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_O 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 0.622 121.186 120.570 -0.010 0.000 2.562 59 I HA 0.321 4.491 4.170 0.000 0.000 0.301 59 I C 0.661 176.771 176.117 -0.012 0.000 1.003 59 I CA -0.649 60.645 61.300 -0.011 0.000 1.127 59 I CB 2.021 40.014 38.000 -0.011 0.000 1.304 59 I HN 0.310 nan 8.210 nan 0.000 0.446 60 T N 3.666 118.212 114.554 -0.013 0.000 2.933 60 T HA 0.026 4.376 4.350 0.000 0.000 0.306 60 T C 1.062 175.751 174.700 -0.017 0.000 1.045 60 T CA 0.203 62.295 62.100 -0.014 0.000 1.143 60 T CB 0.652 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 1.698 110.488 108.800 -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 0.607 175.495 174.900 -0.022 0.000 1.137 61 G CA -0.335 44.755 45.100 -0.017 0.000 0.763 61 G HN 0.797 nan 8.290 nan 0.000 0.549 62 S N -0.135 115.551 115.700 -0.024 0.000 2.549 62 S HA 0.268 4.738 4.470 0.000 0.000 0.286 62 S C 0.352 174.928 174.600 -0.039 0.000 1.314 62 S CA -0.370 57.815 58.200 -0.026 0.000 1.062 62 S CB 1.252 64.438 63.200 -0.024 0.000 0.865 62 S HN 0.037 nan 8.310 nan 0.000 0.498 63 M N 3.236 122.813 119.600 -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 -0.666 31.915 32.600 -0.031 0.000 1.109 63 M HN 0.846 nan 8.290 nan 0.000 0.552 64 D N 1.096 121.450 120.400 -0.077 0.000 2.224 64 D HA -0.124 4.516 4.640 0.000 0.000 0.205 64 D C 0.592 176.842 176.300 -0.084 0.000 0.965 64 D CA 1.593 55.550 54.000 -0.070 0.000 0.852 64 D CB 0.341 41.098 40.800 -0.070 0.000 0.947 64 D HN 0.700 nan 8.370 nan 0.000 0.494 65 T N -1.394 113.079 114.554 -0.134 0.000 4.290 65 T HA -0.235 4.115 4.350 0.000 0.000 0.334 65 T C -0.021 174.554 174.700 -0.208 0.000 0.761 65 T CA 0.734 62.726 62.100 -0.181 0.000 1.950 65 T CB -1.931 66.896 68.868 -0.068 0.000 1.898 65 T HN 0.318 nan 8.240 nan 0.000 0.906 66 A N 2.030 124.701 122.820 -0.250 0.000 3.095 66 A HA 0.600 4.920 4.320 0.000 0.000 0.301 66 A C -0.025 177.488 177.584 -0.118 0.000 1.432 66 A CA -0.486 51.465 52.037 -0.143 0.000 1.140 66 A CB -0.167 18.784 19.000 -0.082 0.000 1.174 66 A HN 0.630 nan 8.150 nan 0.000 0.546 67 Y N 0.642 120.948 120.300 0.012 0.000 2.526 67 Y HA 0.241 4.791 4.550 0.000 0.000 0.330 67 Y C 1.132 177.040 175.900 0.014 0.000 1.156 67 Y CA 0.500 58.609 58.100 0.014 0.000 1.419 67 Y CB 0.726 39.196 38.460 0.016 0.000 1.250 67 Y HN 0.623 nan 8.280 nan 0.000 0.540 68 A N 4.645 127.551 122.820 0.143 0.000 2.350 68 A HA 0.208 4.528 4.320 0.000 0.000 0.293 68 A C -0.026 177.618 177.584 0.099 0.000 1.231 68 A CA -1.115 50.977 52.037 0.091 0.000 0.883 68 A CB -0.640 18.393 19.000 0.056 0.000 1.133 68 A HN 0.821 nan 8.150 nan 0.000 0.533 69 N N 2.927 121.674 118.700 0.079 0.000 2.294 69 N HA 0.087 4.827 4.740 0.000 0.000 0.248 69 N C 0.530 176.074 175.510 0.057 0.000 1.242 69 N CA 0.928 54.017 53.050 0.064 0.000 0.848 69 N CB 0.256 38.771 38.487 0.047 0.000 1.084 69 N HN 0.699 nan 8.380 nan 0.000 0.457 70 S N 0.665 116.398 115.700 0.056 0.000 4.158 70 S HA -0.286 4.184 4.470 0.000 0.000 0.613 70 S C 0.756 175.404 174.600 0.080 0.000 1.866 70 S CA 2.236 60.475 58.200 0.065 0.000 4.250 70 S CB -1.918 61.317 63.200 0.059 0.000 0.202 70 S HN 1.229 nan 8.310 nan 0.000 0.455 71 T N 0.020 114.623 114.554 0.082 0.000 11.540 71 T HA -0.214 4.136 4.350 0.000 0.000 0.374 71 T C 0.963 175.714 174.700 0.085 0.000 1.748 71 T CA 1.580 63.725 62.100 0.076 0.000 2.871 71 T CB -1.240 67.671 68.868 0.072 0.000 2.347 71 T HN 0.637 nan 8.240 nan 0.000 0.592 72 Q N 0.897 120.789 119.800 0.154 0.000 2.364 72 Q HA 0.050 4.390 4.340 0.000 0.000 0.207 72 Q C 1.929 178.264 176.000 0.558 0.000 0.970 72 Q CA 1.248 57.215 55.803 0.274 0.000 0.888 72 Q CB -0.056 29.066 28.738 0.640 0.000 0.951 72 Q HN 0.649 nan 8.270 nan 0.000 0.469 73 E N 0.704 121.094 120.200 0.317 0.000 2.476 73 E HA -0.079 4.271 4.350 0.000 0.000 0.191 73 E C 0.695 177.370 176.600 0.125 0.000 1.064 73 E CA 0.083 56.620 56.400 0.227 0.000 0.866 73 E CB 0.361 30.089 29.700 0.046 0.000 0.952 73 E HN 0.375 nan 8.360 nan 0.000 0.492 74 E N -1.084 119.165 120.200 0.081 0.000 2.332 74 E HA 0.023 4.373 4.350 0.000 0.000 0.202 74 E C 1.566 178.139 176.600 -0.045 0.000 0.877 74 E CA 0.469 56.880 56.400 0.019 0.000 0.979 74 E CB 0.526 30.239 29.700 0.021 0.000 0.969 74 E HN 0.091 nan 8.360 nan 0.000 0.495 75 T N 0.967 115.443 114.554 -0.130 0.000 2.857 75 T HA -0.074 4.276 4.350 0.000 0.000 0.266 75 T C 1.453 175.770 174.700 -0.638 0.000 1.048 75 T CA 0.927 62.830 62.100 -0.327 0.000 1.139 75 T CB -0.271 68.332 68.868 -0.443 0.000 0.874 75 T HN 0.056 nan 8.240 nan 0.000 0.455 76 F N 1.286 120.891 119.950 -0.575 0.000 2.126 76 F HA 0.008 4.535 4.527 0.000 0.000 0.299 76 F C 2.125 177.639 175.800 -0.476 0.000 1.096 76 F CA 0.866 58.386 58.000 -0.800 0.000 1.255 76 F CB -0.672 37.995 39.000 -0.555 0.000 0.997 76 F HN 0.091 nan 8.300 nan 0.000 0.479 77 L N -1.191 119.982 121.223 -0.084 0.000 2.068 77 L HA -0.108 4.232 4.340 0.000 0.000 0.204 77 L C 2.142 178.983 176.870 -0.048 0.000 1.076 77 L CA 1.528 56.339 54.840 -0.049 0.000 0.753 77 L CB -0.931 41.119 42.059 -0.015 0.000 0.910 77 L HN 0.066 nan 8.230 nan 0.000 0.439 78 T N -1.176 113.345 114.554 -0.054 0.000 3.037 78 T HA 0.052 4.402 4.350 0.000 0.000 0.252 78 T C 0.905 175.617 174.700 0.020 0.000 1.073 78 T CA 0.329 62.424 62.100 -0.009 0.000 1.091 78 T CB 0.146 69.016 68.868 0.003 0.000 0.935 78 T HN 0.368 nan 8.240 nan 0.000 0.488 79 S N 1.842 117.541 115.700 -0.002 0.000 2.690 79 S HA 0.619 5.089 4.470 0.000 0.000 0.291 79 S C -0.141 174.634 174.600 0.291 0.000 1.138 79 S CA -0.800 57.500 58.200 0.166 0.000 1.013 79 S CB 1.419 64.853 63.200 0.391 0.000 1.053 79 S HN 0.277 nan 8.310 nan 0.000 0.539 80 T N -0.167 114.625 114.554 0.397 0.000 2.855 80 T HA 0.662 5.012 4.350 0.000 0.000 0.281 80 T C -0.856 174.079 174.700 0.392 0.000 1.007 80 T CA -0.790 61.557 62.100 0.413 0.000 1.009 80 T CB 1.129 70.156 68.868 0.265 0.000 0.983 80 T HN 0.613 nan 8.240 nan 0.000 0.455 81 L N 2.229 123.559 121.223 0.178 0.000 2.325 81 L HA 0.681 5.021 4.340 0.000 0.000 0.281 81 L C -1.192 175.631 176.870 -0.077 0.000 1.004 81 L CA -0.745 54.015 54.840 -0.133 0.000 0.823 81 L CB 1.000 42.525 42.059 -0.891 0.000 1.236 81 L HN 0.984 nan 8.230 nan 0.000 0.415 82 c N 6.007 124.613 118.600 0.010 0.000 2.301 82 c HA 0.542 5.112 4.570 0.000 0.000 0.323 82 c C -0.049 173.988 174.090 -0.088 0.000 1.265 82 c CA -1.004 55.307 56.329 -0.030 0.000 1.503 82 c CB 0.482 43.057 42.510 0.107 0.000 2.195 82 c HN 0.671 nan 8.230 nan 0.000 0.477 83 L N 4.213 125.291 121.223 -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 -0.027 0.000 0.807 83 L CB 0.562 42.660 42.059 0.066 0.000 1.192 83 L HN 0.613 nan 8.230 nan 0.000 0.425 84 Y N 3.466 123.888 120.300 0.204 0.000 2.331 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 84 Y C -0.120 175.920 175.900 0.233 0.000 0.992 84 Y CA -0.688 57.488 58.100 0.127 0.000 1.121 84 Y CB 1.152 39.653 38.460 0.068 0.000 1.184 84 Y HN 0.392 nan 8.280 nan 0.000 0.469 85 Y N 1.897 122.337 120.300 0.233 0.000 2.638 85 Y HA 0.832 5.382 4.550 0.000 0.000 0.339 85 Y C -3.295 172.157 175.900 -0.747 0.000 1.084 85 Y CA -3.644 54.431 58.100 -0.042 0.000 1.068 85 Y CB 1.140 39.621 38.460 0.035 0.000 1.294 85 Y HN 0.234 nan 8.280 nan 0.000 0.480 86 P HA 0.182 nan 4.420 nan 0.000 0.282 86 P C -0.034 177.017 177.300 -0.414 0.000 1.259 86 P CA -0.195 62.297 63.100 -1.014 0.000 0.826 86 P CB 2.145 33.519 31.700 -0.543 0.000 1.064 87 T N 0.861 115.237 114.554 -0.297 0.000 2.622 87 T HA -0.196 4.154 4.350 0.000 0.000 0.266 87 T C 1.609 176.195 174.700 -0.189 0.000 1.047 87 T CA 2.170 64.179 62.100 -0.151 0.000 1.159 87 T CB -0.818 67.998 68.868 -0.086 