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 3hws_1_B DATA FIRST_RESID 62 DATA SEQUENCE SALPTPHEIR NHLDDYVIGQ EQAKKVLAVA VYNHYKRLRN GDTSNGVELG DATA SEQUENCE KSNILLIGPT GSGKTLLAET LARLLDVPFT MADATTLTEA GYVGEDVENI DATA SEQUENCE IQKLLQKCDY DVQKAQRGIV YIDQIDKISR XXXXXXXXXX XXXEGVQQAL DATA SEQUENCE LKLIEGTXXX XXXXXXRKHP QQEFLQVDTS KILFICGGAF AGLDKVISHR DATA SEQUENCE VETXXXXXXX XXXXXXXXXA SEGELLAQVE PEDLIKFGLI PEFIGRLPVV DATA SEQUENCE ATLNELSEEA LIQILKEPKN ALTKQYQALF NLEGVDLEFR DEALDAIAKK DATA SEQUENCE AMARKTGARG LRSIVEAALL DTMYDLPSME DVEKVVIDES VIDGQSEPLL DATA SEQUENCE IYG 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 62 S HA 0.000 nan 4.470 nan 0.000 0.327 62 S C 0.000 174.601 174.600 0.001 0.000 1.055 62 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 62 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 63 A N 0.122 122.945 122.820 0.006 0.000 2.340 63 A HA 0.817 5.138 4.320 0.001 0.000 0.331 63 A C -0.872 176.725 177.584 0.023 0.000 1.140 63 A CA -0.665 51.383 52.037 0.018 0.000 0.801 63 A CB 1.018 20.034 19.000 0.025 0.000 1.234 63 A HN 1.260 nan 8.150 nan 0.000 0.469 64 L N 3.802 125.054 121.223 0.049 0.000 2.319 64 L HA 0.425 4.766 4.340 0.001 0.000 0.280 64 L C -1.833 175.127 176.870 0.151 0.000 1.099 64 L CA -1.450 53.435 54.840 0.076 0.000 0.828 64 L CB 0.393 42.490 42.059 0.063 0.000 1.150 64 L HN 0.502 nan 8.230 nan 0.000 0.442 65 P HA 0.074 nan 4.420 nan 0.000 0.267 65 P C -0.504 176.859 177.300 0.105 0.000 1.209 65 P CA -0.281 62.854 63.100 0.058 0.000 0.763 65 P CB 0.063 31.736 31.700 -0.045 0.000 0.816 66 T N 1.478 116.027 114.554 -0.008 0.000 2.903 66 T HA 0.108 4.458 4.350 0.001 0.000 0.314 66 T C -1.656 172.948 174.700 -0.161 0.000 1.078 66 T CA -1.239 60.735 62.100 -0.210 0.000 1.114 66 T CB -0.019 68.774 68.868 -0.125 0.000 0.987 66 T HN 0.151 nan 8.240 nan 0.000 0.548 67 P HA -0.163 nan 4.420 nan 0.000 0.216 67 P C 1.554 178.814 177.300 -0.066 0.000 1.150 67 P CA 1.338 64.357 63.100 -0.134 0.000 0.843 67 P CB -0.122 31.472 31.700 -0.177 0.000 0.787 68 H N -0.082 118.932 119.070 -0.094 0.000 2.319 68 H HA -0.140 4.416 4.556 0.001 0.000 0.297 68 H C 1.898 177.233 175.328 0.011 0.000 1.097 68 H CA 1.624 57.650 56.048 -0.037 0.000 1.285 68 H CB -0.240 29.498 29.762 -0.041 0.000 1.368 68 H HN 0.322 nan 8.280 nan 0.000 0.495 69 E N 0.481 120.763 120.200 0.137 0.000 2.051 69 E HA -0.128 4.222 4.350 0.001 0.000 0.192 69 E C 2.455 179.137 176.600 0.136 0.000 0.991 69 E CA 0.941 57.429 56.400 0.146 0.000 0.799 69 E CB -0.054 29.686 29.700 0.065 0.000 0.748 69 E HN 0.412 nan 8.360 nan 0.000 0.449 70 I N 1.010 121.582 120.570 0.005 0.000 2.151 70 I HA -0.346 3.825 4.170 0.001 0.000 0.243 70 I C 2.819 178.981 176.117 0.076 0.000 1.080 70 I CA 1.390 62.681 61.300 -0.015 0.000 1.339 70 I CB -0.440 37.560 38.000 0.000 0.000 1.039 70 I HN 0.088 nan 8.210 nan 0.000 0.409 71 R N 1.218 121.751 120.500 0.055 0.000 2.083 71 R HA -0.192 4.148 4.340 0.001 0.000 0.237 71 R C 2.154 178.508 176.300 0.091 0.000 1.137 71 R CA 1.896 58.024 56.100 0.046 0.000 0.951 71 R CB -0.210 30.080 30.300 -0.018 0.000 0.851 71 R HN 0.363 nan 8.270 nan 0.000 0.434 72 N N 0.168 118.943 118.700 0.126 0.000 2.149 72 N HA -0.167 4.574 4.740 0.001 0.000 0.188 72 N C 1.564 177.136 175.510 0.103 0.000 1.019 72 N CA 1.466 54.578 53.050 0.103 0.000 0.857 72 N CB -0.508 38.036 38.487 0.096 0.000 0.997 72 N HN 0.421 nan 8.380 nan 0.000 0.426 73 H N 0.508 119.612 119.070 0.056 0.000 2.353 73 H HA 0.081 4.638 4.556 0.001 0.000 0.300 73 H C 2.076 177.504 175.328 0.167 0.000 1.090 73 H CA 0.810 56.920 56.048 0.104 0.000 1.327 73 H CB -0.355 29.461 29.762 0.089 0.000 1.383 73 H HN 0.132 nan 8.280 nan 0.000 0.508 74 L N 0.092 121.453 121.223 0.230 0.000 2.131 74 L HA -0.159 4.182 4.340 0.001 0.000 0.210 74 L C 1.682 178.635 176.870 0.138 0.000 1.092 74 L CA 0.990 55.931 54.840 0.169 0.000 0.759 74 L CB -0.229 41.882 42.059 0.087 0.000 0.903 74 L HN 0.223 nan 8.230 nan 0.000 0.435 75 D N 0.122 120.574 120.400 0.086 0.000 2.218 75 D HA -0.168 4.472 4.640 0.001 0.000 0.204 75 D C 1.643 177.943 176.300 0.000 0.000 0.976 75 D CA 1.059 55.079 54.000 0.033 0.000 0.853 75 D CB -0.131 40.675 40.800 0.011 0.000 0.939 75 D HN 0.335 nan 8.370 nan 0.000 0.481 76 D N -1.057 119.335 120.400 -0.013 0.000 2.234 76 D HA -0.074 4.567 4.640 0.001 0.000 0.205 76 D C 1.431 177.569 176.300 -0.271 0.000 0.962 76 D CA 0.632 54.531 54.000 -0.169 0.000 0.855 76 D CB -0.085 40.551 40.800 -0.273 0.000 0.951 76 D HN 0.377 nan 8.370 nan 0.000 0.500 77 Y N -0.241 120.041 120.300 -0.031 0.000 2.524 77 Y HA 0.196 4.747 4.550 0.001 0.000 0.270 77 Y C 0.702 176.580 175.900 -0.036 0.000 1.094 77 Y CA -0.006 58.073 58.100 -0.036 0.000 1.276 77 Y CB 0.952 39.388 38.460 -0.041 0.000 1.130 77 Y HN -0.302 nan 8.280 nan 0.000 0.536 78 V N 2.011 121.992 119.914 0.113 0.000 2.588 78 V HA 0.301 4.421 4.120 0.001 0.000 0.304 78 V C -0.497 175.611 176.094 0.023 0.000 1.042 78 V CA -1.106 61.227 62.300 0.055 0.000 0.877 78 V CB 2.172 34.023 31.823 0.048 0.000 0.996 78 V HN -0.088 nan 8.190 nan 0.000 0.425 79 I N 3.765 124.339 120.570 0.007 0.000 2.396 79 I HA 0.670 4.841 4.170 0.001 0.000 0.292 79 I C 1.033 177.150 176.117 0.000 0.000 0.999 79 I CA 0.700 61.998 61.300 -0.003 0.000 1.310 79 I CB 0.439 38.432 38.000 -0.012 0.000 1.404 79 I HN 0.937 nan 8.210 nan 0.000 0.496 80 G N 5.987 114.786 108.800 -0.002 0.000 2.569 80 G HA2 -0.264 3.696 3.960 0.001 0.000 0.259 80 G HA3 -0.264 3.696 3.960 0.001 0.000 0.259 80 G C -0.040 174.862 174.900 0.004 0.000 1.263 80 G CA 0.056 45.155 45.100 -0.001 0.000 0.928 80 G HN 0.697 nan 8.290 nan 0.000 0.572 81 Q N -1.181 118.621 119.800 0.004 0.000 2.475 81 Q HA -0.194 4.147 4.340 0.001 0.000 0.280 81 Q C 1.389 177.391 176.000 0.003 0.000 1.234 81 Q CA 1.767 57.573 55.803 0.006 0.000 0.873 81 Q CB -1.540 27.205 28.738 0.011 0.000 1.256 81 Q HN 0.879 nan 8.270 nan 0.000 0.475 82 E N 0.508 120.708 120.200 -0.001 0.000 2.118 82 E HA -0.181 4.170 4.350 0.001 0.000 0.195 82 E C 1.718 178.312 176.600 -0.010 