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_J 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 0.620 121.185 120.570 -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 -0.650 60.644 61.300 -0.011 0.000 1.127 59 I CB 2.022 40.016 38.000 -0.012 0.000 1.304 59 I HN 0.310 nan 8.210 nan 0.000 0.446 60 T N 3.661 118.207 114.554 -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 0.205 62.297 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 1.697 110.488 108.800 -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 0.608 175.495 174.900 -0.022 0.000 1.137 61 G CA -0.333 44.757 45.100 -0.017 0.000 0.763 61 G HN 0.798 nan 8.290 nan 0.000 0.549 62 S N -0.135 115.551 115.700 -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 -0.369 57.815 58.200 -0.026 0.000 1.062 62 S CB 1.251 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 3.234 122.812 119.600 -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 -0.336 54.932 55.300 -0.052 0.000 1.561 63 M CB -0.667 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 1.095 121.449 120.400 -0.077 0.000 2.219 64 D HA -0.125 4.515 4.640 0.000 0.000 0.205 64 D C 0.593 176.843 176.300 -0.084 0.000 0.970 64 D CA 1.595 55.553 54.000 -0.070 0.000 0.851 64 D CB 0.340 41.098 40.800 -0.070 0.000 0.943 64 D HN 0.700 nan 8.370 nan 0.000 0.488 65 T N -1.400 113.074 114.554 -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 0.735 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 2.028 124.698 122.820 -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 51.466 52.037 -0.142 0.000 1.140 66 A CB -0.168 18.783 19.000 -0.082 0.000 1.174 66 A HN 0.630 nan 8.150 nan 0.000 0.546 67 Y N 0.640 120.947 120.300 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 0.499 58.607 58.100 0.014 0.000 1.419 67 Y CB 0.727 39.197 38.460 0.017 0.000 1.250 67 Y HN 0.623 nan 8.280 nan 0.000 0.540 68 A N 4.620 127.526 122.820 0.143 0.000 2.350 68 A HA 0.205 4.525 4.320 0.000 0.000 0.293 68 A C -0.038 177.606 177.584 0.099 0.000 1.231 68 A CA -1.110 50.982 52.037 0.091 0.000 0.883 68 A CB -0.637 18.397 19.000 0.056 0.000 1.133 68 A HN 0.814 nan 8.150 nan 0.000 0.533 69 N N 2.893 121.640 118.700 0.079 0.000 2.356 69 N HA 0.108 4.848 4.740 0.000 0.000 0.252 69 N C 0.497 176.042 175.510 0.057 0.000 1.241 69 N CA 0.948 54.036 53.050 0.064 0.000 0.861 69 N CB 0.433 38.948 38.487 0.047 0.000 1.075 69 N HN 0.689 nan 8.380 nan 0.000 0.461 70 S N 0.796 116.530 115.700 0.056 0.000 4.158 70 S HA -0.277 4.193 4.470 0.000 0.000 0.615 70 S C 0.710 175.358 174.600 0.080 0.000 1.866 70 S CA 2.095 60.334 58.200 0.064 0.000 4.249 70 S CB -1.902 61.333 63.200 0.059 0.000 0.202 70 S HN 1.230 nan 8.310 nan 0.000 0.455 71 T N 0.026 114.629 114.554 0.082 0.000 11.540 71 T HA -0.214 4.136 4.350 0.000 0.000 0.374 71 T C 0.940 175.691 174.700 0.085 0.000 1.748 71 T CA 1.599 63.745 62.100 0.076 0.000 2.871 71 T CB -1.245 67.666 68.868 0.072 0.000 2.347 71 T HN 0.647 nan 8.240 nan 0.000 0.592 72 Q N 0.874 120.767 119.800 0.154 0.000 2.364 72 Q HA 0.058 4.398 4.340 0.000 0.000 0.207 72 Q C 1.906 178.241 176.000 0.558 0.000 0.970 72 Q CA 1.118 57.086 55.803 0.274 0.000 0.888 72 Q CB -0.044 29.078 28.738 0.640 0.000 0.951 72 Q HN 0.601 nan 8.270 nan 0.000 0.469 73 E N 0.599 120.984 120.200 0.307 0.000 2.476 73 E HA -0.073 4.277 4.350 0.000 0.000 0.191 73 E C 0.607 177.278 176.600 0.119 0.000 1.064 73 E CA 0.105 56.631 56.400 0.211 0.000 0.866 73 E CB 0.379 30.108 29.700 0.049 0.000 0.952 73 E HN 0.390 nan 8.360 nan 0.000 0.492 74 E N -1.253 118.995 120.200 0.080 0.000 2.364 74 E HA 0.036 4.386 4.350 0.000 0.000 0.203 74 E C 1.508 178.081 176.600 -0.046 0.000 0.888 74 E CA 0.365 56.776 56.400 0.019 0.000 0.989 74 E CB 0.583 30.296 29.700 0.021 0.000 0.985 74 E HN 0.050 nan 8.360 nan 0.000 0.499 75 T N 0.830 115.306 114.554 -0.130 0.000 2.942 75 T HA -0.034 4.316 4.350 0.000 0.000 0.265 75 T C 1.400 175.701 174.700 -0.665 0.000 1.062 75 T CA 0.767 62.671 62.100 -0.327 0.000 1.139 75 T CB -0.201 68.402 68.868 -0.443 0.000 0.883 75 T HN 0.047 nan 8.240 nan 0.000 0.468 76 F N 1.306 120.911 119.950 -0.575 0.000 2.134 76 F HA 0.044 4.571 4.527 -0.000 0.000 0.299 76 F C 2.091 177.605 175.800 -0.477 0.000 1.097 76 F CA 0.834 58.355 58.000 -0.800 0.000 1.264 76 F CB -0.640 38.028 39.000 -0.555 0.000 1.001 76 F HN 0.087 nan 8.300 nan 0.000 0.479 77 L N -1.146 120.027 121.223 -0.084 0.000 2.068 77 L HA -0.106 4.234 4.340 0.000 0.000 0.204 77 L C 2.130 178.971 176.870 -0.048 0.000 1.076 77 L CA 1.509 56.320 54.840 -0.048 0.000 0.753 77 L CB -0.937 41.113 42.059 -0.014 0.000 0.910 77 L HN 0.064 nan 8.230 nan 0.000 0.439 78 T N -1.169 113.353 114.554 -0.054 0.000 3.037 78 T HA 0.047 4.397 4.350 0.000 0.000 0.251 78 T C 0.872 175.585 174.700 0.023 0.000 1.079 78 T CA 0.309 62.404 62.100 -0.009 0.000 1.067 78 T CB 0.120 68.990 68.868 0.004 0.000 0.948 78 T HN 0.357 nan 8.240 nan 0.000 0.496 79 S N 1.973 117.676 115.700 0.005 0.000 2.651 79 S HA 0.583 5.053 4.470 0.000 0.000 0.291 79 S C -0.068 174.725 174.600 0.321 0.000 1.141 79 S CA -0.831 57.477 58.200 0.181 0.000 1.027 79 S CB 1.370 64.810 63.200 0.401 0.000 1.043 79 S HN 0.273 nan 8.310 nan 0.000 0.530 80 T N 0.321 115.106 114.554 0.385 0.000 2.867 80 T HA 0.640 4.990 4.350 0.000 0.000 0.282 80 T C -0.681 174.254 174.700 0.392 0.000 1.000 80 T CA -0.807 61.531 62.100 0.397 0.000 1.042 80 T CB 0.999 70.019 68.868 0.254 0.000 0.973 80 T HN 0.616 nan 8.240 nan 0.000 0.465 81 L N 2.379 123.708 121.223 0.178 0.000 2.325 81 L HA 0.652 4.992 4.340 0.000 0.000 0.281 81 L C -1.177 175.647 176.870 -0.077 0.000 1.004 81 L CA -0.768 53.992 54.840 -0.133 0.000 0.823 81 L CB 1.012 42.536 42.059 -0.891 0.000 1.236 81 L HN 0.972 nan 8.230 nan 0.000 0.415 82 c N 6.005 124.612 118.600 0.011 0.000 2.301 82 c HA 0.542 5.112 4.570 0.000 0.000 0.323 82 c C -0.051 173.987 174.090 -0.088 0.000 1.265 82 c CA -1.004 55.307 56.329 -0.030 0.000 1.503 82 c CB 0.486 43.061 42.510 0.107 0.000 2.195 82 c HN 0.671 nan 8.230 nan 0.000 0.477 83 L N 4.210 125.289 121.223 -0.241 0.000 2.264 83 L HA 0.432 4.772 4.340 0.000 0.000 0.289 83 L C -0.919 175.908 176.870 -0.070 0.000 1.044 83 L CA -0.302 54.522 54.840 -0.026 0.000 0.807 83 L CB 0.564 42.662 42.059 0.066 0.000 1.192 83 L HN 0.613 nan 8.230 nan 0.000 0.425 84 Y N 3.465 123.887 120.300 0.203 0.000 2.331 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 84 Y C -0.120 175.919 175.900 0.233 0.000 0.992 84 Y CA -0.688 57.487 58.100 0.126 0.000 1.121 84 Y CB 1.151 39.652 38.460 0.068 0.000 1.184 84 Y HN 0.391 nan 8.280 nan 0.000 0.469 85 Y N 1.897 122.337 120.300 0.233 0.000 2.638 85 Y HA 0.832 5.382 4.550 0.000 0.000 0.339 85 Y C -3.294 172.157 175.900 -0.748 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 0.182 nan 4.420 nan 0.000 0.282 86 P C -0.033 177.018 177.300 -0.414 0.000 1.259 86 P CA -0.195 62.296 63.100 -1.014 0.000 0.826 86 P CB 2.144 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 1.608 176.195 