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_G 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 0.619 121.183 120.570 -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 60.644 61.300 -0.011 0.000 1.127 59 I CB 2.023 40.016 38.000 -0.012 0.000 1.304 59 I HN 0.311 nan 8.210 nan 0.000 0.446 60 T N 3.660 118.206 114.554 -0.013 0.000 2.933 60 T HA 0.026 4.376 4.350 0.000 0.000 0.306 60 T C 1.062 175.752 174.700 -0.017 0.000 1.045 60 T CA 0.206 62.297 62.100 -0.014 0.000 1.143 60 T CB 0.650 69.509 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 0.608 175.495 174.900 -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 -0.134 115.552 115.700 -0.024 0.000 2.549 62 S HA 0.267 4.737 4.470 0.000 0.000 0.286 62 S C 0.352 174.929 174.600 -0.039 0.000 1.314 62 S CA -0.369 57.816 58.200 -0.026 0.000 1.062 62 S CB 1.249 64.434 63.200 -0.024 0.000 0.865 62 S HN 0.038 nan 8.310 nan 0.000 0.498 63 M N 3.236 122.814 119.600 -0.038 0.000 3.213 63 M HA 0.207 4.687 4.480 0.000 0.000 0.275 63 M C 0.788 177.052 176.300 -0.058 0.000 1.424 63 M CA -0.334 54.935 55.300 -0.052 0.000 1.561 63 M CB -0.665 31.917 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 0.594 176.844 176.300 -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 -1.399 113.074 114.554 -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 62.727 62.100 -0.180 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 2.024 124.694 122.820 -0.250 0.000 3.095 66 A HA 0.600 4.920 4.320 0.000 0.000 0.301 66 A C -0.027 177.487 177.584 -0.117 0.000 1.432 66 A CA -0.486 51.466 52.037 -0.142 0.000 1.140 66 A CB -0.166 18.785 19.000 -0.082 0.000 1.174 66 A HN 0.629 nan 8.150 nan 0.000 0.546 67 Y N 0.644 120.951 120.300 0.012 0.000 2.526 67 Y HA 0.241 4.791 4.550 0.000 0.000 0.330 67 Y C 1.131 177.040 175.900 0.014 0.000 1.156 67 Y CA 0.501 58.610 58.100 0.014 0.000 1.419 67 Y CB 0.729 39.199 38.460 0.016 0.000 1.250 67 Y HN 0.624 nan 8.280 nan 0.000 0.540 68 A N 4.616 127.522 122.820 0.143 0.000 2.350 68 A HA 0.206 4.526 4.320 0.000 0.000 0.293 68 A C -0.039 177.605 177.584 0.099 0.000 1.231 68 A CA -1.111 50.980 52.037 0.091 0.000 0.883 68 A CB -0.630 18.404 19.000 0.056 0.000 1.133 68 A HN 0.815 nan 8.150 nan 0.000 0.533 69 N N 2.894 121.641 118.700 0.079 0.000 2.353 69 N HA 0.103 4.843 4.740 0.000 0.000 0.248 69 N C 0.504 176.049 175.510 0.057 0.000 1.240 69 N CA 0.948 54.037 53.050 0.064 0.000 0.862 69 N CB 0.422 38.938 38.487 0.047 0.000 1.086 69 N HN 0.691 nan 8.380 nan 0.000 0.453 70 S N 0.788 116.522 115.700 0.056 0.000 4.158 70 S HA -0.281 4.189 4.470 0.000 0.000 0.615 70 S C 0.721 175.370 174.600 0.080 0.000 1.866 70 S CA 2.148 60.386 58.200 0.064 0.000 4.249 70 S CB -1.905 61.330 63.200 0.059 0.000 0.202 70 S HN 1.232 nan 8.310 nan 0.000 0.455 71 T N 0.021 114.624 114.554 0.081 0.000 11.540 71 T HA -0.219 4.131 4.350 0.000 0.000 0.374 71 T C 0.951 175.702 174.700 0.085 0.000 1.748 71 T CA 1.627 63.773 62.100 0.075 0.000 2.871 71 T CB -1.253 67.658 68.868 0.072 0.000 2.347 71 T HN 0.649 nan 8.240 nan 0.000 0.592 72 Q N 0.873 120.765 119.800 0.153 0.000 2.364 72 Q HA 0.044 4.384 4.340 0.000 0.000 0.207 72 Q C 2.056 178.390 176.000 0.557 0.000 0.970 72 Q CA 1.309 57.276 55.803 0.274 0.000 0.888 72 Q CB -0.070 29.052 28.738 0.640 0.000 0.951 72 Q HN 0.669 nan 8.270 nan 0.000 0.469 73 E N 0.864 121.253 120.200 0.315 0.000 2.481 73 E HA -0.112 4.238 4.350 0.000 0.000 0.195 73 E C 0.973 177.652 176.600 0.132 0.000 1.047 73 E CA 0.235 56.769 56.400 0.222 0.000 0.867 73 E CB 0.358 30.087 29.700 0.048 0.000 0.858 73 E HN 0.396 nan 8.360 nan 0.000 0.513 74 E N -0.728 119.521 120.200 0.081 0.000 2.201 74 E HA -0.008 4.342 4.350 0.000 0.000 0.193 74 E C 1.719 178.291 176.600 -0.045 0.000 0.957 74 E CA 0.824 57.236 56.400 0.019 0.000 0.858 74 E CB 0.373 30.086 29.700 0.021 0.000 0.816 74 E HN 0.107 nan 8.360 nan 0.000 0.475 75 T N 0.914 115.390 114.554 -0.130 0.000 2.857 75 T HA -0.076 4.274 4.350 0.000 0.000 0.266 75 T C 1.439 175.740 174.700 -0.664 0.000 1.048 75 T CA 0.873 62.772 62.100 -0.335 0.000 1.139 75 T CB -0.251 68.351 68.868 -0.443 0.000 0.874 75 T HN 0.067 nan 8.240 nan 0.000 0.455 76 F N 1.220 120.825 119.950 -0.575 0.000 2.134 76 F HA 0.040 4.567 4.527 -0.000 0.000 0.299 76 F C 2.111 177.625 175.800 -0.476 0.000 1.097 76 F CA 0.825 58.345 58.000 -0.799 0.000 1.264 76 F CB -0.641 38.026 39.000 -0.555 0.000 1.001 76 F HN 0.089 nan 8.300 nan 0.000 0.479 77 L N -1.199 119.973 121.223 -0.084 0.000 2.068 77 L HA -0.104 4.236 4.340 0.000 0.000 0.204 77 L C 2.113 178.954 176.870 -0.048 0.000 1.076 77 L CA 1.516 56.327 54.840 -0.049 0.000 0.753 77 L CB -0.897 41.153 42.059 -0.014 0.000 0.910 77 L HN 0.068 nan 8.230 nan 0.000 0.439 78 T N -1.238 113.284 114.554 -0.054 0.000 3.015 78 T HA 0.057 4.407 4.350 0.000 0.000 0.250 78 T C 0.904 175.615 174.700 0.019 0.000 1.057 78 T CA 0.271 62.366 62.100 -0.009 0.000 1.066 78 T CB 0.179 69.049 68.868 0.004 0.000 0.959 78 T HN 0.355 nan 8.240 nan 0.000 0.488 79 S N 2.038 117.742 115.700 0.008 0.000 2.687 79 S HA 0.570 5.040 4.470 0.000 0.000 0.283 79 S C 0.011 174.761 174.600 0.250 0.000 1.170 79 S CA -0.796 57.502 58.200 0.163 0.000 1.008 79 S CB 1.211 64.634 63.200 0.373 0.000 1.026 79 S HN 0.298 nan 8.310 nan 0.000 0.541 80 T N -0.033 114.746 114.554 0.374 0.000 2.859 80 T HA 0.645 4.995 4.350 0.000 0.000 0.281 80 T C -0.729 174.206 174.700 0.392 0.000 1.005 80 T CA -0.826 61.512 62.100 0.397 0.000 1.025 80 T CB 1.040 70.060 68.868 0.254 0.000 0.977 80 T HN 0.605 nan 8.240 nan 0.000 0.458 81 L N 2.239 123.569 121.223 0.178 0.000 2.325 81 L HA 0.659 4.999 4.340 0.000 0.000 0.281 81 L C -1.183 175.640 176.870 -0.077 0.000 1.004 81 L CA -0.761 53.999 54.840 -0.133 0.000 0.823 81 L CB 0.996 42.520 42.059 -0.892 0.000 1.236 81 L HN 0.978 nan 8.230 nan 0.000 0.415 82 c N 6.005 124.611 118.600 0.011 0.000 2.301 82 c HA 0.542 5.112 4.570 0.000 0.000 0.323 82 c C -0.049 173.989 174.090 -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 43.060 42.510 0.107 0.000 2.195 82 c HN 0.670 nan 8.230 nan 0.000 0.477 83 L N 4.213 125.292 121.223 -0.241 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.919 175.909 176.870 -0.071 0.000 1.044 83 L CA -0.301 54.523 54.840 -0.027 0.000 0.807 83 L CB 0.560 42.658 42.059 0.065 0.000 1.192 83 L HN 0.614 nan 8.230 nan 0.000 0.425 84 Y N 3.467 123.889 120.300 0.203 0.000 2.331 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 84 Y C -0.119 175.920 175.900 0.233 0.000 0.992 84 Y CA -0.687 57.488 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 0.392 nan 8.280 nan 0.000 0.469 85 Y N 1.896 122.336 120.300 0.233 0.000 2.638 85 Y HA 0.832 5.382 4.550 0.000 0.000 0.339 85 Y C -3.294 172.158 175.900 -0.747 0.000 1.084 85 Y CA -3.644 54.431 58.100 -0.042 0.000 1.068 85 Y CB 1.140 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 0.181 nan 4.420 nan 0.000 0.282 86 P C -0.034 177.018 177.300 -0.414 0.000 1.259 86 P CA -0.195 62.296 63.100 -1.014 0.000 0.826 86 P CB 2.146 33.520 31.700 -0.543 0.000 1.064 87 T N 0.870 115.246 114.554 -0.297 0.000 2.622 87 T HA -0.196 4.154 4.350 0.000 0.000 0.266 87 T C 1.608 176.194 174.700 -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 2.031 122.140 120.200 -0.151 0.000 2.169 88 E HA -0.247 4.103 4.350 0.000 0.000 0.202 88 E C 2.410 178.817 176.600 -0.323 0.000 1.016 88 E CA 1.287 57.621 56.400 -0.110 0.000 0.817 88 E CB -0.543 29.183 29.700 0.043 0.000 0.736 88 E HN 0.546 nan 8.360 nan 0.000 0.462 89 A N 1.991 124.372 122.820 -0.731 0.000 1.851 89 A HA -0.101 4.219 4.320 0.000 0.000 0.216 89 A C 2.567 179.488 177.584 -1.103 0.000 1.195 89 A CA 2.222 53.212 52.037 -1.746 0.000 0.622 89 A CB -0.942 16.862 19.000 -1.994 0.000 0.831 89 A HN 0.388 nan 8.150 nan 0.000 0.444 90 A N -1.291 121.033 122.820 -0.826 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 -1.323 17.403 19.000 -0.457 0.000 0.819 90 A HN 0.450 nan 8.150 nan 0.000 0.442 91 T N -0.305 114.046 114.554 -0.338 0.000 2.759 91 T HA -0.186 4.164 4.350 0.000 0.000 0.269 91 T C 1.782 176.387 174.700 -0.158 0.000 1.042 91 T CA 1.610 63.598 62.100 -0.187 0.000 1.140 91 T CB -0.245 68.566 68.868 -0.095 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.312 120.417 120.200 -0.159 0.000 2.268 92 E HA -0.045 4.305 4.350 0.000 0.000 0.195 92 E C 1.958 178.524 176.600 -0.057 0.000 0.995 92 E CA 0.554 56.944 56.400 -0.017 0.000 0.836 92 E CB -0.156 29.657 29.700 0.188 0.000 0.763 92 E HN 0.517 nan 8.360 nan 0.000 0.491 93 I N 0.637 121.030 120.570 -0.296 0.000 2.500 93 I HA -0.150 4.020 4.170 0.000 0.000 0.252 93 I C 0.806 176.908 176.117 -0.024 0.000 1.142 93 I CA 0.381 61.499 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 1.412 120.042 118.700 -0.117 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.523 175.017 175.510 0.050 0.000 1.097 94 N CA 0.755 53.793 53.050 -0.019 0.000 0.710 94 N CB -0.907 37.593 38.487 0.022 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.104 119.347 120.400 0.085 0.000 2.457 95 D HA 0.324 4.964 4.640 0.000 0.000 0.240 95 D C 0.484 176.905 176.300 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 0.250 119.023 118.700 0.121 0.000 2.463 96 N HA -0.062 4.678 4.740 0.000 0.000 0.181 96 N C 0.705 176.231 175.510 0.027 0.000 1.078 96 N CA 0.379 53.474 53.050 0.076 0.000 0.902 96 N CB 0.388 38.894 38.487 0.031 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.539 115.193 115.700 0.053 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 3.171 124.386 121.300 -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 0.965 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 0.609 120.041 120.400 -1.612 0.000 2.103 99 K HA -0.218 4.102 4.320 0.000 0.000 0.207 99 K C 1.718 177.740 176.600 -0.963 0.000 1.048 99 K CA 2.013 57.151 56.287 -1.915 0.000 0.930 99 K CB -0.566 30.859 32.500 -1.792 0.000 0.716 99 K HN 0.044 nan 8.250 nan 0.000 0.444 100 D N 0.778 120.849 120.400 -0.547 0.000 2.084 100 D HA -0.106 4.534 4.640 0.000 0.000 0.196 100 D C 1.664 177.877 176.300 -0.146 0.000 0.985 100 D CA 1.534 55.376 54.000 -0.264 0.000 0.826 100 D CB -0.156 40.538 40.800 -0.177 0.000 0.978 100 D HN 0.022 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 1.192 63.286 62.100 -0.009 0.000 1.156 101 T CB -0.486 68.441 68.868 0.098 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.901 122.080 121.223 -0.074 0.000 2.127 102 L HA -0.131 4.209 4.340 0.000 0.000 0.211 102 L C 2.818 179.694 176.870 0.011 0.000 1.089 102 L CA 0.984 55.762 54.840 -0.105 0.000 0.757 102 L CB -0.602 41.390 42.059 -0.111 0.000 0.899 102 L HN 0.267 nan 8.230 nan 0.000 0.434 103 S N -0.755 115.010 115.700 0.107 0.000 2.383 103 S HA -0.204 4.266 4.470 0.000 0.000 0.227 103 S C 1.911 176.632 174.600 0.202 0.000 1.026 103 S CA 1.102 59.459 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 0.522 120.379 119.800 0.095 0.000 2.119 104 Q HA 0.078 4.418 4.340 0.000 0.000 0.201 104 Q C 2.080 178.138 176.000 0.097 0.000 0.972 104 Q CA 0.863 56.718 55.803 0.085 0.000 0.847 104 Q CB -0.281 28.482 28.738 0.042 0.000 0.903 104 Q HN 0.455 nan 8.270 nan 0.000 0.433 105 L N -0.557 120.694 121.223 0.048 0.000 2.191 105 L HA -0.140 4.200 4.340 0.000 0.000 0.212 105 L C 1.888 178.797 176.870 0.065 0.000 1.103 105 L CA 0.939 55.783 54.840 0.007 0.000 0.769 105 L CB -0.235 41.760 42.059 -0.107 0.000 0.908 105 L HN 0.251 nan 8.230 nan 0.000 0.438 106 F N -0.324 119.688 119.950 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 0.230 58.314 58.000 0.140 0.000 1.445 106 F CB 0.127 39.187 39.000 0.099 0.000 1.081 106 F HN 0.023 nan 8.300 nan 0.000 0.558 107 L N -0.991 120.441 121.223 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 1.411 56.406 54.840 0.258 0.000 0.755 107 L CB -1.162 40.993 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 1.868 176.668 174.700 0.167 0.000 1.040 108 T CA 1.467 63.647 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 0.487 121.063 120.400 0.294 0.000 2.574 109 K HA 0.102 4.422 4.320 0.000 0.000 0.193 109 K C 1.362 178.273 176.600 0.518 0.000 1.035 109 K CA 0.766 57.298 56.287 0.408 0.000 0.982 109 K CB -0.322 32.500 32.500 0.537 0.000 0.795 109 K HN 0.642 nan 8.250 nan 0.000 0.491 110 G N 0.769 109.789 108.800 0.367 0.000 2.167 110 G HA2 -0.172 3.788 3.960 0.000 0.000 0.194 110 G HA3 -0.172 3.788 3.960 0.000 0.000 0.194 110 G C -0.964 174.127 174.900 0.319 0.000 1.027 110 G CA -0.499 44.690 45.100 0.148 0.000 0.717 110 G HN 0.152 nan 8.290 nan 0.000 0.501 111 W N 1.446 122.902 121.300 0.261 0.000 2.362 111 W HA 0.545 5.205 4.660 0.000 0.000 0.316 111 W C -1.679 174.899 176.519 0.097 0.000 1.024 111 W CA -2.649 54.786 57.345 0.150 0.000 1.270 111 W CB 1.414 30.857 29.460 -0.029 0.000 1.273 111 W HN 0.027 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 0.883 64.064 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 0.942 115.558 114.554 0.103 0.000 2.527 113 T HA -0.263 4.087 4.350 0.000 0.000 0.258 113 T C 2.009 176.732 174.700 0.039 0.000 1.175 113 T CA 1.857 64.003 62.100 0.076 0.000 1.168 113 T CB -1.922 66.975 68.868 0.047 0.000 0.860 113 T HN 0.571 nan 8.240 nan 0.000 0.429 114 G N 0.199 109.014 108.800 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 1.580 176.462 174.900 -0.030 0.000 1.151 114 G CA 0.840 45.927 45.100 -0.022 0.000 0.800 114 G HN 0.616 nan 8.290 nan 0.000 0.523 115 S N -0.839 114.892 115.700 0.050 0.000 2.362 115 S HA 0.063 4.533 4.470 0.000 0.000 0.221 115 S C 1.109 175.768 174.600 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 2.507 122.369 119.914 -0.087 0.000 2.465 116 V HA 0.399 4.519 4.120 0.000 0.000 0.279 116 V C -1.065 174.862 176.094 -0.278 0.000 1.045 116 V CA -0.545 61.616 62.300 -0.232 0.000 0.938 116 V CB 0.569 32.107 31.823 -0.474 0.000 0.986 116 V HN 0.381 nan 8.190 nan 0.000 0.467 117 Y N 3.872 124.042 120.300 -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 -0.338 0.000 1.033 117 Y CA -1.219 56.811 58.100 -0.117 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 3.077 123.052 119.950 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 56.768 58.000 0.054 0.000 1.060 118 F CB 0.749 39.768 39.000 0.031 0.000 1.282 118 F HN 0.101 nan 8.300 nan 0.000 0.450 119 K N 2.733 123.002 120.400 -0.219 0.000 2.213 119 K HA 0.312 4.632 4.320 0.000 0.000 0.270 119 K C -0.153 176.147 176.600 -0.499 0.000 1.002 119 K CA -0.467 55.635 56.287 -0.308 0.000 0.868 119 K CB 1.196 33.458 32.500 -0.397 0.000 1.093 119 K HN 0.598 nan 8.250 nan 0.000 0.454 120 E N 3.237 123.211 120.200 -0.377 0.000 1.993 120 E HA 0.080 4.430 