0.000 0.992 82 E CA 0.964 57.360 56.400 -0.006 0.000 0.804 82 E CB 0.126 29.820 29.700 -0.010 0.000 0.741 82 E HN 0.431 nan 8.360 nan 0.000 0.458 83 Q N 0.252 120.047 119.800 -0.008 0.000 2.046 83 Q HA -0.021 4.320 4.340 0.001 0.000 0.200 83 Q C 2.176 178.172 176.000 -0.007 0.000 0.975 83 Q CA 1.442 57.239 55.803 -0.011 0.000 0.836 83 Q CB -0.386 28.346 28.738 -0.010 0.000 0.896 83 Q HN 0.271 nan 8.270 nan 0.000 0.428 84 A N 0.933 123.753 122.820 0.000 0.000 1.940 84 A HA -0.218 4.103 4.320 0.001 0.000 0.219 84 A C 2.089 179.679 177.584 0.010 0.000 1.176 84 A CA 1.845 53.886 52.037 0.007 0.000 0.631 84 A CB -0.315 18.695 19.000 0.015 0.000 0.814 84 A HN 0.287 nan 8.150 nan 0.000 0.446 85 K N -0.247 120.157 120.400 0.007 0.000 2.097 85 K HA -0.110 4.210 4.320 0.001 0.000 0.205 85 K C 2.154 178.753 176.600 -0.002 0.000 1.050 85 K CA 1.474 57.766 56.287 0.009 0.000 0.938 85 K CB -0.122 32.385 32.500 0.011 0.000 0.718 85 K HN 0.536 nan 8.250 nan 0.000 0.442 86 K N 1.022 121.411 120.400 -0.018 0.000 2.032 86 K HA -0.176 4.144 4.320 0.001 0.000 0.209 86 K C 1.892 178.482 176.600 -0.016 0.000 1.048 86 K CA 1.593 57.858 56.287 -0.036 0.000 0.927 86 K CB -0.100 32.373 32.500 -0.045 0.000 0.712 86 K HN -0.064 nan 8.250 nan 0.000 0.441 87 V N 1.506 121.417 119.914 -0.004 0.000 2.233 87 V HA -0.278 3.843 4.120 0.001 0.000 0.247 87 V C 2.435 178.544 176.094 0.025 0.000 1.050 87 V CA 1.600 63.905 62.300 0.008 0.000 1.010 87 V CB -0.511 31.315 31.823 0.005 0.000 0.637 87 V HN 0.272 nan 8.190 nan 0.000 0.444 88 L N 0.468 121.709 121.223 0.030 0.000 2.043 88 L HA -0.197 4.144 4.340 0.001 0.000 0.212 88 L C 2.626 179.535 176.870 0.064 0.000 1.075 88 L CA 2.332 57.200 54.840 0.048 0.000 0.752 88 L CB -1.445 40.643 42.059 0.048 0.000 0.891 88 L HN 0.324 nan 8.230 nan 0.000 0.432 89 A N -1.008 121.840 122.820 0.047 0.000 1.892 89 A HA -0.200 4.120 4.320 0.001 0.000 0.218 89 A C 2.381 180.023 177.584 0.098 0.000 1.188 89 A CA 2.312 54.382 52.037 0.055 0.000 0.631 89 A CB -1.016 17.986 19.000 0.003 0.000 0.822 89 A HN 0.237 nan 8.150 nan 0.000 0.447 90 V N -0.332 119.626 119.914 0.073 0.000 2.307 90 V HA -0.186 3.935 4.120 0.001 0.000 0.245 90 V C 3.057 179.242 176.094 0.152 0.000 1.045 90 V CA 1.832 64.199 62.300 0.111 0.000 1.024 90 V CB -1.383 30.477 31.823 0.061 0.000 0.651 90 V HN 0.634 nan 8.190 nan 0.000 0.449 91 A N 0.009 122.891 122.820 0.103 0.000 1.865 91 A HA -0.193 4.128 4.320 0.001 0.000 0.217 91 A C 2.424 180.084 177.584 0.126 0.000 1.191 91 A CA 2.366 54.456 52.037 0.088 0.000 0.623 91 A CB -0.850 18.179 19.000 0.048 0.000 0.826 91 A HN 0.314 nan 8.150 nan 0.000 0.444 92 V N -1.437 118.572 119.914 0.158 0.000 2.261 92 V HA -0.288 3.833 4.120 0.001 0.000 0.246 92 V C 2.336 178.640 176.094 0.350 0.000 1.047 92 V CA 2.237 64.687 62.300 0.250 0.000 1.015 92 V CB -1.044 30.927 31.823 0.246 0.000 0.642 92 V HN 0.703 nan 8.190 nan 0.000 0.446 93 Y N 1.897 122.298 120.300 0.169 0.000 2.053 93 Y HA -0.302 4.248 4.550 0.001 0.000 0.277 93 Y C 2.591 178.571 175.900 0.133 0.000 1.159 93 Y CA 2.253 60.440 58.100 0.144 0.000 1.125 93 Y CB -0.568 37.941 38.460 0.082 0.000 0.969 93 Y HN 0.285 nan 8.280 nan 0.000 0.492 94 N N -0.493 118.279 118.700 0.120 0.000 2.094 94 N HA -0.267 4.474 4.740 0.001 0.000 0.191 94 N C 1.839 177.311 175.510 -0.065 0.000 1.023 94 N CA 1.841 54.886 53.050 -0.008 0.000 0.857 94 N CB -0.936 37.600 38.487 0.081 0.000 1.013 94 N HN 0.641 nan 8.380 nan 0.000 0.426 95 H N -0.320 118.687 119.070 -0.105 0.000 2.290 95 H HA -0.121 4.436 4.556 0.001 0.000 0.298 95 H C 1.619 176.770 175.328 -0.295 0.000 1.087 95 H CA 1.924 57.836 56.048 -0.226 0.000 1.291 95 H CB -0.508 29.058 29.762 -0.328 0.000 1.369 95 H HN 0.301 nan 8.280 nan 0.000 0.492 96 Y N -0.293 119.866 120.300 -0.235 0.000 2.373 96 Y HA -0.022 4.528 4.550 0.001 0.000 0.293 96 Y C 2.393 178.112 175.900 -0.301 0.000 1.129 96 Y CA 0.987 58.912 58.100 -0.293 0.000 1.226 96 Y CB 0.062 38.450 38.460 -0.119 0.000 1.000 96 Y HN 0.145 nan 8.280 nan 0.000 0.549 97 K N 0.971 121.224 120.400 -0.244 0.000 2.283 97 K HA -0.106 4.214 4.320 0.001 0.000 0.202 97 K C 2.058 178.535 176.600 -0.205 0.000 1.048 97 K CA 0.956 57.059 56.287 -0.307 0.000 0.948 97 K CB -0.071 32.102 32.500 -0.545 0.000 0.742 97 K HN 0.135 nan 8.250 nan 0.000 0.458 98 R N -0.249 120.119 120.500 -0.220 0.000 2.100 98 R HA 0.078 4.419 4.340 0.001 0.000 0.220 98 R C 1.923 178.112 176.300 -0.185 0.000 1.091 98 R CA 0.764 56.754 56.100 -0.182 0.000 0.986 98 R CB -0.091 30.100 30.300 -0.182 0.000 0.888 98 R HN 0.175 nan 8.270 nan 0.000 0.444 99 L N 0.257 121.326 121.223 -0.257 0.000 2.017 99 L HA -0.144 4.196 4.340 0.001 0.000 0.208 99 L C 2.635 179.438 176.870 -0.111 0.000 1.073 99 L CA 1.479 56.198 54.840 -0.201 0.000 0.745 99 L CB -0.513 41.397 42.059 -0.249 0.000 0.894 99 L HN 0.194 nan 8.230 nan 0.000 0.432 100 R N -0.072 120.371 120.500 -0.094 0.000 2.073 100 R HA -0.170 4.170 4.340 0.001 0.000 0.234 100 R C 2.231 178.497 176.300 -0.056 0.000 1.134 100 R CA 1.593 57.657 56.100 -0.060 0.000 0.952 100 R CB -0.500 29.768 30.300 -0.054 0.000 0.850 100 R HN 0.365 nan 8.270 nan 0.000 0.433 101 N N 0.425 119.085 118.700 -0.068 0.000 2.216 101 N HA -0.066 4.674 4.740 0.001 0.000 0.183 101 N C 0.403 175.884 175.510 -0.048 0.000 1.017 101 N CA 1.590 54.608 53.050 -0.052 0.000 0.861 101 N CB 0.397 38.852 38.487 -0.054 0.000 0.986 101 N HN 0.308 nan 8.380 nan 0.000 0.428 102 G N -0.102 108.662 108.800 -0.061 0.000 2.428 102 G HA2 -0.154 3.806 3.960 0.001 0.000 0.681 102 G HA3 -0.154 3.806 3.960 0.001 0.000 0.681 102 G C -0.129 174.738 174.900 -0.055 0.000 1.340 102 G CA 0.075 45.143 45.100 -0.053 0.000 0.915 102 G HN 0.134 nan 8.290 nan 0.000 0.645 103 D N -0.675 119.696 120.400 -0.048 0.000 2.104 103 D HA -0.040 4.601 4.640 0.001 0.000 0.194 103 D C 1.529 177.810 176.300 -0.032 0.000 0.994 103 D CA 2.237 56.211 54.000 -0.042 0.000 0.830 103 D CB 0.102 40.884 40.800 -0.031 0.000 0.959 103 D HN 0.672 nan 8.370 nan 0.000 0.452 104 T N -0.928 113.610 114.554 -0.026 0.000 2.799 