174.700 -0.189 0.000 1.047 87 T CA 2.169 64.178 62.100 -0.151 0.000 1.159 87 T CB -0.816 68.000 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 2.409 178.816 176.600 -0.323 0.000 1.016 88 E CA 1.289 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 1.986 124.367 122.820 -0.732 0.000 1.865 89 A HA -0.100 4.220 4.320 0.000 0.000 0.217 89 A C 2.566 179.488 177.584 -1.104 0.000 1.191 89 A CA 2.221 53.209 52.037 -1.747 0.000 0.623 89 A CB -0.939 16.864 19.000 -1.995 0.000 0.826 89 A HN 0.388 nan 8.150 nan 0.000 0.444 90 A N -1.290 121.035 122.820 -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 2.220 53.694 52.037 -0.939 0.000 0.620 90 A CB -1.321 17.405 19.000 -0.456 0.000 0.819 90 A HN 0.449 nan 8.150 nan 0.000 0.442 91 T N -0.302 114.049 114.554 -0.338 0.000 2.759 91 T HA -0.186 4.164 4.350 0.000 0.000 0.269 91 T C 1.782 176.387 174.700 -0.158 0.000 1.042 91 T CA 1.610 63.597 62.100 -0.187 0.000 1.140 91 T CB -0.246 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 0.314 120.418 120.200 -0.159 0.000 2.268 92 E HA -0.046 4.304 4.350 0.000 0.000 0.195 92 E C 1.959 178.525 176.600 -0.057 0.000 0.995 92 E CA 0.556 56.946 56.400 -0.017 0.000 0.836 92 E CB -0.157 29.656 29.700 0.188 0.000 0.763 92 E HN 0.517 nan 8.360 nan 0.000 0.491 93 I N 0.638 121.030 120.570 -0.296 0.000 2.500 93 I HA -0.151 4.019 4.170 0.000 0.000 0.252 93 I C 0.807 176.909 176.117 -0.025 0.000 1.142 93 I CA 0.382 61.500 61.300 -0.304 0.000 1.451 93 I CB -0.060 37.307 38.000 -1.055 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.410 120.040 118.700 -0.117 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.523 175.016 175.510 0.050 0.000 1.097 94 N CA 0.756 53.794 53.050 -0.019 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 -1.103 119.348 120.400 0.085 0.000 2.457 95 D HA 0.324 4.964 4.640 0.000 0.000 0.240 95 D C 0.482 176.903 176.300 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 0.064 nan 8.370 nan 0.000 0.473 96 N N 0.255 119.028 118.700 0.121 0.000 2.463 96 N HA -0.062 4.678 4.740 0.000 0.000 0.181 96 N C 0.704 176.231 175.510 0.027 0.000 1.078 96 N CA 0.378 53.474 53.050 0.076 0.000 0.902 96 N CB 0.388 38.894 38.487 0.031 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.540 115.192 115.700 0.054 0.000 2.754 97 S HA 0.083 4.553 4.470 0.000 0.000 0.247 97 S C 1.396 175.968 174.600 -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 0.444 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 0.908 177.152 176.519 -0.460 0.000 1.208 98 W CA 0.966 58.185 57.345 -0.209 0.000 1.274 98 W CB -0.881 28.333 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 2.013 57.152 56.287 -1.914 0.000 0.930 99 K CB -0.567 30.859 32.500 -1.791 0.000 0.716 99 K HN 0.043 nan 8.250 nan 0.000 0.444 100 D N 0.776 120.848 120.400 -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 1.533 55.374 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 0.944 115.439 114.554 -0.099 0.000 2.635 101 T HA -0.147 4.203 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 1.192 63.286 62.100 -0.009 0.000 1.156 101 T CB -0.486 68.440 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 2.817 179.694 176.870 0.011 0.000 1.089 102 L CA 0.985 55.762 54.840 -0.104 0.000 0.757 102 L CB -0.602 41.391 42.059 -0.111 0.000 0.899 102 L HN 0.267 nan 8.230 nan 0.000 0.434 103 S N -0.757 115.007 115.700 0.107 0.000 2.383 103 S HA -0.204 4.266 4.470 0.000 0.000 0.227 103 S C 1.910 176.632 174.600 0.202 0.000 1.026 103 S CA 1.099 59.456 58.200 0.262 0.000 0.981 103 S CB -0.120 63.168 63.200 0.146 0.000 0.818 103 S HN 0.471 nan 8.310 nan 0.000 0.472 104 Q N 0.521 120.378 119.800 0.095 0.000 2.119 104 Q HA 0.079 4.419 4.340 0.000 0.000 0.201 104 Q C 2.077 178.135 176.000 0.097 0.000 0.972 104 Q CA 0.860 56.715 55.803 0.085 0.000 0.847 104 Q CB -0.279 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 -0.559 120.693 121.223 0.048 0.000 2.191 105 L HA -0.140 4.200 4.340 0.000 0.000 0.212 105 L C 1.885 178.794 176.870 0.065 0.000 1.103 105 L CA 0.936 55.780 54.840 0.007 0.000 0.769 105 L CB -0.234 41.761 42.059 -0.107 0.000 0.908 105 L HN 0.251 nan 8.230 nan 0.000 0.438 106 F N -0.323 119.689 119.950 0.103 0.000 2.502 106 F HA -0.134 4.393 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 0.231 58.315 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 1.408 56.403 54.840 0.258 0.000 0.755 107 L CB -1.160 40.994 42.059 0.159 0.000 0.904 107 L HN 0.111 nan 8.230 nan 0.000 0.435 108 T N -0.121 114.544 114.554 0.185 0.000 2.635 108 T HA -0.207 4.143 4.350 0.000 0.000 0.267 108 T C 1.868 176.669 174.700 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 0.486 121.062 120.400 0.295 0.000 2.574 109 K HA 0.102 4.422 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 0.766 57.298 56.287 0.408 0.000 0.982 109 K CB -0.321 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 0.764 109.785 108.800 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 -0.964 174.128 174.900 0.320 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 -1.681 174.896 176.519 0.097 0.000 1.024 111 W CA -2.649 54.786 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 1.109 178.493 177.300 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 0.938 115.554 114.554 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 1.857 64.003 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 0.198 109.012 108.800 0.025 0.000 2.807 114 G HA2 0.043 4.003 3.960 0.000 0.000 0.207 114 G HA3 0.043 4.003 3.960 0.000 0.000 0.207 114 G C 1.579 176.461 174.900 -0.030 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 -0.840 114.890 115.700 0.050 0.000 2.362 115 S HA 0.064 4.534 4.470 0.000 0.000 0.221 115 S C 1.108 175.767 174.600 0.098 0.000 1.032 115 S CA 0.215 58.510 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 2.509 122.371 119.914 -0.087 0.000 2.465 116 V HA 0.400 4.520 4.120 0.000 0.000 0.279 116 V C -1.066 174.862 176.094 -0.278 0.000 1.045 116 V CA -0.545 61.615 62.300 -0.232 0.000 0.938 116 V CB 0.570 32.109 31.823 -0.474 0.000 0.986 116 V HN 0.381 nan 8.190 nan 0.000 0.467 117 Y N 3.867 124.037 120.300 -0.216 0.000 2.409 117 Y HA 0.646 5.196 4.550 0.000 0.000 0.339 117 Y C -0.412 175.286 175.900 -0.337 0.000 1.033 117 Y CA -1.220 56.810 58.100 -0.116 0.000 1.094 117 Y CB 1.575 40.029 38.460 -0.011 0.000 1.210 117 Y HN 0.491 nan 8.280 nan 0.000 0.456 118 F N 3.072 123.047 119.950 0.042 0.000 2.366 118 F HA 0.456 4.983 4.527 0.000 0.000 0.366 118 F C -0.336 175.422 175.800 -0.070 0.000 1.096 118 F CA -1.264 56.769 58.000 0.055 0.000 1.060 118 F CB 0.746 39.765 39.000 0.032 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 -0.219 0.000 2.213 119 K HA 0.311 4.631 4.320 0.000 0.000 0.270 119 K C -0.152 176.148 176.600 -0.500 0.000 1.002 119 K CA -0.466 55.636 56.287 -0.308 0.000 0.868 119 K CB 1.196 33.457 32.500 -0.397 0.000 1.093 119 K HN 0.598 nan 8.250 nan 0.000 0.454 120 E N 3.238 123.212 120.200 -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 -0.600 55.535 56.400 -0.441 0.000 0.814 120 E CB 0.107 29.697 29.700 -0.183 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.160 120.395 120.300 -0.108 0.000 2.316 121 Y HA 0.221 4.771 4.550 0.000 0.000 0.331 121 Y C 1.292 177.208 175.900 0.028 0.000 1.083 121 Y CA -0.779 57.349 58.100 0.046 0.000 1.206 121 Y CB 0.786 39.302 38.460 0.093 0.000 1.195 121 Y HN 0.249 nan 8.280 nan 0.000 0.497 122 T N -1.432 113.194 114.554 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 0.431 62.541 62.100 0.018 0.000 1.058 122 T CB -0.412 68.478 68.868 0.036 0.000 0.953 122 T HN 0.828 nan 8.240 nan 0.000 0.515 123 D N -0.519 120.084 120.400 0.339 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 -1.096 53.105 54.000 0.335 0.000 0.808 123 D CB 0.611 41.524 40.800 0.188 0.000 1.448 123 D HN 0.073 nan 8.370 nan 0.000 0.433 124 I N 0.619 121.370 120.570 0.300 0.000 2.493 124 I HA -0.167 4.003 4.170 0.000 0.000 0.254 124 I C 2.396 178.599 176.117 0.144 0.000 1.160 124 I CA 1.463 62.862 61.300 0.165 0.000 1.445 124 I CB -0.260 37.814 38.000 0.123 0.000 1.086 124 I HN 0.575 nan 8.210 nan 0.000 0.433 125 A N -0.191 122.704 122.820 0.126 0.000 1.872 125 A HA -0.196 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 2.020 54.103 52.037 0.076 0.000 0.614 125 A CB -0.705 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 -1.420 114.354 115.700 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 2.503 178.230 175.800 -0.122 0.000 1.096 127 F CA 2.055 60.015 58.000 -0.067 0.000 1.255 127 F CB -0.987 37.824 39.000 -0.314 0.000 0.997 127 F HN 0.387 nan 8.300 nan 0.000 0.479 128 S N -0.250 115.318 115.700 -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 59.481 58.200 -0.312 0.000 0.993 128 S CB -1.379 61.752 63.200 -0.115 0.000 0.808 128 S HN 0.251 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 2.567 178.558 176.094 -0.172 0.000 1.040 129 V CA 2.001 64.212 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 0.481 120.805 120.400 -0.128 0.000 2.363 130 D HA -0.014 4.626 4.640 0.000 0.000 0.220 130 D C -1.379 174.859 176.300 -0.102 0.000 0.994 130 D CA -0.421 53.532 54.000 -0.078 0.000 0.890 130 D CB -0.828 39.970 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 -0.419 0.000 0.945 131 P CB -1.234 29.877 31.700 -0.982 0.000 1.664 132 Q N 1.141 120.889 119.800 -0.088 0.000 2.344 132 Q HA 0.238 4.578 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 -0.502 55.287 55.803 -0.024 0.000 0.912 132 Q CB 0.561 29.306 28.738 0.013 0.000 1.258 132 Q HN 0.406 nan 8.270 nan 0.000 0.443 133 L N 3.242 124.475 121.223 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 -0.127 41.928 42.059 -0.007 0.000 1.187 133 L HN 0.748 nan 8.230 nan 0.000 0.482 134 Y N 4.618 125.006 120.300 0.147 0.000 2.347 134 Y HA -0.013 4.537 4.550 0.000 0.000 0.294 134 Y C 1.431 177.299 175.900 -0.052 0.000 1.117 134 Y CA -0.153 57.956 58.100 0.015 0.000 1.184 134 Y CB 0.414 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 -0.168 118.404 118.600 -0.047 0.000 2.407 135 c HA 0.388 4.958 4.570 0.000 0.000 0.366 135 c C 1.580 175.633 174.090 -0.063 0.000 1.213 135 c CA -0.749 55.493 56.329 -0.146 0.000 2.011 135 c CB 1.199 43.720 42.510 0.018 0.000 2.306 135 c HN 0.442 nan 8.230 nan 0.000 0.527 136 D N 0.164 120.530 120.400 -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 -0.294 40.497 40.800 -0.014 0.000 0.949 136 D HN 0.755 nan 8.370 nan 0.000 0.446 137 Y N 0.348 120.683 120.300 0.058 0.000 2.341 137 Y HA 0.359 4.909 4.550 -0.000 0.000 0.338 137 Y C 0.276 176.224 175.900 0.081 0.000 0.965 137 Y CA -0.778 57.360 58.100 0.064 0.000 1.108 137 Y CB 1.186 39.687 38.460 0.068 0.000 1.180 137 Y HN -0.238 nan 8.280 nan 0.000 0.458 138 N N 2.556 121.397 118.700 0.235 0.000 2.407 138 N HA 0.416 5.156 4.740 0.000 0.000 0.277 138 N C -1.659 174.001 175.510 0.250 0.000 0.995 138 N CA -0.494 52.731 53.050 0.293 0.000 0.903 138 N CB 3.009 41.652 38.487 0.259 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.856 122.935 119.914 0.275 0.000 2.407 139 V HA 0.397 4.517 4.120 0.000 0.000 0.291 139 V C -0.829 175.438 176.094 0.288 0.000 1.018 139 V CA -0.580 61.849 62.300 0.214 0.000 0.842 139 V CB 1.458 33.369 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 -0.569 175.626 176.094 0.169 0.000 1.031 140 V CA -0.576 61.849 62.300 0.208 0.000 0.881 140 V CB 1.577 33.425 31.823 0.040 0.000 0.982 140 V HN 0.831 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 0.556 55.563 54.840 0.279 0.000 0.809 141 L CB 1.119 43.375 42.059 0.328 0.000 1.179 141 L HN 0.616 nan 8.230 nan 0.000 0.429 142 M N 4.385 124.144 119.600 0.265 0.000 2.134 142 M HA 0.343 4.823 4.480 0.000 0.000 0.310 142 M C -0.355 176.100 176.300 0.257 0.000 0.966 142 M CA -0.527 54.928 55.300 0.258 0.000 0.922 142 M CB 1.829 34.508 32.600 0.131 0.000 1.537 142 M HN 0.349 nan 8.290 nan 0.000 0.424 143 K N 4.009 124.596 120.400 0.312 0.000 2.240 143 K HA 0.255 4.575 4.320 0.000 0.000 0.271 143 K C -1.066 175.649 176.600 0.192 0.000 1.018 143 K CA -0.401 56.015 56.287 0.214 0.000 0.874 143 K CB 1.008 33.652 32.500 0.239 0.000 1.098 143 K HN 0.784 nan 8.250 nan 0.000 0.458 144 Y N 4.320 124.613 120.300 -0.012 0.000 2.944 144 Y HA -0.170 4.380 4.550 0.000 0.000 0.340 144 Y C -0.805 175.063 175.900 -0.053 0.000 1.275 144 Y CA 0.278 58.362 58.100 -0.028 0.000 1.590 144 Y CB 0.495 38.929 38.460 -0.043 0.000 1.218 144 Y HN 0.512 nan 8.280 nan 0.000 0.576 145 D N 5.847 126.612 120.400 0.608 0.000 2.402 145 D HA 0.254 4.894 4.640 0.000 0.000 0.252 145 D C 0.346 176.853 176.300 0.344 0.000 1.294 145 D CA -0.150 54.069 54.000 0.365 0.000 0.948 145 D CB 1.655 42.560 40.800 0.176 0.000 1.202 145 D HN 0.708 nan 8.370 nan 0.000 0.561 146 A N 1.308 124.469 122.820 0.568 0.000 2.067 146 A HA -0.090 4.230 4.320 0.000 0.000 0.219 146 A C 1.823 179.459 177.584 0.086 0.000 1.158 146 A CA 1.246 53.471 52.037 0.314 0.000 0.661 146 A CB -0.086 19.247 19.000 0.556 0.000 0.801 146 A HN 0.443 nan 8.150 nan 0.000 0.452 147 T N -0.057 114.555 114.554 0.097 0.000 3.043 147 T HA 0.135 4.485 4.350 0.000 0.000 0.263 147 T C 1.292 176.012 174.700 0.032 0.000 1.094 147 T CA 0.646 62.777 62.100 0.051 0.000 1.127 147 T CB -0.160 68.739 68.868 0.052 0.000 0.905 147 T HN 0.363 nan 8.240 nan 0.000 0.490 148 L N 1.141 122.387 121.223 0.039 0.000 2.611 148 L HA 0.216 4.556 4.340 0.000 0.000 0.229 148 L C 2.441 179.311 176.870 -0.001 0.000 1.137 148 L CA 0.078 54.936 54.840 0.030 0.000 0.901 148 L CB -0.448 41.645 42.059 0.057 0.000 1.098 148 L HN 0.272 nan 8.230 nan 0.000 0.456 149 Q N 0.968 120.743 119.800 -0.042 0.000 2.065 149 Q HA -0.307 4.033 4.340 0.000 0.000 0.213 149 Q C 2.176 178.151 176.000 -0.042 0.000 1.012 149 Q CA 2.278 58.033 55.803 -0.080 0.000 0.876 149 Q CB -0.147 28.522 28.738 -0.116 0.000 0.954 149 Q HN 0.465 nan 8.270 nan 0.000 0.413 150 L N 0.908 122.117 121.223 -0.024 0.000 2.201 150 L HA -0.150 4.190 4.340 0.000 0.000 0.212 150 L C 1.416 178.284 