4.350 0.000 0.000 0.271 120 E C -0.651 175.875 176.600 -0.124 0.000 1.008 120 E CA -0.600 55.536 56.400 -0.440 0.000 0.814 120 E CB 0.109 29.699 29.700 -0.183 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.159 120.394 120.300 -0.107 0.000 2.316 121 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 121 Y C 1.292 177.209 175.900 0.028 0.000 1.083 121 Y CA -0.778 57.349 58.100 0.046 0.000 1.206 121 Y CB 0.787 39.303 38.460 0.094 0.000 1.195 121 Y HN 0.249 nan 8.280 nan 0.000 0.497 122 T N -1.438 113.188 114.554 0.120 0.000 3.100 122 T HA 0.117 4.467 4.350 0.000 0.000 0.253 122 T C -0.267 174.507 174.700 0.124 0.000 1.118 122 T CA 0.431 62.542 62.100 0.018 0.000 1.058 122 T CB -0.410 68.480 68.868 0.036 0.000 0.953 122 T HN 0.827 nan 8.240 nan 0.000 0.515 123 D N -0.517 120.086 120.400 0.339 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 -1.097 53.104 54.000 0.335 0.000 0.808 123 D CB 0.613 41.526 40.800 0.188 0.000 1.448 123 D HN 0.073 nan 8.370 nan 0.000 0.433 124 I N 0.620 121.371 120.570 0.301 0.000 2.493 124 I HA -0.167 4.003 4.170 0.000 0.000 0.254 124 I C 2.395 178.599 176.117 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 -0.191 122.705 122.820 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 2.020 54.102 52.037 0.076 0.000 0.614 125 A CB -0.705 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 -1.420 114.354 115.700 0.123 0.000 2.368 126 S HA -0.136 4.334 4.470 0.000 0.000 0.224 126 S C 1.795 176.460 174.600 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 62.735 63.200 0.138 0.000 0.838 126 S HN 0.587 nan 8.310 nan 0.000 0.462 127 F N 3.182 123.143 119.950 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 -0.122 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 -0.251 115.316 115.700 -0.222 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 1.467 59.480 58.200 -0.313 0.000 0.993 128 S CB -1.379 61.752 63.200 -0.115 0.000 0.808 128 S HN 0.252 nan 8.310 nan 0.000 0.478 129 V N 2.444 122.245 119.914 -0.188 0.000 2.232 129 V HA -0.076 4.044 4.120 0.000 0.000 0.239 129 V C 2.566 178.556 176.094 -0.172 0.000 1.040 129 V CA 2.000 64.211 62.300 -0.147 0.000 0.996 129 V CB -0.872 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 0.482 120.805 120.400 -0.128 0.000 2.363 130 D HA -0.014 4.626 4.640 0.000 0.000 0.220 130 D C -1.382 174.857 176.300 -0.102 0.000 0.994 130 D CA -0.425 53.528 54.000 -0.078 0.000 0.890 130 D CB -0.826 39.972 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 -0.712 176.441 177.300 -0.244 0.000 1.337 131 P CA 0.292 63.141 63.100 -0.419 0.000 0.945 131 P CB -1.232 29.879 31.700 -0.982 0.000 1.664 132 Q N 1.143 120.891 119.800 -0.088 0.000 2.344 132 Q HA 0.238 4.578 4.340 0.000 0.000 0.253 132 Q C 0.315 176.351 176.000 0.060 0.000 1.050 132 Q CA -0.502 55.287 55.803 -0.024 0.000 0.912 132 Q CB 0.564 29.310 28.738 0.013 0.000 1.258 132 Q HN 0.406 nan 8.270 nan 0.000 0.443 133 L N 3.248 124.480 121.223 0.015 0.000 2.562 133 L HA -0.103 4.237 4.340 0.000 0.000 0.271 133 L C 0.780 177.750 176.870 0.166 0.000 1.167 133 L CA 0.147 55.040 54.840 0.088 0.000 0.917 133 L CB -0.128 41.927 42.059 -0.007 0.000 1.187 133 L HN 0.749 nan 8.230 nan 0.000 0.482 134 Y N 4.622 125.010 120.300 0.147 0.000 2.347 134 Y HA -0.013 4.537 4.550 0.000 0.000 0.294 134 Y C 1.431 177.300 175.900 -0.052 0.000 1.117 134 Y CA -0.150 57.959 58.100 0.015 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 -0.167 118.405 118.600 -0.047 0.000 2.407 135 c HA 0.389 4.959 4.570 0.000 0.000 0.366 135 c C 1.579 175.632 174.090 -0.063 0.000 1.213 135 c CA -0.749 55.492 56.329 -0.146 0.000 2.011 135 c CB 1.201 43.721 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 -0.025 176.133 176.300 -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 40.498 40.800 -0.015 0.000 0.949 136 D HN 0.755 nan 8.370 nan 0.000 0.446 137 Y N 0.349 120.684 120.300 0.058 0.000 2.341 137 Y HA 0.359 4.909 4.550 0.000 0.000 0.338 137 Y C 0.275 176.224 175.900 0.081 0.000 0.965 137 Y CA -0.778 57.360 58.100 0.064 0.000 1.108 137 Y CB 1.185 39.686 38.460 0.068 0.000 1.180 137 Y HN -0.237 nan 8.280 nan 0.000 0.458 138 N N 2.558 121.399 118.700 0.235 0.000 2.407 138 N HA 0.417 5.157 4.740 0.000 0.000 0.277 138 N C -1.659 174.001 175.510 0.250 0.000 0.995 138 N CA -0.495 52.731 53.050 0.293 0.000 0.903 138 N CB 3.010 41.653 38.487 0.259 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.850 122.929 119.914 0.275 0.000 2.407 139 V HA 0.397 4.517 4.120 0.000 0.000 0.291 139 V C -0.831 175.436 176.094 0.288 0.000 1.018 139 V CA -0.580 61.849 62.300 0.215 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 -0.569 175.627 176.094 0.169 0.000 1.031 140 V CA -0.574 61.850 62.300 0.208 0.000 0.881 140 V CB 1.576 33.423 31.823 0.040 0.000 0.982 140 V HN 0.831 nan 8.190 nan 0.000 0.451 141 L N 8.060 129.431 121.223 0.246 0.000 2.265 141 L HA 0.552 4.892 4.340 0.000 0.000 0.288 141 L C 0.086 177.160 176.870 0.340 0.000 1.058 141 L CA 0.556 55.564 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 4.383 124.142 119.600 0.265 0.000 2.134 142 M HA 0.342 4.822 4.480 0.000 0.000 0.310 142 M C -0.349 176.105 176.300 0.257 0.000 0.966 142 M CA -0.525 54.930 55.300 0.258 0.000 0.922 142 M CB 1.822 34.501 32.600 0.132 0.000 1.537 142 M HN 0.347 nan 8.290 nan 0.000 0.424 143 K N 4.058 124.645 120.400 0.311 0.000 2.263 143 K HA 0.239 4.559 4.320 0.000 0.000 0.272 143 K C -1.041 175.674 176.600 0.190 0.000 1.033 143 K CA -0.407 56.008 56.287 0.213 0.000 0.884 143 K CB 0.940 33.582 32.500 0.238 0.000 1.107 143 K HN 0.790 nan 8.250 nan 0.000 0.460 144 Y N 4.475 124.770 120.300 -0.009 0.000 2.916 144 Y HA -0.173 4.377 4.550 0.000 0.000 0.344 144 Y C -0.792 175.081 175.900 -0.044 0.000 1.282 144 Y CA 0.132 58.218 58.100 -0.023 0.000 1.604 144 Y CB 0.437 38.871 38.460 -0.042 0.000 1.207 144 Y HN 0.485 nan 8.280 nan 0.000 0.561 145 D N 6.169 126.889 120.400 0.533 0.000 2.462 145 D HA 0.278 4.918 4.640 0.000 0.000 0.245 145 D C 0.466 176.964 176.300 0.330 0.000 1.122 145 D CA -0.065 54.145 54.000 0.350 0.000 0.864 145 D CB 1.818 42.721 40.800 0.172 0.000 1.098 145 D HN 0.734 nan 8.370 nan 0.000 0.541 146 A N 1.670 124.824 122.820 0.557 0.000 2.067 146 A HA -0.091 4.229 4.320 0.000 0.000 0.219 146 A C 1.838 179.471 177.584 0.082 0.000 1.158 146 A CA 1.185 53.403 52.037 0.302 0.000 0.661 146 A CB -0.069 19.272 19.000 0.568 0.000 0.801 146 A HN 0.459 nan 8.150 nan 0.000 0.452 147 T N -0.077 114.534 114.554 0.095 0.000 3.043 147 T HA 0.139 4.489 4.350 0.000 0.000 0.263 147 T C 1.296 176.015 174.700 0.031 0.000 1.094 147 T CA 0.633 62.763 62.100 0.050 0.000 1.127 147 T CB -0.155 68.744 68.868 0.052 0.000 0.905 147 T HN 0.361 nan 8.240 nan 0.000 0.490 148 L N 1.184 122.430 121.223 0.038 0.000 2.611 148 L HA 0.217 4.557 4.340 0.000 0.000 0.229 148 L C 2.467 179.337 176.870 0.001 0.000 1.137 148 L CA 0.091 54.949 54.840 0.030 0.000 0.901 148 L CB -0.434 41.660 42.059 0.058 0.000 1.098 148 L HN 0.274 nan 8.230 nan 0.000 0.456 149 Q N 1.015 120.791 119.800 -0.040 0.000 2.082 149 Q HA -0.300 4.040 4.340 0.000 0.000 0.211 149 Q C 2.182 178.157 176.000 -0.042 0.000 1.002 149 Q CA 2.211 57.965 55.803 -0.080 0.000 0.868 149 Q CB -0.127 28.538 28.738 -0.121 0.000 0.931 149 Q HN 0.467 nan 8.270 