 2.465 116 V HA 0.400 4.520 4.120 0.000 0.000 0.279 116 V C -1.065 174.862 176.094 -0.278 0.000 1.045 116 V CA -0.544 61.616 62.300 -0.232 0.000 0.938 116 V CB 0.567 32.106 31.823 -0.474 0.000 0.986 116 V HN 0.381 nan 8.190 nan 0.000 0.467 117 Y N 3.873 124.044 120.300 -0.216 0.000 2.409 117 Y HA 0.646 5.196 4.550 0.000 0.000 0.339 117 Y C -0.411 175.287 175.900 -0.337 0.000 1.033 117 Y CA -1.222 56.809 58.100 -0.116 0.000 1.094 117 Y CB 1.575 40.028 38.460 -0.011 0.000 1.210 117 Y HN 0.491 nan 8.280 nan 0.000 0.456 118 F N 3.072 123.048 119.950 0.042 0.000 2.366 118 F HA 0.456 4.983 4.527 0.000 0.000 0.366 118 F C -0.336 175.423 175.800 -0.069 0.000 1.096 118 F CA -1.263 56.770 58.000 0.055 0.000 1.060 118 F CB 0.747 39.766 39.000 0.031 0.000 1.282 118 F HN 0.101 nan 8.300 nan 0.000 0.450 119 K N 2.732 123.001 120.400 -0.218 0.000 2.213 119 K HA 0.311 4.631 4.320 0.000 0.000 0.270 119 K C -0.152 176.149 176.600 -0.499 0.000 1.002 119 K CA -0.467 55.636 56.287 -0.308 0.000 0.868 119 K CB 1.193 33.455 32.500 -0.397 0.000 1.093 119 K HN 0.598 nan 8.250 nan 0.000 0.454 120 E N 3.239 123.213 120.200 -0.377 0.000 1.993 120 E HA 0.080 4.430 4.350 0.000 0.000 0.271 120 E C -0.650 175.875 176.600 -0.125 0.000 1.008 120 E CA -0.599 55.536 56.400 -0.440 0.000 0.814 120 E CB 0.107 29.698 29.700 -0.183 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.154 120.390 120.300 -0.108 0.000 2.316 121 Y HA 0.223 4.773 4.550 0.000 0.000 0.331 121 Y C 1.291 177.207 175.900 0.028 0.000 1.083 121 Y CA -0.781 57.346 58.100 0.046 0.000 1.206 121 Y CB 0.788 39.304 38.460 0.093 0.000 1.195 121 Y HN 0.249 nan 8.280 nan 0.000 0.497 122 T N -1.439 113.187 114.554 0.120 0.000 3.100 122 T HA 0.118 4.468 4.350 0.000 0.000 0.253 122 T C -0.269 174.505 174.700 0.123 0.000 1.118 122 T CA 0.427 62.538 62.100 0.018 0.000 1.058 122 T CB -0.411 68.479 68.868 0.036 0.000 0.953 122 T HN 0.827 nan 8.240 nan 0.000 0.515 123 D N -0.517 120.086 120.400 0.338 0.000 2.609 123 D HA 0.281 4.921 4.640 0.000 0.000 0.239 123 D C 0.671 177.232 176.300 0.435 0.000 1.229 123 D CA -1.096 53.105 54.000 0.335 0.000 0.808 123 D CB 0.612 41.525 40.800 0.188 0.000 1.448 123 D HN 0.073 nan 8.370 nan 0.000 0.433 124 I N 0.622 121.373 120.570 0.300 0.000 2.394 124 I HA -0.168 4.002 4.170 0.000 0.000 0.251 124 I C 2.396 178.600 176.117 0.144 0.000 1.136 124 I CA 1.471 62.870 61.300 0.165 0.000 1.425 124 I CB -0.260 37.814 38.000 0.123 0.000 1.079 124 I HN 0.575 nan 8.210 nan 0.000 0.425 125 A N -0.197 122.699 122.820 0.126 0.000 1.872 125 A HA -0.195 4.125 4.320 0.000 0.000 0.214 125 A C 2.500 180.126 177.584 0.070 0.000 1.187 125 A CA 2.017 54.099 52.037 0.076 0.000 0.614 125 A CB -0.704 18.334 19.000 0.064 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.418 114.356 115.700 0.123 0.000 2.368 126 S HA -0.136 4.334 4.470 0.000 0.000 0.224 126 S C 1.794 176.460 174.600 0.109 0.000 1.029 126 S CA 1.476 59.741 58.200 0.108 0.000 0.988 126 S CB -0.547 62.736 63.200 0.138 0.000 0.838 126 S HN 0.587 nan 8.310 nan 0.000 0.462 127 F N 3.179 123.140 119.950 0.018 0.000 2.126 127 F HA -0.136 4.391 4.527 0.000 0.000 0.299 127 F C 2.502 178.229 175.800 -0.121 0.000 1.096 127 F CA 2.055 60.016 58.000 -0.066 0.000 1.255 127 F CB -0.987 37.825 39.000 -0.314 0.000 0.997 127 F HN 0.387 nan 8.300 nan 0.000 0.479 128 S N -0.250 115.317 115.700 -0.221 0.000 2.400 128 S HA -0.167 4.303 4.470 0.000 0.000 0.232 128 S C 1.919 176.343 174.600 -0.294 0.000 1.025 128 S CA 1.466 59.479 58.200 -0.312 0.000 0.993 128 S CB -1.378 61.753 63.200 -0.115 0.000 0.808 128 S HN 0.252 nan 8.310 nan 0.000 0.478 129 V N 2.444 122.245 119.914 -0.188 0.000 2.232 129 V HA -0.077 4.043 4.120 0.000 0.000 0.239 129 V C 2.567 178.558 176.094 -0.172 0.000 1.040 129 V CA 2.001 64.213 62.300 -0.147 0.000 0.996 129 V CB -0.872 30.906 31.823 -0.075 0.000 0.638 129 V HN 0.467 nan 8.190 nan 0.000 0.453 130 D N 0.478 120.802 120.400 -0.128 0.000 2.363 130 D HA -0.014 4.626 4.640 0.000 0.000 0.220 130 D C -1.380 174.859 176.300 -0.102 0.000 0.994 130 D CA -0.422 53.532 54.000 -0.078 0.000 0.890 130 D CB -0.829 39.969 40.800 -0.003 0.000 0.906 130 D HN 0.374 nan 8.370 nan 0.000 0.530 131 P HA -0.093 nan 4.420 nan 0.000 0.191 131 P C -0.713 176.440 177.300 -0.244 0.000 1.337 131 P CA 0.294 63.143 63.100 -0.418 0.000 0.945 131 P CB -1.233 29.878 31.700 -0.982 0.000 1.664 132 Q N 1.142 120.890 119.800 -0.088 0.000 2.344 132 Q HA 0.239 4.579 4.340 0.000 0.000 0.253 132 Q C 0.316 176.352 176.000 0.060 0.000 1.050 132 Q CA -0.504 55.284 55.803 -0.024 0.000 0.912 132 Q CB 0.565 29.311 28.738 0.013 0.000 1.258 132 Q HN 0.406 nan 8.270 nan 0.000 0.443 133 L N 3.244 124.476 121.223 0.015 0.000 2.562 133 L HA -0.103 4.237 4.340 0.000 0.000 0.271 133 L C 0.779 177.748 176.870 0.166 0.000 1.167 133 L CA 0.148 55.041 54.840 0.088 0.000 0.917 133 L CB -0.126 41.928 42.059 -0.007 0.000 1.187 133 L HN 0.749 nan 8.230 nan 0.000 0.482 134 Y N 4.617 125.005 120.300 0.147 0.000 2.347 134 Y HA -0.012 4.538 4.550 0.000 0.000 0.294 134 Y C 1.429 177.297 175.900 -0.052 0.000 1.117 134 Y CA -0.157 57.952 58.100 0.015 0.000 1.184 134 Y CB 0.415 38.857 38.460 -0.029 0.000 1.047 134 Y HN 0.707 nan 8.280 nan 0.000 0.546 135 c N -0.173 118.399 118.600 -0.047 0.000 2.407 135 c HA 0.389 4.959 4.570 0.000 0.000 0.366 135 c C 1.579 175.632 174.090 -0.063 0.000 1.213 135 c CA -0.749 55.493 56.329 -0.146 0.000 2.011 135 c CB 1.201 43.722 42.510 0.018 0.000 2.306 135 c HN 0.441 nan 8.230 nan 0.000 0.527 136 D N 0.165 120.532 120.400 -0.056 0.000 2.126 136 D HA -0.097 4.543 4.640 0.000 0.000 0.190 136 D C -0.024 176.134 176.300 -0.236 0.000 1.001 136 D CA 2.139 56.065 54.000 -0.123 0.000 0.841 136 D CB -0.295 40.497 40.800 -0.015 0.000 0.949 136 D HN 0.755 nan 8.370 nan 0.000 0.446 137 Y N 0.351 120.686 120.300 0.058 0.000 2.341 137 Y HA 0.359 4.909 4.550 0.000 0.000 0.338 137 Y C 0.277 176.225 175.900 0.081 0.000 0.965 137 Y CA -0.778 57.361 58.100 0.064 0.000 1.108 137 Y CB 1.182 39.683 38.460 0.068 0.000 1.180 137 Y HN -0.237 nan 8.280 nan 0.000 0.458 138 N N 2.561 121.402 118.700 0.235 0.000 2.407 138 N HA 0.417 5.157 4.740 0.000 0.000 0.277 138 N C -1.657 174.002 175.510 0.250 0.000 0.995 138 N CA -0.494 52.731 53.050 0.293 0.000 0.903 138 N CB 3.008 41.651 38.487 0.259 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.850 122.929 119.914 0.275 0.000 2.407 139 V HA 0.397 4.517 4.120 0.000 0.000 0.291 139 V C -0.831 175.436 176.094 0.288 0.000 1.018 139 V CA -0.580 61.849 62.300 0.214 0.000 0.842 139 V CB 1.461 33.371 31.823 0.146 0.000 0.996 139 V HN 0.350 nan 8.190 nan 0.000 0.426 140 V N 8.332 128.384 119.914 0.230 0.000 2.394 140 V HA 0.566 4.686 4.120 0.000 0.000 0.282 140 V C -0.570 175.625 176.094 0.169 0.000 1.031 140 V CA -0.575 61.849 62.300 0.208 0.000 0.881 140 V CB 1.577 