176.870 -0.003 0.000 1.105 150 L CA 1.740 56.574 54.840 -0.012 0.000 0.775 150 L CB -0.284 41.772 42.059 -0.005 0.000 0.913 150 L HN 0.228 nan 8.230 nan 0.000 0.440 151 D N -0.756 119.645 120.400 0.003 0.000 2.144 151 D HA -0.199 4.441 4.640 0.000 0.000 0.200 151 D C 2.217 178.524 176.300 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 0.435 120.044 119.600 0.015 0.000 2.132 152 M HA -0.107 4.373 4.480 0.000 0.000 0.263 152 M C 2.296 178.605 176.300 0.014 0.000 1.065 152 M CA 1.001 56.313 55.300 0.019 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 0.510 116.212 115.700 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 1.268 59.473 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 0.733 120.936 120.200 0.005 0.000 2.106 154 E HA -0.104 4.246 4.350 0.000 0.000 0.192 154 E C 2.081 178.665 176.600 -0.027 0.000 0.984 154 E CA 0.788 57.181 56.400 -0.012 0.000 0.806 154 E CB -0.265 29.418 29.700 -0.028 0.000 0.750 154 E HN 0.271 nan 8.360 nan 0.000 0.458 155 L N 0.987 122.200 121.223 -0.018 0.000 2.109 155 L HA -0.057 4.283 4.340 0.000 0.000 0.207 155 L C 2.234 179.109 176.870 0.010 0.000 1.086 155 L CA 1.601 56.423 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 -0.774 122.071 122.820 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 0.061 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 -0.302 120.158 120.400 0.099 0.000 2.190 157 D HA -0.143 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 1.249 55.365 54.000 0.194 0.000 0.854 157 D CB -0.169 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 -0.509 120.820 121.223 0.176 0.000 2.102 158 L HA 0.021 4.361 4.340 0.000 0.000 0.202 158 L C 2.540 179.517 176.870 0.179 0.000 1.076 158 L CA 0.448 55.367 54.840 0.132 0.000 0.761 158 L CB -0.156 41.798 42.059 -0.175 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.309 120.298 120.570 0.063 0.000 2.193 159 I HA -0.272 3.898 4.170 0.000 0.000 0.240 159 I C 2.290 178.448 176.117 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 37.829 38.000 0.010 0.000 1.064 159 I HN 0.185 nan 8.210 nan 0.000 0.410 160 L N 0.291 121.560 121.223 0.077 0.000 2.353 160 L HA -0.145 4.195 4.340 0.000 0.000 0.220 160 L C 0.423 177.310 176.870 0.028 0.000 1.133 160 L CA 1.037 55.909 54.840 0.053 0.000 0.798 160 L CB -0.705 41.385 42.059 0.052 0.000 0.922 160 L HN 0.353 nan 8.230 nan 0.000 0.445 161 N N -1.135 117.598 118.700 0.055 0.000 2.402 161 N HA 0.250 4.990 4.740 0.000 0.000 0.294 161 N C -0.670 174.776 175.510 -0.106 0.000 1.203 161 N CA -0.733 52.264 53.050 -0.088 0.000 0.838 161 N CB 1.410 39.751 38.487 -0.242 0.000 1.306 161 N HN -0.155 nan 8.380 nan 0.000 0.510 162 E N 0.657 120.700 120.200 -0.262 0.000 2.146 162 E HA 0.288 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 0.325 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 0.541 5.201 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 -0.985 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 3.876 125.249 121.223 0.250 0.000 2.376 164 L HA 0.733 5.073 4.340 0.000 0.000 0.275 164 L C -1.049 175.911 176.870 0.151 0.000 0.987 164 L CA -0.338 54.578 54.840 0.128 0.000 0.828 164 L CB 0.759 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 2.941 121.594 118.600 0.087 0.000 2.889 165 c HA 0.736 5.306 4.570 0.000 0.000 0.307 165 c C -0.521 173.572 174.090 0.005 0.000 1.251 165 c CA -1.007 55.350 56.329 0.047 0.000 1.593 165 c CB 2.097 44.615 42.510 0.012 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.185 119.873 118.700 -0.019 0.000 2.405 166 N HA 0.631 5.371 4.740 0.000 0.000 0.285 166 N C -3.091 172.376 175.510 -0.072 0.000 1.262 166 N CA -0.869 52.156 53.050 -0.042 0.000 0.773 166 N CB 2.078 40.538 38.487 -0.044 0.000 1.490 166 N HN 0.453 nan 8.380 nan 0.000 0.486 167 P HA 0.408 nan 4.420 nan 0.000 0.286 167 P C -0.985 176.241 177.300 -0.124 0.000 1.261 167 P CA -0.282 62.763 63.100 -0.091 0.000 0.821 167 P CB 1.285 32.948 31.700 -0.062 0.000 1.013 168 M N 1.576 121.082 119.600 -0.158 0.000 2.383 168 M HA 0.279 4.759 4.480 0.000 0.000 0.325 168 M C -0.046 176.239 176.300 -0.025 0.000 1.092 168 M CA -0.394 54.792 55.300 -0.190 0.000 0.961 168 M CB 1.915 34.206 32.600 -0.515 0.000 1.672 168 M HN 0.218 nan 8.290 nan 0.000 0.438 169 D N 3.582 124.038 120.400 0.092 0.000 2.485 169 D HA 0.301 4.941 4.640 0.000 0.000 0.229 169 D C 0.808 177.233 176.300 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 41.509 40.800 0.164 0.000 1.019 169 D HN 0.622 nan 8.370 nan 0.000 0.516 170 I N 1.416 122.089 120.570 0.171 0.000 2.315 170 I HA -0.297 3.873 4.170 0.000 0.000 0.251 170 I C 2.064 178.208 176.117 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 1.224 115.805 114.554 0.044 0.000 2.614 171 T HA -0.081 4.269 4.350 0.000 0.000 0.263 171 T C 1.703 176.387 174.700 -0.028 0.000 1.055 171 T CA 1.103 63.207 62.100 0.007 0.000 1.162 171 T CB -0.103 68.771 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 -0.020 0.000 2.509 172 L HA 0.318 4.658 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 0.816 55.501 54.840 -0.258 0.000 0.856 172 L CB -0.995 40.934 42.059 -0.216 0.000 0.985 172 L HN 0.344 nan 8.230 nan 0.000 0.456 173 Y N -0.890 119.436 120.300 0.043 0.000 2.399 173 Y HA 0.324 4.874 4.550 0.000 0.000 0.327 173 Y C -0.314 175.557 175.900 -0.048 0.000 1.111 173 Y CA -1.707 56.400 58.100 0.012 0.000 1.047 173 Y CB 1.060 39.522 38.460 0.002 0.000 1.259 173 Y HN 0.052 nan 8.280 nan 0.000 0.434 174 Y N 2.484 122.782 120.300 -0.004 0.000 2.350 174 Y HA 0.670 5.220 4.550 0.000 0.000 0.340 174 Y C -0.819 175.004 175.900 -0.129 0.000 1.006 174 Y CA -1.558 56.421 58.100 -0.201 0.000 1.166 174 Y CB 0.096 38.493 38.460 -0.104 0.000 1.168 174 Y HN 0.509 nan 8.280 nan 0.000 0.502 175 Y N 1.389 121.719 120.300 0.050 0.000 2.534 175 Y HA 0.712 5.262 4.550 0.000 0.000 0.338 175 Y C -0.304 175.708 175.900 0.185 0.000 1.279 175 Y CA -1.534 56.578 58.100 0.020 0.000 1.436 175 Y CB 0.576 39.030 38.460 -0.010 0.000 1.573 175 Y HN 0.644 nan 8.280 nan 0.000 0.567 176 Q N -0.729 119.332 119.800 0.434 0.000 2.386 176 Q HA 0.423 4.763 4.340 0.000 0.000 0.274 176 Q C -2.037 174.082 176.000 0.198 0.000 1.011 176 Q CA -1.006 54.924 55.803 0.211 0.000 0.867 176 Q CB 2.018 30.787 28.738 0.051 0.000 1.409 176 Q HN 0.724 nan 8.270 nan 0.000 0.395 177 Q N 0.979 120.771 119.800 -0.013 0.000 2.230 177 Q HA 0.374 4.714 4.340 0.000 0.000 0.248 177 Q C -0.091 175.881 176.000 -0.046 0.000 0.915 177 Q CA -0.065 55.695 55.803 -0.072 0.000 0.900 177 Q CB 1.724 30.279 28.738 -0.304 0.000 1.229 177 Q HN 0.837 nan 8.270 nan 0.000 0.439 178 T N -0.312 114.229 114.554 -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 69.054 68.868 -0.002 0.000 0.876 178 T HN 0.698 nan 8.240 nan 0.000 0.449 179 D N 0.535 120.916 120.400 -0.032 0.000 2.714 179 D HA 0.142 4.782 4.640 0.000 0.000 0.278 179 D C 0.448 176.723 176.300 -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 0.265 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 0.434 