nan 0.000 0.414 150 L N 0.995 122.203 121.223 -0.025 0.000 2.201 150 L HA -0.148 4.192 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 1.735 56.568 54.840 -0.012 0.000 0.775 150 L CB -0.291 41.765 42.059 -0.005 0.000 0.913 150 L HN 0.228 nan 8.230 nan 0.000 0.440 151 D N -0.755 119.646 120.400 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 1.604 55.611 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 2.297 178.606 176.300 0.015 0.000 1.065 152 M CA 1.002 56.314 55.300 0.020 0.000 1.122 152 M CB -0.170 32.435 32.600 0.008 0.000 1.365 152 M HN -0.111 nan 8.290 nan 0.000 0.411 153 S N 0.510 116.212 115.700 0.003 0.000 2.356 153 S HA -0.130 4.340 4.470 0.000 0.000 0.223 153 S C 1.715 176.326 174.600 0.018 0.000 1.032 153 S CA 1.267 59.472 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 0.732 120.935 120.200 0.005 0.000 2.106 154 E HA -0.104 4.246 4.350 0.000 0.000 0.192 154 E C 2.080 178.664 176.600 -0.027 0.000 0.984 154 E CA 0.786 57.179 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 0.986 122.198 121.223 -0.018 0.000 2.109 155 L HA -0.056 4.284 4.340 0.000 0.000 0.207 155 L C 2.234 179.109 176.870 0.010 0.000 1.086 155 L CA 1.599 56.421 54.840 -0.030 0.000 0.760 155 L CB -0.419 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 -0.770 122.075 122.820 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 1.793 53.867 52.037 0.062 0.000 0.617 156 A CB -1.047 17.985 19.000 0.052 0.000 0.827 156 A HN 0.509 nan 8.150 nan 0.000 0.443 157 D N -0.305 120.155 120.400 0.100 0.000 2.190 157 D HA -0.144 4.496 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 1.250 55.366 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 0.468 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 2.538 179.516 176.870 0.179 0.000 1.076 158 L CA 0.446 55.365 54.840 0.133 0.000 0.761 158 L CB -0.154 41.800 42.059 -0.175 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.309 120.298 120.570 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 0.068 0.000 1.084 159 I CA 1.225 62.546 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 0.289 121.559 121.223 0.078 0.000 2.353 160 L HA -0.143 4.197 4.340 0.000 0.000 0.220 160 L C 0.423 177.310 176.870 0.029 0.000 1.133 160 L CA 1.032 55.904 54.840 0.054 0.000 0.798 160 L CB -0.702 41.388 42.059 0.052 0.000 0.922 160 L HN 0.353 nan 8.230 nan 0.000 0.445 161 N N -1.135 117.599 118.700 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 -0.107 0.000 1.203 161 N CA -0.733 52.264 53.050 -0.088 0.000 0.838 161 N CB 1.411 39.752 38.487 -0.242 0.000 1.306 161 N HN -0.156 nan 8.380 nan 0.000 0.510 162 E N 0.656 120.699 120.200 -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 -0.292 56.001 56.400 -0.179 0.000 0.799 162 E CB 0.444 30.053 29.700 -0.152 0.000 1.088 162 E HN 0.324 nan 8.360 nan 0.000 0.397 163 W N 4.024 125.301 121.300 -0.040 0.000 2.761 163 W HA 0.541 5.201 4.660 0.000 0.000 0.340 163 W C -1.128 175.370 176.519 -0.035 0.000 1.072 163 W CA -0.985 56.338 57.345 -0.037 0.000 1.215 163 W CB 1.441 30.877 29.460 -0.040 0.000 1.420 163 W HN 0.361 nan 8.180 nan 0.000 0.519 164 L N 3.874 125.247 121.223 0.250 0.000 2.376 164 L HA 0.733 5.073 4.340 0.000 0.000 0.275 164 L C -1.050 175.910 176.870 0.151 0.000 0.987 164 L CA -0.339 54.578 54.840 0.128 0.000 0.828 164 L CB 0.759 42.850 42.059 0.052 0.000 1.249 164 L HN 0.532 nan 8.230 nan 0.000 0.409 165 c N 2.942 121.595 118.600 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 55.349 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 1.187 119.876 118.700 -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 -0.870 52.155 53.050 -0.042 0.000 0.773 166 N CB 2.074 40.535 38.487 -0.044 0.000 1.490 166 N HN 0.453 nan 8.380 nan 0.000 0.486 167 P HA 0.408 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 -0.281 62.764 63.100 -0.091 0.000 0.821 167 P CB 1.284 32.947 31.700 -0.062 0.000 1.013 168 M N 1.578 121.083 119.600 -0.158 0.000 2.383 168 M HA 0.278 4.758 4.480 0.000 0.000 0.325 168 M C -0.045 176.240 176.300 -0.024 0.000 1.092 168 M CA -0.395 54.792 55.300 -0.189 0.000 0.961 168 M CB 1.915 34.206 32.600 -0.514 0.000 1.672 168 M HN 0.218 nan 8.290 nan 0.000 0.438 169 D N 3.587 124.043 120.400 0.093 0.000 2.485 169 D HA 0.300 4.940 4.640 0.000 0.000 0.229 169 D C 0.810 177.234 176.300 0.208 0.000 1.101 169 D CA -0.132 53.951 54.000 0.137 0.000 0.906 169 D CB 0.609 41.507 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 2.064 178.207 176.117 0.045 0.000 1.125 170 I CA 0.935 62.307 61.300 0.121 0.000 1.392 170 I CB -0.081 37.962 38.000 0.071 0.000 1.065 170 I HN 0.307 nan 8.210 nan 0.000 0.424 171 T N 1.222 115.802 114.554 0.044 0.000 2.614 171 T HA -0.081 4.269 4.350 0.000 0.000 0.263 171 T C 1.703 176.387 174.700 -0.028 0.000 1.055 171 T CA 1.102 63.206 62.100 0.007 0.000 1.162 171 T CB -0.103 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 -0.912 120.298 121.223 -0.021 0.000 2.509 172 L HA 0.318 4.658 4.340 0.000 0.000 0.222 172 L C -0.422 176.128 176.870 -0.533 0.000 1.123 172 L CA 0.817 55.502 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 -0.892 119.434 120.300 0.043 0.000 2.399 173 Y HA 0.331 4.881 4.550 0.000 0.000 0.327 173 Y C -0.294 175.577 175.900 -0.048 0.000 1.111 173 Y CA -1.715 56.392 58.100 0.012 0.000 1.047 173 Y CB 1.069 39.530 38.460 0.002 0.000 1.259 173 Y HN 0.050 nan 8.280 nan 0.000 0.434 174 Y N 2.390 122.688 120.300 -0.004 0.000 2.327 174 Y HA 0.679 5.229 4.550 0.000 0.000 0.336 174 Y C -0.779 175.043 175.900 -0.129 0.000 1.035 174 Y CA -1.551 56.428 58.100 -0.201 0.000 1.165 174 Y CB 0.202 38.599 38.460 -0.104 0.000 1.181 174 Y HN 0.520 nan 8.280 nan 0.000 0.494 175 Y N 1.230 121.566 120.300 0.061 0.000 2.645 175 Y HA 0.728 5.278 4.550 0.000 0.000 0.341 175 Y C -0.360 175.642 175.900 0.171 0.000 1.234 175 Y CA -1.509 56.606 58.100 0.026 0.000 1.352 175 Y CB 0.480 38.934 38.460 -0.010 0.000 1.556 175 Y HN 0.644 nan 8.280 nan 0.000 0.607 176 Q N -0.869 119.190 119.800 0.432 0.000 2.438 176 Q HA 0.401 4.741 4.340 0.000 0.000 0.272 176 Q C -2.093 174.024 176.000 0.195 0.000 0.994 176 Q CA -1.008 54.921 55.803 0.211 0.000 0.887 176 Q CB 1.822 30.590 28.738 0.050 0.000 1.432 176 Q HN 0.711 nan 8.270 nan 0.000 0.392 177 Q N 0.939 120.731 119.800 -0.013 0.000 2.230 177 Q HA 0.384 4.724 4.340 0.000 0.000 0.248 177 Q C -0.089 175.883 176.000 -0.046 0.000 0.915 177 Q CA -0.018 55.742 55.803 -0.072 0.000 0.900 177 Q CB 1.692 30.248 28.738 -0.304 0.000 1.229 177 Q HN 0.831 nan 8.270 nan 0.000 0.439 178 T N -0.301 114.240 114.554 -0.022 0.000 3.004 178 T HA 0.007 4.357 4.350 0.000 0.000 0.243 178 T C 0.066 174.750 174.700 -0.028 0.000 1.020 178 T CA 0.654 62.744 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 0.532 120.913 120.400 -0.032 0.000 2.714 179 D HA 0.142 4.782 4.640 0.000 0.000 0.278 179 D C 0.449 176.724 176.300 -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 41.922 40.800 -0.029 0.000 1.444 179 D HN 0.265 nan 8.370 nan 0.000 0.568 180 E N -0.600 119.577 120.200 -0.039 0.000 2.510 180 E HA -0.047 4.303 4.350 0.000 0.000 0.202 180 E C 0.619 177.195 176.600 -0.039 0.000 1.072 180 E CA 0.671 57.047 56.400 -0.039 0.000 0.883 180 E CB -0.159 29.519 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 