0.000 0.863 87 T HN 0.596 nan 8.240 nan 0.000 0.422 88 E N 2.033 122.143 120.200 -0.151 0.000 2.169 88 E HA -0.249 4.101 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 1.291 57.625 56.400 -0.110 0.000 0.817 88 E CB -0.545 29.180 29.700 0.043 0.000 0.736 88 E HN 0.545 nan 8.360 nan 0.000 0.462 89 A N 1.989 124.370 122.820 -0.731 0.000 1.851 89 A HA -0.101 4.219 4.320 0.000 0.000 0.216 89 A C 2.567 179.489 177.584 -1.104 0.000 1.195 89 A CA 2.227 53.216 52.037 -1.746 0.000 0.622 89 A CB -0.943 16.860 19.000 -1.995 0.000 0.831 89 A HN 0.389 nan 8.150 nan 0.000 0.444 90 A N -1.291 121.033 122.820 -0.825 0.000 1.898 90 A HA -0.045 4.275 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 2.223 53.697 52.037 -0.939 0.000 0.620 90 A CB -1.324 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 -0.303 114.048 114.554 -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 1.610 63.598 62.100 -0.187 0.000 1.140 91 T CB -0.246 68.565 68.868 -0.095 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.312 120.417 120.200 -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 0.555 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 0.518 nan 8.360 nan 0.000 0.491 93 I N 0.637 121.029 120.570 -0.296 0.000 2.500 93 I HA -0.150 4.020 4.170 0.000 0.000 0.252 93 I C 0.805 176.907 176.117 -0.025 0.000 1.142 93 I CA 0.379 61.496 61.300 -0.304 0.000 1.451 93 I CB -0.060 37.307 38.000 -1.056 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.414 120.044 118.700 -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 -0.020 0.000 0.710 94 N CB -0.907 37.593 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 0.483 176.904 176.300 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 0.287 0.000 1.394 95 D HN 0.064 nan 8.370 nan 0.000 0.473 96 N N 0.251 119.023 118.700 0.121 0.000 2.463 96 N HA -0.062 4.678 4.740 0.000 0.000 0.181 96 N C 0.705 176.232 175.510 0.027 0.000 1.078 96 N CA 0.378 53.474 53.050 0.076 0.000 0.902 96 N CB 0.389 38.895 38.487 0.032 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.539 115.194 115.700 0.054 0.000 2.754 97 S HA 0.083 4.553 4.470 0.000 0.000 0.247 97 S C 1.397 175.969 174.600 -0.047 0.000 1.031 97 S CA -0.958 57.219 58.200 -0.039 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 3.171 124.386 121.300 -0.142 0.000 2.358 98 W HA -0.016 4.644 4.660 0.000 0.000 0.303 98 W C 0.909 177.152 176.519 -0.460 0.000 1.208 98 W CA 0.964 58.184 57.345 -0.209 0.000 1.274 98 W CB -0.882 28.332 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 -0.219 4.101 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 2.016 57.154 56.287 -1.913 0.000 0.930 99 K CB -0.567 30.858 32.500 -1.791 0.000 0.716 99 K HN 0.044 nan 8.250 nan 0.000 0.444 100 D N 0.774 120.846 120.400 -0.547 0.000 2.084 100 D HA -0.106 4.534 4.640 0.000 0.000 0.196 100 D C 1.664 177.876 176.300 -0.146 0.000 0.985 100 D CA 1.530 55.372 54.000 -0.264 0.000 0.826 100 D CB -0.154 40.540 40.800 -0.177 0.000 0.978 100 D HN 0.023 nan 8.370 nan 0.000 0.456 101 T N 0.944 115.439 114.554 -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 68.442 68.868 0.098 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.902 122.081 121.223 -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 0.986 55.763 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 0.266 nan 8.230 nan 0.000 0.434 103 S N -0.755 115.009 115.700 0.107 0.000 2.383 103 S HA -0.205 4.265 4.470 0.000 0.000 0.227 103 S C 1.911 176.632 174.600 0.202 0.000 1.026 103 S CA 1.104 59.461 58.200 0.262 0.000 0.981 103 S CB -0.121 63.167 63.200 0.146 0.000 0.818 103 S HN 0.471 nan 8.310 nan 0.000 0.472 104 Q N 0.518 120.375 119.800 0.095 0.000 2.119 104 Q HA 0.079 4.419 4.340 0.000 0.000 0.201 104 Q C 2.080 178.138 176.000 0.097 0.000 0.972 104 Q CA 0.859 56.713 55.803 0.085 0.000 0.847 104 Q CB -0.280 28.483 28.738 0.042 0.000 0.903 104 Q HN 0.455 nan 8.270 nan 0.000 0.433 105 L N -0.557 120.694 121.223 0.048 0.000 2.191 105 L HA -0.141 4.199 4.340 0.000 0.000 0.212 105 L C 1.888 178.798 176.870 0.065 0.000 1.103 105 L CA 0.942 55.786 54.840 0.007 0.000 0.769 105 L CB -0.236 41.758 42.059 -0.107 0.000 0.908 105 L HN 0.251 nan 8.230 nan 0.000 0.438 106 F N -0.321 119.691 119.950 0.103 0.000 2.502 106 F HA -0.135 4.392 4.527 0.000 0.000 0.298 106 F C 2.140 178.075 175.800 0.226 0.000 1.111 106 F CA 0.233 58.318 58.000 0.140 0.000 1.445 106 F CB 0.125 39.185 39.000 0.099 0.000 1.081 106 F HN 0.023 nan 8.300 nan 0.000 0.558 107 L N -0.992 120.439 121.223 0.348 0.000 2.093 107 L HA -0.210 4.130 4.340 0.000 0.000 0.208 107 L C 2.563 179.562 176.870 0.215 0.000 1.085 107 L CA 1.407 56.402 54.840 0.258 0.000 0.755 107 L CB -1.159 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 -0.122 114.544 114.554 0.185 0.000 2.635 108 T HA -0.206 4.144 4.350 0.000 0.000 0.267 108 T C 1.868 176.669 174.700 0.167 0.000 1.040 108 T CA 1.465 63.645 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 0.486 121.063 120.400 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 0.517 0.000 1.035 109 K CA 0.767 57.298 56.287 0.408 0.000 0.982 109 K CB -0.322 32.501 32.500 0.537 0.000 0.795 109 K HN 0.642 nan 8.250 nan 0.000 0.491 110 G N 0.765 109.785 108.800 0.367 0.000 2.167 110 G HA2 -0.171 3.789 3.960 0.000 0.000 0.194 110 G HA3 -0.171 3.789 3.960 0.000 0.000 0.194 110 G C -0.964 174.127 174.900 0.319 0.000 1.027 110 G CA -0.500 44.689 45.100 0.148 0.000 0.717 110 G HN 0.152 nan 8.290 nan 0.000 0.501 111 W N 1.447 122.904 121.300 0.261 0.000 2.362 111 W HA 0.545 5.205 4.660 0.000 0.000 0.316 111 W C -1.681 174.897 176.519 0.097 0.000 1.024 111 W CA -2.649 54.787 57.345 0.150 0.000 1.270 111 W CB 1.416 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 64.060 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 0.935 115.550 114.554 0.103 0.000 2.527 113 T HA -0.263 4.087 4.350 0.000 0.000 0.258 113 T C 2.008 176.732 174.700 0.039 0.000 1.175 113 T CA 1.856 64.002 62.100 0.076 0.000 1.168 113 T CB -1.921 66.975 68.868 0.047 0.000 0.860 113 T HN 0.571 nan 8.240 nan 0.000 0.429 114 G N 0.200 109.015 108.800 0.025 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 1.578 176.461 174.900 -0.029 0.000 1.151 114 G CA 0.839 45.925 45.100 -0.022 0.000 0.800 114 G HN 0.616 nan 8.290 nan 0.000 0.523 115 S N -0.839 114.892 115.700 0.051 0.000 2.362 115 S HA 0.063 4.533 4.470 0.000 0.000 0.221 115 S C 1.109 175.768 174.600 0.098 0.000 1.032 115 S CA 0.218 58.513 58.200 0.158 0.000 0.973 115 S CB 0.010 63.393 63.200 0.305 0.000 0.849 115 S HN 0.001 nan 8.310 nan 0.000 0.465 116 V N 2.510 122.372 119.914 -0.087 0.000 2.465 116 V HA 0.399 4.519 4.120 0.000 0.000 0.279 116 V C -1.066 174.862 176.094 -0.278 0.000 1.045 116 V CA -0.544 61.617 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 3.873 124.043 120.300 -0.216 0.000 2.409 117 Y HA 0.646 5.196 4.550 0.000 0.000 0.339 117 Y C -0.411 175.286 175.900 -0.338 0.000 1.033 117 Y CA -1.222 56.808 58.100 -0.116 0.000 1.094 117 Y CB 1.574 40.027 38.460 -0.011 0.000 1.210 117 Y HN 0.491 nan 8.280 nan 0.000 0.456 118 F N 3.075 123.050 119.950 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 -1.264 56.769 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 0.312 4.632 4.320 0.000 0.000 0.270 119 K C -0.152 176.148 176.600 -0.499 0.000 1.002 119 K CA -0.466 55.636 56.287 -0.308 0.000 0.868 119 K CB 1.195 33.457 32.500 -0.396 0.000 1.093 119 K HN 0.598 nan 8.250 nan 0.000 0.454 120 E N 3.235 123.209 120.200 -0.376 0.000 1.993 120 E HA 0.081 4.431 4.350 0.000 0.000 0.271 120 E C -0.652 175.873 176.600 -0.125 0.000 1.008 120 E CA -0.602 55.534 56.400 -0.440 0.000 0.814 120 E CB 0.113 29.703 29.700 -0.183 