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 0.311 177.897 177.584 0.004 0.000 1.221 181 A CA -0.461 51.549 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 1.566 120.267 118.700 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 0.089 53.156 53.050 0.028 0.000 0.941 182 N CB 0.496 38.985 38.487 0.003 0.000 1.120 182 N HN 0.058 nan 8.380 nan 0.000 0.505 183 K N 1.948 122.400 120.400 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 1.588 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 2.827 124.122 121.300 -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 -0.311 29.138 29.460 -0.017 0.000 1.226 184 W HN 0.282 nan 8.180 nan 0.000 0.391 185 I N 4.358 124.935 120.570 0.011 0.000 2.297 185 I HA 0.146 4.316 4.170 0.000 0.000 0.291 185 I C 0.428 176.484 176.117 -0.102 0.000 1.033 185 I CA -0.094 61.121 61.300 -0.142 0.000 1.253 185 I CB 0.433 38.195 38.000 -0.397 0.000 1.396 185 I HN 0.131 nan 8.210 nan 0.000 0.476 186 S N 7.842 123.506 115.700 -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 -0.868 57.301 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 0.681 120.242 119.600 -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 1.491 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 1.139 109.917 108.800 -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 0.028 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 -0.636 115.060 115.700 -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 2.003 60.203 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 1.418 nan 8.310 nan 0.000 0.427 190 S N -0.527 115.174 115.700 0.000 0.000 2.721 190 S HA 0.377 4.847 4.470 0.000 0.000 0.264 190 S C -1.044 173.557 174.600 0.002 0.000 1.161 190 S CA -0.667 57.535 58.200 0.003 0.000 1.113 190 S CB 0.850 64.052 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 0.328 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 3.450 124.057 120.570 0.061 0.000 2.339 193 I HA 0.404 4.574 4.170 0.000 0.000 0.290 193 I C 0.197 176.385 176.117 0.118 0.000 0.994 193 I CA -0.791 60.565 61.300 0.094 0.000 1.191 193 I CB 1.269 39.350 38.000 0.134 0.000 1.343 193 I HN 0.275 nan 8.210 nan 0.000 0.458 194 K N 5.393 125.873 120.400 0.134 0.000 2.221 194 K HA 0.763 5.083 4.320 0.000 0.000 0.258 194 K C -1.082 175.712 176.600 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 1.323 121.398 119.914 0.268 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.106 174.874 176.094 -0.189 0.000 1.084 195 V CA -0.811 61.581 62.300 0.154 0.000 0.963 195 V CB 1.993 33.895 31.823 0.131 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.547 124.900 118.600 -0.411 0.000 2.660 196 c HA 0.552 5.122 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 -1.868 54.050 56.329 -0.686 0.000 1.368 196 c CB 1.128 42.757 42.510 -1.468 0.000 1.884 196 c HN 0.735 nan 8.230 nan 0.000 0.454 197 P HA 0.187 nan 4.420 nan 0.000 0.267 197 P C -0.960 176.298 177.300 -0.069 0.000 1.205 197 P CA 0.535 63.515 63.100 -0.200 0.000 0.765 197 P CB 0.717 32.276 31.700 -0.236 0.000 0.828 198 L N 3.530 124.790 121.223 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 1.120 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 -0.115 118.574 118.700 -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 -0.168 52.887 53.050 0.008 0.000 0.959 199 N CB 0.664 39.145 38.487 -0.010 0.000 1.204 199 N HN 0.644 nan 8.380 nan 0.000 0.550 200 T N -2.577 111.997 114.554 0.034 0.000 3.541 200 T HA -0.005 4.345 4.350 0.000 0.000 0.255 200 T C 0.543 175.266 174.700 0.039 0.000 1.158 200 T CA 0.536 62.665 62.100 0.048 0.000 1.000 200 T CB -0.275 68.617 68.868 0.041 0.000 1.008 200 T HN 0.462 nan 8.240 nan 0.000 0.568 201 Q N -0.173 119.635 119.800 0.014 0.000 2.157 201 Q HA 0.168 4.508 4.340 0.000 0.000 0.235 201 Q C 0.452 176.436 176.000 -0.027 0.000 0.803 201 Q CA 0.278 56.082 55.803 0.001 0.000 0.967 201 Q CB 0.755 29.486 28.738 -0.011 0.000 1.150 201 Q HN 0.676 nan 8.270 nan 0.000 0.482 202 T N 0.485 114.994 114.554 -0.074 0.000 4.897 202 T HA -0.135 4.215 4.350 0.000 0.000 0.293 202 T C -0.365 174.210 174.700 -0.208 0.000 1.495 202 T CA 0.235 62.199 62.100 -0.227 0.000 2.723 202 T CB -1.300 67.476 68.868 -0.152 0.000 1.638 202 T HN 0.011 nan 8.240 nan 0.000 1.013 203 L N 1.124 122.262 121.223 -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 0.863 42.880 42.059 -0.070 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.707 110.428 108.800 -0.132 0.000 2.636 204 G HA2 0.366 4.326 3.960 0.000 0.000 0.246 204 G HA3 0.366 4.326 3.960 0.000 0.000 0.246 204 G C -0.566 174.264 174.900 -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 0.804 121.297 120.570 -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 61.691 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 0.993 nan 8.210 nan 0.000 0.482 206 G N 4.787 113.535 108.800 -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 -0.094 174.747 174.900 -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 -1.786 116.741 118.600 -0.122 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 -0.109 0.000 1.340 207 c CA -1.693 54.554 56.329 -0.138 0.000 1.265 207 c CB 1.192 43.511 42.510 -0.317 0.000 1.563 207 c HN 0.527 nan 8.230 nan 0.000 0.471 208 L N 2.278 123.480 121.223 -0.034 0.000 2.276 208 L HA 0.424 4.764 4.340 0.000 0.000 0.286 208 L C 1.672 178.585 176.870 0.071 0.000 1.024 208 L CA 0.033 54.875 54.840 0.004 0.000 0.826 208 L CB 1.822 43.900 42.059 0.032 0.000 1.211 208 L HN 1.018 nan 8.230 nan 0.000 0.422 209 T N -2.749 111.807 114.554 0.002 0.000 3.093 209 T HA -0.156 4.194 4.350 0.000 0.000 0.270 209 T C 1.297 176.085 174.700 0.147 0.000 1.170 209 T CA 1.584 63.724 62.100 0.067 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 0.524 115.144 114.554 0.110 0.000 3.033 210 T HA 0.112 4.462 4.350 0.000 0.000 0.248 210 T C 0.358 175.090 174.700 0.054 0.000 1.040 210 T CA 0.244 62.381 62.100 0.062 0.000 1.133 210 T CB 0.064 68.947 68.868 0.026 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.898 122.356 120.400 0.096 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.054 177.397 176.300 0.072 0.000 1.088 211 D CA -0.252 53.773 54.000 0.042 0.000 0.854 211 D CB 1.463 42.285 40.800 0.037 0.000 1.076 211 D HN 0.149 nan 8.370 nan 0.000 0.533 212 T N 0.637 115.065 114.554 -0.211 0.000 3.139 212 T HA -0.019 4.331 4.350 0.000 0.000 0.267 212 T C 1.494 176.125 174.700 -0.115 0.000 1.164 212 T CA 0.633 62.388 62.100 -0.576 0.000 1.075 212 T CB -0.008 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 1.727 124.549 122.820 0.003 0.000 2.208 213 A HA 0.159 4.479 4.320 0.000 0.000 0.209 213 A C 2.381 180.024 177.584 0.099 0.000 1.161 213 A CA 0.989 53.046 52.037 0.033 0.000 0.782 213 A CB -0.636 18.372 19.000 0.013 0.000 0.816 213 A HN 0.676 nan 8.150 nan 0.000 0.477 214 T N -4.064 110.606 114.554 0.195 0.000 3.054 214 T HA 0.364 4.714 4.350 0.000 0.000 0.255 214 T C 0.308 175.130 174.700 0.204 0.000 1.035 214 T CA -0.460 61.738 62.100 0.163 