33.424 31.823 0.040 0.000 0.982 140 V HN 0.832 nan 8.190 nan 0.000 0.451 141 L N 8.057 129.427 121.223 0.246 0.000 2.265 141 L HA 0.552 4.892 4.340 0.000 0.000 0.288 141 L C 0.085 177.160 176.870 0.340 0.000 1.058 141 L CA 0.555 55.562 54.840 0.279 0.000 0.809 141 L CB 1.119 43.374 42.059 0.328 0.000 1.179 141 L HN 0.616 nan 8.230 nan 0.000 0.429 142 M N 4.387 124.146 119.600 0.265 0.000 2.134 142 M HA 0.344 4.824 4.480 0.000 0.000 0.310 142 M C -0.357 176.098 176.300 0.257 0.000 0.966 142 M CA -0.526 54.929 55.300 0.258 0.000 0.922 142 M CB 1.830 34.508 32.600 0.131 0.000 1.537 142 M HN 0.351 nan 8.290 nan 0.000 0.424 143 K N 3.953 124.540 120.400 0.311 0.000 2.240 143 K HA 0.258 4.578 4.320 0.000 0.000 0.271 143 K C -1.125 175.589 176.600 0.190 0.000 1.018 143 K CA -0.394 56.021 56.287 0.213 0.000 0.874 143 K CB 1.053 33.696 32.500 0.238 0.000 1.098 143 K HN 0.783 nan 8.250 nan 0.000 0.458 144 Y N 4.239 124.531 120.300 -0.013 0.000 2.881 144 Y HA -0.138 4.412 4.550 0.000 0.000 0.335 144 Y C -0.805 175.061 175.900 -0.057 0.000 1.263 144 Y CA 0.173 58.256 58.100 -0.028 0.000 1.572 144 Y CB 0.521 38.956 38.460 -0.043 0.000 1.237 144 Y HN 0.503 nan 8.280 nan 0.000 0.568 145 D N 5.809 126.582 120.400 0.622 0.000 2.421 145 D HA 0.268 4.908 4.640 0.000 0.000 0.254 145 D C 0.351 176.858 176.300 0.344 0.000 1.238 145 D CA -0.168 54.057 54.000 0.375 0.000 0.919 145 D CB 1.715 42.624 40.800 0.181 0.000 1.152 145 D HN 0.719 nan 8.370 nan 0.000 0.552 146 A N 1.369 124.531 122.820 0.570 0.000 2.066 146 A HA -0.075 4.245 4.320 0.000 0.000 0.218 146 A C 1.824 179.458 177.584 0.083 0.000 1.157 146 A CA 1.163 53.375 52.037 0.292 0.000 0.670 146 A CB -0.040 19.296 19.000 0.559 0.000 0.804 146 A HN 0.442 nan 8.150 nan 0.000 0.453 147 T N -0.039 114.572 114.554 0.095 0.000 3.043 147 T HA 0.134 4.484 4.350 0.000 0.000 0.263 147 T C 1.303 176.022 174.700 0.031 0.000 1.094 147 T CA 0.639 62.769 62.100 0.050 0.000 1.127 147 T CB -0.156 68.743 68.868 0.052 0.000 0.905 147 T HN 0.359 nan 8.240 nan 0.000 0.490 148 L N 1.144 122.390 121.223 0.038 0.000 2.611 148 L HA 0.212 4.552 4.340 0.000 0.000 0.229 148 L C 2.452 179.322 176.870 -0.000 0.000 1.137 148 L CA 0.086 54.943 54.840 0.029 0.000 0.901 148 L CB -0.443 41.650 42.059 0.057 0.000 1.098 148 L HN 0.280 nan 8.230 nan 0.000 0.456 149 Q N 0.993 120.768 119.800 -0.041 0.000 2.065 149 Q HA -0.310 4.030 4.340 0.000 0.000 0.213 149 Q C 2.173 178.148 176.000 -0.042 0.000 1.012 149 Q CA 2.300 58.054 55.803 -0.081 0.000 0.876 149 Q CB -0.156 28.510 28.738 -0.120 0.000 0.954 149 Q HN 0.464 nan 8.270 nan 0.000 0.413 150 L N 0.940 122.148 121.223 -0.025 0.000 2.201 150 L HA -0.150 4.190 4.340 0.000 0.000 0.212 150 L C 1.428 178.296 176.870 -0.003 0.000 1.105 150 L CA 1.757 56.590 54.840 -0.012 0.000 0.775 150 L CB -0.292 41.763 42.059 -0.005 0.000 0.913 150 L HN 0.233 nan 8.230 nan 0.000 0.440 151 D N -0.761 119.641 120.400 0.003 0.000 2.144 151 D HA -0.199 4.441 4.640 0.000 0.000 0.200 151 D C 2.217 178.525 176.300 0.013 0.000 0.978 151 D CA 1.603 55.609 54.000 0.011 0.000 0.833 151 D CB -0.136 40.679 40.800 0.025 0.000 0.961 151 D HN 0.403 nan 8.370 nan 0.000 0.470 152 M N 0.436 120.045 119.600 0.015 0.000 2.132 152 M HA -0.107 4.373 4.480 0.000 0.000 0.263 152 M C 2.297 178.606 176.300 0.015 0.000 1.065 152 M CA 1.003 56.314 55.300 0.020 0.000 1.122 152 M CB -0.170 32.435 32.600 0.008 0.000 1.365 152 M HN -0.111 nan 8.290 nan 0.000 0.411 153 S N 0.509 116.211 115.700 0.003 0.000 2.356 153 S HA -0.130 4.340 4.470 0.000 0.000 0.223 153 S C 1.716 176.326 174.600 0.018 0.000 1.032 153 S CA 1.266 59.471 58.200 0.008 0.000 1.005 153 S CB -0.417 62.783 63.200 0.000 0.000 0.867 153 S HN 0.499 nan 8.310 nan 0.000 0.449 154 E N 0.730 120.933 120.200 0.005 0.000 2.106 154 E HA -0.103 4.247 4.350 0.000 0.000 0.192 154 E C 2.079 178.663 176.600 -0.027 0.000 0.984 154 E CA 0.783 57.176 56.400 -0.012 0.000 0.806 154 E CB -0.263 29.420 29.700 -0.028 0.000 0.750 154 E HN 0.271 nan 8.360 nan 0.000 0.458 155 L N 0.985 122.197 121.223 -0.017 0.000 2.109 155 L HA -0.055 4.285 4.340 0.000 0.000 0.207 155 L C 2.233 179.109 176.870 0.010 0.000 1.086 155 L CA 1.596 56.418 54.840 -0.029 0.000 0.760 155 L CB -0.419 41.651 42.059 0.018 0.000 0.910 155 L HN 0.013 nan 8.230 nan 0.000 0.437 156 A N -0.772 122.073 122.820 0.042 0.000 1.877 156 A HA -0.271 4.049 4.320 0.000 0.000 0.216 156 A C 2.110 179.745 177.584 0.085 0.000 1.186 156 A CA 1.791 53.864 52.037 0.062 0.000 0.620 156 A CB -1.044 17.987 19.000 0.052 0.000 0.822 156 A HN 0.508 nan 8.150 nan 0.000 0.443 157 D N -0.303 120.157 120.400 0.100 0.000 2.190 157 D HA -0.144 4.497 4.640 0.000 0.000 0.200 157 D C 1.733 178.247 176.300 0.357 0.000 0.992 157 D CA 1.250 55.366 54.000 0.194 0.000 0.854 157 D CB -0.168 40.742 40.800 0.185 0.000 0.936 157 D HN 0.467 nan 8.370 nan 0.000 0.462 158 L N -0.509 120.819 121.223 0.176 0.000 2.102 158 L HA 0.022 4.362 4.340 0.000 0.000 0.202 158 L C 2.539 179.516 176.870 0.179 0.000 1.076 158 L CA 0.446 55.366 54.840 0.133 0.000 0.761 158 L CB -0.154 41.800 42.059 -0.175 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.309 120.299 120.570 0.063 0.000 2.193 159 I HA -0.272 3.898 4.170 0.000 0.000 0.240 159 I C 2.289 178.448 176.117 0.068 0.000 1.084 159 I CA 1.224 62.545 61.300 0.035 0.000 1.365 159 I CB -0.177 37.830 38.000 0.010 0.000 1.064 159 I HN 0.185 nan 8.210 nan 0.000 0.410 160 L N 0.290 121.559 121.223 0.077 0.000 2.353 160 L HA -0.145 4.195 4.340 0.000 0.000 0.220 160 L C 0.424 177.311 176.870 0.029 0.000 1.133 160 L CA 1.038 55.910 54.840 0.054 0.000 0.798 160 L CB -0.704 41.386 42.059 0.052 0.000 0.922 160 L HN 0.353 nan 8.230 nan 0.000 0.445 161 N N -1.136 117.597 118.700 0.056 0.000 2.402 161 N HA 0.250 4.990 4.740 0.000 0.000 0.294 161 N C -0.671 174.775 175.510 -0.106 0.000 1.203 161 N CA -0.733 52.264 53.050 -0.088 0.000 0.838 161 N CB 1.411 39.753 38.487 -0.242 0.000 1.306 161 N HN -0.155 nan 8.380 nan 0.000 0.510 162 E N 0.658 120.701 120.200 -0.262 0.000 2.146 162 E HA 0.287 4.637 4.350 0.000 0.000 0.282 162 E C -1.781 174.640 176.600 -0.299 0.000 0.989 162 E CA -0.292 56.001 56.400 -0.179 0.000 0.799 162 E CB 0.443 30.052 29.700 -0.151 0.000 1.088 162 E HN 0.324 nan 8.360 nan 0.000 0.397 163 W N 4.025 125.301 121.300 -0.040 0.000 2.761 163 W HA 0.542 5.202 4.660 0.000 0.000 0.340 163 W C -1.126 175.372 176.519 -0.035 0.000 1.072 163 W CA -0.985 56.339 57.345 -0.037 0.000 1.215 163 W CB 1.440 30.875 29.460 -0.040 0.000 1.420 163 W HN 0.361 nan 8.180 nan 0.000 0.519 164 L N 3.872 125.245 121.223 0.250 0.000 2.376 164 L HA 0.732 5.072 4.340 0.000 0.000 0.275 164 L C -1.051 175.910 176.870 0.151 0.000 0.987 164 L CA -0.339 54.578 54.840 0.128 0.000 0.828 164 L CB 0.758 42.849 42.059 0.052 0.000 1.249 164 L HN 0.532 nan 8.230 nan 0.000 0.409 165 