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.161 120.396 120.300 -0.107 0.000 2.316 121 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 121 Y C 1.291 177.208 175.900 0.028 0.000 1.083 121 Y CA -0.780 57.347 58.100 0.046 0.000 1.206 121 Y CB 0.787 39.303 38.460 0.093 0.000 1.195 121 Y HN 0.249 nan 8.280 nan 0.000 0.497 122 T N -1.434 113.192 114.554 0.120 0.000 3.100 122 T HA 0.118 4.468 4.350 0.000 0.000 0.253 122 T C -0.268 174.506 174.700 0.124 0.000 1.118 122 T CA 0.430 62.541 62.100 0.018 0.000 1.058 122 T CB -0.411 68.478 68.868 0.036 0.000 0.953 122 T HN 0.827 nan 8.240 nan 0.000 0.515 123 D N -0.519 120.084 120.400 0.338 0.000 2.609 123 D HA 0.282 4.922 4.640 0.000 0.000 0.239 123 D C 0.670 177.231 176.300 0.435 0.000 1.229 123 D CA -1.097 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 0.620 121.370 120.570 0.300 0.000 2.394 124 I HA -0.167 4.003 4.170 0.000 0.000 0.251 124 I C 2.396 178.599 176.117 0.144 0.000 1.136 124 I CA 1.466 62.865 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 -0.193 122.703 122.820 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 2.019 54.102 52.037 0.076 0.000 0.614 125 A CB -0.706 18.333 19.000 0.064 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.417 114.357 115.700 0.123 0.000 2.368 126 S HA -0.136 4.334 4.470 0.000 0.000 0.224 126 S C 1.795 176.460 174.600 0.109 0.000 1.029 126 S CA 1.479 59.744 58.200 0.108 0.000 0.988 126 S CB -0.548 62.735 63.200 0.138 0.000 0.838 126 S HN 0.587 nan 8.310 nan 0.000 0.462 127 F N 3.180 123.141 119.950 0.018 0.000 2.126 127 F HA -0.137 4.390 4.527 0.000 0.000 0.299 127 F C 2.503 178.230 175.800 -0.121 0.000 1.096 127 F CA 2.059 60.019 58.000 -0.067 0.000 1.255 127 F CB -0.989 37.823 39.000 -0.314 0.000 0.997 127 F HN 0.387 nan 8.300 nan 0.000 0.479 128 S N -0.249 115.319 115.700 -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 1.468 59.480 58.200 -0.312 0.000 0.993 128 S CB -1.380 61.751 63.200 -0.115 0.000 0.808 128 S HN 0.252 nan 8.310 nan 0.000 0.478 129 V N 2.445 122.246 119.914 -0.188 0.000 2.232 129 V HA -0.077 4.043 4.120 0.000 0.000 0.239 129 V C 2.567 178.557 176.094 -0.172 0.000 1.040 129 V CA 2.001 64.213 62.300 -0.147 0.000 0.996 129 V CB -0.873 30.905 31.823 -0.075 0.000 0.638 129 V HN 0.467 nan 8.190 nan 0.000 0.453 130 D N 0.480 120.803 120.400 -0.128 0.000 2.363 130 D HA -0.014 4.626 4.640 0.000 0.000 0.220 130 D C -1.382 174.857 176.300 -0.102 0.000 0.994 130 D CA -0.423 53.530 54.000 -0.078 0.000 0.890 130 D CB -0.827 39.971 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 0.293 63.142 63.100 -0.418 0.000 0.945 131 P CB -1.232 29.879 31.700 -0.981 0.000 1.664 132 Q N 1.149 120.896 119.800 -0.088 0.000 2.344 132 Q HA 0.239 4.579 4.340 0.000 0.000 0.253 132 Q C 0.315 176.351 176.000 0.060 0.000 1.050 132 Q CA -0.504 55.285 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 0.407 nan 8.270 nan 0.000 0.443 133 L N 3.246 124.478 121.223 0.015 0.000 2.562 133 L HA -0.104 4.236 4.340 0.000 0.000 0.271 133 L C 0.780 177.750 176.870 0.166 0.000 1.167 133 L CA 0.148 55.041 54.840 0.088 0.000 0.917 133 L CB -0.128 41.926 42.059 -0.007 0.000 1.187 133 L HN 0.749 nan 8.230 nan 0.000 0.482 134 Y N 4.620 125.008 120.300 0.146 0.000 2.347 134 Y HA -0.013 4.537 4.550 0.000 0.000 0.294 134 Y C 1.431 177.300 175.900 -0.053 0.000 1.117 134 Y CA -0.151 57.957 58.100 0.014 0.000 1.184 134 Y CB 0.413 38.856 38.460 -0.029 0.000 1.047 134 Y HN 0.707 nan 8.280 nan 0.000 0.546 135 c N -0.175 118.397 118.600 -0.047 0.000 2.407 135 c HA 0.389 4.959 4.570 0.000 0.000 0.366 135 c C 1.580 175.632 174.090 -0.063 0.000 1.213 135 c CA -0.749 55.492 56.329 -0.146 0.000 2.011 135 c CB 1.199 43.720 42.510 0.018 0.000 2.306 135 c HN 0.441 nan 8.230 nan 0.000 0.527 136 D N 0.161 120.528 120.400 -0.056 0.000 2.126 136 D HA -0.096 4.544 4.640 0.000 0.000 0.190 136 D C -0.025 176.133 176.300 -0.236 0.000 1.001 136 D CA 2.138 56.064 54.000 -0.123 0.000 0.841 136 D CB -0.294 40.498 40.800 -0.014 0.000 0.949 136 D HN 0.755 nan 8.370 nan 0.000 0.446 137 Y N 0.349 120.684 120.300 0.058 0.000 2.341 137 Y HA 0.359 4.909 4.550 0.000 0.000 0.338 137 Y C 0.275 176.223 175.900 0.081 0.000 0.965 137 Y CA -0.779 57.359 58.100 0.064 0.000 1.108 137 Y CB 1.185 39.686 38.460 0.068 0.000 1.180 137 Y HN -0.238 nan 8.280 nan 0.000 0.458 138 N N 2.559 121.400 118.700 0.235 0.000 2.407 138 N HA 0.417 5.157 4.740 0.000 0.000 0.277 138 N C -1.657 174.003 175.510 0.250 0.000 0.995 138 N CA -0.495 52.731 53.050 0.292 0.000 0.903 138 N CB 3.009 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 2.851 122.930 119.914 0.275 0.000 2.407 139 V HA 0.397 4.517 4.120 0.000 0.000 0.291 139 V C -0.830 175.437 176.094 0.288 0.000 1.018 139 V CA -0.581 61.848 62.300 0.214 0.000 0.842 139 V CB 1.460 33.370 31.823 0.146 0.000 0.996 139 V HN 0.350 nan 8.190 nan 0.000 0.426 140 V N 8.334 128.386 119.914 0.230 0.000 2.394 140 V HA 0.566 4.686 4.120 0.000 0.000 0.282 140 V C -0.568 175.627 176.094 0.169 0.000 1.031 140 V CA -0.575 61.850 62.300 0.208 0.000 0.881 140 V CB 1.576 33.423 31.823 0.041 0.000 0.982 140 V HN 0.831 nan 8.190 nan 0.000 0.451 141 L N 8.060 129.431 121.223 0.246 0.000 2.265 141 L HA 0.552 4.892 4.340 0.000 0.000 0.288 141 L C 0.087 177.161 176.870 0.340 0.000 1.058 141 L CA 0.558 55.565 54.840 0.279 0.000 0.809 141 L CB 1.118 43.373 42.059 0.328 0.000 1.179 141 L HN 0.616 nan 8.230 nan 0.000 0.429 142 M N 4.388 124.147 119.600 0.265 0.000 2.134 142 M HA 0.345 4.825 4.480 0.000 0.000 0.310 142 M C -0.359 176.096 176.300 0.257 0.000 0.966 142 M CA -0.527 54.928 55.300 0.258 0.000 0.922 142 M CB 1.835 34.514 32.600 0.132 0.000 1.537 142 M HN 0.352 nan 8.290 nan 0.000 0.424 143 K N 3.876 124.462 120.400 0.311 0.000 2.240 143 K HA 0.250 4.570 4.320 0.000 0.000 0.271 143 K C -1.106 175.608 176.600 0.190 0.000 1.018 143 K CA -0.407 56.008 56.287 0.214 0.000 0.874 143 K CB 1.057 33.700 32.500 0.238 0.000 1.098 143 K HN 0.789 nan 8.250 nan 0.000 0.458 144 Y N 4.468 124.760 120.300 -0.014 0.000 2.852 144 Y HA -0.133 4.417 4.550 0.000 0.000 0.343 144 Y C -0.824 175.047 175.900 -0.047 0.000 1.280 144 Y CA 0.046 58.130 58.100 -0.026 0.000 1.604 144 Y CB 0.467 38.901 38.460 -0.042 0.000 1.216 144 Y HN 0.478 nan 8.280 nan 0.000 0.541 145 D N 6.150 126.907 120.400 0.596 0.000 2.454 145 D HA 0.270 4.910 4.640 0.000 0.000 0.247 145 D C 0.515 177.015 176.300 0.332 0.000 1.129 145 D CA -0.104 54.118 54.000 0.370 0.000 0.877 145 D CB 1.731 42.639 40.800 0.179 0.000 1.082 145 D HN 0.740 nan 8.370 nan 0.000 0.537 146 A N 1.542 124.713 122.820 0.585 0.000 2.067 146 A HA -0.100 4.220 4.320 0.000 0.000 0.219 146 A C 1.867 179.501 177.584 0.083 0.000 1.158 146 A CA 1.233 53.452 52.037 0.304 0.000 0.661 146 A CB -0.079 19.258 19.000 0.563 0.000 0.801 146 A HN 0.443 nan 8.150 nan 0.000 0.452 147 T N -0.057 114.554 114.554 0.095 0.000 3.014 147 T HA 0.131 4.481 4.350 0.000 0.000 0.263 147 T C 1.275 175.993 174.700 0.031 0.000 1.078 147 T CA 0.650 62.780 62.100 0.050 0.000 1.135 147 T CB -0.165 68.734 68.868 0.052 0.000 0.895 147 T HN 0.365 nan 8.240 nan 0.000 0.480 148 L N 1.306 122.552 121.223 0.038 0.000 2.629 148 L HA 0.220 4.560 4.340 0.000 0.000 0.230 148 L C 2.429 179.298 176.870 -0.001 0.000 1.151 148 L CA 0.068 54.926 54.840 0.029 0.000 0.924 148 L CB -0.462 41.631 42.059 0.057 0.000 1.137 148 L HN 0.281 nan 8.230 nan 0.000 0.457 149 Q N 1.044 120.819 119.800 -0.042 0.000 2.047 149 Q HA -0.299 4.041 4.340 0.000 0.000 0.211 149 Q C 2.178 178.152 176.000 -0.042 0.000 1.005 149 Q CA 2.218 57.973 55.803 -0.081 0.000 0.866 149 Q CB -0.126 28.540 28.738 -0.120 0.000 0.938 149 Q HN 0.476 nan 8.270 nan 0.000 0.414 150 L N 1.009 122.217 121.223 -0.025 0.000 2.201 