104 T HA 0.444 4.794 4.350 0.001 0.000 0.286 104 T C -0.839 173.848 174.700 -0.021 0.000 0.973 104 T CA -0.520 61.568 62.100 -0.020 0.000 1.035 104 T CB 0.895 69.754 68.868 -0.015 0.000 0.932 104 T HN -0.048 nan 8.240 nan 0.000 0.469 105 S N 4.765 120.454 115.700 -0.018 0.000 2.789 105 S HA 0.408 4.879 4.470 0.001 0.000 0.286 105 S C -0.126 174.467 174.600 -0.011 0.000 1.153 105 S CA -0.499 57.691 58.200 -0.016 0.000 1.084 105 S CB -0.098 63.090 63.200 -0.020 0.000 1.036 105 S HN 0.948 nan 8.310 nan 0.000 0.484 106 N N 3.134 121.828 118.700 -0.009 0.000 2.780 106 N HA -0.156 4.585 4.740 0.001 0.000 0.248 106 N C 0.679 176.186 175.510 -0.005 0.000 1.102 106 N CA 1.975 55.022 53.050 -0.006 0.000 0.697 106 N CB -1.406 37.079 38.487 -0.004 0.000 1.028 106 N HN 1.719 nan 8.380 nan 0.000 0.554 107 G N -2.671 106.126 108.800 -0.006 0.000 2.159 107 G HA2 -0.250 3.710 3.960 0.001 0.000 0.256 107 G HA3 -0.250 3.710 3.960 0.001 0.000 0.256 107 G C -0.113 174.784 174.900 -0.005 0.000 0.977 107 G CA 0.457 45.554 45.100 -0.005 0.000 0.652 107 G HN 0.911 nan 8.290 nan 0.000 0.531 108 V N 0.676 120.586 119.914 -0.006 0.000 2.588 108 V HA 0.545 4.665 4.120 0.001 0.000 0.304 108 V C 0.068 176.157 176.094 -0.008 0.000 1.042 108 V CA -1.262 61.035 62.300 -0.006 0.000 0.877 108 V CB 2.003 33.823 31.823 -0.004 0.000 0.996 108 V HN 0.291 nan 8.190 nan 0.000 0.425 109 E N 4.477 124.672 120.200 -0.008 0.000 2.223 109 E HA 0.313 4.664 4.350 0.001 0.000 0.282 109 E C -0.815 175.778 176.600 -0.010 0.000 1.046 109 E CA -0.232 56.163 56.400 -0.010 0.000 0.857 109 E CB 0.949 30.644 29.700 -0.008 0.000 1.055 109 E HN 0.549 nan 8.360 nan 0.000 0.409 110 L N 2.605 123.819 121.223 -0.015 0.000 2.417 110 L HA 0.299 4.639 4.340 0.001 0.000 0.268 110 L C 1.072 177.935 176.870 -0.012 0.000 1.158 110 L CA -0.522 54.309 54.840 -0.015 0.000 0.819 110 L CB 0.814 42.858 42.059 -0.026 0.000 1.112 110 L HN 0.522 nan 8.230 nan 0.000 0.458 111 G N 1.668 110.464 108.800 -0.007 0.000 2.325 111 G HA2 0.279 4.240 3.960 0.001 0.000 0.298 111 G HA3 0.279 4.240 3.960 0.001 0.000 0.298 111 G C -0.417 174.485 174.900 0.002 0.000 1.134 111 G CA -0.594 44.505 45.100 -0.002 0.000 0.876 111 G HN 0.546 nan 8.290 nan 0.000 0.452 112 K N 1.291 121.697 120.400 0.009 0.000 2.451 112 K HA 0.152 4.473 4.320 0.001 0.000 0.280 112 K C 0.477 177.087 176.600 0.017 0.000 1.020 112 K CA 0.280 56.583 56.287 0.027 0.000 1.008 112 K CB 0.588 33.111 32.500 0.039 0.000 0.917 112 K HN 0.543 nan 8.250 nan 0.000 0.478 113 S N 2.913 118.627 115.700 0.022 0.000 2.252 113 S HA 0.217 4.687 4.470 0.001 0.000 0.180 113 S C -0.136 174.446 174.600 -0.029 0.000 1.534 113 S CA -1.126 57.074 58.200 -0.001 0.000 1.141 113 S CB -0.013 63.194 63.200 0.012 0.000 1.122 113 S HN 0.411 nan 8.310 nan 0.000 0.475 114 N N 2.061 120.741 118.700 -0.034 0.000 2.399 114 N HA 0.410 5.150 4.740 0.001 0.000 0.250 114 N C -0.250 175.236 175.510 -0.041 0.000 1.272 114 N CA -0.066 52.961 53.050 -0.040 0.000 0.928 114 N CB 0.609 39.103 38.487 0.012 0.000 1.158 114 N HN 0.551 nan 8.380 nan 0.000 0.463 115 I N 0.934 121.490 120.570 -0.024 0.000 2.530 115 I HA 0.281 4.452 4.170 0.001 0.000 0.297 115 I C -0.614 175.498 176.117 -0.009 0.000 1.011 115 I CA -0.975 60.318 61.300 -0.010 0.000 1.107 115 I CB 1.924 39.937 38.000 0.022 0.000 1.285 115 I HN 0.174 nan 8.210 nan 0.000 0.436 116 L N 7.211 128.419 121.223 -0.024 0.000 2.316 116 L HA 0.530 4.871 4.340 0.001 0.000 0.280 116 L C -1.251 175.627 176.870 0.013 0.000 1.006 116 L CA -0.139 54.690 54.840 -0.017 0.000 0.836 116 L CB 1.029 43.042 42.059 -0.077 0.000 1.221 116 L HN 0.477 nan 8.230 nan 0.000 0.418 117 L N 6.616 127.886 121.223 0.078 0.000 2.264 117 L HA 0.486 4.827 4.340 0.001 0.000 0.289 117 L C -0.559 176.382 176.870 0.117 0.000 1.044 117 L CA -0.234 54.669 54.840 0.105 0.000 0.807 117 L CB 1.124 43.296 42.059 0.188 0.000 1.192 117 L HN 0.592 nan 8.230 nan 0.000 0.425 118 I N 3.411 124.015 120.570 0.056 0.000 2.411 118 I HA 0.634 4.804 4.170 0.001 0.000 0.284 118 I C 0.281 176.438 176.117 0.067 0.000 1.012 118 I CA -0.296 61.041 61.300 0.061 0.000 1.119 118 I CB 1.662 39.593 38.000 -0.117 0.000 1.261 118 I HN 0.650 nan 8.210 nan 0.000 0.448 119 G N 5.935 114.801 108.800 0.109 0.000 2.646 119 G HA2 0.594 4.555 3.960 0.001 0.000 0.291 119 G HA3 0.594 4.555 3.960 0.001 0.000 0.291 119 G C -3.331 171.620 174.900 0.085 0.000 1.445 119 G CA -1.119 44.028 45.100 0.078 0.000 0.814 119 G HN 0.169 nan 8.290 nan 0.000 0.495 120 P HA 0.259 nan 4.420 nan 0.000 0.271 120 P C 0.351 177.686 177.300 0.057 0.000 1.233 120 P CA 0.011 63.145 63.100 0.057 0.000 0.789 120 P CB 0.382 32.108 31.700 0.042 0.000 0.951 121 T N 0.979 115.563 114.554 0.051 0.000 2.916 121 T HA 0.356 4.707 4.350 0.001 0.000 0.303 121 T C 1.189 175.913 174.700 0.040 0.000 1.025 121 T CA 1.213 63.342 62.100 0.049 0.000 1.142 121 T CB -0.459 68.434 68.868 0.042 0.000 0.947 121 T HN 0.827 nan 8.240 nan 0.000 0.544 122 G N 2.187 111.010 108.800 0.039 0.000 2.160 122 G HA2 -0.296 3.665 3.960 0.001 0.000 0.244 122 G HA3 -0.296 3.665 3.960 0.001 0.000 0.244 122 G C 0.850 175.764 174.900 0.024 0.000 1.022 122 G CA 0.449 45.565 45.100 0.028 0.000 0.741 122 G HN 0.965 nan 8.290 nan 0.000 0.508 123 S N -1.751 113.967 115.700 0.030 0.000 2.503 123 S HA 0.488 4.959 4.470 0.001 0.000 0.215 123 S C 1.852 176.465 174.600 0.021 0.000 1.003 123 S CA 1.154 59.369 58.200 0.026 0.000 0.910 123 S CB 0.815 64.035 63.200 0.034 0.000 0.790 123 S HN 2.230 nan 8.310 nan 0.000 0.514 124 G N 1.239 110.050 108.800 0.018 0.000 2.198 124 G HA2 -0.159 3.802 3.960 0.001 0.000 0.156 124 G HA3 -0.159 3.802 3.960 0.001 0.000 0.156 124 G C 0.674 175.568 174.900 -0.010 0.000 1.012 124 G CA 0.096 45.196 45.100 0.001 0.000 0.692 124 G HN 0.370 nan 8.290 nan 0.000 0.492 125 K N 0.093 120.504 120.400 0.019 0.000 2.001 125 K HA -0.108 4.212 4.320 0.001 0.000 0.214 125 K C 2.541 179.062 176.600 -0.132 0.000 1.050 125 K CA 2.127 58.439 56.287 0.042 0.000 0.934 125 K CB -0.418 32.185 32.500 0.171 0.000 0.718 125 K HN 