c N 2.942 121.594 118.600 0.087 0.000 2.889 165 c HA 0.736 5.306 4.570 0.000 0.000 0.307 165 c C -0.520 173.573 174.090 0.005 0.000 1.251 165 c CA -1.007 55.350 56.329 0.047 0.000 1.593 165 c CB 2.096 44.613 42.510 0.012 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.190 119.878 118.700 -0.019 0.000 2.405 166 N HA 0.631 5.371 4.740 0.000 0.000 0.285 166 N C -3.090 172.377 175.510 -0.072 0.000 1.262 166 N CA -0.870 52.155 53.050 -0.042 0.000 0.773 166 N CB 2.075 40.535 38.487 -0.044 0.000 1.490 166 N HN 0.453 nan 8.380 nan 0.000 0.486 167 P HA 0.407 nan 4.420 nan 0.000 0.286 167 P C -0.985 176.240 177.300 -0.124 0.000 1.261 167 P CA -0.281 62.764 63.100 -0.091 0.000 0.821 167 P CB 1.283 32.946 31.700 -0.062 0.000 1.013 168 M N 1.582 121.088 119.600 -0.158 0.000 2.383 168 M HA 0.278 4.758 4.480 0.000 0.000 0.325 168 M C -0.045 176.241 176.300 -0.025 0.000 1.092 168 M CA -0.394 54.792 55.300 -0.190 0.000 0.961 168 M CB 1.914 34.205 32.600 -0.515 0.000 1.672 168 M HN 0.219 nan 8.290 nan 0.000 0.438 169 D N 3.589 124.044 120.400 0.093 0.000 2.485 169 D HA 0.301 4.941 4.640 0.000 0.000 0.229 169 D C 0.809 177.234 176.300 0.208 0.000 1.101 169 D CA -0.132 53.950 54.000 0.137 0.000 0.906 169 D CB 0.609 41.508 40.800 0.164 0.000 1.019 169 D HN 0.623 nan 8.370 nan 0.000 0.516 170 I N 1.416 122.089 120.570 0.171 0.000 2.315 170 I HA -0.297 3.873 4.170 0.000 0.000 0.251 170 I C 2.063 178.206 176.117 0.045 0.000 1.125 170 I CA 0.934 62.306 61.300 0.121 0.000 1.392 170 I CB -0.080 37.962 38.000 0.071 0.000 1.065 170 I HN 0.307 nan 8.210 nan 0.000 0.424 171 T N 1.222 115.802 114.554 0.044 0.000 2.614 171 T HA -0.081 4.269 4.350 0.000 0.000 0.263 171 T C 1.703 176.386 174.700 -0.028 0.000 1.055 171 T CA 1.102 63.206 62.100 0.007 0.000 1.162 171 T CB -0.102 68.772 68.868 0.010 0.000 0.863 171 T HN 0.109 nan 8.240 nan 0.000 0.414 172 L N -0.911 120.300 121.223 -0.021 0.000 2.509 172 L HA 0.319 4.659 4.340 0.000 0.000 0.222 172 L C -0.425 176.126 176.870 -0.532 0.000 1.123 172 L CA 0.814 55.499 54.840 -0.259 0.000 0.856 172 L CB -0.994 40.934 42.059 -0.218 0.000 0.985 172 L HN 0.344 nan 8.230 nan 0.000 0.456 173 Y N -0.896 119.430 120.300 0.043 0.000 2.399 173 Y HA 0.334 4.884 4.550 0.000 0.000 0.327 173 Y C -0.280 175.591 175.900 -0.048 0.000 1.111 173 Y CA -1.721 56.386 58.100 0.012 0.000 1.047 173 Y CB 1.067 39.529 38.460 0.002 0.000 1.259 173 Y HN 0.049 nan 8.280 nan 0.000 0.434 174 Y N 2.330 122.628 120.300 -0.003 0.000 2.313 174 Y HA 0.690 5.240 4.550 0.000 0.000 0.332 174 Y C -0.808 175.014 175.900 -0.129 0.000 1.071 174 Y CA -1.532 56.447 58.100 -0.201 0.000 1.169 174 Y CB 0.269 38.666 38.460 -0.104 0.000 1.192 174 Y HN 0.520 nan 8.280 nan 0.000 0.487 175 Y N 1.058 121.397 120.300 0.065 0.000 2.645 175 Y HA 0.741 5.291 4.550 0.000 0.000 0.341 175 Y C -0.465 175.542 175.900 0.179 0.000 1.234 175 Y CA -1.563 56.559 58.100 0.036 0.000 1.352 175 Y CB 0.533 38.990 38.460 -0.004 0.000 1.556 175 Y HN 0.643 nan 8.280 nan 0.000 0.607 176 Q N -0.839 119.221 119.800 0.433 0.000 2.438 176 Q HA 0.402 4.742 4.340 0.000 0.000 0.272 176 Q C -2.085 174.029 176.000 0.189 0.000 0.994 176 Q CA -1.007 54.918 55.803 0.204 0.000 0.887 176 Q CB 1.843 30.610 28.738 0.048 0.000 1.432 176 Q HN 0.710 nan 8.270 nan 0.000 0.392 177 Q N 0.974 120.766 119.800 -0.013 0.000 2.230 177 Q HA 0.378 4.718 4.340 0.000 0.000 0.248 177 Q C -0.074 175.899 176.000 -0.046 0.000 0.915 177 Q CA 0.002 55.761 55.803 -0.072 0.000 0.900 177 Q CB 1.656 30.212 28.738 -0.304 0.000 1.229 177 Q HN 0.828 nan 8.270 nan 0.000 0.439 178 T N -0.290 114.251 114.554 -0.022 0.000 3.004 178 T HA 0.006 4.356 4.350 0.000 0.000 0.243 178 T C 0.068 174.751 174.700 -0.028 0.000 1.020 178 T CA 0.655 62.744 62.100 -0.017 0.000 1.145 178 T CB 0.189 69.055 68.868 -0.003 0.000 0.876 178 T HN 0.699 nan 8.240 nan 0.000 0.449 179 D N 0.534 120.914 120.400 -0.032 0.000 2.714 179 D HA 0.142 4.782 4.640 0.000 0.000 0.278 179 D C 0.447 176.722 176.300 -0.042 0.000 1.102 179 D CA -0.575 53.405 54.000 -0.034 0.000 1.108 179 D CB 1.140 41.923 40.800 -0.029 0.000 1.444 179 D HN 0.266 nan 8.370 nan 0.000 0.568 180 E N -0.602 119.575 120.200 -0.039 0.000 2.510 180 E HA -0.046 4.304 4.350 0.000 0.000 0.202 180 E C 0.617 177.194 176.600 -0.039 0.000 1.072 180 E CA 0.667 57.043 56.400 -0.039 0.000 0.883 180 E CB -0.160 29.518 29.700 -0.036 0.000 0.818 180 E HN 0.433 nan 8.360 nan 0.000 0.548 181 A N 0.702 123.498 122.820 -0.040 0.000 2.469 181 A HA 0.155 4.475 4.320 0.000 0.000 0.245 181 A C 0.310 177.896 177.584 0.004 0.000 1.221 181 A CA -0.461 51.550 52.037 -0.044 0.000 0.946 181 A CB 0.264 19.218 19.000 -0.076 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.563 120.265 118.700 0.003 0.000 2.457 182 N HA 0.318 5.058 4.740 0.000 0.000 0.250 182 N C -0.986 174.516 175.510 -0.014 0.000 0.982 182 N CA 0.088 53.155 53.050 0.028 0.000 0.941 182 N CB 0.497 38.986 38.487 0.003 0.000 1.120 182 N HN 0.058 nan 8.380 nan 0.000 0.505 183 K N 1.947 122.399 120.400 0.087 0.000 2.395 183 K HA 0.418 4.738 4.320 0.000 0.000 0.247 183 K C -0.834 175.831 176.600 0.109 0.000 0.973 183 K CA -0.512 55.780 56.287 0.008 0.000 0.828 183 K CB 1.585 34.174 32.500 0.149 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.824 124.120 121.300 -0.008 0.000 2.288 184 W HA 0.428 5.088 4.660 0.000 0.000 0.325 184 W C -0.013 176.440 176.519 -0.110 0.000 1.019 184 W CA -0.958 56.350 57.345 -0.062 0.000 1.403 184 W CB -0.314 29.136 29.460 -0.017 0.000 1.226 184 W HN 0.282 nan 8.180 nan 0.000 0.391 185 I N 4.357 124.933 120.570 0.011 0.000 2.297 185 I HA 0.146 4.316 4.170 0.000 0.000 0.291 185 I C 0.427 176.483 176.117 -0.102 0.000 1.033 185 I CA -0.093 61.122 61.300 -0.142 0.000 1.253 185 I CB 0.434 38.196 38.000 -0.397 0.000 1.396 185 I HN 0.130 nan 8.210 nan 0.000 0.476 186 S N 7.841 123.506 115.700 -0.059 0.000 2.532 186 S HA 0.907 5.377 4.470 0.000 0.000 0.301 186 S C -0.457 174.103 174.600 -0.065 0.000 1.083 186 S CA -0.869 57.300 58.200 -0.051 0.000 1.025 186 S CB 2.400 65.597 63.200 -0.005 0.000 1.056 186 S HN 0.712 nan 8.310 nan 0.000 0.494 187 M N 0.683 120.243 119.600 -0.066 0.000 2.471 187 M HA 0.786 5.266 4.480 0.000 0.000 0.284 187 M C -0.699 175.572 176.300 -0.050 0.000 1.203 187 M CA -0.317 54.944 55.300 -0.065 0.000 0.915 187 M CB 1.494 34.036 32.600 -0.097 0.000 1.734 187 M HN 1.131 nan 8.290 nan 0.000 0.485 188 G N 1.139 109.916 108.800 -0.037 0.000 2.367 188 G HA2 0.260 4.220 3.960 0.000 0.000 0.272 188 G HA3 0.260 4.220 3.960 0.000 0.000 0.272 188 G C -0.381 174.511 174.900 -0.013 0.000 1.271 188 G CA 0.027 45.112 45.100 -0.026 0.000 0.893 188 G HN 0.749 nan 8.290 nan 0.000 0.485 189 S N -0.636 115.059 115.700 -0.008 0.000 2.365 189 S HA 0.104 4.574 4.470 0.000 0.000 0.221 189 S C 1.301 175.902 174.600 0.002 0.000 1.037 189 S CA 2.004 60.204 