150 L HA -0.153 4.187 4.340 0.000 0.000 0.212 150 L C 1.422 178.290 176.870 -0.003 0.000 1.105 150 L CA 1.752 56.584 54.840 -0.012 0.000 0.775 150 L CB -0.301 41.754 42.059 -0.005 0.000 0.913 150 L HN 0.236 nan 8.230 nan 0.000 0.440 151 D N -0.766 119.635 120.400 0.003 0.000 2.144 151 D HA -0.199 4.441 4.640 0.000 0.000 0.200 151 D C 2.218 178.525 176.300 0.013 0.000 0.978 151 D CA 1.607 55.613 54.000 0.011 0.000 0.833 151 D CB -0.137 40.678 40.800 0.025 0.000 0.961 151 D HN 0.404 nan 8.370 nan 0.000 0.470 152 M N 0.437 120.046 119.600 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 1.001 56.313 55.300 0.020 0.000 1.122 152 M CB -0.170 32.434 32.600 0.008 0.000 1.365 152 M HN -0.111 nan 8.290 nan 0.000 0.411 153 S N 0.513 116.215 115.700 0.003 0.000 2.356 153 S HA -0.130 4.340 4.470 0.000 0.000 0.223 153 S C 1.716 176.327 174.600 0.018 0.000 1.032 153 S CA 1.270 59.475 58.200 0.008 0.000 1.005 153 S CB -0.418 62.782 63.200 0.000 0.000 0.867 153 S HN 0.500 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 2.080 178.664 176.600 -0.027 0.000 0.984 154 E CA 0.783 57.176 56.400 -0.012 0.000 0.806 154 E CB -0.264 29.419 29.700 -0.028 0.000 0.750 154 E HN 0.271 nan 8.360 nan 0.000 0.458 155 L N 0.988 122.200 121.223 -0.018 0.000 2.109 155 L HA -0.056 4.284 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 1.598 56.420 54.840 -0.030 0.000 0.760 155 L CB -0.420 41.650 42.059 0.018 0.000 0.910 155 L HN 0.014 nan 8.230 nan 0.000 0.437 156 A N -0.772 122.073 122.820 0.042 0.000 1.858 156 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 1.190 156 A CA 1.791 53.865 52.037 0.062 0.000 0.617 156 A CB -1.045 17.986 19.000 0.052 0.000 0.827 156 A HN 0.508 nan 8.150 nan 0.000 0.443 157 D N -0.304 120.156 120.400 0.100 0.000 2.190 157 D HA -0.143 4.497 4.640 0.000 0.000 0.200 157 D C 1.732 178.246 176.300 0.357 0.000 0.992 157 D CA 1.248 55.364 54.000 0.194 0.000 0.854 157 D CB -0.168 40.743 40.800 0.185 0.000 0.936 157 D HN 0.468 nan 8.370 nan 0.000 0.462 158 L N -0.510 120.819 121.223 0.176 0.000 2.102 158 L HA 0.022 4.362 4.340 0.000 0.000 0.202 158 L C 2.538 179.515 176.870 0.179 0.000 1.076 158 L CA 0.447 55.366 54.840 0.133 0.000 0.761 158 L CB -0.155 41.799 42.059 -0.175 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.310 120.298 120.570 0.063 0.000 2.193 159 I HA -0.272 3.898 4.170 0.000 0.000 0.240 159 I C 2.288 178.446 176.117 0.069 0.000 1.084 159 I CA 1.223 62.544 61.300 0.035 0.000 1.365 159 I CB -0.175 37.831 38.000 0.010 0.000 1.064 159 I HN 0.185 nan 8.210 nan 0.000 0.410 160 L N 0.292 121.561 121.223 0.078 0.000 2.353 160 L HA -0.143 4.197 4.340 0.000 0.000 0.220 160 L C 0.421 177.308 176.870 0.029 0.000 1.133 160 L CA 1.031 55.903 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 -1.134 117.599 118.700 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 52.265 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 0.658 120.700 120.200 -0.262 0.000 2.146 162 E HA 0.287 4.638 4.350 0.000 0.000 0.282 162 E C -1.781 174.639 176.600 -0.299 0.000 0.989 162 E CA -0.293 56.000 56.400 -0.179 0.000 0.799 162 E CB 0.444 30.053 29.700 -0.151 0.000 1.088 162 E HN 0.324 nan 8.360 nan 0.000 0.397 163 W N 4.026 125.302 121.300 -0.040 0.000 2.761 163 W HA 0.542 5.202 4.660 0.000 0.000 0.340 163 W C -1.127 175.371 176.519 -0.035 0.000 1.072 163 W CA -0.984 56.339 57.345 -0.037 0.000 1.215 163 W CB 1.440 30.876 29.460 -0.040 0.000 1.420 163 W HN 0.361 nan 8.180 nan 0.000 0.519 164 L N 3.875 125.248 121.223 0.250 0.000 2.376 164 L HA 0.732 5.072 4.340 0.000 0.000 0.275 164 L C -1.050 175.911 176.870 0.151 0.000 0.987 164 L CA -0.340 54.577 54.840 0.128 0.000 0.828 164 L CB 0.758 42.848 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 0.088 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 44.614 42.510 0.012 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.185 119.874 118.700 -0.018 0.000 2.405 166 N HA 0.631 5.371 4.740 0.000 0.000 0.285 166 N C -3.090 172.376 175.510 -0.072 0.000 1.262 166 N CA -0.869 52.156 53.050 -0.042 0.000 0.773 166 N CB 2.075 40.536 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 -0.984 176.242 177.300 -0.124 0.000 1.261 167 P CA -0.280 62.765 63.100 -0.091 0.000 0.821 167 P CB 1.282 32.945 31.700 -0.062 0.000 1.013 168 M N 1.581 121.087 119.600 -0.158 0.000 2.383 168 M HA 0.278 4.758 4.480 0.000 0.000 0.325 168 M C -0.043 176.242 176.300 -0.024 0.000 1.092 168 M CA -0.394 54.792 55.300 -0.189 0.000 0.961 168 M CB 1.911 34.202 32.600 -0.514 0.000 1.672 168 M HN 0.219 nan 8.290 nan 0.000 0.438 169 D N 3.583 124.039 120.400 0.093 0.000 2.485 169 D HA 0.301 4.941 4.640 0.000 0.000 0.229 169 D C 0.807 177.232 176.300 0.208 0.000 1.101 169 D CA -0.132 53.950 54.000 0.137 0.000 0.906 169 D CB 0.611 41.510 40.800 0.164 0.000 1.019 169 D HN 0.622 nan 8.370 nan 0.000 0.516 170 I N 1.420 122.093 120.570 0.171 0.000 2.315 170 I HA -0.296 3.874 4.170 0.000 0.000 0.251 170 I C 2.063 178.207 176.117 0.045 0.000 1.125 170 I CA 0.933 62.305 61.300 0.121 0.000 1.392 170 I CB -0.079 37.964 38.000 0.071 0.000 1.065 170 I HN 0.307 nan 8.210 nan 0.000 0.424 171 T N 1.222 115.803 114.554 0.044 0.000 2.614 171 T HA -0.080 4.270 4.350 0.000 0.000 0.263 171 T C 1.703 176.387 174.700 -0.028 0.000 1.055 171 T CA 1.101 63.205 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 -0.912 120.299 121.223 -0.021 0.000 2.509 172 L HA 0.319 4.659 4.340 0.000 0.000 0.222 172 L C -0.423 176.127 176.870 -0.532 0.000 1.123 172 L CA 0.816 55.501 54.840 -0.259 0.000 0.856 172 L CB -0.995 40.934 42.059 -0.217 0.000 0.985 172 L HN 0.344 nan 8.230 nan 0.000 0.456 173 Y N -0.889 119.437 120.300 0.043 0.000 2.399 173 Y HA 0.327 4.877 4.550 0.000 0.000 0.327 173 Y C -0.310 175.561 175.900 -0.048 0.000 1.111 173 Y CA -1.709 56.398 58.100 0.012 0.000 1.047 173 Y CB 1.065 39.526 38.460 0.002 0.000 1.259 173 Y HN 0.052 nan 8.280 nan 0.000 0.434 174 Y N 2.446 122.743 120.300 -0.004 0.000 2.350 174 Y HA 0.671 5.221 4.550 0.000 0.000 0.340 174 Y C -0.803 175.020 175.900 -0.130 0.000 1.006 174 Y CA -1.576 56.403 58.100 -0.201 0.000 1.166 174 Y CB 0.119 38.516 38.460 -0.104 0.000 1.168 174 Y HN 0.508 nan 8.280 nan 0.000 0.502 175 Y N 1.335 121.667 120.300 0.054 0.000 2.534 175 Y HA 0.710 5.260 4.550 0.000 0.000 0.338 175 Y C -0.323 175.688 175.900 0.184 0.000 1.279 175 Y CA -1.548 56.567 58.100 0.025 0.000 1.436 175 Y CB 0.578 39.032 38.460 -0.010 0.000 1.573 175 Y HN 0.653 nan 8.280 nan 0.000 0.567 176 Q N -0.759 119.295 119.800 0.424 0.000 2.353 176 Q HA 0.433 4.773 4.340 0.000 0.000 0.275 176 Q C -2.001 174.118 176.000 0.198 0.000 1.029 176 Q CA -1.031 54.900 55.803 0.212 0.000 0.848 176 Q CB 2.066 30.834 28.738 0.050 0.000 1.390 176 Q HN 0.727 nan 8.270 nan 0.000 0.401 177 Q N 0.927 120.720 119.800 -0.013 0.000 2.230 177 Q HA 0.365 4.705 4.340 0.000 0.000 0.248 177 Q C -0.082 175.890 176.000 -0.046 0.000 0.915 177 Q CA -0.058 55.701 55.803 -0.072 0.000 0.900 177 Q CB 1.700 30.256 28.738 -0.304 0.000 1.229 177 Q HN 0.832 nan 8.270 nan 0.000 0.439 178 T N -0.304 114.237 114.554 -0.022 0.000 3.004 178 T HA 0.007 4.357 4.350 0.000 0.000 0.243 178 T C 0.066 174.749 174.700 -0.028 0.000 1.020 178 T CA 0.652 62.742 62.100 -0.017 0.000 1.145 178 T CB 0.188 69.055 68.868 -0.002 0.000 0.876 178 T HN 0.698 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 0.446 176.721 176.300 -0.042 0.000 1.102 179 D CA -0.575 53.405 54.000 -0.034 0.000 1.108 179 D CB 1.141 41.924 40.800 -0.029 0.000 1.444 179 D HN 0.265 nan 8.370 nan 0.000 0.568 180 E N -0.601 119.575 120.200 -0.039 0.000 2.510 180 E HA -0.046 4.304 4.350 0.000 0.000 0.202 180 E C 0.618 177.194 176.600 -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 