0.000 0.941 214 T CB -0.415 68.521 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 0.432 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 -0.981 57.003 58.000 -0.027 0.000 1.275 215 F CB 0.385 39.373 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 0.155 4.505 4.350 0.000 0.000 0.268 216 E C -0.886 175.771 176.600 0.094 0.000 0.900 216 E CA -0.564 55.870 56.400 0.056 0.000 0.755 216 E CB 1.240 30.930 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 0.140 4.490 4.350 0.000 0.000 0.277 217 E C 0.530 177.170 176.600 0.066 0.000 1.035 217 E CA -0.190 56.257 56.400 0.079 0.000 0.873 217 E CB 0.664 30.399 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 62.553 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 -0.296 122.562 122.820 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 52.053 52.037 0.051 0.000 0.911 219 A CB 0.795 19.832 19.000 0.061 0.000 1.376 219 A HN 0.229 nan 8.150 nan 0.000 0.392 220 T N 2.292 116.864 114.554 0.031 0.000 3.053 220 T HA 0.589 4.939 4.350 0.000 0.000 0.363 220 T C 0.540 175.252 174.700 0.020 0.000 1.239 220 T CA 0.737 62.852 62.100 0.025 0.000 1.071 220 T CB 0.641 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 -0.120 4.200 4.320 0.000 0.000 0.297 221 A C 0.383 177.976 177.584 0.014 0.000 1.467 221 A CA 0.343 52.388 52.037 0.014 0.000 0.731 221 A CB -1.356 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 -0.301 119.907 120.200 0.014 0.000 2.254 222 E HA 0.425 4.775 4.350 0.000 0.000 0.261 222 E C 0.847 177.450 176.600 0.004 0.000 1.051 222 E CA -0.674 55.732 56.400 0.011 0.000 0.902 222 E CB 0.702 30.408 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 -0.075 176.507 176.600 -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 0.146 nan 8.250 nan 0.000 0.519 224 L N 0.219 121.422 121.223 -0.033 0.000 2.588 224 L HA 0.349 4.689 4.340 0.000 0.000 0.263 224 L C -1.998 174.845 176.870 -0.045 0.000 0.935 224 L CA -0.589 54.215 54.840 -0.061 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 6.308 126.192 119.914 -0.051 0.000 2.668 225 V HA 0.499 4.619 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 4.293 124.843 120.570 -0.033 0.000 2.347 226 I HA 0.320 4.490 4.170 0.000 0.000 0.283 226 I C 0.305 176.434 176.117 0.019 0.000 1.058 226 I CA -0.089 61.188 61.300 -0.038 0.000 1.202 226 I CB 1.500 39.462 38.000 -0.063 0.000 1.386 226 I HN 0.573 nan 8.210 nan 0.000 0.475 227 T N 3.477 118.075 114.554 0.073 0.000 2.889 227 T HA 0.204 4.554 4.350 0.000 0.000 0.291 227 T C -0.320 174.350 174.700 -0.051 0.000 0.995 227 T CA -0.515 61.636 62.100 0.086 0.000 1.092 227 T CB 1.590 70.614 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 -0.955 175.250 176.300 -0.158 0.000 1.168 228 D CA -0.450 53.448 54.000 -0.170 0.000 0.870 228 D CB 1.913 42.663 40.800 -0.083 0.000 1.411 228 D HN 0.314 nan 8.370 nan 0.000 0.525 229 V N 1.632 121.389 119.914 -0.261 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 -0.058 0.000 1.104 229 V CA -1.112 61.138 62.300 -0.082 0.000 1.006 229 V CB 1.772 33.636 31.823 0.069 0.000 1.058 229 V HN 0.399 nan 8.190 nan 0.000 0.440 230 V N 2.343 122.287 119.914 0.050 0.000 2.506 230 V HA -0.036 4.084 4.120 0.000 0.000 0.296 230 V C 0.521 176.602 176.094 -0.022 0.000 1.004 230 V CA 0.404 62.717 62.300 0.022 0.000 1.150 230 V CB -0.649 31.211 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 0.192 4.832 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 1.623 55.584 54.000 -0.065 0.000 0.868 231 D CB 1.010 41.779 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 0.001 45.092 45.100 -0.015 0.000 0.815 232 G HN 0.462 nan 8.290 nan 0.000 0.497 233 V N 0.286 120.178 119.914 -0.037 0.000 2.733 233 V HA 0.448 4.568 4.120 0.000 0.000 0.306 233 V C -0.127 175.919 176.094 -0.079 0.000 1.084 233 V CA -1.601 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 0.145 0.000 2.530 234 N HA 0.440 5.181 4.740 0.000 0.000 0.277 234 N C -0.716 175.076 175.510 0.470 0.000 1.168 234 N CA -0.089 53.141 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 -0.120 119.166 119.070 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 3.132 123.573 120.400 0.068 0.000 2.297 236 K HA 0.186 4.506 4.320 0.000 0.000 0.286 236 K C -0.967 175.696 176.600 0.106 0.000 1.053 236 K CA -0.577 55.737 56.287 0.046 0.000 0.940 236 K CB 0.775 33.318 32.500 0.071 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.418 124.618 121.223 -0.039 0.000 2.334 237 L HA 0.319 4.659 4.340 0.000 0.000 0.275 237 L C -0.981 175.938 176.870 0.081 0.000 1.036 237 L CA 0.032 54.882 54.840 0.017 0.000 0.807 237 L CB 1.651 43.590 42.059 -0.200 0.000 1.231 237 L HN 0.630 nan 8.230 nan 0.000 0.438 238 D N 3.145 123.608 120.400 0.104 0.000 2.378 238 D HA 0.414 5.054 4.640 0.000 0.000 0.265 238 D C -1.200 175.098 176.300 -0.004 0.000 1.229 238 D CA -0.231 53.754 54.000 -0.025 0.000 0.914 238 D CB 0.840 41.501 40.800 -0.231 0.000 1.140 238 D HN 0.248 nan 8.370 nan 0.000 0.516 239 V N 1.474 121.391 119.914 0.005 0.000 3.109 239 V HA 0.471 4.591 4.120 0.000 0.000 0.317 239 V C 1.216 177.303 176.094 -0.012 0.000 1.074 239 V CA -0.710 61.596 62.300 0.011 0.000 1.033 239 V CB 1.715 33.550 31.823 0.020 0.000 1.111 239 V HN 0.651 nan 8.190 nan 0.000 0.458 240 T N -2.447 112.101 114.554 -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 0.165 62.255 62.100 -0.016 0.000 1.224 240 T CB -0.579 68.281 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 1.165 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 2.013 124.825 122.820 -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 2.350 54.380 52.037 -0.012 0.000 0.617 242 A CB -1.235 17.757 19.000 -0.013 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.194 109.354 114.554 -0.010 0.000 3.040 243 T HA 0.292 4.642 4.350 0.000 0.000 0.250 243 T C 0.317 175.011 174.700 -0.011 0.000 1.058 243 T CA 0.271 62.366 62.100 -0.009 0.000 0.988 243 T CB -0.620 68.244 68.868 -0.006 0.000 0.993 243 T HN 0.323 nan 8.240 nan 0.000 0.519 244 c N 0.893 119.485 118.600 -0.013 0.000 2.667 244 c HA 0.814 5.384 4.570 0.000 0.000 0.323 244 c C -0.078 173.998 174.090 -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 2.270 116.805 114.554 -0.031 0.000 2.879 245 T HA 0.529 4.879 4.350 0.000 0.000 0.290 245 T C -1.038 173.630 174.700 -0.053 0.000 0.993 245 T CA -0.071 62.004 62.100 -0.041 0.000 0.975 245 T CB 0.902 69.742 68.868 -0.046 0.000 0.981 245 T HN 0.582 nan 8.240 nan 0.000 0.439 246 I N 4.909 125.441 120.570 -0.064 0.000 2.433 246 I HA 0.668 4.838 4.170 0.000 0.000 0.292 246 I C -0.646 175.382 176.117 -0.147 0.000 1.001 246 I CA -0.932 60.314 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 4.929 125.344 120.500 -0.141 0.000 2.750 247 R HA 0.382 4.722 4.340 0.000 0.000 0.281 247 R C -1.149 175.078 176.300 -0.121 0.000 0.972 247 R CA -0.887 55.123 56.100 -0.149 0.000 0.912 247 R CB 1.346 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 2.273 120.894 118.700 -0.132 0.000 2.439 248 N HA 0.170 