0.300 nan 8.250 nan 0.000 0.443 126 T N 2.100 116.515 114.554 -0.233 0.000 2.746 126 T HA -0.132 4.219 4.350 0.001 0.000 0.267 126 T C 1.757 176.254 174.700 -0.339 0.000 1.039 126 T CA 1.049 62.846 62.100 -0.505 0.000 1.142 126 T CB -0.253 68.446 68.868 -0.282 0.000 0.866 126 T HN 0.080 nan 8.240 nan 0.000 0.444 127 L N 1.121 122.227 121.223 -0.196 0.000 2.042 127 L HA 0.021 4.361 4.340 0.001 0.000 0.210 127 L C 2.145 178.898 176.870 -0.195 0.000 1.076 127 L CA 1.531 56.266 54.840 -0.176 0.000 0.749 127 L CB -0.954 41.054 42.059 -0.085 0.000 0.893 127 L HN 0.247 nan 8.230 nan 0.000 0.432 128 L N -0.660 120.483 121.223 -0.134 0.000 2.042 128 L HA -0.242 4.099 4.340 0.001 0.000 0.210 128 L C 2.658 179.455 176.870 -0.121 0.000 1.076 128 L CA 1.398 56.183 54.840 -0.091 0.000 0.749 128 L CB -0.905 41.139 42.059 -0.025 0.000 0.893 128 L HN 0.412 nan 8.230 nan 0.000 0.432 129 A N -0.016 122.715 122.820 -0.149 0.000 1.858 129 A HA -0.232 4.088 4.320 0.001 0.000 0.216 129 A C 2.139 179.507 177.584 -0.360 0.000 1.190 129 A CA 1.802 53.812 52.037 -0.045 0.000 0.617 129 A CB -0.539 18.500 19.000 0.065 0.000 0.827 129 A HN 0.473 nan 8.150 nan 0.000 0.443 130 E N -0.722 119.002 120.200 -0.792 0.000 2.058 130 E HA -0.160 4.191 4.350 0.001 0.000 0.194 130 E C 2.068 178.272 176.600 -0.660 0.000 0.997 130 E CA 1.738 57.422 56.400 -1.193 0.000 0.801 130 E CB -0.487 28.724 29.700 -0.815 0.000 0.746 130 E HN 0.597 nan 8.360 nan 0.000 0.450 131 T N 1.658 115.933 114.554 -0.465 0.000 2.788 131 T HA -0.119 4.232 4.350 0.001 0.000 0.268 131 T C 1.962 176.488 174.700 -0.289 0.000 1.044 131 T CA 0.775 62.610 62.100 -0.440 0.000 1.139 131 T CB -0.195 68.447 68.868 -0.376 0.000 0.867 131 T HN 0.073 nan 8.240 nan 0.000 0.454 132 L N 0.766 121.877 121.223 -0.186 0.000 2.012 132 L HA -0.144 4.196 4.340 0.001 0.000 0.210 132 L C 3.086 179.908 176.870 -0.080 0.000 1.073 132 L CA 1.419 56.211 54.840 -0.080 0.000 0.748 132 L CB -0.738 41.328 42.059 0.012 0.000 0.891 132 L HN 0.251 nan 8.230 nan 0.000 0.431 133 A N 0.008 122.780 122.820 -0.079 0.000 1.883 133 A HA -0.280 4.041 4.320 0.001 0.000 0.217 133 A C 2.395 179.922 177.584 -0.095 0.000 1.186 133 A CA 2.043 54.066 52.037 -0.023 0.000 0.624 133 A CB -0.636 18.408 19.000 0.072 0.000 0.822 133 A HN 0.358 nan 8.150 nan 0.000 0.444 134 R N -0.152 120.241 120.500 -0.180 0.000 2.091 134 R HA -0.155 4.185 4.340 0.001 0.000 0.238 134 R C 1.963 178.192 176.300 -0.118 0.000 1.136 134 R CA 1.923 57.922 56.100 -0.169 0.000 0.959 134 R CB -0.502 29.631 30.300 -0.278 0.000 0.856 134 R HN 0.587 nan 8.270 nan 0.000 0.437 135 L N -1.296 119.851 121.223 -0.126 0.000 2.478 135 L HA 0.134 4.475 4.340 0.001 0.000 0.223 135 L C 1.295 178.087 176.870 -0.129 0.000 1.140 135 L CA 1.297 56.082 54.840 -0.090 0.000 0.842 135 L CB -0.040 41.964 42.059 -0.092 0.000 0.953 135 L HN 0.085 nan 8.230 nan 0.000 0.452 136 L N -0.681 120.459 121.223 -0.139 0.000 2.640 136 L HA 0.225 4.565 4.340 0.001 0.000 0.230 136 L C 0.039 176.820 176.870 -0.148 0.000 1.123 136 L CA -0.154 54.572 54.840 -0.190 0.000 0.900 136 L CB -0.314 41.566 42.059 -0.299 0.000 1.146 136 L HN 0.182 nan 8.230 nan 0.000 0.484 137 D N 1.074 121.418 120.400 -0.093 0.000 2.697 137 D HA -0.141 4.499 4.640 0.001 0.000 0.238 137 D C -0.538 175.734 176.300 -0.047 0.000 1.152 137 D CA 0.475 54.441 54.000 -0.057 0.000 0.666 137 D CB -0.897 39.875 40.800 -0.046 0.000 1.037 137 D HN 0.002 nan 8.370 nan 0.000 0.423 138 V N 1.232 121.127 119.914 -0.032 0.000 2.656 138 V HA 0.382 4.502 4.120 0.001 0.000 0.307 138 V C -1.861 174.275 176.094 0.070 0.000 1.051 138 V CA -1.452 60.855 62.300 0.012 0.000 0.893 138 V CB 2.394 34.222 31.823 0.009 0.000 0.999 138 V HN -0.044 nan 8.190 nan 0.000 0.426 139 P HA 0.052 nan 4.420 nan 0.000 0.262 139 P C -1.126 176.262 177.300 0.148 0.000 1.182 139 P CA 0.376 63.527 63.100 0.086 0.000 0.761 139 P CB 0.249 31.973 31.700 0.040 0.000 0.795 140 F N 2.360 122.310 119.950 -0.001 0.000 2.540 140 F HA 0.545 5.072 4.527 0.001 0.000 0.317 140 F C -0.572 175.240 175.800 0.019 0.000 1.104 140 F CA -0.278 57.728 58.000 0.009 0.000 0.913 140 F CB 2.328 41.325 39.000 -0.006 0.000 1.170 140 F HN 0.259 nan 8.300 nan 0.000 0.450 141 T N 7.155 121.338 114.554 -0.619 0.000 2.909 141 T HA 0.512 4.862 4.350 0.001 0.000 0.299 141 T C -1.248 173.112 174.700 -0.566 0.000 1.073 141 T CA -0.688 61.183 62.100 -0.381 0.000 0.999 141 T CB 1.265 70.033 68.868 -0.166 0.000 1.098 141 T HN 0.828 nan 8.240 nan 0.000 0.477 142 M N 3.563 123.047 119.600 -0.193 0.000 2.578 142 M HA 0.815 5.295 4.480 0.001 0.000 0.321 142 M C -1.170 175.148 176.300 0.031 0.000 1.182 142 M CA -0.556 54.735 55.300 -0.015 0.000 0.965 142 M CB 1.529 34.243 32.600 0.189 0.000 1.694 142 M HN 0.803 nan 8.290 nan 0.000 0.461 143 A N 2.120 124.978 122.820 0.064 0.000 2.556 143 A HA 0.629 4.949 4.320 0.001 0.000 0.294 143 A C -2.012 175.594 177.584 0.037 0.000 1.091 143 A CA -0.666 51.392 52.037 0.035 0.000 0.704 143 A CB 1.689 20.691 19.000 0.005 0.000 1.300 143 A HN 0.746 nan 8.150 nan 0.000 0.406 144 D N 0.864 121.278 120.400 0.024 0.000 2.408 144 D HA 0.556 5.196 4.640 0.001 0.000 0.243 144 D C 0.944 177.236 176.300 -0.013 0.000 1.075 144 D CA 0.243 54.252 54.000 0.015 0.000 0.832 144 D CB 2.030 42.849 40.800 0.031 0.000 1.162 144 D HN 0.542 nan 8.370 nan 0.000 0.515 145 A N 2.771 125.571 122.820 -0.035 0.000 2.019 145 A HA -0.149 4.171 4.320 0.001 0.000 0.219 145 A C 1.953 179.505 177.584 -0.053 0.000 1.164 145 A CA 2.189 54.193 52.037 -0.055 0.000 0.644 145 A CB -0.657 18.300 19.000 -0.071 0.000 0.805 145 A HN 0.694 nan 8.150 nan 0.000 0.449 146 T N -2.307 112.225 114.554 -0.036 0.000 2.904 146 T HA -0.156 4.195 4.350 0.001 0.000 0.267 146 T C 1.902 176.589 174.700 -0.022 0.000 1.059 146 T CA 2.060 64.140 62.100 -0.033 0.000 1.137 146 T CB -1.204 67.651 68.868 -0.021 0.000 0.879 146 T HN 0.627 nan 8.240 nan 0.000 0.467 147 T N 0.949 115.499 114.554 -0.005 0.000 2.867 147 T HA 0.078 4.428 4.350 0.001 0.000 0.268 147 T C 2.010 176.717 174.700 0.012 0.000 1.057 