58.200 -0.000 0.000 1.060 189 S CB -0.319 62.881 63.200 0.000 0.000 0.974 189 S HN 1.420 nan 8.310 nan 0.000 0.427 190 S N -0.529 115.171 115.700 0.000 0.000 2.721 190 S HA 0.377 4.847 4.470 0.000 0.000 0.264 190 S C -1.045 173.556 174.600 0.002 0.000 1.161 190 S CA -0.667 57.535 58.200 0.003 0.000 1.113 190 S CB 0.852 64.054 63.200 0.004 0.000 1.079 190 S HN 0.422 nan 8.310 nan 0.000 0.479 191 c N 5.067 123.669 118.600 0.004 0.000 2.256 191 c HA 0.685 5.255 4.570 0.000 0.000 0.333 191 c C 0.280 174.380 174.090 0.017 0.000 1.183 191 c CA 0.018 56.351 56.329 0.007 0.000 1.692 191 c CB -0.975 41.537 42.510 0.004 0.000 2.274 191 c HN 0.865 nan 8.230 nan 0.000 0.509 192 T N 7.018 121.583 114.554 0.017 0.000 2.864 192 T HA 0.453 4.803 4.350 0.000 0.000 0.310 192 T C -0.369 174.353 174.700 0.036 0.000 1.040 192 T CA -0.059 62.056 62.100 0.024 0.000 0.977 192 T CB 0.327 69.203 68.868 0.013 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.448 124.055 120.570 0.061 0.000 2.339 193 I HA 0.404 4.574 4.170 0.000 0.000 0.290 193 I C 0.196 176.384 176.117 0.118 0.000 0.994 193 I CA -0.792 60.565 61.300 0.094 0.000 1.191 193 I CB 1.273 39.353 38.000 0.134 0.000 1.343 193 I HN 0.275 nan 8.210 nan 0.000 0.458 194 K N 5.392 125.873 120.400 0.134 0.000 2.221 194 K HA 0.763 5.083 4.320 0.000 0.000 0.258 194 K C -1.082 175.711 176.600 0.323 0.000 0.944 194 K CA -0.765 55.642 56.287 0.199 0.000 0.823 194 K CB 3.028 35.629 32.500 0.168 0.000 1.113 194 K HN 0.268 nan 8.250 nan 0.000 0.431 195 V N 1.322 121.397 119.914 0.268 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.104 174.876 176.094 -0.190 0.000 1.084 195 V CA -0.811 61.581 62.300 0.154 0.000 0.963 195 V CB 1.991 33.893 31.823 0.131 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.548 124.901 118.600 -0.412 0.000 2.660 196 c HA 0.551 5.121 4.570 0.000 0.000 0.336 196 c C -2.760 171.087 174.090 -0.405 0.000 1.058 196 c CA -1.866 54.051 56.329 -0.687 0.000 1.368 196 c CB 1.122 42.752 42.510 -1.468 0.000 1.884 196 c HN 0.735 nan 8.230 nan 0.000 0.454 197 P HA 0.188 nan 4.420 nan 0.000 0.267 197 P C -0.961 176.297 177.300 -0.070 0.000 1.205 197 P CA 0.532 63.512 63.100 -0.200 0.000 0.765 197 P CB 0.720 32.279 31.700 -0.236 0.000 0.828 198 L N 3.524 124.784 121.223 0.062 0.000 2.317 198 L HA 0.391 4.731 4.340 0.000 0.000 0.281 198 L C 1.341 178.222 176.870 0.019 0.000 1.024 198 L CA -0.947 53.867 54.840 -0.043 0.000 0.810 198 L CB 1.121 43.078 42.059 -0.169 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.111 118.578 118.700 -0.018 0.000 2.364 199 N HA 0.041 4.781 4.740 0.000 0.000 0.264 199 N C 0.571 176.095 175.510 0.023 0.000 1.263 199 N CA -0.167 52.888 53.050 0.008 0.000 0.959 199 N CB 0.661 39.142 38.487 -0.010 0.000 1.204 199 N HN 0.644 nan 8.380 nan 0.000 0.550 200 T N -2.578 111.997 114.554 0.034 0.000 3.541 200 T HA -0.004 4.346 4.350 0.000 0.000 0.255 200 T C 0.543 175.266 174.700 0.039 0.000 1.158 200 T CA 0.533 62.662 62.100 0.048 0.000 1.000 200 T CB -0.274 68.618 68.868 0.041 0.000 1.008 200 T HN 0.461 nan 8.240 nan 0.000 0.568 201 Q N -0.170 119.638 119.800 0.014 0.000 2.157 201 Q HA 0.168 4.508 4.340 0.000 0.000 0.235 201 Q C 0.451 176.435 176.000 -0.027 0.000 0.803 201 Q CA 0.277 56.081 55.803 0.001 0.000 0.967 201 Q CB 0.754 29.485 28.738 -0.011 0.000 1.150 201 Q HN 0.675 nan 8.270 nan 0.000 0.482 202 T N 0.488 114.997 114.554 -0.074 0.000 4.897 202 T HA -0.135 4.215 4.350 0.000 0.000 0.293 202 T C -0.366 174.209 174.700 -0.208 0.000 1.495 202 T CA 0.235 62.199 62.100 -0.227 0.000 2.723 202 T CB -1.302 67.475 68.868 -0.152 0.000 1.638 202 T HN 0.011 nan 8.240 nan 0.000 1.013 203 L N 1.120 122.259 121.223 -0.140 0.000 2.331 203 L HA 0.778 5.118 4.340 0.000 0.000 0.275 203 L C 1.241 178.033 176.870 -0.130 0.000 1.022 203 L CA -0.071 54.699 54.840 -0.115 0.000 0.812 203 L CB 0.865 42.882 42.059 -0.070 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.701 110.422 108.800 -0.132 0.000 2.636 204 G HA2 0.367 4.327 3.960 0.000 0.000 0.246 204 G HA3 0.367 4.327 3.960 0.000 0.000 0.246 204 G C -0.567 174.263 174.900 -0.116 0.000 1.216 204 G CA -0.155 44.851 45.100 -0.156 0.000 0.854 204 G HN 0.635 nan 8.290 nan 0.000 0.572 205 I N 0.801 121.295 120.570 -0.128 0.000 2.563 205 I HA 0.478 4.648 4.170 0.000 0.000 0.276 205 I C 0.823 176.878 176.117 -0.104 0.000 1.074 205 I CA 0.445 61.690 61.300 -0.091 0.000 1.124 205 I CB 0.456 38.417 38.000 -0.066 0.000 1.225 205 I HN 0.993 nan 8.210 nan 0.000 0.482 206 G N 4.788 113.536 108.800 -0.086 0.000 2.141 206 G HA2 -0.230 3.730 3.960 0.000 0.000 0.231 206 G HA3 -0.230 3.730 3.960 0.000 0.000 0.231 206 G C -0.095 174.747 174.900 -0.097 0.000 0.984 206 G CA -0.039 45.014 45.100 -0.078 0.000 0.660 206 G HN 1.012 nan 8.290 nan 0.000 0.525 207 c N -1.789 116.738 118.600 -0.121 0.000 3.312 207 c HA 0.779 5.349 4.570 0.000 0.000 0.332 207 c C -0.473 173.552 174.090 -0.109 0.000 1.340 207 c CA -1.692 54.554 56.329 -0.138 0.000 1.265 207 c CB 1.191 43.511 42.510 -0.317 0.000 1.563 207 c HN 0.528 nan 8.230 nan 0.000 0.471 208 L N 2.275 123.478 121.223 -0.034 0.000 2.276 208 L HA 0.425 4.765 4.340 0.000 0.000 0.286 208 L C 1.671 178.584 176.870 0.072 0.000 1.024 208 L CA 0.032 54.874 54.840 0.004 0.000 0.826 208 L CB 1.825 43.904 42.059 0.032 0.000 1.211 208 L HN 1.018 nan 8.230 nan 0.000 0.422 209 T N -2.750 111.805 114.554 0.002 0.000 3.093 209 T HA -0.156 4.194 4.350 0.000 0.000 0.270 209 T C 1.295 176.084 174.700 0.147 0.000 1.170 209 T CA 1.582 63.723 62.100 0.068 0.000 1.072 209 T CB -0.406 68.433 68.868 -0.049 0.000 0.863 209 T HN 0.645 nan 8.240 nan 0.000 0.562 210 T N 0.523 115.143 114.554 0.111 0.000 3.033 210 T HA 0.112 4.462 4.350 0.000 0.000 0.248 210 T C 0.357 175.089 174.700 0.053 0.000 1.040 210 T CA 0.242 62.379 62.100 0.062 0.000 1.133 210 T CB 0.065 68.948 68.868 0.026 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.902 122.360 120.400 0.096 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.053 177.395 176.300 0.071 0.000 1.088 211 D CA -0.252 53.773 54.000 0.042 0.000 0.854 211 D CB 1.463 42.284 40.800 0.036 0.000 1.076 211 D HN 0.150 nan 8.370 nan 0.000 0.533 212 T N 0.638 115.065 114.554 -0.212 0.000 3.139 212 T HA -0.019 4.331 4.350 0.000 0.000 0.267 212 T C 1.493 176.123 174.700 -0.115 0.000 1.164 212 T CA 0.633 62.386 62.100 -0.577 0.000 1.075 212 T CB -0.007 68.399 68.868 -0.769 0.000 0.904 212 T HN 0.289 nan 8.240 nan 0.000 0.540 213 A N 1.726 124.548 122.820 0.002 0.000 2.208 213 A HA 0.160 4.480 4.320 0.000 0.000 0.209 213 A C 2.381 180.025 177.584 0.099 0.000 1.161 213 A CA 0.987 53.044 52.037 0.033 0.000 0.782 213 A CB -0.634 18.373 19.000 0.012 0.000 0.816 213 A HN 0.675 nan 8.150 nan 0.000 0.477 214 T N -4.058 110.612 114.554 0.194 0.000 3.054 214 T HA 0.363 4.713 4.350 0.000 0.000 0.255 214 T C 0.308 175.131 