51.550 52.037 -0.044 0.000 0.946 181 A CB 0.264 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 1.564 120.266 118.700 0.003 0.000 2.457 182 N HA 0.318 5.058 4.740 0.000 0.000 0.250 182 N C -0.985 174.516 175.510 -0.014 0.000 0.982 182 N CA 0.088 53.155 53.050 0.028 0.000 0.941 182 N CB 0.497 38.986 38.487 0.003 0.000 1.120 182 N HN 0.058 nan 8.380 nan 0.000 0.505 183 K N 1.948 122.400 120.400 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 1.586 34.175 32.500 0.148 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.824 124.119 121.300 -0.008 0.000 2.288 184 W HA 0.428 5.088 4.660 0.000 0.000 0.325 184 W C -0.013 176.440 176.519 -0.110 0.000 1.019 184 W CA -0.958 56.350 57.345 -0.062 0.000 1.403 184 W CB -0.313 29.136 29.460 -0.017 0.000 1.226 184 W HN 0.281 nan 8.180 nan 0.000 0.391 185 I N 4.357 124.933 120.570 0.010 0.000 2.297 185 I HA 0.147 4.317 4.170 0.000 0.000 0.291 185 I C 0.427 176.483 176.117 -0.102 0.000 1.033 185 I CA -0.094 61.120 61.300 -0.142 0.000 1.253 185 I CB 0.436 38.198 38.000 -0.397 0.000 1.396 185 I HN 0.130 nan 8.210 nan 0.000 0.476 186 S N 7.842 123.506 115.700 -0.060 0.000 2.532 186 S HA 0.907 5.377 4.470 0.000 0.000 0.301 186 S C -0.457 174.103 174.600 -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 65.598 63.200 -0.005 0.000 1.056 186 S HN 0.712 nan 8.310 nan 0.000 0.494 187 M N 0.681 120.242 119.600 -0.066 0.000 2.490 187 M HA 0.785 5.265 4.480 0.000 0.000 0.286 187 M C -0.700 175.570 176.300 -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 34.034 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 0.261 4.221 3.960 0.000 0.000 0.272 188 G HA3 0.261 4.221 3.960 0.000 0.000 0.272 188 G C -0.382 174.510 174.900 -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 -0.636 115.059 115.700 -0.008 0.000 2.365 189 S HA 0.103 4.573 4.470 0.000 0.000 0.221 189 S C 1.301 175.903 174.600 0.002 0.000 1.037 189 S CA 2.004 60.204 58.200 -0.000 0.000 1.060 189 S CB -0.320 62.880 63.200 0.000 0.000 0.974 189 S HN 1.420 nan 8.310 nan 0.000 0.427 190 S N -0.530 115.171 115.700 0.000 0.000 2.721 190 S HA 0.377 4.847 4.470 0.000 0.000 0.264 190 S C -1.045 173.556 174.600 0.002 0.000 1.161 190 S CA -0.667 57.535 58.200 0.003 0.000 1.113 190 S CB 0.853 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 0.685 5.255 4.570 0.000 0.000 0.333 191 c C 0.279 174.379 174.090 0.017 0.000 1.183 191 c CA 0.017 56.350 56.329 0.007 0.000 1.692 191 c CB -0.972 41.540 42.510 0.004 0.000 2.274 191 c HN 0.866 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 3.451 124.058 120.570 0.061 0.000 2.339 193 I HA 0.403 4.573 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 -0.790 60.566 61.300 0.094 0.000 1.191 193 I CB 1.266 39.346 38.000 0.134 0.000 1.343 193 I HN 0.275 nan 8.210 nan 0.000 0.458 194 K N 5.399 125.879 120.400 0.134 0.000 2.221 194 K HA 0.762 5.082 4.320 0.000 0.000 0.258 194 K C -1.080 175.713 176.600 0.323 0.000 0.944 194 K CA -0.764 55.642 56.287 0.200 0.000 0.823 194 K CB 3.027 35.628 32.500 0.168 0.000 1.113 194 K HN 0.268 nan 8.250 nan 0.000 0.431 195 V N 1.328 121.402 119.914 0.267 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.104 174.876 176.094 -0.190 0.000 1.084 195 V CA -0.811 61.581 62.300 0.154 0.000 0.963 195 V CB 1.992 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 6.548 124.901 118.600 -0.412 0.000 2.660 196 c HA 0.552 5.122 4.570 0.000 0.000 0.336 196 c C -2.760 171.087 174.090 -0.405 0.000 1.058 196 c CA -1.867 54.050 56.329 -0.687 0.000 1.368 196 c CB 1.123 42.752 42.510 -1.468 0.000 1.884 196 c HN 0.735 nan 8.230 nan 0.000 0.454 197 P HA 0.188 nan 4.420 nan 0.000 0.267 197 P C -0.962 176.297 177.300 -0.070 0.000 1.205 197 P CA 0.530 63.510 63.100 -0.200 0.000 0.765 197 P CB 0.721 32.279 31.700 -0.236 0.000 0.828 198 L N 3.527 124.787 121.223 0.062 0.000 2.317 198 L HA 0.390 4.730 4.340 0.000 0.000 0.281 198 L C 1.341 178.223 176.870 0.019 0.000 1.024 198 L CA -0.947 53.867 54.840 -0.043 0.000 0.810 198 L CB 1.119 43.076 42.059 -0.169 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.107 118.581 118.700 -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 -0.165 52.890 53.050 0.008 0.000 0.959 199 N CB 0.659 39.141 38.487 -0.010 0.000 1.204 199 N HN 0.644 nan 8.380 nan 0.000 0.550 200 T N -2.582 111.992 114.554 0.034 0.000 3.541 200 T HA -0.005 4.345 4.350 0.000 0.000 0.255 200 T C 0.544 175.267 174.700 0.039 0.000 1.158 200 T CA 0.535 62.664 62.100 0.048 0.000 1.000 200 T CB -0.274 68.618 68.868 0.041 0.000 1.008 200 T HN 0.462 nan 8.240 nan 0.000 0.568 201 Q N -0.172 119.637 119.800 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 0.754 29.485 28.738 -0.011 0.000 1.150 201 Q HN 0.675 nan 8.270 nan 0.000 0.482 202 T N 0.491 115.000 114.554 -0.075 0.000 4.897 202 T HA -0.135 4.215 4.350 0.000 0.000 0.293 202 T C -0.366 174.209 174.700 -0.208 0.000 1.495 202 T CA 0.234 62.198 62.100 -0.227 0.000 2.723 202 T CB -1.301 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 1.122 122.260 121.223 -0.140 0.000 2.331 203 L HA 0.778 5.118 4.340 0.000 0.000 0.275 203 L C 1.242 178.034 176.870 -0.130 0.000 1.022 203 L CA -0.070 54.701 54.840 -0.115 0.000 0.812 203 L CB 0.862 42.878 42.059 -0.070 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.701 110.422 108.800 -0.132 0.000 2.636 204 G HA2 0.367 4.327 3.960 0.000 0.000 0.246 204 G HA3 0.367 4.327 3.960 0.000 0.000 0.246 204 G C -0.567 174.263 174.900 -0.116 0.000 1.216 204 G CA -0.156 44.851 45.100 -0.156 0.000 0.854 204 G HN 0.635 nan 8.290 nan 0.000 0.572 205 I N 0.801 121.294 120.570 -0.128 0.000 2.563 205 I HA 0.478 4.648 4.170 0.000 0.000 0.276 205 I C 0.824 176.878 176.117 -0.104 0.000 1.074 205 I CA 0.446 61.691 61.300 -0.091 0.000 1.124 205 I CB 0.456 38.416 38.000 -0.066 0.000 1.225 205 I HN 0.992 nan 8.210 nan 0.000 0.482 206 G N 4.786 113.534 108.800 -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 -0.094 174.748 174.900 -0.097 0.000 0.984 206 G CA -0.039 45.014 45.100 -0.078 0.000 0.660 206 G HN 1.011 nan 8.290 nan 0.000 0.525 207 c N -1.788 116.740 118.600 -0.122 0.000 3.312 207 c HA 0.779 5.349 4.570 0.000 0.000 0.332 207 c C -0.473 173.552 174.090 -0.109 0.000 1.340 207 c CA -1.692 54.554 56.329 -0.138 0.000 1.265 207 c CB 1.193 43.513 42.510 -0.317 0.000 1.563 207 c HN 0.527 nan 8.230 nan 0.000 0.471 208 L N 2.271 123.473 121.223 -0.034 0.000 2.276 208 L HA 0.425 4.765 4.340 0.000 0.000 0.286 208 L C 1.671 178.584 176.870 0.072 0.000 1.024 208 L CA 0.032 54.874 54.840 0.004 0.000 0.826 208 L CB 1.828 43.906 42.059 0.032 0.000 1.211 208 L HN 1.019 nan 8.230 nan 0.000 0.422 209 T N -2.750 111.806 114.554 0.002 0.000 3.093 209 T HA -0.156 4.194 4.350 0.000 0.000 0.270 209 T C 1.297 176.086 174.700 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 0.645 nan 8.240 nan 0.000 0.562 210 T N 0.528 115.148 114.554 0.110 0.000 3.033 210 T HA 0.111 4.461 4.350 0.000 0.000 0.248 210 T C 0.360 175.092 174.700 0.053 0.000 1.040 210 T CA 0.247 62.384 62.100 0.062 0.000 1.133 210 T CB 0.062 68.945 68.868 0.026 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.902 122.359 120.400 0.096 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.053 177.396 176.300 0.071 0.000 1.088 211 D CA -0.252 53.773 54.000 0.042 0.000 