4.910 4.740 0.000 0.000 0.243 248 N C -1.015 174.541 175.510 0.076 0.000 1.088 248 N CA -0.478 52.574 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 0.494 nan 8.380 nan 0.000 0.505 249 c N 3.083 121.772 118.600 0.148 0.000 2.376 249 c HA 0.469 5.039 4.570 0.000 0.000 0.335 249 c C 0.074 174.341 174.090 0.295 0.000 1.229 249 c CA -1.063 55.399 56.329 0.222 0.000 1.867 249 c CB 1.047 43.711 42.510 0.257 0.000 2.319 249 c HN 0.530 nan 8.230 nan 0.000 0.515 250 K N 2.179 122.717 120.400 0.231 0.000 2.235 250 K HA 0.369 4.689 4.320 0.000 0.000 0.266 250 K C -0.171 176.442 176.600 0.022 0.000 0.980 250 K CA -0.367 55.990 56.287 0.117 0.000 0.849 250 K CB 2.172 34.699 32.500 0.044 0.000 1.098 250 K HN 0.745 nan 8.250 nan 0.000 0.445 251 K N 3.067 123.353 120.400 -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 55.656 56.287 -0.634 0.000 1.026 251 K CB 0.566 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 -4.807 116.133 121.223 -0.472 0.000 1.972 252 L HA 0.257 4.597 4.340 0.000 0.000 0.292 252 L C 0.279 177.002 176.870 -0.245 0.000 0.581 252 L CA -0.714 53.959 54.840 -0.280 0.000 1.200 252 L CB -0.773 41.159 42.059 -0.212 0.000 1.666 252 L HN 0.674 nan 8.230 nan 0.000 0.335 253 G N 1.778 110.463 108.800 -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 0.197 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 1.294 32.952 31.700 -0.071 0.000 1.235 255 R N 1.189 121.664 120.500 -0.040 0.000 2.343 255 R HA 0.219 4.559 4.340 0.000 0.000 0.320 255 R C -0.032 176.260 176.300 -0.013 0.000 0.956 255 R CA -0.363 55.721 56.100 -0.026 0.000 0.836 255 R CB 1.000 31.295 30.300 -0.009 0.000 1.151 255 R HN 0.427 nan 8.270 nan 0.000 0.450 256 E N 2.523 122.708 120.200 -0.025 0.000 2.303 256 E HA 0.086 4.436 4.350 0.000 0.000 0.211 256 E C 0.019 176.605 176.600 -0.024 0.000 1.223 256 E CA 0.045 56.436 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 0.465 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 0.051 4.791 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 -0.347 52.709 53.050 0.010 0.000 1.214 257 N CB 0.013 38.471 38.487 -0.049 0.000 0.959 257 N HN -0.122 nan 8.380 nan 0.000 0.573 258 V N 1.677 121.634 119.914 0.071 0.000 3.221 258 V HA 0.079 4.199 4.120 0.000 0.000 0.253 258 V C 0.438 176.590 176.094 0.095 0.000 1.630 258 V CA 1.034 63.388 62.300 0.090 0.000 1.549 258 V CB -0.150 31.712 31.823 0.066 0.000 1.018 258 V HN 0.763 nan 8.190 nan 0.000 0.534 259 A N 3.182 126.066 122.820 0.105 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 51.608 52.037 0.095 0.000 0.871 259 A CB 0.593 19.656 19.000 0.104 0.000 1.424 259 A HN 0.757 nan 8.150 nan 0.000 0.564 260 V N 2.797 122.761 119.914 0.083 0.000 2.475 260 V HA -0.007 4.113 4.120 0.000 0.000 0.292 260 V C 0.369 176.511 176.094 0.080 0.000 1.003 260 V CA 1.090 63.440 62.300 0.083 0.000 1.120 260 V CB -0.318 31.549 31.823 0.073 0.000 0.937 260 V HN 0.592 nan 8.190 nan 0.000 0.476 261 I N 5.273 125.900 120.570 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 -0.096 61.255 61.300 0.085 0.000 1.227 261 I CB 1.226 39.278 38.000 0.085 0.000 1.368 261 I HN 0.614 nan 8.210 nan 0.000 0.466 262 Q N 5.927 125.774 119.800 0.078 0.000 2.296 262 Q HA 0.442 4.782 4.340 0.000 0.000 0.257 262 Q C -1.224 174.827 176.000 0.086 0.000 0.942 262 Q CA -0.613 55.242 55.803 0.087 0.000 0.939 262 Q CB 1.566 30.346 28.738 0.069 0.000 1.198 262 Q HN 0.529 nan 8.270 nan 0.000 0.429 263 V N 3.051 123.026 119.914 0.102 0.000 2.435 263 V HA 0.763 4.883 4.120 0.000 0.000 0.290 263 V C 0.638 176.791 176.094 0.097 0.000 1.030 263 V CA 0.031 62.376 62.300 0.075 0.000 0.881 263 V CB 0.584 32.416 31.823 0.014 0.000 0.983 263 V HN 1.068 nan 8.190 nan 0.000 0.445 264 G N 2.766 111.615 108.800 0.081 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 0.574 175.593 174.900 0.199 0.000 1.381 264 G CA -0.090 45.046 45.100 0.060 0.000 0.867 264 G HN 2.435 nan 8.290 nan 0.000 0.552 265 G N -1.289 107.602 108.800 0.152 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 0.809 175.804 174.900 0.159 0.000 1.322 265 G CA 1.794 47.079 45.100 0.307 0.000 0.967 265 G HN 3.136 nan 8.290 nan 0.000 0.556 266 S N 0.944 116.742 115.700 0.164 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 0.079 0.000 1.150 266 S CA 0.614 58.869 58.200 0.091 0.000 0.907 266 S CB 2.078 65.320 63.200 0.070 0.000 1.108 266 S HN 1.857 nan 8.310 nan 0.000 0.459 267 D N 1.199 121.628 120.400 0.048 0.000 2.592 267 D HA 0.816 5.456 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 53.084 54.000 0.019 0.000 0.996 267 D CB 1.494 42.302 40.800 0.013 0.000 1.442 267 D HN 0.908 nan 8.370 nan 0.000 0.486 268 V N -0.571 119.343 119.914 -0.001 0.000 3.108 268 V HA 0.430 4.550 4.120 0.000 0.000 0.287 268 V C -1.771 174.315 176.094 -0.013 0.000 1.436 268 V CA -0.671 61.628 62.300 -0.002 0.000 1.001 268 V CB 1.949 33.771 31.823 -0.002 0.000 1.141 268 V HN 0.638 nan 8.190 nan 0.000 0.443 269 L N 4.509 125.726 121.223 -0.009 0.000 2.409 269 L HA 0.579 4.919 4.340 0.000 0.000 0.272 269 L C -1.235 175.630 176.870 -0.008 0.000 0.980 269 L CA -0.459 54.373 54.840 -0.014 0.000 0.826 269 L CB 2.038 44.093 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 0.532 176.833 176.300 0.001 0.000 1.089 270 D CA -0.351 53.646 54.000 -0.005 0.000 0.883 270 D CB 1.102 41.898 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 0.186 176.318 176.117 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 -2.015 112.547 114.554 0.014 0.000 2.943 272 T HA 0.697 5.047 4.350 0.000 0.000 0.284 272 T C 1.023 175.731 174.700 0.014 0.000 1.015 272 T CA -0.224 61.883 62.100 0.012 0.000 1.042 272 T CB 2.561 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 0.724 123.553 122.820 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 0.610 52.653 52.037 0.010 0.000 0.701 273 A CB -0.639 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 -0.785 119.613 120.400 -0.004 0.000 2.469 274 D HA 0.274 4.914 4.640 0.000 0.000 0.278 274 D C -2.188 174.109 176.300 -0.006 0.000 1.231 274 D CA -0.873 53.122 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 0.827 178.123 177.300 -0.006 0.000 1.311 275 P CA 0.549 63.645 63.100 -0.006 0.000 1.044 275 P CB 0.737 32.434 31.700 -0.005 0.000 1.561 276 T N -3.699 110.850 114.554 -0.007 0.000 2.976 276 T HA 0.092 4.442 4.350 0.000 0.000 0.257 276 T C 0.995 175.691 174.700 -0.008 0.000 1.051 276 T CA 0.989 63.084 62.100 -0.008 0.000 1.141 276 T CB -0.882 67.980 68.868 -0.009 0.000 0.881 276 T HN -0.099 nan 8.240 nan 0.000 0.461 277 T N 1.841 116.389 114.554 -0.009 0.000 2.929 277 T HA 0.705 5.055 4.350 0.000 0.000 0.284 277 T C -0.905 173.790 174.700 -0.007 0.000 1.014 277 T CA -0.471 61.624 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 0.465 nan 8.240 nan 0.000 0.485 278 A N 4.230 127.046 122.820 -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 -1.395 175.904 177.300 -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 33.403 31.700 -0.012 0.000 1.018 