174.700 0.204 0.000 1.035 214 T CA -0.460 61.738 62.100 0.163 0.000 0.941 214 T CB -0.416 68.520 68.868 0.114 0.000 1.026 214 T HN 0.010 nan 8.240 nan 0.000 0.533 215 F N 2.951 122.886 119.950 -0.025 0.000 2.472 215 F HA 0.432 4.959 4.527 0.000 0.000 0.312 215 F C 0.857 176.644 175.800 -0.022 0.000 1.256 215 F CA -0.985 56.999 58.000 -0.027 0.000 1.275 215 F CB 0.384 39.371 39.000 -0.022 0.000 1.228 215 F HN 0.063 nan 8.300 nan 0.000 0.567 216 E N 0.721 120.986 120.200 0.109 0.000 2.129 216 E HA 0.154 4.504 4.350 0.000 0.000 0.268 216 E C -0.883 175.773 176.600 0.094 0.000 0.900 216 E CA -0.563 55.871 56.400 0.056 0.000 0.755 216 E CB 1.237 30.926 29.700 -0.018 0.000 1.117 216 E HN 0.498 nan 8.360 nan 0.000 0.410 217 E N 1.926 122.176 120.200 0.083 0.000 2.290 217 E HA 0.139 4.489 4.350 0.000 0.000 0.277 217 E C 0.531 177.171 176.600 0.066 0.000 1.035 217 E CA -0.189 56.258 56.400 0.079 0.000 0.873 217 E CB 0.663 30.398 29.700 0.059 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.347 121.309 119.914 0.081 0.000 3.253 218 V HA 0.686 4.806 4.120 0.000 0.000 0.320 218 V C -0.110 176.026 176.094 0.070 0.000 1.442 218 V CA 0.209 62.554 62.300 0.075 0.000 1.097 218 V CB 0.250 32.132 31.823 0.098 0.000 1.008 218 V HN 0.526 nan 8.190 nan 0.000 0.463 219 A N -0.296 122.562 122.820 0.063 0.000 2.521 219 A HA 0.638 4.958 4.320 0.000 0.000 0.298 219 A C -0.376 177.233 177.584 0.041 0.000 1.044 219 A CA -0.014 52.054 52.037 0.051 0.000 0.911 219 A CB 0.797 19.834 19.000 0.061 0.000 1.376 219 A HN 0.228 nan 8.150 nan 0.000 0.392 220 T N 2.291 116.864 114.554 0.031 0.000 3.053 220 T HA 0.589 4.939 4.350 0.000 0.000 0.363 220 T C 0.539 175.251 174.700 0.020 0.000 1.239 220 T CA 0.737 62.852 62.100 0.025 0.000 1.071 220 T CB 0.641 69.522 68.868 0.022 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.594 125.424 122.820 0.018 0.000 2.648 221 A HA -0.119 4.201 4.320 0.000 0.000 0.297 221 A C 0.382 177.975 177.584 0.014 0.000 1.467 221 A CA 0.342 52.387 52.037 0.014 0.000 0.731 221 A CB -1.356 17.652 19.000 0.013 0.000 1.085 221 A HN 0.603 nan 8.150 nan 0.000 0.437 222 E N -0.302 119.907 120.200 0.014 0.000 2.254 222 E HA 0.426 4.776 4.350 0.000 0.000 0.261 222 E C 0.846 177.449 176.600 0.004 0.000 1.051 222 E CA -0.675 55.731 56.400 0.011 0.000 0.902 222 E CB 0.703 30.409 29.700 0.010 0.000 1.168 222 E HN 0.470 nan 8.360 nan 0.000 0.423 223 K N -0.201 120.200 120.400 0.001 0.000 2.352 223 K HA 0.165 4.485 4.320 0.000 0.000 0.194 223 K C -0.078 176.505 176.600 -0.029 0.000 1.038 223 K CA 0.077 56.360 56.287 -0.006 0.000 1.023 223 K CB 0.454 32.959 32.500 0.008 0.000 0.840 223 K HN 0.145 nan 8.250 nan 0.000 0.519 224 L N 0.218 121.422 121.223 -0.033 0.000 2.588 224 L HA 0.349 4.689 4.340 0.000 0.000 0.263 224 L C -1.999 174.844 176.870 -0.045 0.000 0.935 224 L CA -0.589 54.215 54.840 -0.060 0.000 0.891 224 L CB 2.267 44.278 42.059 -0.081 0.000 1.318 224 L HN -0.327 nan 8.230 nan 0.000 0.409 225 V N 6.310 126.193 119.914 -0.051 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.492 175.581 176.094 -0.035 0.000 1.071 225 V CA -0.331 61.954 62.300 -0.024 0.000 0.894 225 V CB 2.092 33.923 31.823 0.013 0.000 1.008 225 V HN 0.614 nan 8.190 nan 0.000 0.425 226 I N 4.295 124.845 120.570 -0.033 0.000 2.347 226 I HA 0.319 4.489 4.170 0.000 0.000 0.283 226 I C 0.308 176.437 176.117 0.019 0.000 1.058 226 I CA -0.089 61.188 61.300 -0.038 0.000 1.202 226 I CB 1.498 39.460 38.000 -0.063 0.000 1.386 226 I HN 0.574 nan 8.210 nan 0.000 0.475 227 T N 3.475 118.073 114.554 0.073 0.000 2.889 227 T HA 0.203 4.553 4.350 0.000 0.000 0.291 227 T C -0.318 174.352 174.700 -0.050 0.000 0.995 227 T CA -0.514 61.638 62.100 0.086 0.000 1.092 227 T CB 1.586 70.610 68.868 0.261 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.012 122.363 120.400 -0.082 0.000 2.757 228 D HA 0.463 5.103 4.640 0.000 0.000 0.249 228 D C -0.957 175.249 176.300 -0.158 0.000 1.168 228 D CA -0.450 53.448 54.000 -0.169 0.000 0.870 228 D CB 1.914 42.664 40.800 -0.083 0.000 1.411 228 D HN 0.314 nan 8.370 nan 0.000 0.525 229 V N 1.632 121.390 119.914 -0.260 0.000 3.046 229 V HA 0.374 4.494 4.120 0.000 0.000 0.316 229 V C 0.513 176.572 176.094 -0.059 0.000 1.104 229 V CA -1.112 61.139 62.300 -0.082 0.000 1.006 229 V CB 1.773 33.637 31.823 0.068 0.000 1.058 229 V HN 0.400 nan 8.190 nan 0.000 0.440 230 V N 2.341 122.285 119.914 0.050 0.000 2.506 230 V HA -0.036 4.084 4.120 0.000 0.000 0.296 230 V C 0.520 176.601 176.094 -0.022 0.000 1.004 230 V CA 0.404 62.717 62.300 0.022 0.000 1.150 230 V CB -0.643 31.217 31.823 0.062 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.634 125.003 120.400 -0.052 0.000 2.525 231 D HA 0.193 4.833 4.640 0.000 0.000 0.235 231 D C 1.161 177.438 176.300 -0.038 0.000 1.137 231 D CA 1.620 55.581 54.000 -0.065 0.000 0.868 231 D CB 1.015 41.784 40.800 -0.052 0.000 1.180 231 D HN 1.030 nan 8.370 nan 0.000 0.465 232 G N 1.092 109.866 108.800 -0.043 0.000 2.212 232 G HA2 -0.164 3.796 3.960 0.000 0.000 0.255 232 G HA3 -0.164 3.796 3.960 0.000 0.000 0.255 232 G C -0.202 174.698 174.900 -0.001 0.000 1.062 232 G CA 0.001 45.092 45.100 -0.015 0.000 0.815 232 G HN 0.461 nan 8.290 nan 0.000 0.497 233 V N 0.289 120.181 119.914 -0.037 0.000 2.733 233 V HA 0.448 4.568 4.120 0.000 0.000 0.306 233 V C -0.126 175.921 176.094 -0.079 0.000 1.084 233 V CA -1.601 60.707 62.300 0.013 0.000 0.905 233 V CB 1.924 33.830 31.823 0.138 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.352 121.140 118.700 0.145 0.000 2.530 234 N HA 0.440 5.180 4.740 0.000 0.000 0.277 234 N C -0.715 175.077 175.510 0.470 0.000 1.168 234 N CA -0.088 53.142 53.050 0.300 0.000 0.979 234 N CB 0.783 39.690 38.487 0.698 0.000 1.141 234 N HN 0.770 nan 8.380 nan 0.000 0.459 235 H N -0.121 119.165 119.070 0.361 0.000 2.759 235 H HA 0.203 4.759 4.556 0.000 0.000 0.354 235 H C -0.453 174.909 175.328 0.058 0.000 1.074 235 H CA -0.812 55.346 56.048 0.183 0.000 1.226 235 H CB 2.460 32.399 29.762 0.295 0.000 1.648 235 H HN 0.220 nan 8.280 nan 0.000 0.529 236 K N 3.134 123.575 120.400 0.068 0.000 2.297 236 K HA 0.185 4.505 4.320 0.000 0.000 0.286 236 K C -0.965 175.698 176.600 0.106 0.000 1.053 236 K CA -0.576 55.738 56.287 0.045 0.000 0.940 236 K CB 0.772 33.314 32.500 0.071 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.425 124.624 121.223 -0.039 0.000 2.334 237 L HA 0.318 4.658 4.340 0.000 0.000 0.275 237 L C -0.977 175.941 176.870 0.081 0.000 1.036 237 L CA 0.034 54.884 54.840 0.017 0.000 0.807 237 L CB 1.648 43.587 42.059 -0.199 0.000 1.231 237 L HN 0.629 nan 8.230 nan 0.000 0.438 238 D N 3.147 123.610 120.400 0.104 0.000 2.378 238 D HA 0.414 5.054 4.640 0.000 0.000 0.265 238 D C -1.199 175.099 176.300 -0.004 0.000 1.229 238 D CA -0.231 53.754 54.000 -0.025 0.000 0.914 238 D CB 0.841 41.503 40.800 -0.231 0.000 1.140 238 D HN 