0.854 211 D CB 1.461 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 0.638 115.065 114.554 -0.211 0.000 3.139 212 T HA -0.018 4.332 4.350 0.000 0.000 0.267 212 T C 1.492 176.123 174.700 -0.115 0.000 1.164 212 T CA 0.632 62.386 62.100 -0.576 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 0.160 4.480 4.320 0.000 0.000 0.209 213 A C 2.381 180.025 177.584 0.099 0.000 1.161 213 A CA 0.987 53.044 52.037 0.033 0.000 0.782 213 A CB -0.634 18.374 19.000 0.013 0.000 0.816 213 A HN 0.676 nan 8.150 nan 0.000 0.477 214 T N -4.062 110.609 114.554 0.195 0.000 3.054 214 T HA 0.363 4.713 4.350 0.000 0.000 0.255 214 T C 0.309 175.131 174.700 0.204 0.000 1.035 214 T CA -0.459 61.739 62.100 0.163 0.000 0.941 214 T CB -0.416 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 2.948 122.883 119.950 -0.025 0.000 2.472 215 F HA 0.433 4.960 4.527 0.000 0.000 0.312 215 F C 0.857 176.644 175.800 -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 39.372 39.000 -0.022 0.000 1.228 215 F HN 0.062 nan 8.300 nan 0.000 0.567 216 E N 0.718 120.984 120.200 0.109 0.000 2.129 216 E HA 0.155 4.505 4.350 0.000 0.000 0.268 216 E C -0.886 175.770 176.600 0.094 0.000 0.900 216 E CA -0.564 55.870 56.400 0.056 0.000 0.755 216 E CB 1.241 30.930 29.700 -0.018 0.000 1.117 216 E HN 0.497 nan 8.360 nan 0.000 0.410 217 E N 1.926 122.175 120.200 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 1.348 121.310 119.914 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 0.074 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 0.797 19.834 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 0.539 175.251 174.700 0.020 0.000 1.239 220 T CA 0.736 62.851 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 2.594 125.424 122.820 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 0.344 52.389 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 -0.300 119.908 120.200 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 -0.675 55.732 56.400 0.011 0.000 0.902 222 E CB 0.702 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 -0.202 120.199 120.400 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 0.454 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 0.221 121.424 121.223 -0.033 0.000 2.588 224 L HA 0.349 4.689 4.340 0.000 0.000 0.263 224 L C -1.999 174.844 176.870 -0.045 0.000 0.935 224 L CA -0.588 54.215 54.840 -0.061 0.000 0.891 224 L CB 2.267 44.277 42.059 -0.081 0.000 1.318 224 L HN -0.327 nan 8.230 nan 0.000 0.409 225 V N 6.310 126.193 119.914 -0.051 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.490 175.583 176.094 -0.035 0.000 1.071 225 V CA -0.332 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 0.613 nan 8.190 nan 0.000 0.425 226 I N 4.297 124.847 120.570 -0.033 0.000 2.347 226 I HA 0.319 4.489 4.170 0.000 0.000 0.283 226 I C 0.307 176.435 176.117 0.019 0.000 1.058 226 I CA -0.088 61.189 61.300 -0.038 0.000 1.202 226 I CB 1.497 39.459 38.000 -0.063 0.000 1.386 226 I HN 0.574 nan 8.210 nan 0.000 0.475 227 T N 3.471 118.069 114.554 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 -0.050 0.000 0.995 227 T CA -0.517 61.635 62.100 0.086 0.000 1.092 227 T CB 1.593 70.617 68.868 0.260 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.008 122.359 120.400 -0.082 0.000 2.757 228 D HA 0.463 5.103 4.640 0.000 0.000 0.249 228 D C -0.957 175.249 176.300 -0.158 0.000 1.168 228 D CA -0.450 53.449 54.000 -0.169 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 -0.260 0.000 3.046 229 V HA 0.374 4.494 4.120 0.000 0.000 0.316 229 V C 0.512 176.571 176.094 -0.058 0.000 1.104 229 V CA -1.112 61.139 62.300 -0.082 0.000 1.006 229 V CB 1.773 33.637 31.823 0.069 0.000 1.058 229 V HN 0.400 nan 8.190 nan 0.000 0.440 230 V N 2.341 122.285 119.914 0.050 0.000 2.506 230 V HA -0.036 4.084 4.120 0.000 0.000 0.296 230 V C 0.520 176.601 176.094 -0.022 0.000 1.004 230 V CA 0.405 62.718 62.300 0.022 0.000 1.150 230 V CB -0.645 31.215 31.823 0.062 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.637 125.006 120.400 -0.051 0.000 2.525 231 D HA 0.193 4.833 4.640 0.000 0.000 0.235 231 D C 1.160 177.438 176.300 -0.038 0.000 1.137 231 D CA 1.620 55.582 54.000 -0.064 0.000 0.868 231 D CB 1.014 41.783 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 -0.203 174.697 174.900 -0.001 0.000 1.062 232 G CA 0.000 45.091 45.100 -0.015 0.000 0.815 232 G HN 0.462 nan 8.290 nan 0.000 0.497 233 V N 0.287 120.178 119.914 -0.037 0.000 2.733 233 V HA 0.448 4.568 4.120 0.000 0.000 0.306 233 V C -0.126 175.920 176.094 -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 2.352 121.139 118.700 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 0.469 0.000 1.168 234 N CA -0.087 53.143 53.050 0.300 0.000 0.979 234 N CB 0.782 39.688 38.487 0.699 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 2.459 32.398 29.762 0.294 0.000 1.648 235 H HN 0.220 nan 8.280 nan 0.000 0.529 236 K N 3.135 123.576 120.400 0.068 0.000 2.297 236 K HA 0.185 4.505 4.320 0.000 0.000 0.286 236 K C -0.966 175.698 176.600 0.106 0.000 1.053 236 K CA -0.576 55.738 56.287 0.046 0.000 0.940 236 K CB 0.773 33.316 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 -0.979 175.940 176.870 0.081 0.000 1.036 237 L CA 0.033 54.883 54.840 0.017 0.000 0.807 237 L CB 1.650 43.589 42.059 -0.199 0.000 1.231 237 L HN 0.630 nan 8.230 nan 0.000 0.438 238 D N 3.146 123.609 120.400 0.104 0.000 2.378 238 D HA 0.414 5.054 4.640 0.000 0.000 0.265 238 D C -1.198 175.100 176.300 -0.004 0.000 1.229 238 D CA -0.231 53.754 54.000 -0.025 0.000 0.914 238 D CB 0.839 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 1.473 121.390 119.914 0.005 0.000 3.109 239 V HA 0.471 4.591 4.120 0.000 0.000 0.317 239 V C 1.217 177.304 176.094 -0.012 0.000 1.074 239 V CA -0.709 61.597 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 0.652 nan 8.190 nan 0.000 0.458 240 T N -2.450 112.099 114.554 -0.009 0.000 3.540 240 T HA 0.063 4.413 4.350 0.000 0.000 0.269 240 T C 1.269 175.961 174.700 -0.013 0.000 1.481 240 T CA 0.165 62.256 62.100 -0.016 0.000 1.224 240 T CB -0.578 68.282 68.868 -0.013 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.527 114.019 114.554 -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 1.167 63.259 62.100 -0.013 0.000 1.118 241 T CB -0.636 68.226 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 -0.050 4.270 4.320 0.000 0.000 0.216 242 A C 2.703 180.281 177.584 -0.011 0.000 1.190 242 A CA 2.352 54.382 52.037 -0.012 0.000 0.617 242 A CB -1.236 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 -5.193 109.355 114.554 -0.010 0.000 3.040 243 T HA 0.292 4.642 4.350 0.000 0.000 0.250 243 T C 0.318 175.012 174.700 -0.011 0.000 1.058 243 T CA 0.272 62.367 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 0.897 119.489 118.600 -0.013 0.000 2.667 244 c HA 0.814 5.384 4.570 0.000 0.000 0.323 244 c C -0.077 174.000 174.090 -0.022 0.000 1.214 244 c CA -0.489 55.830 56.329 -0.016 0.000 1.721 244 c CB 1.897 44.401 42.510 -0.010 0.000 2.275 244 c HN 0.454 nan 8.230 nan 0.000 0.491 245 T N 2.273 116.809 114.554 -0.031 0.000 2.879 245 T HA 0.528 4.878 4.350 0.000 0.000 0.290 245 T C -1.036 173.632 174.700 -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 4.911 125.443 120.570 -0.064 0.000 2.433 246 I HA 0.667 4.837 4.170 0.000 0.000 