0.434 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 0.313 177.899 177.584 0.004 0.000 1.221 181 A CA -0.461 51.550 52.037 -0.044 0.000 0.946 181 A CB 0.265 19.219 19.000 -0.076 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.565 120.267 118.700 0.003 0.000 2.457 182 N HA 0.318 5.058 4.740 0.000 0.000 0.250 182 N C -0.987 174.515 175.510 -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 0.419 4.739 4.320 0.000 0.000 0.247 183 K C -0.833 175.832 176.600 0.109 0.000 0.973 183 K CA -0.512 55.780 56.287 0.008 0.000 0.828 183 K CB 1.588 34.177 32.500 0.149 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.825 124.121 121.300 -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 56.349 57.345 -0.062 0.000 1.403 184 W CB -0.310 29.139 29.460 -0.017 0.000 1.226 184 W HN 0.282 nan 8.180 nan 0.000 0.391 185 I N 4.358 124.934 120.570 0.011 0.000 2.297 185 I HA 0.147 4.317 4.170 0.000 0.000 0.291 185 I C 0.428 176.484 176.117 -0.102 0.000 1.033 185 I CA -0.094 61.120 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 7.840 123.504 115.700 -0.060 0.000 2.532 186 S HA 0.907 5.377 4.470 0.000 0.000 0.301 186 S C -0.457 174.104 174.600 -0.065 0.000 1.083 186 S CA -0.869 57.301 58.200 -0.051 0.000 1.025 186 S CB 2.401 65.598 63.200 -0.005 0.000 1.056 186 S HN 0.712 nan 8.310 nan 0.000 0.494 187 M N 0.678 120.238 119.600 -0.066 0.000 2.490 187 M HA 0.785 5.265 4.480 0.000 0.000 0.286 187 M C -0.700 175.571 176.300 -0.050 0.000 1.185 187 M CA -0.317 54.944 55.300 -0.065 0.000 0.912 187 M CB 1.492 34.033 32.600 -0.097 0.000 1.744 187 M HN 1.132 nan 8.290 nan 0.000 0.494 188 G N 1.138 109.916 108.800 -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 45.111 45.100 -0.026 0.000 0.893 188 G HN 0.749 nan 8.290 nan 0.000 0.485 189 S N -0.637 115.058 115.700 -0.008 0.000 2.365 189 S HA 0.104 4.574 4.470 0.000 0.000 0.221 189 S C 1.300 175.902 174.600 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 1.419 nan 8.310 nan 0.000 0.427 190 S N -0.531 115.169 115.700 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 0.853 64.055 63.200 0.004 0.000 1.079 190 S HN 0.422 nan 8.310 nan 0.000 0.479 191 c N 5.068 123.670 118.600 0.004 0.000 2.256 191 c HA 0.684 5.254 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 0.017 56.350 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 7.015 121.580 114.554 0.017 0.000 2.864 192 T HA 0.453 4.803 4.350 0.000 0.000 0.310 192 T C -0.368 174.353 174.700 0.036 0.000 1.040 192 T CA -0.059 62.056 62.100 0.024 0.000 0.977 192 T CB 0.326 69.202 68.868 0.013 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.447 124.054 120.570 0.061 0.000 2.339 193 I HA 0.404 4.574 4.170 0.000 0.000 0.290 193 I C 0.195 176.383 176.117 0.118 0.000 0.994 193 I CA -0.793 60.563 61.300 0.094 0.000 1.191 193 I CB 1.275 39.355 38.000 0.134 0.000 1.343 193 I HN 0.275 nan 8.210 nan 0.000 0.458 194 K N 5.394 125.875 120.400 0.134 0.000 2.221 194 K HA 0.763 5.083 4.320 0.000 0.000 0.258 194 K C -1.081 175.712 176.600 0.323 0.000 0.944 194 K CA -0.765 55.642 56.287 0.200 0.000 0.823 194 K CB 3.027 35.628 32.500 0.169 0.000 1.113 194 K HN 0.268 nan 8.250 nan 0.000 0.431 195 V N 1.323 121.398 119.914 0.267 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.105 174.875 176.094 -0.190 0.000 1.084 195 V CA -0.811 61.581 62.300 0.153 0.000 0.963 195 V CB 1.992 33.894 31.823 0.131 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.544 124.897 118.600 -0.412 0.000 2.660 196 c HA 0.552 5.122 4.570 0.000 0.000 0.336 196 c C -2.761 171.086 174.090 -0.405 0.000 1.058 196 c CA -1.866 54.050 56.329 -0.687 0.000 1.368 196 c CB 1.124 42.752 42.510 -1.469 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 -0.961 176.298 177.300 -0.070 0.000 1.205 197 P CA 0.532 63.512 63.100 -0.200 0.000 0.765 197 P CB 0.719 32.278 31.700 -0.236 0.000 0.828 198 L N 3.528 124.788 121.223 0.061 0.000 2.317 198 L HA 0.391 4.731 4.340 0.000 0.000 0.281 198 L C 1.342 178.223 176.870 0.019 0.000 1.024 198 L CA -0.947 53.867 54.840 -0.043 0.000 0.810 198 L CB 1.116 43.074 42.059 -0.169 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.108 118.581 118.700 -0.018 0.000 2.364 199 N HA 0.040 4.780 4.740 0.000 0.000 0.264 199 N C 0.573 176.097 175.510 0.023 0.000 1.263 199 N CA -0.164 52.890 53.050 0.008 0.000 0.959 199 N CB 0.660 39.141 38.487 -0.010 0.000 1.204 199 N HN 0.645 nan 8.380 nan 0.000 0.550 200 T N -2.583 111.991 114.554 0.034 0.000 3.541 200 T HA -0.005 4.345 4.350 0.000 0.000 0.255 200 T C 0.545 175.268 174.700 0.039 0.000 1.158 200 T CA 0.537 62.666 62.100 0.048 0.000 1.000 200 T CB -0.274 68.619 68.868 0.041 0.000 1.008 200 T HN 0.462 nan 8.240 nan 0.000 0.568 201 Q N -0.170 119.639 119.800 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 0.278 56.082 55.803 0.001 0.000 0.967 201 Q CB 0.753 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 0.489 114.998 114.554 -0.075 0.000 4.897 202 T HA -0.135 4.215 4.350 0.000 0.000 0.293 202 T C -0.367 174.208 174.700 -0.208 0.000 1.495 202 T CA 0.234 62.198 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 1.119 122.258 121.223 -0.140 0.000 2.331 203 L HA 0.778 5.118 4.340 0.000 0.000 0.275 203 L C 1.240 178.032 176.870 -0.130 0.000 1.022 203 L CA -0.073 54.698 54.840 -0.115 0.000 0.812 203 L CB 0.866 42.883 42.059 -0.070 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.698 110.419 108.800 -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 -0.568 174.263 174.900 -0.116 0.000 1.216 204 G CA -0.155 44.852 45.100 -0.156 0.000 0.854 204 G HN 0.635 nan 8.290 nan 0.000 0.572 205 I N 0.803 121.297 120.570 -0.128 0.000 2.563 205 I HA 0.479 4.649 4.170 0.000 0.000 0.276 205 I C 0.822 176.877 176.117 -0.104 0.000 1.074 205 I CA 0.445 61.691 61.300 -0.091 0.000 1.124 205 I CB 0.457 38.417 38.000 -0.066 0.000 1.225 205 I HN 0.992 nan 8.210 nan 0.000 0.482 206 G N 4.786 113.535 108.800 -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 -0.040 45.013 45.100 -0.078 0.000 0.660 206 G HN 1.012 nan 8.290 nan 0.000 0.525 207 c N -1.783 116.745 118.600 -0.121 0.000 3.312 207 c HA 0.779 5.349 4.570 0.000 0.000 0.332 207 c C -0.471 173.554 174.090 -0.108 0.000 1.340 207 c CA -1.692 54.554 56.329 -0.138 0.000 1.265 207 c CB 1.190 43.510 42.510 -0.317 0.000 1.563 207 c HN 0.527 nan 8.230 nan 0.000 0.471 208 L N 2.279 123.482 121.223 -0.034 0.000 2.276 208 L HA 0.425 4.765 4.340 0.000 0.000 0.286 208 L C 1.673 178.586 176.870 0.072 0.000 1.024 208 L CA 0.032 54.875 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 -2.747 111.809 114.554 0.003 0.000 3.093 209 T HA -0.156 4.194 4.350 0.000 0.000 0.270 209 T C 1.298 176.086 174.700 0.147 0.000 1.170 209 T CA 1.585 63.726 62.100 0.068 0.000 1.072 209 T CB -0.405 68.433 68.868 -0.049 0.000 0.863 209 T HN 0.646 nan 8.240 nan 0.000 0.562 210 T N 0.527 115.147 114.554 0.111 0.000 3.033 210 T HA 0.111 4.461 4.350 0.000 0.000 0.248 210 T C 0.359 175.091 174.700 0.053 0.000 1.040 210 T CA 0.247 62.384 62.100 0.062 0.000 1.133 210 T CB 0.063 68.946 68.868 0.026 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.899 122.357 120.400 0.096 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.052 177.395 176.300 0.071 0.000 1.088 211 D CA -0.253 53.773 54.000 0.042 0.000 0.854 211 D CB 1.461 42.283 40.800 0.036 0.000 1.076 211 D HN 0.150 nan 8.370 nan 0.000 0.533 212 T N 0.637 115.063 114.554 -0.212 0.000 3.139 212 T HA -0.018 4.332 4.350 0.000 0.000 0.267 212 T C 1.493 176.123 174.700 -0.116 0.000 1.164 212 T CA 0.632 62.385 62.100 -0.578 0.000 1.075 212 T CB -0.007 68.399 68.868 -0.770 0.000 0.904 212 T HN 0.289 nan 8.240 nan 0.000 0.540 213 A N 1.726 124.547 122.820 0.002 0.000 