0.247 nan 8.370 nan 0.000 0.516 239 V N 1.476 121.393 119.914 0.005 0.000 3.109 239 V HA 0.471 4.591 4.120 0.000 0.000 0.317 239 V C 1.217 177.304 176.094 -0.012 0.000 1.074 239 V CA -0.710 61.597 62.300 0.011 0.000 1.033 239 V CB 1.716 33.551 31.823 0.020 0.000 1.111 239 V HN 0.652 nan 8.190 nan 0.000 0.458 240 T N -2.449 112.099 114.554 -0.009 0.000 3.540 240 T HA 0.063 4.413 4.350 0.000 0.000 0.269 240 T C 1.269 175.961 174.700 -0.013 0.000 1.481 240 T CA 0.166 62.256 62.100 -0.016 0.000 1.224 240 T CB -0.580 68.280 68.868 -0.013 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.534 114.012 114.554 -0.014 0.000 2.882 241 T HA -0.244 4.106 4.350 0.000 0.000 0.268 241 T C 2.137 176.829 174.700 -0.013 0.000 1.104 241 T CA 1.165 63.257 62.100 -0.013 0.000 1.118 241 T CB -0.635 68.227 68.868 -0.011 0.000 0.831 241 T HN 0.656 nan 8.240 nan 0.000 0.529 242 A N 2.012 124.824 122.820 -0.014 0.000 1.858 242 A HA -0.049 4.271 4.320 0.000 0.000 0.216 242 A C 2.703 180.280 177.584 -0.011 0.000 1.190 242 A CA 2.348 54.378 52.037 -0.012 0.000 0.617 242 A CB -1.234 17.759 19.000 -0.013 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.196 109.352 114.554 -0.010 0.000 3.040 243 T HA 0.293 4.643 4.350 0.000 0.000 0.250 243 T C 0.316 175.009 174.700 -0.011 0.000 1.058 243 T CA 0.270 62.365 62.100 -0.009 0.000 0.988 243 T CB -0.620 68.245 68.868 -0.006 0.000 0.993 243 T HN 0.322 nan 8.240 nan 0.000 0.519 244 c N 0.894 119.487 118.600 -0.013 0.000 2.667 244 c HA 0.814 5.384 4.570 0.000 0.000 0.323 244 c C -0.079 173.998 174.090 -0.022 0.000 1.214 244 c CA -0.489 55.830 56.329 -0.016 0.000 1.721 244 c CB 1.899 44.403 42.510 -0.010 0.000 2.275 244 c HN 0.454 nan 8.230 nan 0.000 0.491 245 T N 2.274 116.809 114.554 -0.031 0.000 2.879 245 T HA 0.529 4.879 4.350 0.000 0.000 0.290 245 T C -1.036 173.633 174.700 -0.053 0.000 0.993 245 T CA -0.071 62.005 62.100 -0.041 0.000 0.975 245 T CB 0.901 69.741 68.868 -0.046 0.000 0.981 245 T HN 0.582 nan 8.240 nan 0.000 0.439 246 I N 4.910 125.441 120.570 -0.064 0.000 2.433 246 I HA 0.668 4.838 4.170 0.000 0.000 0.292 246 I C -0.643 175.386 176.117 -0.147 0.000 1.001 246 I CA -0.932 60.313 61.300 -0.091 0.000 1.119 246 I CB 0.825 38.777 38.000 -0.080 0.000 1.289 246 I HN 0.632 nan 8.210 nan 0.000 0.438 247 R N 4.928 125.344 120.500 -0.141 0.000 2.750 247 R HA 0.381 4.721 4.340 0.000 0.000 0.281 247 R C -1.148 175.079 176.300 -0.121 0.000 0.972 247 R CA -0.887 55.123 56.100 -0.149 0.000 0.912 247 R CB 1.344 31.582 30.300 -0.103 0.000 1.187 247 R HN 0.603 nan 8.270 nan 0.000 0.464 248 N N 2.273 120.894 118.700 -0.132 0.000 2.439 248 N HA 0.170 4.910 4.740 0.000 0.000 0.243 248 N C -1.014 174.541 175.510 0.076 0.000 1.088 248 N CA -0.478 52.574 53.050 0.003 0.000 0.940 248 N CB 0.602 39.042 38.487 -0.077 0.000 1.180 248 N HN 0.494 nan 8.380 nan 0.000 0.505 249 c N 3.084 121.772 118.600 0.148 0.000 2.376 249 c HA 0.468 5.038 4.570 0.000 0.000 0.335 249 c C 0.077 174.344 174.090 0.294 0.000 1.229 249 c CA -1.063 55.399 56.329 0.222 0.000 1.867 249 c CB 1.042 43.706 42.510 0.257 0.000 2.319 249 c HN 0.529 nan 8.230 nan 0.000 0.515 250 K N 2.181 122.720 120.400 0.231 0.000 2.235 250 K HA 0.368 4.688 4.320 0.000 0.000 0.266 250 K C -0.169 176.444 176.600 0.022 0.000 0.980 250 K CA -0.367 55.990 56.287 0.117 0.000 0.849 250 K CB 2.171 34.697 32.500 0.044 0.000 1.098 250 K HN 0.745 nan 8.250 nan 0.000 0.445 251 K N 3.069 123.355 120.400 -0.191 0.000 2.627 251 K HA 0.489 4.809 4.320 0.000 0.000 0.269 251 K C 0.547 176.899 176.600 -0.415 0.000 1.029 251 K CA -0.248 55.658 56.287 -0.634 0.000 1.026 251 K CB 0.564 32.540 32.500 -0.874 0.000 1.350 251 K HN 0.650 nan 8.250 nan 0.000 0.506 252 L N -4.812 116.128 121.223 -0.471 0.000 1.972 252 L HA 0.257 4.597 4.340 0.000 0.000 0.292 252 L C 0.279 177.003 176.870 -0.245 0.000 0.581 252 L CA -0.714 53.959 54.840 -0.279 0.000 1.200 252 L CB -0.774 41.158 42.059 -0.212 0.000 1.666 252 L HN 0.674 nan 8.230 nan 0.000 0.335 253 G N 1.776 110.462 108.800 -0.191 0.000 2.368 253 G HA2 0.463 4.423 3.960 0.000 0.000 0.233 253 G HA3 0.463 4.423 3.960 0.000 0.000 0.233 253 G C -2.696 172.100 174.900 -0.173 0.000 1.267 253 G CA 0.197 45.210 45.100 -0.145 0.000 0.873 253 G HN 0.467 nan 8.290 nan 0.000 0.539 254 P HA 0.425 nan 4.420 nan 0.000 0.289 254 P C -0.536 176.725 177.300 -0.066 0.000 1.300 254 P CA -0.994 62.047 63.100 -0.099 0.000 0.828 254 P CB 1.295 32.952 31.700 -0.071 0.000 1.235 255 R N 1.191 121.666 120.500 -0.040 0.000 2.343 255 R HA 0.219 4.559 4.340 0.000 0.000 0.320 255 R C -0.032 176.261 176.300 -0.013 0.000 0.956 255 R CA -0.363 55.722 56.100 -0.026 0.000 0.836 255 R CB 0.998 31.293 30.300 -0.009 0.000 1.151 255 R HN 0.427 nan 8.270 nan 0.000 0.450 256 E N 2.526 122.711 120.200 -0.024 0.000 2.303 256 E HA 0.087 4.437 4.350 0.000 0.000 0.211 256 E C 0.019 176.604 176.600 -0.024 0.000 1.223 256 E CA 0.044 56.435 56.400 -0.015 0.000 1.344 256 E CB 0.142 29.826 29.700 -0.027 0.000 1.299 256 E HN 0.466 nan 8.360 nan 0.000 0.441 257 N N -0.905 117.793 118.700 -0.004 0.000 2.936 257 N HA 0.050 4.790 4.740 0.000 0.000 0.165 257 N C 0.468 176.028 175.510 0.083 0.000 1.621 257 N CA -0.346 52.710 53.050 0.011 0.000 1.214 257 N CB 0.016 38.474 38.487 -0.049 0.000 0.959 257 N HN -0.122 nan 8.380 nan 0.000 0.573 258 V N 1.680 121.636 119.914 0.071 0.000 3.221 258 V HA 0.079 4.199 4.120 0.000 0.000 0.253 258 V C 0.439 176.590 176.094 0.095 0.000 1.630 258 V CA 1.034 63.388 62.300 0.090 0.000 1.549 258 V CB -0.149 31.713 31.823 0.066 0.000 1.018 258 V HN 0.762 nan 8.190 nan 0.000 0.534 259 A N 3.187 126.071 122.820 0.106 0.000 3.044 259 A HA 0.533 4.853 4.320 0.000 0.000 0.289 259 A C -0.848 176.793 177.584 0.095 0.000 1.236 259 A CA -0.486 51.609 52.037 0.095 0.000 0.871 259 A CB 0.595 19.657 19.000 0.104 0.000 1.424 259 A HN 0.757 nan 8.150 nan 0.000 0.564 260 V N 2.799 122.763 119.914 0.084 0.000 2.475 260 V HA -0.007 4.113 4.120 0.000 0.000 0.292 260 V C 0.368 176.510 176.094 0.080 0.000 1.003 260 V CA 1.089 63.440 62.300 0.084 0.000 1.120 260 V CB -0.318 31.548 31.823 0.073 0.000 0.937 260 V HN 0.592 nan 8.190 nan 0.000 0.476 261 I N 5.274 125.900 120.570 0.094 0.000 2.321 261 I HA 0.323 4.493 4.170 0.000 0.000 0.291 261 I C 0.299 176.472 176.117 0.094 0.000 0.998 261 I CA -0.095 61.255 61.300 0.085 0.000 1.227 261 I CB 1.224 39.275 38.000 0.086 0.000 1.368 261 I HN 0.614 nan 8.210 nan 0.000 0.466 262 Q N 5.929 125.776 119.800 0.079 0.000 2.296 262 Q HA 0.441 4.781 4.340 0.000 0.000 0.257 262 Q C -1.223 174.829 176.000 0.086 0.000 0.942 262 Q CA -0.612 55.244 55.803 0.088 0.000 0.939 262 Q CB 1.563 30.344 28.738 0.070 0.000 1.198 262 Q HN 0.529 nan 8.270 nan 0.000 0.429 263 V N 3.050 123.025 119.914 0.102 0.000 2.435 263 V HA 0.763 4.883 4.120 0.000 0.000 0.290 263 V C 0.638 176.789 176.094 