147 T CA 0.852 62.962 62.100 0.018 0.000 1.136 147 T CB -0.768 68.119 68.868 0.032 0.000 0.874 147 T HN 0.423 nan 8.240 nan 0.000 0.466 148 L N 0.890 122.099 121.223 -0.023 0.000 2.044 148 L HA 0.080 4.421 4.340 0.001 0.000 0.205 148 L C 2.216 179.014 176.870 -0.120 0.000 1.075 148 L CA 0.897 55.703 54.840 -0.057 0.000 0.747 148 L CB -1.168 40.852 42.059 -0.065 0.000 0.903 148 L HN 0.328 nan 8.230 nan 0.000 0.435 149 T N -0.094 114.395 114.554 -0.108 0.000 2.791 149 T HA 0.194 4.544 4.350 0.001 0.000 0.323 149 T C 0.869 175.483 174.700 -0.143 0.000 1.082 149 T CA 1.017 63.040 62.100 -0.127 0.000 1.084 149 T CB 0.611 69.416 68.868 -0.105 0.000 0.992 149 T HN 0.553 nan 8.240 nan 0.000 0.547 150 E N -1.680 118.432 120.200 -0.147 0.000 3.181 150 E HA 0.072 4.422 4.350 0.001 0.000 0.293 150 E C 0.002 176.477 176.600 -0.209 0.000 0.936 150 E CA 1.485 57.803 56.400 -0.137 0.000 0.975 150 E CB -2.181 27.466 29.700 -0.089 0.000 1.496 150 E HN 1.747 nan 8.360 nan 0.000 0.429 151 A N -2.296 120.326 122.820 -0.330 0.000 2.594 151 A HA 0.893 5.213 4.320 0.001 0.000 0.295 151 A C 1.344 178.637 177.584 -0.486 0.000 1.071 151 A CA 0.534 52.215 52.037 -0.593 0.000 0.685 151 A CB 1.192 19.356 19.000 -1.394 0.000 1.285 151 A HN 1.330 nan 8.150 nan 0.000 0.405 152 G N -0.752 107.812 108.800 -0.393 0.000 2.551 152 G HA2 0.100 4.061 3.960 0.001 0.000 0.216 152 G HA3 0.100 4.061 3.960 0.001 0.000 0.216 152 G C 0.812 175.637 174.900 -0.126 0.000 1.137 152 G CA 1.329 46.321 45.100 -0.180 0.000 0.798 152 G HN 1.001 nan 8.290 nan 0.000 0.536 153 Y N -0.216 120.073 120.300 -0.019 0.000 2.502 153 Y HA 0.404 4.954 4.550 0.001 0.000 0.295 153 Y C 2.024 177.912 175.900 -0.020 0.000 1.193 153 Y CA -0.182 57.908 58.100 -0.017 0.000 1.295 153 Y CB -0.526 37.924 38.460 -0.016 0.000 1.059 153 Y HN -0.024 nan 8.280 nan 0.000 0.514 154 V N 1.506 121.329 119.914 -0.150 0.000 2.343 154 V HA -0.154 3.966 4.120 0.001 0.000 0.247 154 V C 2.303 178.385 176.094 -0.020 0.000 1.051 154 V CA 2.423 64.672 62.300 -0.085 0.000 1.036 154 V CB -0.868 30.864 31.823 -0.152 0.000 0.654 154 V HN 0.587 nan 8.190 nan 0.000 0.451 155 G N -1.089 107.698 108.800 -0.022 0.000 2.442 155 G HA2 -0.298 3.663 3.960 0.001 0.000 0.219 155 G HA3 -0.298 3.663 3.960 0.001 0.000 0.219 155 G C 1.588 176.507 174.900 0.031 0.000 1.141 155 G CA 1.407 46.507 45.100 -0.001 0.000 0.763 155 G HN 0.745 nan 8.290 nan 0.000 0.554 156 E N 0.280 120.514 120.200 0.056 0.000 2.107 156 E HA -0.006 4.345 4.350 0.001 0.000 0.191 156 E C 2.082 178.714 176.600 0.053 0.000 0.982 156 E CA 1.735 58.173 56.400 0.063 0.000 0.809 156 E CB -1.406 28.340 29.700 0.078 0.000 0.756 156 E HN 0.608 nan 8.360 nan 0.000 0.459 157 D N 0.059 120.500 120.400 0.068 0.000 2.264 157 D HA 0.051 4.691 4.640 0.001 0.000 0.208 157 D C 2.184 178.502 176.300 0.030 0.000 0.966 157 D CA 1.217 55.250 54.000 0.054 0.000 0.864 157 D CB -0.552 40.296 40.800 0.080 0.000 0.933 157 D HN 0.321 nan 8.370 nan 0.000 0.499 158 V N 1.035 120.963 119.914 0.023 0.000 2.343 158 V HA -0.225 3.896 4.120 0.001 0.000 0.247 158 V C 2.444 178.563 176.094 0.041 0.000 1.051 158 V CA 2.062 64.372 62.300 0.015 0.000 1.036 158 V CB -0.546 31.277 31.823 0.000 0.000 0.654 158 V HN 0.546 nan 8.190 nan 0.000 0.451 159 E N 0.311 120.545 120.200 0.057 0.000 2.150 159 E HA -0.197 4.154 4.350 0.001 0.000 0.193 159 E C 2.286 178.911 176.600 0.042 0.000 0.985 159 E CA 1.232 57.683 56.400 0.085 0.000 0.814 159 E CB -0.462 29.307 29.700 0.116 0.000 0.752 159 E HN 0.837 nan 8.360 nan 0.000 0.466 160 N N 1.450 120.158 118.700 0.015 0.000 2.166 160 N HA -0.137 4.603 4.740 0.001 0.000 0.186 160 N C 1.885 177.398 175.510 0.005 0.000 1.019 160 N CA 1.361 54.408 53.050 -0.004 0.000 0.856 160 N CB -0.689 37.798 38.487 -0.000 0.000 0.993 160 N HN 0.043 nan 8.380 nan 0.000 0.426 161 I N 0.189 120.770 120.570 0.018 0.000 2.226 161 I HA -0.161 4.010 4.170 0.001 0.000 0.245 161 I C 1.967 178.097 176.117 0.021 0.000 1.100 161 I CA 0.872 62.183 61.300 0.019 0.000 1.374 161 I CB -0.139 37.880 38.000 0.031 0.000 1.057 161 I HN 0.272 nan 8.210 nan 0.000 0.413 162 I N 0.664 121.262 120.570 0.046 0.000 2.226 162 I HA -0.309 3.861 4.170 0.001 0.000 0.245 162 I C 2.601 178.720 176.117 0.002 0.000 1.100 162 I CA 1.586 62.916 61.300 0.050 0.000 1.374 162 I CB -1.287 36.773 38.000 0.101 0.000 1.057 162 I HN 0.461 nan 8.210 nan 0.000 0.413 163 Q N 1.619 121.420 119.800 0.002 0.000 2.061 163 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 163 Q C 2.157 178.095 176.000 -0.103 0.000 0.984 163 Q CA 1.854 57.629 55.803 -0.047 0.000 0.846 163 Q CB 0.039 28.760 28.738 -0.028 0.000 0.902 163 Q HN 0.456 nan 8.270 nan 0.000 0.421 164 K N 0.135 120.502 120.400 -0.055 0.000 2.063 164 K HA -0.186 4.135 4.320 0.001 0.000 0.208 164 K C 2.147 178.700 176.600 -0.079 0.000 1.048 164 K CA 1.272 57.528 56.287 -0.051 0.000 0.928 164 K CB -0.237 32.249 32.500 -0.024 0.000 0.713 164 K HN 0.187 nan 8.250 nan 0.000 0.442 165 L N 1.339 122.513 121.223 -0.081 0.000 2.141 165 L HA -0.087 4.254 4.340 0.001 0.000 0.209 165 L C 1.877 178.665 176.870 -0.136 0.000 1.094 165 L CA 1.353 56.143 54.840 -0.084 0.000 0.763 165 L CB -0.211 41.812 42.059 -0.060 0.000 0.908 165 L HN 0.142 nan 8.230 nan 0.000 0.437 166 L N -1.100 119.978 121.223 -0.242 0.000 2.093 166 L HA -0.209 4.131 4.340 0.001 0.000 0.208 166 L C 2.568 179.088 176.870 -0.582 0.000 1.085 166 L CA 1.413 55.973 54.840 -0.467 0.000 0.755 166 L CB -0.390 41.223 42.059 -0.744 0.000 0.904 166 L HN 0.461 nan 8.230 nan 0.000 0.435 167 Q N 0.648 120.184 119.800 -0.441 0.000 2.002 167 Q HA -0.304 4.037 4.340 0.001 0.000 0.204 167 Q C 2.125 178.101 176.000 -0.040 0.000 0.988 167 Q CA 2.044 57.752 55.803 -0.158 0.000 0.843 167 Q CB -0.017 28.706 28.738 -0.025 0.000 0.908 167 Q HN 0.059 nan 8.270 nan 0.000 0.420 168 K N -0.136 120.242 120.400 -0.038 0.000 2.362 168 K HA -0.082 4.239 4.320 0.001 0.000 0.200 168 K C 1.650 178.253 176.600 0.005 0.000 1.046 168 K CA 1.068 57.358 56.287 0.005 0.000 0.952 168 K CB -0.654 31.859 32.500 0.020 0.000 