280 Q N 1.910 121.709 119.800 -0.001 0.000 2.394 280 Q HA 0.364 4.704 4.340 0.000 0.000 0.259 280 Q C 0.149 176.151 176.000 0.004 0.000 1.021 280 Q CA -0.086 55.719 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 -1.729 112.829 114.554 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 61.382 62.100 0.009 0.000 1.013 281 T CB 1.476 70.348 68.868 0.007 0.000 1.117 281 T HN 0.397 nan 8.240 nan 0.000 0.533 282 E N 0.204 120.414 120.200 0.018 0.000 2.152 282 E HA -0.076 4.274 4.350 0.000 0.000 0.192 282 E C 1.563 178.183 176.600 0.033 0.000 0.983 282 E CA 0.440 56.854 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 0.525 176.853 176.300 0.046 0.000 1.202 283 R CA 0.206 56.335 56.100 0.048 0.000 1.205 283 R CB -0.577 29.751 30.300 0.047 0.000 1.153 283 R HN 0.162 nan 8.270 nan 0.000 0.512 284 M N 1.339 120.962 119.600 0.038 0.000 1.949 284 M HA 0.279 4.759 4.480 0.000 0.000 0.234 284 M C -1.451 174.869 176.300 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 0.016 nan 8.290 nan 0.000 0.357 285 M N 2.560 122.183 119.600 0.039 0.000 2.494 285 M HA 0.591 5.071 4.480 0.000 0.000 0.300 285 M C -0.866 175.454 176.300 0.034 0.000 1.189 285 M CA -0.049 55.270 55.300 0.030 0.000 0.982 285 M CB 1.425 34.044 32.600 0.031 0.000 1.534 285 M HN 0.568 nan 8.290 nan 0.000 0.488 286 R N 2.765 123.280 120.500 0.024 0.000 2.604 286 R HA 0.672 5.013 4.340 0.000 0.000 0.281 286 R C -2.075 174.238 176.300 0.022 0.000 1.020 286 R CA -0.473 55.645 56.100 0.031 0.000 0.899 286 R CB 1.245 31.564 30.300 0.031 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 -0.283 175.853 176.117 0.032 0.000 1.028 287 I CA -1.011 60.302 61.300 0.022 0.000 1.082 287 I CB 2.176 40.184 38.000 0.014 0.000 1.264 287 I HN 0.625 nan 8.210 nan 0.000 0.429 288 N N 6.029 124.744 118.700 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 0.040 0.000 1.103 288 N CA -0.518 52.558 53.050 0.044 0.000 0.954 288 N CB 0.938 39.442 38.487 0.029 0.000 1.085 288 N HN 0.523 nan 8.380 nan 0.000 0.485 289 W N 6.094 127.317 121.300 -0.128 0.000 2.223 289 W HA 0.046 4.706 4.660 -0.000 0.000 0.334 289 W C -0.475 175.958 176.519 -0.144 0.000 1.334 289 W CA 0.157 57.385 57.345 -0.195 0.000 1.246 289 W CB 0.953 30.267 29.460 -0.245 0.000 1.184 289 W HN 0.628 nan 8.180 nan 0.000 0.563 290 K N 3.394 123.236 120.400 -0.931 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 -1.186 0.000 1.638 290 K CA 0.253 56.123 56.287 -0.695 0.000 0.935 290 K CB 0.200 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 -0.283 119.527 120.400 -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 1.044 33.393 32.500 -0.253 0.000 1.359 291 K HN 0.147 nan 8.250 nan 0.000 0.441 292 W N -0.143 120.884 121.300 -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 0.011 0.000 1.212 292 W CA 0.383 57.606 57.345 -0.203 0.000 1.271 292 W CB -0.032 29.362 29.460 -0.111 0.000 1.126 292 W HN 0.707 nan 8.180 nan 0.000 0.535 293 W N 0.347 121.791 121.300 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 1.858 59.393 57.345 0.316 0.000 1.264 293 W CB -0.693 28.904 29.460 0.228 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.265 120.299 119.800 0.389 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 2.497 58.435 55.803 0.225 0.000 0.844 294 Q CB -0.714 28.013 28.738 -0.019 0.000 0.898 294 Q HN 0.143 nan 8.270 nan 0.000 0.426 295 V N 0.275 120.236 119.914 0.079 0.000 2.252 295 V HA -0.274 3.846 4.120 0.000 0.000 0.249 295 V C 2.023 178.157 176.094 0.066 0.000 1.056 295 V CA 2.191 64.490 62.300 -0.002 0.000 1.022 295 V CB -0.798 30.943 31.823 -0.136 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.276 118.771 119.950 0.162 0.000 2.134 296 F HA -0.176 4.351 4.527 0.000 0.000 0.299 296 F C 2.313 178.142 175.800 0.049 0.000 1.097 296 F CA 1.892 59.938 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 0.237 120.707 120.300 0.285 0.000 2.128 297 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 297 Y C 2.671 178.625 175.900 0.091 0.000 1.154 297 Y CA 2.067 60.270 58.100 0.171 0.000 1.149 297 Y CB -1.246 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 -0.692 114.023 114.554 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 1.552 63.797 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 0.096 nan 8.240 nan 0.000 0.435 299 V N 1.141 121.160 119.914 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 1.424 63.824 62.300 0.167 0.000 1.038 299 V CB -0.662 31.231 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 0.023 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 -0.629 30.891 31.823 -0.505 0.000 0.650 300 V HN 0.579 nan 8.190 nan 0.000 0.449 301 D N -0.993 119.381 120.400 -0.043 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.760 176.839 176.300 -0.367 0.000 0.972 301 D CA 1.301 55.184 54.000 -0.195 0.000 0.887 301 D CB -0.011 40.605 40.800 -0.306 0.000 0.915 301 D HN 0.666 nan 8.370 nan 0.000 0.497 302 Y N -1.227 119.153 120.300 0.132 0.000 2.696 302 Y HA 0.136 4.686 4.550 0.000 0.000 0.255 302 Y C 1.619 177.604 175.900 0.142 0.000 1.103 302 Y CA -0.552 57.626 58.100 0.130 0.000 1.126 302 Y CB 0.698 39.218 38.460 0.099 0.000 1.197 302 Y HN -0.247 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 2.185 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 -0.056 118.814 118.700 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 1.164 54.352 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 0.969 120.897 119.800 0.212 0.000 2.084 305 Q HA 0.006 4.346 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 0.790 56.694 55.803 0.167 0.000 0.844 305 Q CB -0.316 28.543 28.738 0.201 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.259 120.908 120.570 0.131 0.000 2.252 306 I HA -0.228 3.942 4.170 0.000 0.000 0.245 306 I C 2.106 178.276 176.117 0.088 0.000 1.102 306 I CA 0.604 61.964 61.300 0.101 0.000 1.385 306 I CB -0.240 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 0.612 121.217 120.570 0.058 0.000 2.252 307 I HA -0.292 3.878 4.170 0.000 0.000 0.245 307 I C 2.567 178.726 176.117 0.071 0.000 1.102 307 I CA 1.549 62.851 61.300 0.004 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 0.869 120.708 119.800 0.065 0.000 2.226 308 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 308 Q C 1.996 178.048 176.000 0.086 0.000 0.975 308 Q CA 1.593 57.442 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 -0.525 122.346 122.820 0.086 0.000 2.235 309 A HA 0.045 4.365 4.320 0.000 0.000 0.208 309 A C 1.174 178.812 177.584 0.090 0.000 1.172 309 A CA 0.380 52.462 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 0.237 176.631 176.300 0.157 0.000 1.539 310 M CA 0.184 55.576 55.300 0.154 0.000 1.845 310 M CB 0.307 33.050 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 0.254 0.000 2.818 311 S HA -0.017 4.453 4.470 0.000 0.000 0.848 311 S C -1.129 173.472 174.600 0.001 0.000 0.793 311 S CA 0.165 58.491 58.200 0.210 0.000 1.537 311 S CB -0.551 62.756 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