0.096 0.000 1.030 263 V CA 0.031 62.375 62.300 0.075 0.000 0.881 263 V CB 0.585 32.416 31.823 0.013 0.000 0.983 263 V HN 1.068 nan 8.190 nan 0.000 0.445 264 G N 2.764 111.611 108.800 0.079 0.000 2.796 264 G HA2 0.348 4.308 3.960 0.000 0.000 0.226 264 G HA3 0.348 4.308 3.960 0.000 0.000 0.226 264 G C 0.573 175.589 174.900 0.194 0.000 1.381 264 G CA -0.090 45.043 45.100 0.055 0.000 0.867 264 G HN 2.436 nan 8.290 nan 0.000 0.552 265 G N -1.288 107.598 108.800 0.143 0.000 2.742 265 G HA2 0.348 4.308 3.960 0.000 0.000 0.255 265 G HA3 0.348 4.308 3.960 0.000 0.000 0.255 265 G C 0.808 175.803 174.900 0.157 0.000 1.322 265 G CA 1.792 47.073 45.100 0.301 0.000 0.967 265 G HN 3.135 nan 8.290 nan 0.000 0.556 266 S N 0.945 116.744 115.700 0.165 0.000 2.548 266 S HA 0.572 5.042 4.470 0.000 0.000 0.278 266 S C -1.553 173.096 174.600 0.081 0.000 1.150 266 S CA 0.614 58.869 58.200 0.091 0.000 0.907 266 S CB 2.080 65.323 63.200 0.070 0.000 1.108 266 S HN 1.855 nan 8.310 nan 0.000 0.459 267 D N 1.199 121.629 120.400 0.049 0.000 2.592 267 D HA 0.815 5.455 4.640 0.000 0.000 0.263 267 D C -0.985 175.322 176.300 0.012 0.000 1.132 267 D CA -0.927 53.085 54.000 0.020 0.000 0.996 267 D CB 1.494 42.303 40.800 0.015 0.000 1.442 267 D HN 0.905 nan 8.370 nan 0.000 0.486 268 V N -0.569 119.345 119.914 -0.000 0.000 3.108 268 V HA 0.431 4.551 4.120 0.000 0.000 0.287 268 V C -1.770 174.317 176.094 -0.012 0.000 1.436 268 V CA -0.671 61.628 62.300 -0.002 0.000 1.001 268 V CB 1.951 33.773 31.823 -0.002 0.000 1.141 268 V HN 0.638 nan 8.190 nan 0.000 0.443 269 L N 4.503 125.721 121.223 -0.009 0.000 2.409 269 L HA 0.579 4.919 4.340 0.000 0.000 0.272 269 L C -1.238 175.627 176.870 -0.008 0.000 0.980 269 L CA -0.459 54.373 54.840 -0.013 0.000 0.826 269 L CB 2.039 44.095 42.059 -0.005 0.000 1.268 269 L HN 0.652 nan 8.230 nan 0.000 0.407 270 D N 5.157 125.551 120.400 -0.010 0.000 2.473 270 D HA 0.239 4.879 4.640 0.000 0.000 0.226 270 D C 0.532 176.833 176.300 0.001 0.000 1.089 270 D CA -0.351 53.646 54.000 -0.005 0.000 0.883 270 D CB 1.103 41.899 40.800 -0.007 0.000 1.029 270 D HN 0.566 nan 8.370 nan 0.000 0.517 271 I N 0.936 121.510 120.570 0.008 0.000 3.884 271 I HA 0.185 4.355 4.170 0.000 0.000 0.330 271 I C 0.187 176.318 176.117 0.024 0.000 1.451 271 I CA -0.469 60.843 61.300 0.020 0.000 1.165 271 I CB 0.058 38.075 38.000 0.027 0.000 1.097 271 I HN 0.017 nan 8.210 nan 0.000 0.404 272 T N -2.013 112.549 114.554 0.014 0.000 2.943 272 T HA 0.697 5.047 4.350 0.000 0.000 0.284 272 T C 1.024 175.732 174.700 0.014 0.000 1.015 272 T CA -0.224 61.884 62.100 0.012 0.000 1.042 272 T CB 2.562 71.430 68.868 0.001 0.000 1.055 272 T HN 0.147 nan 8.240 nan 0.000 0.500 273 A N 0.725 123.554 122.820 0.015 0.000 2.072 273 A HA 0.150 4.470 4.320 0.000 0.000 0.216 273 A C 1.196 178.780 177.584 -0.001 0.000 1.156 273 A CA 0.612 52.655 52.037 0.010 0.000 0.701 273 A CB -0.640 18.367 19.000 0.012 0.000 0.816 273 A HN 0.962 nan 8.150 nan 0.000 0.458 274 D N -0.791 119.607 120.400 -0.004 0.000 2.469 274 D HA 0.275 4.915 4.640 0.000 0.000 0.278 274 D C -2.189 174.108 176.300 -0.006 0.000 1.231 274 D CA -0.875 53.121 54.000 -0.008 0.000 1.075 274 D CB 0.346 41.139 40.800 -0.012 0.000 1.121 274 D HN 0.104 nan 8.370 nan 0.000 0.571 275 P HA 0.143 nan 4.420 nan 0.000 0.308 275 P C 0.830 178.126 177.300 -0.006 0.000 1.311 275 P CA 0.551 63.648 63.100 -0.006 0.000 1.044 275 P CB 0.736 32.432 31.700 -0.005 0.000 1.561 276 T N -3.695 110.854 114.554 -0.007 0.000 2.976 276 T HA 0.091 4.441 4.350 0.000 0.000 0.257 276 T C 0.996 175.691 174.700 -0.008 0.000 1.051 276 T CA 0.991 63.087 62.100 -0.008 0.000 1.141 276 T CB -0.885 67.978 68.868 -0.009 0.000 0.881 276 T HN -0.099 nan 8.240 nan 0.000 0.461 277 T N 1.838 116.387 114.554 -0.009 0.000 2.929 277 T HA 0.705 5.055 4.350 0.000 0.000 0.284 277 T C -0.906 173.790 174.700 -0.007 0.000 1.014 277 T CA -0.470 61.624 62.100 -0.009 0.000 1.051 277 T CB 1.390 70.251 68.868 -0.012 0.000 1.028 277 T HN 0.466 nan 8.240 nan 0.000 0.485 278 A N 4.228 127.044 122.820 -0.007 0.000 2.457 278 A HA 0.684 5.004 4.320 0.000 0.000 0.283 278 A C -2.811 174.770 177.584 -0.005 0.000 1.166 278 A CA -1.279 50.755 52.037 -0.005 0.000 0.740 278 A CB 0.793 19.791 19.000 -0.004 0.000 1.181 278 A HN 0.561 nan 8.150 nan 0.000 0.446 279 P HA 0.529 nan 4.420 nan 0.000 0.303 279 P C -1.394 175.905 177.300 -0.001 0.000 1.350 279 P CA -0.372 62.725 63.100 -0.006 0.000 0.880 279 P CB 1.709 33.402 31.700 -0.012 0.000 1.018 280 Q N 1.909 121.709 119.800 -0.001 0.000 2.394 280 Q HA 0.363 4.703 4.340 0.000 0.000 0.259 280 Q C 0.150 176.152 176.000 0.004 0.000 1.021 280 Q CA -0.086 55.718 55.803 0.003 0.000 0.805 280 Q CB 1.834 30.574 28.738 0.003 0.000 1.226 280 Q HN 0.572 nan 8.270 nan 0.000 0.476 281 T N -1.727 112.831 114.554 0.007 0.000 2.948 281 T HA 0.405 4.755 4.350 0.000 0.000 0.285 281 T C 0.945 175.654 174.700 0.015 0.000 1.019 281 T CA -0.723 61.383 62.100 0.009 0.000 1.013 281 T CB 1.475 70.348 68.868 0.008 0.000 1.117 281 T HN 0.397 nan 8.240 nan 0.000 0.533 282 E N 0.201 120.412 120.200 0.018 0.000 2.152 282 E HA -0.075 4.275 4.350 0.000 0.000 0.192 282 E C 1.562 178.182 176.600 0.033 0.000 0.983 282 E CA 0.437 56.851 56.400 0.024 0.000 0.818 282 E CB 0.040 29.756 29.700 0.027 0.000 0.758 282 E HN 0.452 nan 8.360 nan 0.000 0.467 283 R N 0.674 121.196 120.500 0.036 0.000 2.535 283 R HA 0.141 4.481 4.340 0.000 0.000 0.233 283 R C 0.524 176.852 176.300 0.046 0.000 1.202 283 R CA 0.206 56.335 56.100 0.048 0.000 1.205 283 R CB -0.578 29.750 30.300 0.047 0.000 1.153 283 R HN 0.162 nan 8.270 nan 0.000 0.512 284 M N 1.338 120.961 119.600 0.038 0.000 1.949 284 M HA 0.279 4.759 4.480 0.000 0.000 0.234 284 M C -1.450 174.870 176.300 0.033 0.000 0.855 284 M CA -0.634 54.688 55.300 0.037 0.000 0.800 284 M CB 1.049 33.666 32.600 0.028 0.000 1.697 284 M HN 0.016 nan 8.290 nan 0.000 0.357 285 M N 2.555 122.179 119.600 0.039 0.000 2.494 285 M HA 0.592 5.072 4.480 0.000 0.000 0.300 285 M C -0.867 175.453 176.300 0.034 0.000 1.189 285 M CA -0.051 55.267 55.300 0.031 0.000 0.982 285 M CB 1.428 34.047 32.600 0.031 0.000 1.534 285 M HN 0.567 nan 8.290 nan 0.000 0.488 286 R N 2.756 123.270 120.500 0.024 0.000 2.604 286 R HA 0.672 5.012 4.340 0.000 0.000 0.281 286 R C -2.075 174.239 176.300 0.023 0.000 1.020 286 R CA -0.472 55.646 56.100 0.031 0.000 0.899 286 R CB 1.244 31.563 30.300 0.032 0.000 1.205 286 R HN 0.844 nan 8.270 nan 0.000 0.450 287 I N 2.788 123.377 120.570 0.031 0.000 2.569 287 I HA 0.255 4.425 4.170 0.000 0.000 0.296 287 I C -0.282 175.854 176.117 0.031 0.000 1.028 287 I CA -1.012 60.301 61.300 0.022 0.000 1.082 287 I CB 2.177 40.185 38.000 0.013 0.000 1.264 287 I HN 0.625 nan 8.210 nan 0.000 0.429 288 N N 6.024 124.739 118.700 0.025 0.000 2.411 288 N HA 0.036 4.776 4.740 0.000 0.000 0.259 288 N C -0.492 