0.753 168 K HN 0.390 nan 8.250 nan 0.000 0.466 169 C N 0.627 119.908 119.300 -0.032 0.000 2.626 169 C HA 0.118 4.579 4.460 0.001 0.000 0.266 169 C C -0.193 174.809 174.990 0.020 0.000 1.317 169 C CA 0.508 59.518 59.018 -0.014 0.000 1.716 169 C CB -1.306 26.407 27.740 -0.045 0.000 1.819 169 C HN 0.732 nan 8.230 nan 0.000 0.578 170 D N -2.422 118.008 120.400 0.050 0.000 3.006 170 D HA -0.230 4.410 4.640 0.001 0.000 0.205 170 D C 0.447 176.903 176.300 0.260 0.000 1.075 170 D CA 1.256 55.340 54.000 0.139 0.000 1.000 170 D CB -1.787 39.070 40.800 0.096 0.000 1.097 170 D HN 0.608 nan 8.370 nan 0.000 0.426 171 Y N -1.744 118.578 120.300 0.036 0.000 4.569 171 Y HA -0.250 4.301 4.550 0.001 0.000 0.237 171 Y C 0.362 176.285 175.900 0.037 0.000 1.090 171 Y CA 0.725 58.850 58.100 0.042 0.000 2.052 171 Y CB -1.152 37.334 38.460 0.044 0.000 1.621 171 Y HN 0.219 nan 8.280 nan 0.000 0.682 172 D N 0.632 121.097 120.400 0.109 0.000 2.393 172 D HA 0.302 4.942 4.640 0.001 0.000 0.232 172 D C 1.147 177.477 176.300 0.050 0.000 1.192 172 D CA 0.310 54.356 54.000 0.076 0.000 0.882 172 D CB 1.004 41.837 40.800 0.056 0.000 1.038 172 D HN 0.095 nan 8.370 nan 0.000 0.499 173 V N 4.102 124.051 119.914 0.058 0.000 2.324 173 V HA -0.311 3.809 4.120 0.001 0.000 0.250 173 V C 2.289 178.398 176.094 0.026 0.000 1.060 173 V CA 1.685 64.009 62.300 0.040 0.000 1.042 173 V CB -0.402 31.446 31.823 0.042 0.000 0.650 173 V HN 0.491 nan 8.190 nan 0.000 0.450 174 Q N -0.041 119.775 119.800 0.026 0.000 2.084 174 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 174 Q C 2.305 178.320 176.000 0.025 0.000 0.978 174 Q CA 1.415 57.230 55.803 0.021 0.000 0.844 174 Q CB -0.352 28.397 28.738 0.019 0.000 0.898 174 Q HN 0.524 nan 8.270 nan 0.000 0.426 175 K N -0.218 120.198 120.400 0.027 0.000 2.148 175 K HA 0.007 4.328 4.320 0.001 0.000 0.204 175 K C 1.918 178.535 176.600 0.029 0.000 1.050 175 K CA 1.110 57.415 56.287 0.030 0.000 0.942 175 K CB -0.180 32.336 32.500 0.026 0.000 0.724 175 K HN 0.198 nan 8.250 nan 0.000 0.446 176 A N 1.473 124.301 122.820 0.014 0.000 1.929 176 A HA -0.161 4.159 4.320 0.001 0.000 0.216 176 A C 2.051 179.634 177.584 -0.001 0.000 1.176 176 A CA 1.086 53.121 52.037 -0.003 0.000 0.628 176 A CB -0.306 18.682 19.000 -0.021 0.000 0.816 176 A HN 0.312 nan 8.150 nan 0.000 0.444 177 Q N -0.767 119.038 119.800 0.008 0.000 2.297 177 Q HA -0.011 4.330 4.340 0.001 0.000 0.204 177 Q C 1.863 177.873 176.000 0.017 0.000 0.962 177 Q CA 0.824 56.626 55.803 -0.001 0.000 0.879 177 Q CB 0.001 28.739 28.738 0.000 0.000 0.947 177 Q HN 0.591 nan 8.270 nan 0.000 0.462 178 R N -0.039 120.502 120.500 0.068 0.000 2.297 178 R HA 0.109 4.450 4.340 0.001 0.000 0.197 178 R C 0.940 177.388 176.300 0.248 0.000 0.943 178 R CA 0.161 56.376 56.100 0.191 0.000 1.038 178 R CB 0.237 30.661 30.300 0.206 0.000 0.957 178 R HN 0.085 nan 8.270 nan 0.000 0.484 179 G N 1.082 109.942 108.800 0.101 0.000 2.712 179 G HA2 0.265 4.226 3.960 0.001 0.000 0.258 179 G HA3 0.265 4.226 3.960 0.001 0.000 0.258 179 G C -0.206 174.712 174.900 0.030 0.000 1.241 179 G CA -0.375 44.770 45.100 0.074 0.000 0.923 179 G HN 0.028 nan 8.290 nan 0.000 0.548 180 I N -0.650 119.933 120.570 0.022 0.000 2.545 180 I HA 0.336 4.507 4.170 0.001 0.000 0.292 180 I C -0.716 175.283 176.117 -0.198 0.000 1.040 180 I CA -0.814 60.462 61.300 -0.041 0.000 1.068 180 I CB 2.483 40.589 38.000 0.178 0.000 1.251 180 I HN 0.066 nan 8.210 nan 0.000 0.424 181 V N 5.876 125.671 119.914 -0.197 0.000 2.487 181 V HA 0.312 4.432 4.120 0.001 0.000 0.298 181 V C -1.183 174.915 176.094 0.007 0.000 1.028 181 V CA -0.743 61.474 62.300 -0.139 0.000 0.860 181 V CB 1.852 33.742 31.823 0.112 0.000 0.991 181 V HN 0.519 nan 8.190 nan 0.000 0.427 182 Y N 5.725 125.896 120.300 -0.216 0.000 2.328 182 Y HA 0.721 5.272 4.550 0.001 0.000 0.337 182 Y C -0.636 175.273 175.900 0.016 0.000 0.966 182 Y CA -0.803 57.283 58.100 -0.023 0.000 1.136 182 Y CB 1.378 39.888 38.460 0.084 0.000 1.170 182 Y HN 0.558 nan 8.280 nan 0.000 0.470 183 I N 6.204 126.497 120.570 -0.461 0.000 2.330 183 I HA 0.225 4.395 4.170 0.001 0.000 0.289 183 I C -0.330 175.463 176.117 -0.539 0.000 1.001 183 I CA -0.330 60.770 61.300 -0.334 0.000 1.193 183 I CB 1.015 38.926 38.000 -0.149 0.000 1.345 183 I HN 0.576 nan 8.210 nan 0.000 0.461 184 D N 4.434 124.675 120.400 -0.265 0.000 2.253 184 D HA 0.318 4.959 4.640 0.001 0.000 0.249 184 D C -0.127 176.140 176.300 -0.056 0.000 1.049 184 D CA 0.090 54.031 54.000 -0.099 0.000 0.929 184 D CB 0.868 41.781 40.800 0.190 0.000 1.176 184 D HN 0.495 nan 8.370 nan 0.000 0.437 185 Q N 1.130 120.909 119.800 -0.034 0.000 2.487 185 Q HA -0.169 4.171 4.340 0.001 0.000 0.279 185 Q C 0.970 176.907 176.000 -0.105 0.000 1.228 185 Q CA -0.009 55.755 55.803 -0.065 0.000 0.873 185 Q CB -0.992 27.725 28.738 -0.034 0.000 1.260 185 Q HN 0.552 nan 8.270 nan 0.000 0.471 186 I N 0.966 121.475 120.570 -0.102 0.000 2.286 186 I HA -0.215 3.955 4.170 0.001 0.000 0.248 186 I C 2.279 178.305 176.117 -0.153 0.000 1.115 186 I CA 2.160 63.430 61.300 -0.051 0.000 1.392 186 I CB -0.857 37.218 38.000 0.127 0.000 1.065 186 I HN 0.513 nan 8.210 nan 0.000 0.418 187 D N 1.075 121.171 120.400 -0.507 0.000 2.221 187 D HA -0.225 4.416 4.640 0.001 0.000 0.204 187 D C 1.645 177.854 176.300 -0.152 0.000 0.982 187 D CA 1.012 54.591 54.000 -0.701 0.000 0.857 187 D CB -0.455 39.510 40.800 -1.392 0.000 0.934 187 D HN 0.218 nan 8.370 nan 0.000 0.475 188 K N 0.733 121.046 120.400 -0.146 0.000 2.217 188 K HA 0.013 4.334 4.320 0.001 0.000 0.202 188 K C 2.347 178.900 176.600 -0.078 0.000 1.051 188 K CA 0.551 56.788 56.287 -0.083 0.000 0.952 188 K CB -0.239 32.218 32.500 -0.073 0.000 0.736 188 K HN 0.542 nan 8.250 nan 0.000 0.453 189 I N -0.504 120.015 120.570 -0.085 0.000 2.761 189 I HA -0.056 4.114 4.170 0.001 0.000 0.261 189 I C 0.726 176.786 176.117 -0.094 0.000 1.198 189 I CA 0.025 61.264 61.300 -0.101 0.000 1.482 189 I CB -0.286 37.631 38.000 -0.139 0.000 1.100 189 I HN -0.143 nan 8.210 nan 0.000 0.445 190 S N 1.893 117.559 115.700 -0.057 0.000 