0.292 246 I C -0.643 175.385 176.117 -0.147 0.000 1.001 246 I CA -0.932 60.314 61.300 -0.091 0.000 1.119 246 I CB 0.824 38.776 38.000 -0.079 0.000 1.289 246 I HN 0.632 nan 8.210 nan 0.000 0.438 247 R N 4.931 125.347 120.500 -0.141 0.000 2.750 247 R HA 0.382 4.722 4.340 0.000 0.000 0.281 247 R C -1.148 175.079 176.300 -0.121 0.000 0.972 247 R CA -0.887 55.124 56.100 -0.149 0.000 0.912 247 R CB 1.345 31.583 30.300 -0.103 0.000 1.187 247 R HN 0.603 nan 8.270 nan 0.000 0.464 248 N N 2.274 120.895 118.700 -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 0.495 nan 8.380 nan 0.000 0.505 249 c N 3.086 121.774 118.600 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 0.295 0.000 1.229 249 c CA -1.063 55.400 56.329 0.222 0.000 1.867 249 c CB 1.044 43.708 42.510 0.257 0.000 2.319 249 c HN 0.530 nan 8.230 nan 0.000 0.515 250 K N 2.181 122.719 120.400 0.231 0.000 2.235 250 K HA 0.369 4.689 4.320 0.000 0.000 0.266 250 K C -0.170 176.443 176.600 0.022 0.000 0.980 250 K CA -0.367 55.990 56.287 0.117 0.000 0.849 250 K CB 2.174 34.700 32.500 0.045 0.000 1.098 250 K HN 0.745 nan 8.250 nan 0.000 0.445 251 K N 3.067 123.352 120.400 -0.190 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 0.566 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 -4.809 116.131 121.223 -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 -0.715 53.957 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 1.775 110.461 108.800 -0.191 0.000 2.368 253 G HA2 0.463 4.423 3.960 0.000 0.000 0.233 253 G HA3 0.463 4.423 3.960 0.000 0.000 0.233 253 G C -2.696 172.100 174.900 -0.173 0.000 1.267 253 G CA 0.196 45.209 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 -0.535 176.725 177.300 -0.066 0.000 1.300 254 P CA -0.994 62.046 63.100 -0.099 0.000 0.828 254 P CB 1.295 32.952 31.700 -0.071 0.000 1.235 255 R N 1.188 121.664 120.500 -0.040 0.000 2.343 255 R HA 0.220 4.560 4.340 0.000 0.000 0.320 255 R C -0.031 176.262 176.300 -0.013 0.000 0.956 255 R CA -0.364 55.721 56.100 -0.026 0.000 0.836 255 R CB 0.999 31.294 30.300 -0.009 0.000 1.151 255 R HN 0.427 nan 8.270 nan 0.000 0.450 256 E N 2.524 122.709 120.200 -0.024 0.000 2.303 256 E HA 0.087 4.437 4.350 0.000 0.000 0.211 256 E C 0.019 176.604 176.600 -0.024 0.000 1.223 256 E CA 0.045 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 0.466 nan 8.360 nan 0.000 0.441 257 N N -0.904 117.793 118.700 -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 0.015 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 1.678 121.634 119.914 0.071 0.000 3.221 258 V HA 0.078 4.198 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 1.036 63.390 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 3.185 126.068 122.820 0.106 0.000 3.044 259 A HA 0.533 4.853 4.320 0.000 0.000 0.289 259 A C -0.848 176.793 177.584 0.095 0.000 1.236 259 A CA -0.486 51.608 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 0.758 nan 8.150 nan 0.000 0.564 260 V N 2.798 122.762 119.914 0.084 0.000 2.475 260 V HA -0.007 4.113 4.120 0.000 0.000 0.292 260 V C 0.369 176.511 176.094 0.080 0.000 1.003 260 V CA 1.090 63.441 62.300 0.084 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 5.275 125.902 120.570 0.094 0.000 2.321 261 I HA 0.323 4.493 4.170 0.000 0.000 0.291 261 I C 0.298 176.471 176.117 0.094 0.000 0.998 261 I CA -0.095 61.256 61.300 0.085 0.000 1.227 261 I CB 1.225 39.276 38.000 0.086 0.000 1.368 261 I HN 0.614 nan 8.210 nan 0.000 0.466 262 Q N 5.929 125.776 119.800 0.079 0.000 2.296 262 Q HA 0.441 4.781 4.340 0.000 0.000 0.257 262 Q C -1.223 174.829 176.000 0.086 0.000 0.942 262 Q CA -0.613 55.242 55.803 0.088 0.000 0.939 262 Q CB 1.567 30.347 28.738 0.070 0.000 1.198 262 Q HN 0.529 nan 8.270 nan 0.000 0.429 263 V N 3.046 123.021 119.914 0.101 0.000 2.435 263 V HA 0.763 4.883 4.120 0.000 0.000 0.290 263 V C 0.637 176.789 176.094 0.095 0.000 1.030 263 V CA 0.031 62.376 62.300 0.075 0.000 0.881 263 V CB 0.583 32.413 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 0.348 4.308 3.960 0.000 0.000 0.226 264 G HA3 0.348 4.308 3.960 0.000 0.000 0.226 264 G C 0.573 175.589 174.900 0.194 0.000 1.381 264 G CA -0.091 45.042 45.100 0.055 0.000 0.867 264 G HN 2.435 nan 8.290 nan 0.000 0.552 265 G N -1.284 107.602 108.800 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 0.810 175.804 174.900 0.157 0.000 1.322 265 G CA 1.794 47.075 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 0.164 0.000 2.548 266 S HA 0.572 5.042 4.470 0.000 0.000 0.278 266 S C -1.551 173.097 174.600 0.081 0.000 1.150 266 S CA 0.614 58.869 58.200 0.091 0.000 0.907 266 S CB 2.079 65.321 63.200 0.070 0.000 1.108 266 S HN 1.855 nan 8.310 nan 0.000 0.459 267 D N 1.202 121.631 120.400 0.049 0.000 2.592 267 D HA 0.816 5.456 4.640 0.000 0.000 0.263 267 D C -0.984 175.324 176.300 0.012 0.000 1.132 267 D CA -0.928 53.084 54.000 0.020 0.000 0.996 267 D CB 1.495 42.304 40.800 0.015 0.000 1.442 267 D HN 0.906 nan 8.370 nan 0.000 0.486 268 V N -0.571 119.343 119.914 -0.000 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 -0.012 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 4.506 125.723 121.223 -0.009 0.000 2.409 269 L HA 0.579 4.919 4.340 0.000 0.000 0.272 269 L C -1.238 175.628 176.870 -0.008 0.000 0.980 269 L CA -0.459 54.373 54.840 -0.013 0.000 0.826 269 L CB 2.039 44.095 42.059 -0.005 0.000 1.268 269 L HN 0.652 nan 8.230 nan 0.000 0.407 270 D N 5.156 125.550 120.400 -0.010 0.000 2.473 270 D HA 0.239 4.879 4.640 0.000 0.000 0.226 270 D C 0.532 176.833 176.300 0.001 0.000 1.089 270 D CA -0.351 53.646 54.000 -0.005 0.000 0.883 270 D CB 1.102 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 0.934 121.509 120.570 0.008 0.000 3.884 271 I HA 0.185 4.355 4.170 0.000 0.000 0.330 271 I C 0.188 176.319 176.117 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 38.074 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 1.023 175.732 174.700 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 0.148 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 0.150 4.470 4.320 0.000 0.000 0.216 273 A C 1.197 178.781 177.584 -0.001 0.000 1.156 273 A CA 0.611 52.654 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 -2.187 174.110 176.300 -0.006 0.000 1.231 274 D CA -0.871 53.124 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 0.104 nan 8.370 nan 0.000 0.571 275 P HA 0.143 nan 4.420 nan 0.000 0.308 275 P C 0.829 178.125 177.300 -0.006 0.000 1.311 275 P CA 0.551 63.647 63.100 -0.006 0.000 1.044 275 P CB 0.736 32.433 31.700 -0.005 0.000 1.561 276 T N -3.697 110.852 114.554 -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 0.992 63.087 62.100 -0.008 0.000 1.141 276 T CB -0.884 67.978 68.868 -0.009 0.000 0.881 276 T HN -0.099 nan 8.240 nan 0.000 0.461 277 T N 1.837 116.386 114.554 -0.009 0.000 2.929 277 T HA 0.705 5.055 4.350 0.000 0.000 0.284 277 T C -0.906 173.789 174.700 -0.007 0.000 1.014 277 T CA -0.470 61.625 62.100 -0.009 0.000 1.051 277 T CB 1.390 70.251 68.868 -0.012 0.000 1.028 277 T HN 0.466 nan 8.240 nan 0.000 0.485 278 A N 4.227 127.043 122.820 -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 50.756 52.037 -0.005 0.000 0.740 278 A CB 0.794 19.792 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 1.710 33.403 31.700 -0.012 0.000 1.018 280 Q N 1.909 121.709 119.800 -0.001 0.000 2.394 280 Q HA 0.364 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 1.834 30.574 28.738 0.003 0.000 1.226 280 Q HN 0.572 nan 8.270 nan 0.000 0.476 281 T N -1.727 112.831 114.554 0.007 0.000 2.948 281 T HA 0.405 4.755 4.350 0.000 0.000 0.285 281 T C 0.945 175.654 174.700 0.015 0.000 1.019 281 T CA -0.723 61.382 62.100 0.009 0.000 1.013 281 T CB 1.475 70.347 68.868 0.008 0.000 1.117 281 T HN 0.397 nan 8.240 nan 0.000 0.533 282 E N 0.203 120.414 120.200 0.018 0.000 2.152 282 E HA -0.076 4.274 4.350 0.000 0.000 0.192 282 E C 1.560 178.180 176.600 0.033 0.000 0.983 282 E CA 0.439 56.853 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 0.675 121.197 120.500 0.036 0.000 2.535 283 R HA 0.141 4.481 4.340 0.000 0.000 0.233 283 R C 0.523 176.851 176.300 0.046 0.000 1.202 283 R CA 0.206 56.334 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 1.338 120.961 119.600 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 -0.633 54.689 55.300 0.037 0.000 0.800 284 M CB 1.051 33.667 32.600 0.028 0.000 1.697 284 M HN 0.017 nan 8.290 nan 0.000 0.357 285 M N 2.552 122.175 119.600 0.039 0.000 2.494 285 M HA 0.592 5.072 4.480 0.000 0.000 0.300 285 M C -0.866 175.454 176.300 0.034 0.000 1.189 285 M CA -0.050 55.269 55.300 0.031 0.000 0.982 285 M CB 1.427 34.045 32.600 0.031 0.000 1.534 285 M HN 0.567 nan 8.290 nan 0.000 0.488 286 R N 2.758 123.272 120.500 0.024 0.000 2.604 286 R HA 0.672 5.012 4.340 0.000 0.000 0.281 286 R C -2.075 174.239 176.300 0.023 0.000 1.020 286 R CA -0.473 55.646 56.100 0.031 0.000 0.899 286 R CB 1.243 31.562 30.300 0.032 0.000 1.205 286 R HN 0.844 nan 8.270 nan 0.000 0.450 287 I N 2.791 123.380 120.570 0.031 0.000 2.569 287 I HA 0.255 4.425 4.170 0.000 0.000 0.296 287 I C -0.281 175.854 176.117 0.031 0.000 1.028 287 I CA -1.011 60.302 61.300 0.022 0.000 1.082 287 I CB 2.175 40.183 38.000 0.013 0.000 1.264 287 I HN 0.625 nan 8.210 nan 0.000 0.429 288 N N 6.031 124.746 118.700 0.025 0.000 2.411 288 N HA 0.036 4.776 4.740 0.000 0.000 0.259 288 N C -0.491 175.043 175.510 0.039 0.000 1.103 288 N CA -0.518 52.558 53.050 0.043 0.000 0.954 288 N CB 0.937 39.441 38.487 0.028 0.000 1.085 288 N HN 0.523 nan 8.380 nan 0.000 0.485 289 W N 6.092 127.315 121.300 -0.129 0.000 2.223 289 W HA 0.045 4.705 4.660 0.000 0.000 0.334 289 W C -0.474 175.958 176.519 -0.145 0.000 1.334 289 W CA 0.160 57.388 57.345 -0.195 0.000 1.246 289 W CB 0.952 30.264 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 -0.933 0.000 2.720 290 K HA 0.223 4.543 4.320 0.000 0.000 0.231 290 K C -0.214 175.673 176.600 -1.188 0.000 1.638 290 K CA 0.252 56.121 56.287 -0.696 0.000 0.935 290 K CB 0.199 32.489 32.500 -0.351 0.000 1.982 290 K HN 0.232 nan 8.250 nan 0.000 0.400 291 K N -0.285 119.525 120.400 -0.984 0.000 2.482 291 K HA 0.203 4.523 4.320 0.000 0.000 0.257 291 K C 0.746 176.930 176.600 -0.693 0.000 0.969 291 K CA -0.473 55.329 56.287 -0.809 0.000 0.842 291 K CB 1.042 33.391 32.500 -0.253 0.000 1.359 291 K HN 0.148 nan 8.250 nan 0.000 0.441 292 W N -0.147 120.881 121.300 -0.454 0.000 2.388 292 W HA -0.093 4.567 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 0.380 57.603 57.345 -0.203 0.000 1.271 292 W CB -0.031 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 0.349 121.794 121.300 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 1.860 59.394 57.345 0.316 0.000 1.264 293 W CB -0.692 28.905 29.460 0.228 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.264 120.297 119.800 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 2.496 58.434 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 0.274 120.236 119.914 0.079 0.000 2.252 295 V HA -0.274 3.846 4.120 0.000 0.000 0.249 295 V C 2.023 178.156 176.094 0.066 0.000 1.056 295 V CA 2.190 64.488 62.300 -0.002 0.000 1.022 295 V CB -0.798 30.943 31.823 -0.137 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.274 118.772 119.950 0.161 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 1.891 59.938 58.000 0.077 0.000 1.264 296 F CB -0.750 38.205 39.000 -0.076 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.240 120.711 120.300 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 -1.247 37.315 38.460 0.169 0.000 0.976 297 Y HN -0.051 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 2.124 176.969 174.700 0.241 0.000 1.037 298 T CA 1.555 63.800 62.100 0.242 0.000 1.146 298 T CB -0.754 68.259 68.868 0.242 0.000 0.865 298 T HN 0.097 nan 8.240 nan 0.000 0.435 299 V N 1.142 121.160 119.914 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 1.423 63.824 62.300 0.167 0.000 1.038 299 V CB -0.664 31.229 31.823 0.116 0.000 0.651 299 V HN 0.315 nan 8.190 nan 0.000 0.450 300 V N -0.082 119.846 119.914 0.023 0.000 2.283 300 V HA -0.218 3.902 4.120 0.000 0.000 0.243 300 V C 2.396 178.488 176.094 -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 30.890 31.823 -0.505 0.000 0.650 300 V HN 0.579 nan 8.190 nan 0.000 0.449 301 D N -0.992 119.382 120.400 -0.043 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.763 176.843 176.300 -0.367 0.000 0.972 301 D CA 1.305 55.188 54.000 -0.196 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 -1.230 119.149 120.300 0.132 0.000 2.696 302 Y HA 0.136 4.686 4.550 0.000 0.000 0.255 302 Y C 1.621 177.606 175.900 0.142 0.000 1.103 302 Y CA -0.552 57.626 58.100 0.130 0.000 1.126 302 Y CB 0.697 39.216 38.460 0.099 0.000 1.197 302 Y HN -0.247 nan 8.280 nan 0.000 0.574 303 V N -0.298 119.789 119.914 0.288 0.000 2.287 303 V HA -0.353 3.767 4.120 0.000 0.000 0.248 303 V C 1.824 178.038 176.094 0.201 0.000 1.053 303 V CA 2.188 64.625 62.300 0.229 0.000 1.027 303 V CB -0.315 31.670 31.823 0.270 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.057 118.813 118.700 0.283 0.000 2.188 304 N HA -0.150 4.590 4.740 0.000 0.000 0.184 304 N C 1.950 177.563 175.510 0.170 0.000 1.018 304 N CA 1.166 54.354 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 0.968 120.896 119.800 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 56.693 55.803 0.167 0.000 0.844 305 Q CB -0.315 28.544 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 2.106 178.276 176.117 0.088 0.000 1.102 306 I CA 0.602 61.963 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 0.614 121.218 120.570 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 1.550 62.852 61.300 0.004 0.000 1.385 307 I CB -1.162 36.739 38.000 -0.164 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.867 120.706 119.800 0.065 0.000 2.226 308 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 308 Q C 1.996 178.047 176.000 0.086 0.000 0.975 308 Q CA 1.590 57.439 55.803 0.077 0.000 0.866 308 Q CB 0.069 28.851 28.738 0.074 0.000 0.915 308 Q HN 0.492 nan 8.270 nan 0.000 0.440 309 A N -0.524 122.347 122.820 0.086 0.000 2.235 309 A HA 0.045 4.365 4.320 0.000 0.000 0.208 309 A C 1.174 178.812 177.584 0.090 0.000 1.172 309 A CA 0.381 52.463 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 -2.882 116.798 119.600 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 0.184 55.577 55.300 0.154 0.000 1.845 310 M CB 0.306 33.050 32.600 0.239 0.000 1.080 310 M HN 0.115 nan 8.290 nan 0.000 0.885 311 S N 1.265 117.118 115.700 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 -0.551 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