175.042 175.510 0.039 0.000 1.103 288 N CA -0.519 52.557 53.050 0.043 0.000 0.954 288 N CB 0.938 39.442 38.487 0.028 0.000 1.085 288 N HN 0.523 nan 8.380 nan 0.000 0.485 289 W N 6.092 127.315 121.300 -0.129 0.000 2.223 289 W HA 0.045 4.705 4.660 0.000 0.000 0.334 289 W C -0.474 175.958 176.519 -0.144 0.000 1.334 289 W CA 0.159 57.387 57.345 -0.195 0.000 1.246 289 W CB 0.953 30.265 29.460 -0.245 0.000 1.184 289 W HN 0.628 nan 8.180 nan 0.000 0.563 290 K N 3.395 123.236 120.400 -0.932 0.000 2.720 290 K HA 0.223 4.543 4.320 0.000 0.000 0.231 290 K C -0.214 175.674 176.600 -1.187 0.000 1.638 290 K CA 0.253 56.123 56.287 -0.696 0.000 0.935 290 K CB 0.199 32.489 32.500 -0.351 0.000 1.982 290 K HN 0.233 nan 8.250 nan 0.000 0.400 291 K N -0.284 119.525 120.400 -0.984 0.000 2.482 291 K HA 0.202 4.522 4.320 0.000 0.000 0.257 291 K C 0.744 176.929 176.600 -0.692 0.000 0.969 291 K CA -0.472 55.330 56.287 -0.808 0.000 0.842 291 K CB 1.045 33.393 32.500 -0.253 0.000 1.359 291 K HN 0.148 nan 8.250 nan 0.000 0.441 292 W N -0.145 120.883 121.300 -0.454 0.000 2.388 292 W HA -0.094 4.566 4.660 0.000 0.000 0.294 292 W C 1.618 178.143 176.519 0.010 0.000 1.212 292 W CA 0.380 57.603 57.345 -0.203 0.000 1.271 292 W CB -0.031 29.363 29.460 -0.111 0.000 1.126 292 W HN 0.707 nan 8.180 nan 0.000 0.535 293 W N 0.345 121.790 121.300 0.241 0.000 2.338 293 W HA -0.294 4.366 4.660 -0.000 0.000 0.304 293 W C 2.668 179.446 176.519 0.432 0.000 1.212 293 W CA 1.857 59.391 57.345 0.315 0.000 1.264 293 W CB -0.690 28.907 29.460 0.228 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.263 120.296 119.800 0.388 0.000 2.084 294 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 294 Q C 1.885 178.011 176.000 0.211 0.000 0.978 294 Q CA 2.490 58.428 55.803 0.225 0.000 0.844 294 Q CB -0.711 28.015 28.738 -0.019 0.000 0.898 294 Q HN 0.143 nan 8.270 nan 0.000 0.426 295 V N 0.274 120.236 119.914 0.079 0.000 2.252 295 V HA -0.273 3.847 4.120 0.000 0.000 0.249 295 V C 2.022 178.155 176.094 0.066 0.000 1.056 295 V CA 2.189 64.488 62.300 -0.002 0.000 1.022 295 V CB -0.797 30.944 31.823 -0.136 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.278 118.769 119.950 0.161 0.000 2.134 296 F HA -0.175 4.352 4.527 0.000 0.000 0.299 296 F C 2.312 178.142 175.800 0.049 0.000 1.097 296 F CA 1.885 59.931 58.000 0.077 0.000 1.264 296 F CB -0.746 38.208 39.000 -0.076 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.238 120.709 120.300 0.285 0.000 2.128 297 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 297 Y C 2.670 178.625 175.900 0.091 0.000 1.154 297 Y CA 2.067 60.269 58.100 0.171 0.000 1.149 297 Y CB -1.247 37.315 38.460 0.169 0.000 0.976 297 Y HN -0.052 nan 8.280 nan 0.000 0.505 298 T N -0.691 114.023 114.554 0.268 0.000 2.708 298 T HA -0.181 4.169 4.350 0.000 0.000 0.266 298 T C 2.124 176.969 174.700 0.241 0.000 1.037 298 T CA 1.553 63.798 62.100 0.242 0.000 1.146 298 T CB -0.753 68.260 68.868 0.242 0.000 0.865 298 T HN 0.097 nan 8.240 nan 0.000 0.435 299 V N 1.143 121.161 119.914 0.174 0.000 2.332 299 V HA -0.166 3.954 4.120 0.000 0.000 0.248 299 V C 2.606 178.797 176.094 0.162 0.000 1.055 299 V CA 1.423 63.824 62.300 0.167 0.000 1.038 299 V CB -0.663 31.229 31.823 0.116 0.000 0.651 299 V HN 0.315 nan 8.190 nan 0.000 0.450 300 V N -0.081 119.846 119.914 0.022 0.000 2.283 300 V HA -0.218 3.902 4.120 0.000 0.000 0.243 300 V C 2.395 178.488 176.094 -0.003 0.000 1.039 300 V CA 2.170 64.374 62.300 -0.159 0.000 1.016 300 V CB -0.630 30.890 31.823 -0.505 0.000 0.650 300 V HN 0.579 nan 8.190 nan 0.000 0.449 301 D N -0.995 119.380 120.400 -0.043 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.762 176.842 176.300 -0.367 0.000 0.972 301 D CA 1.303 55.186 54.000 -0.195 0.000 0.887 301 D CB -0.012 40.605 40.800 -0.305 0.000 0.915 301 D HN 0.666 nan 8.370 nan 0.000 0.497 302 Y N -1.230 119.149 120.300 0.132 0.000 2.696 302 Y HA 0.136 4.686 4.550 0.000 0.000 0.255 302 Y C 1.621 177.606 175.900 0.142 0.000 1.103 302 Y CA -0.552 57.626 58.100 0.130 0.000 1.126 302 Y CB 0.699 39.218 38.460 0.099 0.000 1.197 302 Y HN -0.246 nan 8.280 nan 0.000 0.574 303 V N -0.298 119.788 119.914 0.288 0.000 2.287 303 V HA -0.353 3.767 4.120 0.000 0.000 0.248 303 V C 1.822 178.037 176.094 0.201 0.000 1.053 303 V CA 2.185 64.623 62.300 0.229 0.000 1.027 303 V CB -0.314 31.671 31.823 0.270 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.059 118.810 118.700 0.283 0.000 2.188 304 N HA -0.149 4.591 4.740 0.000 0.000 0.184 304 N C 1.950 177.563 175.510 0.170 0.000 1.018 304 N CA 1.161 54.349 53.050 0.229 0.000 0.858 304 N CB -0.349 38.336 38.487 0.329 0.000 0.989 304 N HN 0.500 nan 8.380 nan 0.000 0.426 305 Q N 0.972 120.900 119.800 0.212 0.000 2.084 305 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 305 Q C 2.333 178.404 176.000 0.118 0.000 0.978 305 Q CA 0.792 56.696 55.803 0.167 0.000 0.844 305 Q CB -0.318 28.540 28.738 0.201 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.260 120.909 120.570 0.131 0.000 2.252 306 I HA -0.229 3.941 4.170 0.000 0.000 0.245 306 I C 2.108 178.278 176.117 0.088 0.000 1.102 306 I CA 0.605 61.966 61.300 0.101 0.000 1.385 306 I CB -0.242 37.823 38.000 0.110 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.613 121.218 120.570 0.057 0.000 2.252 307 I HA -0.292 3.878 4.170 0.000 0.000 0.245 307 I C 2.567 178.727 176.117 0.071 0.000 1.102 307 I CA 1.552 62.854 61.300 0.003 0.000 1.385 307 I CB -1.163 36.739 38.000 -0.164 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.866 120.705 119.800 0.065 0.000 2.226 308 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 308 Q C 1.996 178.047 176.000 0.086 0.000 0.975 308 Q CA 1.589 57.438 55.803 0.077 0.000 0.866 308 Q CB 0.069 28.852 28.738 0.074 0.000 0.915 308 Q HN 0.492 nan 8.270 nan 0.000 0.440 309 A N -0.525 122.347 122.820 0.086 0.000 2.235 309 A HA 0.045 4.365 4.320 0.000 0.000 0.208 309 A C 1.173 178.811 177.584 0.090 0.000 1.172 309 A CA 0.379 52.461 52.037 0.075 0.000 0.786 309 A CB -0.007 19.031 19.000 0.063 0.000 0.804 309 A HN 0.351 nan 8.150 nan 0.000 0.479 310 M N -2.880 116.800 119.600 0.134 0.000 2.314 310 M HA 0.413 4.893 4.480 0.000 0.000 0.206 310 M C 0.239 176.633 176.300 0.157 0.000 1.539 310 M CA 0.183 55.576 55.300 0.154 0.000 1.845 310 M CB 0.305 33.048 32.600 0.239 0.000 1.080 310 M HN 0.116 nan 8.290 nan 0.000 0.885 311 S N 1.262 117.115 115.700 0.255 0.000 2.818 311 S HA -0.018 4.452 4.470 0.000 0.000 0.848 311 S C -1.128 173.473 174.600 0.001 0.000 0.793 311 S CA 0.167 58.493 58.200 0.210 0.000 1.537 311 S CB -0.550 62.757 63.200 0.178 0.000 1.099 311 S HN 0.637 nan 8.310 nan 0.000 0.425 312 K N 0.000 120.313 120.400 -0.145 0.000 2.780 312 K HA 0.000 4.320 4.320 0.000 0.000 0.191 312 K CA 0.000 56.194 56.287 -0.155 0.000 0.838 312 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543