2.208 213 A HA 0.159 4.479 4.320 0.000 0.000 0.209 213 A C 2.382 180.025 177.584 0.099 0.000 1.161 213 A CA 0.987 53.044 52.037 0.033 0.000 0.782 213 A CB -0.635 18.373 19.000 0.012 0.000 0.816 213 A HN 0.676 nan 8.150 nan 0.000 0.477 214 T N -4.063 110.608 114.554 0.195 0.000 3.054 214 T HA 0.363 4.713 4.350 0.000 0.000 0.255 214 T C 0.309 175.132 174.700 0.204 0.000 1.035 214 T CA -0.459 61.739 62.100 0.163 0.000 0.941 214 T CB -0.415 68.522 68.868 0.114 0.000 1.026 214 T HN 0.010 nan 8.240 nan 0.000 0.533 215 F N 2.949 122.884 119.950 -0.025 0.000 2.472 215 F HA 0.433 4.960 4.527 0.000 0.000 0.312 215 F C 0.856 176.643 175.800 -0.022 0.000 1.256 215 F CA -0.985 56.998 58.000 -0.027 0.000 1.275 215 F CB 0.385 39.372 39.000 -0.022 0.000 1.228 215 F HN 0.062 nan 8.300 nan 0.000 0.567 216 E N 0.719 120.985 120.200 0.109 0.000 2.129 216 E HA 0.154 4.504 4.350 0.000 0.000 0.268 216 E C -0.885 175.772 176.600 0.094 0.000 0.900 216 E CA -0.563 55.870 56.400 0.056 0.000 0.755 216 E CB 1.237 30.927 29.700 -0.018 0.000 1.117 216 E HN 0.497 nan 8.360 nan 0.000 0.410 217 E N 1.927 122.177 120.200 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 0.662 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 1.349 121.311 119.914 0.081 0.000 3.253 218 V HA 0.686 4.806 4.120 0.000 0.000 0.320 218 V C -0.110 176.025 176.094 0.070 0.000 1.442 218 V CA 0.209 62.553 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 -0.296 122.561 122.820 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 -0.015 52.053 52.037 0.051 0.000 0.911 219 A CB 0.796 19.833 19.000 0.061 0.000 1.376 219 A HN 0.229 nan 8.150 nan 0.000 0.392 220 T N 2.292 116.865 114.554 0.031 0.000 3.053 220 T HA 0.589 4.939 4.350 0.000 0.000 0.363 220 T C 0.540 175.252 174.700 0.020 0.000 1.239 220 T CA 0.737 62.852 62.100 0.025 0.000 1.071 220 T CB 0.640 69.521 68.868 0.022 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.594 125.425 122.820 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 0.343 52.388 52.037 0.014 0.000 0.731 221 A CB -1.354 17.653 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 0.847 177.449 176.600 0.004 0.000 1.051 222 E CA -0.676 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 -0.076 176.507 176.600 -0.029 0.000 1.038 223 K CA 0.078 56.361 56.287 -0.006 0.000 1.023 223 K CB 0.453 32.958 32.500 0.008 0.000 0.840 223 K HN 0.145 nan 8.250 nan 0.000 0.519 224 L N 0.216 121.420 121.223 -0.033 0.000 2.588 224 L HA 0.350 4.690 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 2.268 44.279 42.059 -0.081 0.000 1.318 224 L HN -0.327 nan 8.230 nan 0.000 0.409 225 V N 6.308 126.191 119.914 -0.051 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.494 175.579 176.094 -0.035 0.000 1.071 225 V CA -0.331 61.954 62.300 -0.024 0.000 0.894 225 V CB 2.093 33.924 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 0.320 4.490 4.170 0.000 0.000 0.283 226 I C 0.306 176.434 176.117 0.019 0.000 1.058 226 I CA -0.089 61.188 61.300 -0.038 0.000 1.202 226 I CB 1.501 39.463 38.000 -0.063 0.000 1.386 226 I HN 0.573 nan 8.210 nan 0.000 0.475 227 T N 3.472 118.070 114.554 0.073 0.000 2.889 227 T HA 0.204 4.554 4.350 0.000 0.000 0.291 227 T C -0.321 174.349 174.700 -0.050 0.000 0.995 227 T CA -0.517 61.635 62.100 0.086 0.000 1.092 227 T CB 1.592 70.616 68.868 0.260 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 -0.956 175.249 176.300 -0.158 0.000 1.168 228 D CA -0.450 53.448 54.000 -0.170 0.000 0.870 228 D CB 1.915 42.665 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 -0.261 0.000 3.046 229 V HA 0.373 4.493 4.120 0.000 0.000 0.316 229 V C 0.513 176.572 176.094 -0.058 0.000 1.104 229 V CA -1.113 61.138 62.300 -0.082 0.000 1.006 229 V CB 1.773 33.637 31.823 0.069 0.000 1.058 229 V HN 0.400 nan 8.190 nan 0.000 0.440 230 V N 2.345 122.289 119.914 0.050 0.000 2.506 230 V HA -0.036 4.084 4.120 0.000 0.000 0.296 230 V C 0.522 176.603 176.094 -0.022 0.000 1.004 230 V CA 0.405 62.718 62.300 0.022 0.000 1.150 230 V CB -0.648 31.212 31.823 0.062 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.640 125.009 120.400 -0.052 0.000 2.525 231 D HA 0.191 4.831 4.640 0.000 0.000 0.235 231 D C 1.161 177.439 176.300 -0.038 0.000 1.137 231 D CA 1.622 55.584 54.000 -0.064 0.000 0.868 231 D CB 1.009 41.777 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 -0.202 174.697 174.900 -0.001 0.000 1.062 232 G CA 0.002 45.093 45.100 -0.015 0.000 0.815 232 G HN 0.462 nan 8.290 nan 0.000 0.497 233 V N 0.285 120.177 119.914 -0.037 0.000 2.733 233 V HA 0.448 4.568 4.120 0.000 0.000 0.306 233 V C -0.126 175.920 176.094 -0.079 0.000 1.084 233 V CA -1.602 60.706 62.300 0.013 0.000 0.905 233 V CB 1.925 33.831 31.823 0.138 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.351 121.138 118.700 0.146 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 0.784 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 -0.453 174.910 175.328 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 3.133 123.574 120.400 0.068 0.000 2.297 236 K HA 0.186 4.506 4.320 0.000 0.000 0.286 236 K C -0.968 175.696 176.600 0.106 0.000 1.053 236 K CA -0.577 55.737 56.287 0.045 0.000 0.940 236 K CB 0.774 33.317 32.500 0.071 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.421 124.621 121.223 -0.039 0.000 2.334 237 L HA 0.319 4.659 4.340 0.000 0.000 0.275 237 L C -0.980 175.939 176.870 0.082 0.000 1.036 237 L CA 0.032 54.883 54.840 0.017 0.000 0.807 237 L CB 1.650 43.590 42.059 -0.199 0.000 1.231 237 L HN 0.630 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 0.415 5.055 4.640 0.000 0.000 0.265 238 D C -1.199 175.099 176.300 -0.003 0.000 1.229 238 D CA -0.231 53.754 54.000 -0.025 0.000 0.914 238 D CB 0.840 41.502 40.800 -0.230 0.000 1.140 238 D HN 0.248 nan 8.370 nan 0.000 0.516 239 V N 1.473 121.391 119.914 0.005 0.000 3.109 239 V HA 0.472 4.592 4.120 0.000 0.000 0.317 239 V C 1.215 177.302 176.094 -0.012 0.000 1.074 239 V CA -0.710 61.596 62.300 0.011 0.000 1.033 239 V CB 1.717 33.552 31.823 0.020 0.000 1.111 239 V HN 0.651 nan 8.190 nan 0.000 0.458 240 T N -2.452 112.097 114.554 -0.009 0.000 3.540 240 T HA 0.063 4.413 4.350 0.000 0.000 0.269 240 T C 1.268 175.960 174.700 -0.013 0.000 1.481 240 T CA 0.166 62.256 62.100 -0.016 0.000 1.224 240 T CB -0.577 68.283 68.868 -0.013 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.529 114.017 114.554 -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 1.166 63.258 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 2.014 124.826 122.820 -0.014 0.000 1.858 242 A HA -0.049 4.271 4.320 0.000 0.000 0.216 242 A C 2.704 180.281 177.584 -0.011 0.000 1.190 242 A CA 2.352 54.381 52.037 -0.012 0.000 0.617 242 A CB -1.237 17.756 19.000 -0.013 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.191 109.357 114.554 -0.010 0.000 3.040 243 T HA 0.292 4.642 4.350 0.000 0.000 0.250 243 T C 0.318 175.011 174.700 -0.011 0.000 1.058 243 T CA 0.273 62.367 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 0.323 nan 8.240 nan 0.000 0.519 244 c N 0.897 119.490 118.600 -0.013 0.000 2.667 244 c HA 0.814 5.384 4.570 0.000 0.000 0.323 244 c C -0.078 173.999 174.090 -0.022 0.000 1.214 244 c CA -0.490 55.830 56.329 -0.016 0.000 1.721 244 c CB 1.898 44.402 42.510 -0.010 0.000 2.275 244 c HN 0.454 nan 8.230 nan 0.000 0.491 245 T N 2.277 116.813 114.554 -0.031 0.000 2.879 245 T HA 0.529 4.879 4.350 0.000 0.000 0.290 245 T C -1.035 173.633 174.700 -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 4.908 125.440 120.570 -0.064 0.000 2.433 246 I HA 0.668 4.838 4.170 0.000 0.000 0.292 246 I C -0.645 175.383 176.117 -0.147 0.000 1.001 246 I CA -0.933 60.313 61.300 -0.091 0.000 1.119 246 I CB 0.826 38.779 38.000 -0.079 0.000 