2.584 190 S HA 0.294 4.765 4.470 0.001 0.000 0.273 190 S C 0.394 174.912 174.600 -0.137 0.000 1.311 190 S CA -0.802 57.358 58.200 -0.065 0.000 1.034 190 S CB 1.629 64.850 63.200 0.035 0.000 0.939 190 S HN 0.476 nan 8.310 nan 0.000 0.513 206 G N 0.576 109.301 108.800 -0.126 0.000 2.464 206 G HA2 0.102 4.063 3.960 0.001 0.000 0.217 206 G HA3 0.102 4.063 3.960 0.001 0.000 0.217 206 G C 1.771 176.592 174.900 -0.132 0.000 1.138 206 G CA 1.547 46.580 45.100 -0.112 0.000 0.793 206 G HN 0.652 nan 8.290 nan 0.000 0.539 207 V N 0.559 120.379 119.914 -0.157 0.000 2.759 207 V HA -0.180 3.941 4.120 0.001 0.000 0.256 207 V C 2.764 178.717 176.094 -0.235 0.000 1.080 207 V CA 1.648 63.845 62.300 -0.172 0.000 1.101 207 V CB -0.328 31.394 31.823 -0.168 0.000 0.698 207 V HN 0.440 nan 8.190 nan 0.000 0.477 208 Q N -0.753 118.864 119.800 -0.306 0.000 2.119 208 Q HA -0.187 4.153 4.340 0.001 0.000 0.201 208 Q C 2.390 178.237 176.000 -0.255 0.000 0.972 208 Q CA 1.100 56.608 55.803 -0.492 0.000 0.847 208 Q CB -0.150 28.278 28.738 -0.517 0.000 0.903 208 Q HN 0.603 nan 8.270 nan 0.000 0.433 209 Q N 0.192 119.902 119.800 -0.150 0.000 2.079 209 Q HA -0.093 4.247 4.340 0.001 0.000 0.200 209 Q C 2.076 178.039 176.000 -0.063 0.000 0.974 209 Q CA 1.475 57.234 55.803 -0.074 0.000 0.840 209 Q CB -0.280 28.421 28.738 -0.062 0.000 0.898 209 Q HN 0.364 nan 8.270 nan 0.000 0.430 210 A N 0.585 123.352 122.820 -0.088 0.000 1.897 210 A HA -0.119 4.202 4.320 0.001 0.000 0.215 210 A C 2.103 179.640 177.584 -0.079 0.000 1.181 210 A CA 0.904 52.897 52.037 -0.073 0.000 0.620 210 A CB -0.415 18.537 19.000 -0.080 0.000 0.821 210 A HN 0.233 nan 8.150 nan 0.000 0.443 211 L N -0.900 120.261 121.223 -0.103 0.000 2.046 211 L HA -0.099 4.241 4.340 0.001 0.000 0.208 211 L C 2.380 179.251 176.870 0.001 0.000 1.077 211 L CA 1.507 56.301 54.840 -0.077 0.000 0.747 211 L CB -1.094 40.922 42.059 -0.071 0.000 0.896 211 L HN 0.431 nan 8.230 nan 0.000 0.432 212 L N -0.178 121.092 121.223 0.078 0.000 1.970 212 L HA -0.267 4.074 4.340 0.001 0.000 0.212 212 L C 2.625 179.505 176.870 0.017 0.000 1.071 212 L CA 1.963 56.880 54.840 0.129 0.000 0.751 212 L CB -0.535 41.608 42.059 0.140 0.000 0.889 212 L HN 0.192 nan 8.230 nan 0.000 0.432 213 K N -1.098 119.300 120.400 -0.004 0.000 2.113 213 K HA -0.253 4.067 4.320 0.001 0.000 0.208 213 K C 2.069 178.653 176.600 -0.028 0.000 1.047 213 K CA 1.953 58.234 56.287 -0.010 0.000 0.928 213 K CB -0.354 32.139 32.500 -0.010 0.000 0.716 213 K HN 0.308 nan 8.250 nan 0.000 0.446 214 L N 0.623 121.799 121.223 -0.079 0.000 2.027 214 L HA -0.125 4.216 4.340 0.001 0.000 0.206 214 L C 1.797 178.517 176.870 -0.249 0.000 1.074 214 L CA 1.472 56.227 54.840 -0.141 0.000 0.745 214 L CB -0.340 41.587 42.059 -0.221 0.000 0.898 214 L HN 0.147 nan 8.230 nan 0.000 0.433 215 I N -0.099 120.264 120.570 -0.345 0.000 2.226 215 I HA -0.198 3.973 4.170 0.001 0.000 0.245 215 I C 2.572 178.709 176.117 0.032 0.000 1.100 215 I CA 1.080 62.198 61.300 -0.304 0.000 1.374 215 I CB -1.527 36.346 38.000 -0.211 0.000 1.057 215 I HN 0.358 nan 8.210 nan 0.000 0.413 216 E N 0.988 121.195 120.200 0.012 0.000 2.049 216 E HA -0.082 4.269 4.350 0.001 0.000 0.198 216 E C 1.111 177.756 176.600 0.075 0.000 1.007 216 E CA 1.251 57.676 56.400 0.042 0.000 0.809 216 E CB -0.367 29.347 29.700 0.024 0.000 0.749 216 E HN 0.530 nan 8.360 nan 0.000 0.450 217 G N 0.174 109.022 108.800 0.080 0.000 2.885 217 G HA2 -0.011 3.949 3.960 0.001 0.000 0.685 217 G HA3 -0.011 3.949 3.960 0.001 0.000 0.685 217 G C -0.208 174.725 174.900 0.055 0.000 1.216 217 G CA -0.177 44.979 45.100 0.093 0.000 0.790 217 G HN 0.314 nan 8.290 nan 0.000 0.631 229 K N 2.202 122.592 120.400 -0.016 0.000 2.581 229 K HA 0.286 4.606 4.320 0.001 0.000 0.249 229 K C 0.725 177.297 176.600 -0.048 0.000 0.966 229 K CA -0.148 56.126 56.287 -0.022 0.000 0.811 229 K CB 1.574 34.069 32.500 -0.009 0.000 1.223 229 K HN 0.731 nan 8.250 nan 0.000 0.438 230 H N 2.387 121.427 119.070 -0.050 0.000 2.387 230 H HA 0.006 4.562 4.556 0.001 0.000 0.299 230 H C -0.777 174.483 175.328 -0.114 0.000 1.090 230 H CA 1.353 57.355 56.048 -0.076 0.000 1.332 230 H CB -1.608 28.122 29.762 -0.053 0.000 1.386 230 H HN 0.485 nan 8.280 nan 0.000 0.516 231 P HA 0.003 nan 4.420 nan 0.000 0.285 231 P C 0.046 177.281 177.300 -0.108 0.000 1.282 231 P CA 0.170 63.225 63.100 -0.076 0.000 0.778 231 P CB 0.366 32.055 31.700 -0.019 0.000 1.222 232 Q N -1.052 118.730 119.800 -0.030 0.000 2.436 232 Q HA -0.166 4.175 4.340 0.001 0.000 0.209 232 Q C 1.212 177.324 176.000 0.187 0.000 0.965 232 Q CA 0.612 56.464 55.803 0.081 0.000 0.910 232 Q CB -0.355 28.530 28.738 0.244 0.000 0.980 232 Q HN 0.492 nan 8.270 nan 0.000 0.491 233 Q N 0.635 120.516 119.800 0.136 0.000 2.267 233 Q HA -0.288 4.052 4.340 0.001 0.000 0.429 233 Q C -0.442 175.653 176.000 0.158 0.000 0.637 233 Q CA 1.836 57.712 55.803 0.122 0.000 0.942 233 Q CB -1.248 27.521 28.738 0.051 0.000 2.719 233 Q HN 0.146 nan 8.270 nan 0.000 0.927 234 E N 1.771 122.002 120.200 0.052 0.000 2.148 234 E HA 0.138 4.489 4.350 0.001 0.000 0.308 234 E C 0.817 177.378 176.600 -0.065 0.000 1.278 234 E CA 0.473 56.821 56.400 -0.086 0.000 1.368 234 E CB -0.777 28.878 29.700 -0.075 0.000 1.229 234 E HN 0.523 nan 8.360 nan 0.000 0.494 235 F N -0.732 119.272 119.950 0.090 0.000 2.250 235 F HA -0.148 4.380 4.527 0.001 0.000 0.301 235 F C 1.470 177.316 175.800 0.078 0.000 1.077 235 F CA 0.414 58.488 58.000 0.122 0.000 1.348 235 F CB -0.313 38.766 39.000 0.132 0.000 1.040 235 F HN 0.212 nan 8.300 nan 0.000 0.509 236 L N 1.198 122.003 121.223 -0.696 0.000 2.591 236 L HA 0.212 4.553 4.340 0.001 0.000 0.228 236 L C 2.443 179.204 176.870 -0.182 0.000 1.133 236 L CA 1.249 55.859 54.840 -0.383 0.000 0.880 236 L CB -1.303 40.410 42.059 -0.576 0.000 1.033 236 L HN 0.389 nan 8.230 nan 0.000 0.450 237 Q N -0.649 119.066 119.800 -0.142 0.000 2.297 237 Q HA -0.077 4.263 4.340 0.001 0.000 0.208 237 Q C 1.282 177.268 176.000 -0.023 0.000 0.981 237 Q CA 1.622 57.385 55.803 -0.066 0.000 0.876 237 Q CB -1.215 27.503 28.738 -0.032 