1.289 246 I HN 0.632 nan 8.210 nan 0.000 0.438 247 R N 4.929 125.345 120.500 -0.141 0.000 2.750 247 R HA 0.382 4.722 4.340 0.000 0.000 0.281 247 R C -1.149 175.079 176.300 -0.121 0.000 0.972 247 R CA -0.887 55.124 56.100 -0.149 0.000 0.912 247 R CB 1.346 31.584 30.300 -0.103 0.000 1.187 247 R HN 0.603 nan 8.270 nan 0.000 0.464 248 N N 2.275 120.896 118.700 -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 -0.479 52.573 53.050 0.004 0.000 0.940 248 N CB 0.604 39.045 38.487 -0.077 0.000 1.180 248 N HN 0.495 nan 8.380 nan 0.000 0.505 249 c N 3.084 121.773 118.600 0.148 0.000 2.376 249 c HA 0.469 5.039 4.570 0.000 0.000 0.335 249 c C 0.075 174.342 174.090 0.294 0.000 1.229 249 c CA -1.062 55.400 56.329 0.222 0.000 1.867 249 c CB 1.043 43.707 42.510 0.257 0.000 2.319 249 c HN 0.530 nan 8.230 nan 0.000 0.515 250 K N 2.179 122.718 120.400 0.231 0.000 2.235 250 K HA 0.369 4.689 4.320 0.000 0.000 0.266 250 K C -0.171 176.443 176.600 0.022 0.000 0.980 250 K CA -0.368 55.990 56.287 0.117 0.000 0.849 250 K CB 2.173 34.700 32.500 0.044 0.000 1.098 250 K HN 0.745 nan 8.250 nan 0.000 0.445 251 K N 3.066 123.352 120.400 -0.191 0.000 2.627 251 K HA 0.490 4.810 4.320 0.000 0.000 0.269 251 K C 0.546 176.897 176.600 -0.415 0.000 1.029 251 K CA -0.250 55.657 56.287 -0.634 0.000 1.026 251 K CB 0.565 32.541 32.500 -0.874 0.000 1.350 251 K HN 0.650 nan 8.250 nan 0.000 0.506 252 L N -4.811 116.129 121.223 -0.472 0.000 1.972 252 L HA 0.257 4.597 4.340 0.000 0.000 0.292 252 L C 0.278 177.001 176.870 -0.245 0.000 0.581 252 L CA -0.714 53.959 54.840 -0.280 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 1.775 110.461 108.800 -0.191 0.000 2.368 253 G HA2 0.462 4.422 3.960 0.000 0.000 0.233 253 G HA3 0.462 4.422 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 0.201 45.214 45.100 -0.145 0.000 0.873 253 G HN 0.468 nan 8.290 nan 0.000 0.539 254 P HA 0.425 nan 4.420 nan 0.000 0.289 254 P C -0.537 176.724 177.300 -0.066 0.000 1.300 254 P CA -0.994 62.046 63.100 -0.099 0.000 0.828 254 P CB 1.297 32.954 31.700 -0.071 0.000 1.235 255 R N 1.188 121.663 120.500 -0.040 0.000 2.343 255 R HA 0.220 4.560 4.340 0.000 0.000 0.320 255 R C -0.029 176.263 176.300 -0.013 0.000 0.956 255 R CA -0.364 55.721 56.100 -0.026 0.000 0.836 255 R CB 1.002 31.297 30.300 -0.009 0.000 1.151 255 R HN 0.427 nan 8.270 nan 0.000 0.450 256 E N 2.520 122.705 120.200 -0.024 0.000 2.303 256 E HA 0.086 4.436 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 0.046 56.437 56.400 -0.015 0.000 1.344 256 E CB 0.143 29.827 29.700 -0.027 0.000 1.299 256 E HN 0.465 nan 8.360 nan 0.000 0.441 257 N N -0.902 117.796 118.700 -0.004 0.000 2.936 257 N HA 0.050 4.790 4.740 0.000 0.000 0.165 257 N C 0.469 176.029 175.510 0.083 0.000 1.621 257 N CA -0.346 52.710 53.050 0.011 0.000 1.214 257 N CB 0.015 38.472 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 0.438 176.589 176.094 0.095 0.000 1.630 258 V CA 1.032 63.386 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 3.188 126.071 122.820 0.106 0.000 3.044 259 A HA 0.533 4.853 4.320 0.000 0.000 0.289 259 A C -0.849 176.792 177.584 0.095 0.000 1.236 259 A CA -0.486 51.608 52.037 0.095 0.000 0.871 259 A CB 0.596 19.659 19.000 0.104 0.000 1.424 259 A HN 0.757 nan 8.150 nan 0.000 0.564 260 V N 2.810 122.774 119.914 0.084 0.000 2.475 260 V HA -0.007 4.113 4.120 0.000 0.000 0.292 260 V C 0.367 176.510 176.094 0.080 0.000 1.003 260 V CA 1.089 63.439 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 0.593 nan 8.190 nan 0.000 0.476 261 I N 5.276 125.903 120.570 0.094 0.000 2.321 261 I HA 0.324 4.494 4.170 0.000 0.000 0.291 261 I C 0.297 176.471 176.117 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 0.085 0.000 1.368 261 I HN 0.613 nan 8.210 nan 0.000 0.466 262 Q N 5.927 125.775 119.800 0.079 0.000 2.296 262 Q HA 0.442 4.782 4.340 0.000 0.000 0.257 262 Q C -1.222 174.829 176.000 0.086 0.000 0.942 262 Q CA -0.614 55.241 55.803 0.088 0.000 0.939 262 Q CB 1.569 30.349 28.738 0.070 0.000 1.198 262 Q HN 0.530 nan 8.270 nan 0.000 0.429 263 V N 3.044 123.019 119.914 0.101 0.000 2.435 263 V HA 0.763 4.883 4.120 0.000 0.000 0.290 263 V C 0.638 176.790 176.094 0.096 0.000 1.030 263 V CA 0.030 62.375 62.300 0.075 0.000 0.881 263 V CB 0.581 32.412 31.823 0.013 0.000 0.983 263 V HN 1.067 nan 8.190 nan 0.000 0.445 264 G N 2.765 111.612 108.800 0.078 0.000 2.796 264 G HA2 0.347 4.307 3.960 0.000 0.000 0.226 264 G HA3 0.347 4.307 3.960 0.000 0.000 0.226 264 G C 0.573 175.590 174.900 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 0.808 175.802 174.900 0.157 0.000 1.322 265 G CA 1.792 47.072 45.100 0.301 0.000 0.967 265 G HN 3.136 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 -1.553 173.095 174.600 0.081 0.000 1.150 266 S CA 0.615 58.869 58.200 0.091 0.000 0.907 266 S CB 2.080 65.322 63.200 0.070 0.000 1.108 266 S HN 1.856 nan 8.310 nan 0.000 0.459 267 D N 1.198 121.627 120.400 0.049 0.000 2.592 267 D HA 0.815 5.455 4.640 0.000 0.000 0.263 267 D C -0.985 175.323 176.300 0.012 0.000 1.132 267 D CA -0.927 53.085 54.000 0.021 0.000 0.996 267 D CB 1.494 42.303 40.800 0.015 0.000 1.442 267 D HN 0.907 nan 8.370 nan 0.000 0.486 268 V N -0.570 119.343 119.914 -0.000 0.000 3.108 268 V HA 0.431 4.551 4.120 0.000 0.000 0.287 268 V C -1.772 174.315 176.094 -0.012 0.000 1.436 268 V CA -0.671 61.628 62.300 -0.002 0.000 1.001 268 V CB 1.950 33.772 31.823 -0.002 0.000 1.141 268 V HN 0.638 nan 8.190 nan 0.000 0.443 269 L N 4.506 125.724 121.223 -0.009 0.000 2.409 269 L HA 0.579 4.919 4.340 0.000 0.000 0.272 269 L C -1.237 175.628 176.870 -0.008 0.000 0.980 269 L CA -0.459 54.373 54.840 -0.013 0.000 0.826 269 L CB 2.038 44.094 42.059 -0.005 0.000 1.268 269 L HN 0.652 nan 8.230 nan 0.000 0.407 270 D N 5.159 125.553 120.400 -0.010 0.000 2.473 270 D HA 0.238 4.878 4.640 0.000 0.000 0.226 270 D C 0.533 176.834 176.300 0.001 0.000 1.089 270 D CA -0.351 53.646 54.000 -0.005 0.000 0.883 270 D CB 1.101 41.897 40.800 -0.007 0.000 1.029 270 D HN 0.566 nan 8.370 nan 0.000 0.517 271 I N 0.935 121.510 120.570 0.008 0.000 3.884 271 I HA 0.185 4.355 4.170 0.000 0.000 0.330 271 I C 0.185 176.317 176.117 0.024 0.000 1.451 271 I CA -0.469 60.843 61.300 0.020 0.000 1.165 271 I CB 0.059 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 -2.012 112.550 114.554 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 61.883 62.100 0.012 0.000 1.042 272 T CB 2.563 71.431 68.868 0.001 0.000 1.055 272 T HN 0.147 nan 8.240 nan 0.000 0.500 273 A N 0.730 123.559 122.820 0.015 0.000 2.072 273 A HA 0.149 4.469 4.320 0.000 0.000 0.216 273 A C 1.198 178.781 177.584 -0.001 0.000 1.156 273 A CA 0.614 52.657 52.037 0.010 0.000 0.701 273 A CB -0.640 18.366 19.000 0.012 0.000 0.816 273 A HN 0.962 nan 8.150 nan 0.000 0.458 274 D N -0.789 119.609 120.400 -0.004 0.000 2.469 274 D HA 0.274 4.914 4.640 0.000 0.000 0.278 274 D C -2.188 174.108 176.300 -0.006 0.000 1.231 274 D CA -0.870 53.126 54.000 -0.008 0.000 1.075 274 D CB 0.343 41.136 40.800 -0.012 0.000 1.121 274 D HN 0.105 nan 8.370 nan 0.000 0.571 275 P HA 0.143 nan 4.420 nan 0.000 0.308 275 P C 0.828 178.125 177.300 -0.006 0.000 1.311 275 P CA 0.550 63.646 63.100 -0.006 0.000 1.044 275 P CB 0.738 32.435 31.700 -0.005 0.000 1.561 276 T N -3.693 110.857 114.554 -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 0.993 63.088 62.100 -0.008 0.000 1.141 276 T CB -0.885 67.977 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 -0.905 173.791 174.700 -0.007 0.000 1.014 277 T CA -0.470 61.625 62.100 -0.009 0.000 1.051 277 T CB 1.389 70.250 68.868 -0.012 0.000 1.028 277 T HN 0.466 nan 8.240 nan 0.000 0.485 278 A N 4.226 127.042 122.820 -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 -1.395 175.905 177.300 -0.001 0.000 1.350 279 P CA -0.372 62.724 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 1.908 121.707 119.800 -0.001 0.000 2.394 280 Q HA 0.364 4.704 4.340 0.000 0.000 0.259 280 Q C 0.148 176.151 176.000 0.004 0.000 1.021 280 Q CA -0.086 55.718 55.803 0.003 0.000 0.805 280 Q CB 1.833 30.573 28.738 0.003 0.000 1.226 280 Q HN 0.572 nan 8.270 nan 0.000 0.476 281 T N -1.730 112.828 114.554 0.007 0.000 2.948 281 T HA 0.405 4.755 4.350 0.000 0.000 0.285 281 T C 0.946 175.655 174.700 0.015 0.000 1.019 281 T CA -0.723 61.383 62.100 0.009 0.000 1.013 281 T CB 1.476 70.349 68.868 0.008 0.000 1.117 281 T HN 0.396 nan 8.240 nan 0.000 0.533 282 E N 0.206 120.417 120.200 0.018 0.000 2.152 282 E HA -0.077 4.273 4.350 0.000 0.000 0.192 282 E C 1.564 178.184 176.600 0.033 0.000 0.983 282 E CA 0.443 56.857 56.400 0.024 0.000 0.818 282 E CB 0.039 29.755 29.700 0.027 0.000 0.758 282 E HN 0.453 nan 8.360 nan 0.000 0.467 283 R N 0.676 121.198 120.500 0.036 0.000 2.535 283 R HA 0.140 4.480 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 0.208 56.336 56.100 0.048 0.000 1.205 283 R CB -0.579 29.749 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 -1.452 174.868 176.300 0.033 0.000 0.855 284 M CA -0.634 54.688 55.300 0.037 0.000 0.800 284 M CB 1.051 33.668 32.600 0.028 0.000 1.697 284 M HN 0.017 nan 8.290 nan 0.000 0.357 285 M N 2.558 122.181 119.600 0.039 0.000 2.494 285 M HA 0.592 5.072 4.480 0.000 0.000 0.300 285 M C -0.868 175.453 176.300 0.034 0.000 1.189 285 M CA -0.051 55.267 55.300 0.031 0.000 0.982 285 M CB 1.429 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 2.764 123.279 120.500 0.024 0.000 2.604 286 R HA 0.673 5.013 4.340 0.000 0.000 0.281 286 R C -2.074 174.239 176.300 0.022 0.000 1.020 286 R CA -0.473 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 2.789 123.377 120.570 0.031 0.000 2.569 287 I HA 0.255 4.425 4.170 0.000 0.000 0.296 287 I C -0.282 175.853 176.117 0.031 0.000 1.028 287 I CA -1.012 60.301 61.300 0.021 0.000 1.082 287 I CB 2.176 40.184 38.000 0.013 0.000 1.264 287 I HN 0.625 nan 8.210 nan 0.000 0.429 288 N N 6.022 124.737 118.700 0.025 0.000 2.411 288 N HA 0.037 4.777 4.740 0.000 0.000 0.259 288 N C -0.492 175.041 175.510 0.039 0.000 1.103 288 N CA -0.519 52.557 53.050 0.043 0.000 0.954 288 N CB 0.939 39.444 38.487 0.028 0.000 1.085 288 N HN 0.523 nan 8.380 nan 0.000 0.485 289 W N 6.093 127.315 121.300 -0.129 0.000 2.223 289 W HA 0.045 4.705 4.660 0.000 0.000 0.334 289 W C -0.475 175.957 176.519 -0.144 0.000 1.334 289 W CA 0.159 57.386 57.345 -0.195 0.000 1.246 289 W CB 0.952 30.265 29.460 -0.246 0.000 1.184 289 W HN 0.628 nan 8.180 nan 0.000 0.563 290 K N 3.393 123.234 120.400 -0.932 0.000 2.720 290 K HA 0.222 4.542 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 0.251 56.121 56.287 -0.696 0.000 0.935 290 K CB 0.200 32.490 32.500 -0.351 0.000 1.982 290 K HN 0.232 nan 8.250 nan 0.000 0.400 291 K N -0.283 119.526 120.400 -0.984 0.000 2.482 291 K HA 0.203 4.523 4.320 0.000 0.000 0.257 291 K C 0.745 176.930 176.600 -0.692 0.000 0.969 291 K CA -0.473 55.329 56.287 -0.809 0.000 0.842 291 K CB 1.044 33.392 32.500 -0.253 0.000 1.359 291 K HN 0.148 nan 8.250 nan 0.000 0.441 292 W N -0.144 120.884 121.300 -0.454 0.000 2.388 292 W HA -0.094 4.566 4.660 0.000 0.000 0.294 292 W C 1.619 178.145 176.519 0.010 0.000 1.212 292 W CA 0.384 57.606 57.345 -0.203 0.000 1.271 292 W CB -0.032 29.361 29.460 -0.111 0.000 1.126 292 W HN 0.707 nan 8.180 nan 0.000 0.535 293 W N 0.347 121.792 121.300 0.241 0.000 2.338 293 W HA -0.295 4.365 4.660 -0.000 0.000 0.304 293 W C 2.669 179.447 176.519 0.432 0.000 1.212 293 W CA 1.862 59.396 57.345 0.315 0.000 1.264 293 W CB -0.694 28.903 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 1.885 178.012 176.000 0.211 0.000 0.978 294 Q CA 2.493 58.431 55.803 0.225 0.000 0.844 294 Q CB -0.713 28.014 28.738 -0.019 0.000 0.898 294 Q HN 0.143 nan 8.270 nan 0.000 0.426 295 V N 0.275 120.237 119.914 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 0.065 0.000 1.056 295 V CA 2.188 64.487 62.300 -0.002 0.000 1.022 295 V CB -0.797 30.944 31.823 -0.137 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.276 118.771 119.950 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 1.886 59.933 58.000 0.077 0.000 1.264 296 F CB -0.747 38.207 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 0.284 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 37.314 38.460 0.169 0.000 0.976 297 Y HN -0.052 nan 8.280 nan 0.000 0.505 298 T N -0.691 114.024 114.554 0.268 0.000 2.708 298 T HA -0.181 4.169 4.350 0.000 0.000 0.266 298 T C 2.125 176.969 174.700 0.240 0.000 1.037 298 T CA 1.553 63.799 62.100 0.242 0.000 1.146 298 T CB -0.754 68.259 68.868 0.241 0.000 0.865 298 T HN 0.097 nan 8.240 nan 0.000 0.435 299 V N 1.144 121.162 119.914 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 1.426 63.826 62.300 0.167 0.000 1.038 299 V CB -0.665 31.228 31.823 0.116 0.000 0.651 299 V HN 0.315 nan 8.190 nan 0.000 0.450 300 V N -0.082 119.846 119.914 0.023 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 2.169 64.374 62.300 -0.159 0.000 1.016 300 V CB -0.630 30.891 31.823 -0.504 0.000 0.650 300 V HN 0.580 nan 8.190 nan 0.000 0.449 301 D N -0.993 119.382 120.400 -0.042 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.762 176.841 176.300 -0.367 0.000 0.972 301 D CA 1.302 55.185 54.000 -0.195 0.000 0.887 301 D CB -0.011 40.606 40.800 -0.306 0.000 0.915 301 D HN 0.666 nan 8.370 nan 0.000 0.497 302 Y N -1.226 119.153 120.300 0.132 0.000 2.696 302 Y HA 0.136 4.686 4.550 0.000 0.000 0.255 302 Y C 1.620 177.606 175.900 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 -0.300 119.787 119.914 0.287 0.000 2.287 303 V HA -0.352 3.768 4.120 0.000 0.000 0.248 303 V C 1.823 178.037 176.094 0.201 0.000 1.053 303 V CA 2.184 64.622 62.300 0.229 0.000 1.027 303 V CB -0.314 31.671 31.823 0.269 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.054 118.816 118.700 0.283 0.000 2.188 304 N HA -0.150 4.590 4.740 0.000 0.000 0.184 304 N C 1.950 177.562 175.510 0.170 0.000 1.018 304 N CA 1.166 54.353 53.050 0.230 0.000 0.858 304 N CB -0.349 38.335 38.487 0.329 0.000 0.989 304 N HN 0.500 nan 8.380 nan 0.000 0.426 305 Q N 0.971 120.898 119.800 0.212 0.000 2.084 305 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 305 Q C 2.334 178.405 176.000 0.118 0.000 0.978 305 Q CA 0.792 56.695 55.803 0.167 0.000 0.844 305 Q CB -0.317 28.541 28.738 0.201 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.258 120.907 120.570 0.131 0.000 2.252 306 I HA -0.228 3.942 4.170 0.000 0.000 0.245 306 I C 2.107 178.277 176.117 0.088 0.000 1.102 306 I CA 0.604 61.965 61.300 0.101 0.000 1.385 306 I CB -0.241 37.825 38.000 0.110 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.613 121.217 120.570 0.057 0.000 2.252 307 I HA -0.291 3.879 4.170 0.000 0.000 0.245 307 I C 2.567 178.726 176.117 0.071 0.000 1.102 307 I CA 1.549 62.851 61.300 0.003 0.000 1.385 307 I CB -1.161 36.741 38.000 -0.164 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.867 120.706 119.800 0.065 0.000 2.226 308 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 308 Q C 1.995 178.047 176.000 0.086 0.000 0.975 308 Q CA 1.587 57.437 55.803 0.077 0.000 0.866 308 Q CB 0.070 28.852 28.738 0.074 0.000 0.915 308 Q HN 0.491 nan 8.270 nan 0.000 0.440 309 A N -0.524 122.347 122.820 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 -2.881 116.799 119.600 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 1.264 117.116 115.700 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 0.168 58.494 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 -0.146 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