0.000 0.921 237 Q HN 0.299 nan 8.270 nan 0.000 0.446 238 V N 2.476 122.390 119.914 -0.000 0.000 2.488 238 V HA 0.411 4.531 4.120 0.001 0.000 0.277 238 V C -0.982 175.127 176.094 0.025 0.000 1.046 238 V CA -0.387 61.925 62.300 0.020 0.000 0.986 238 V CB 1.215 33.060 31.823 0.036 0.000 0.989 238 V HN 0.715 nan 8.190 nan 0.000 0.475 239 D N 3.644 124.058 120.400 0.025 0.000 2.181 239 D HA 0.210 4.850 4.640 0.001 0.000 0.248 239 D C 0.855 177.192 176.300 0.063 0.000 1.020 239 D CA 0.154 54.178 54.000 0.039 0.000 0.891 239 D CB 1.861 42.677 40.800 0.026 0.000 1.187 239 D HN 0.589 nan 8.370 nan 0.000 0.443 240 T N -1.608 113.011 114.554 0.108 0.000 3.113 240 T HA -0.068 4.283 4.350 0.001 0.000 0.256 240 T C 1.655 176.466 174.700 0.184 0.000 1.131 240 T CA 0.792 63.010 62.100 0.197 0.000 1.074 240 T CB -0.186 68.876 68.868 0.324 0.000 0.944 240 T HN 0.323 nan 8.240 nan 0.000 0.516 241 S N 1.592 117.357 115.700 0.109 0.000 2.359 241 S HA -0.148 4.323 4.470 0.001 0.000 0.224 241 S C 2.061 176.687 174.600 0.043 0.000 1.035 241 S CA 0.969 59.220 58.200 0.084 0.000 1.018 241 S CB -0.311 62.917 63.200 0.046 0.000 0.876 241 S HN 0.438 nan 8.310 nan 0.000 0.448 242 K N 0.748 121.152 120.400 0.006 0.000 2.217 242 K HA 0.149 4.469 4.320 0.001 0.000 0.202 242 K C 0.867 177.452 176.600 -0.025 0.000 1.051 242 K CA 0.249 56.523 56.287 -0.022 0.000 0.952 242 K CB -0.472 32.008 32.500 -0.034 0.000 0.736 242 K HN 0.504 nan 8.250 nan 0.000 0.453 243 I N 2.208 122.688 120.570 -0.150 0.000 2.692 243 I HA -0.065 4.106 4.170 0.001 0.000 0.284 243 I C 0.317 176.023 176.117 -0.686 0.000 1.159 243 I CA -0.642 60.423 61.300 -0.391 0.000 1.423 243 I CB 0.260 37.926 38.000 -0.556 0.000 1.380 243 I HN -0.105 nan 8.210 nan 0.000 0.580 244 L N 7.559 128.347 121.223 -0.725 0.000 2.265 244 L HA 0.420 4.761 4.340 0.001 0.000 0.288 244 L C -1.086 175.394 176.870 -0.650 0.000 1.058 244 L CA 0.345 54.679 54.840 -0.842 0.000 0.809 244 L CB 0.098 41.543 42.059 -1.024 0.000 1.179 244 L HN 0.224 nan 8.230 nan 0.000 0.429 245 F N 6.152 125.999 119.950 -0.171 0.000 2.404 245 F HA 0.517 5.044 4.527 0.001 0.000 0.354 245 F C 0.176 175.929 175.800 -0.079 0.000 1.122 245 F CA -0.519 57.420 58.000 -0.102 0.000 1.080 245 F CB 1.062 40.010 39.000 -0.086 0.000 1.131 245 F HN 0.268 nan 8.300 nan 0.000 0.471 246 I N 3.510 124.169 120.570 0.149 0.000 2.378 246 I HA 0.341 4.511 4.170 0.001 0.000 0.291 246 I C -1.004 175.105 176.117 -0.013 0.000 0.992 246 I CA -0.510 60.866 61.300 0.127 0.000 1.154 246 I CB 1.420 39.587 38.000 0.279 0.000 1.315 246 I HN 0.533 nan 8.210 nan 0.000 0.448 247 C N 4.969 124.244 119.300 -0.043 0.000 2.319 247 C HA 0.719 5.180 4.460 0.001 0.000 0.323 247 C C 0.760 175.709 174.990 -0.069 0.000 1.277 247 C CA -0.646 58.290 59.018 -0.136 0.000 1.517 247 C CB 0.418 28.155 27.740 -0.006 0.000 2.206 247 C HN 0.925 nan 8.230 nan 0.000 0.486 248 G N 1.608 110.275 108.800 -0.221 0.000 2.400 248 G HA2 0.796 4.756 3.960 0.001 0.000 0.333 248 G HA3 0.796 4.756 3.960 0.001 0.000 0.333 248 G C -0.446 174.520 174.900 0.110 0.000 1.143 248 G CA -0.385 44.766 45.100 0.085 0.000 0.914 248 G HN 1.188 nan 8.290 nan 0.000 0.480 249 G N -1.330 107.599 108.800 0.214 0.000 2.667 249 G HA2 0.622 4.583 3.960 0.001 0.000 0.294 249 G HA3 0.622 4.583 3.960 0.001 0.000 0.294 249 G C 0.264 175.280 174.900 0.193 0.000 1.467 249 G CA 0.459 45.612 45.100 0.088 0.000 0.852 249 G HN 1.146 nan 8.290 nan 0.000 0.521 250 A N 0.631 123.471 122.820 0.034 0.000 2.021 250 A HA 0.499 4.820 4.320 0.001 0.000 0.216 250 A C 0.976 178.650 177.584 0.149 0.000 1.163 250 A CA 0.518 52.610 52.037 0.092 0.000 0.676 250 A CB -0.631 18.396 19.000 0.046 0.000 0.818 250 A HN 1.448 nan 8.150 nan 0.000 0.453 251 F N -1.402 118.499 119.950 -0.082 0.000 2.738 251 F HA -0.298 4.229 4.527 0.001 0.000 0.232 251 F C 1.615 177.356 175.800 -0.099 0.000 1.025 251 F CA 0.123 57.959 58.000 -0.273 0.000 0.895 251 F CB -1.631 37.051 39.000 -0.531 0.000 0.839 251 F HN 0.319 nan 8.300 nan 0.000 0.850 252 A N 1.029 123.951 122.820 0.169 0.000 1.908 252 A HA -0.034 4.286 4.320 0.001 0.000 0.218 252 A C 2.424 180.142 177.584 0.224 0.000 1.181 252 A CA 1.886 54.023 52.037 0.166 0.000 0.627 252 A CB -0.858 18.223 19.000 0.134 0.000 0.818 252 A HN 0.815 nan 8.150 nan 0.000 0.445 253 G N -0.916 108.136 108.800 0.419 0.000 2.511 253 G HA2 0.051 4.011 3.960 0.001 0.000 0.217 253 G HA3 0.051 4.011 3.960 0.001 0.000 0.217 253 G C 1.346 176.499 174.900 0.423 0.000 1.133 253 G CA 0.815 46.180 45.100 0.442 0.000 0.792 253 G HN 0.432 nan 8.290 nan 0.000 0.539 254 L N 2.115 123.521 121.223 0.304 0.000 2.127 254 L HA -0.089 4.251 4.340 0.001 0.000 0.211 254 L C 2.389 179.310 176.870 0.085 0.000 1.089 254 L CA 2.367 57.262 54.840 0.091 0.000 0.757 254 L CB -0.442 41.463 42.059 -0.258 0.000 0.899 254 L HN 0.387 nan 8.230 nan 0.000 0.434 255 D N -0.553 119.898 120.400 0.085 0.000 2.178 255 D HA -0.196 4.445 4.640 0.001 0.000 0.201 255 D C 2.032 178.378 176.300 0.077 0.000 0.980 255 D CA 2.047 56.083 54.000 0.060 0.000 0.842 255 D CB -0.517 40.315 40.800 0.054 0.000 0.948 255 D HN 0.392 nan 8.370 nan 0.000 0.472 256 K N 1.145 121.620 120.400 0.126 0.000 2.076 256 K HA 0.129 4.450 4.320 0.001 0.000 0.204 256 K C 2.527 179.267 176.600 0.233 0.000 1.051 256 K CA 1.185 57.562 56.287 0.150 0.000 0.949 256 K CB -1.232 31.381 32.500 0.189 0.000 0.726 256 K HN 0.168 nan 8.250 nan 0.000 0.443 257 V N 1.490 121.543 119.914 0.232 0.000 2.392 257 V HA -0.239 3.881 4.120 0.001 0.000 0.249 257 V C 2.463 178.653 176.094 0.160 0.000 1.059 257 V CA 1.878 64.307 62.300 0.215 0.000 1.051 257 V CB -0.596 31.342 31.823 0.191 0.000 0.658 257 V HN 0.525 nan 8.190 nan 0.000 0.455 258 I N 0.102 120.733 120.570 0.102 0.000 2.353 258 I HA -0.153 4.018 4.170 0.001 0.000 0.248 258 I C 2.469 178.614 176.117 0.047 0.000 1.119 258 I CA 1.329 62.661 61.300 0.054 0.000 1.417 258 I CB -0.349 37.661 38.000 0.018 0.000 1.078 258 I HN 0.258 nan 8.210 nan 0.000 0.421 259 S N -0.530 115.191 115.700 0.035 0.000 2.402 259 S HA -0.192 4.278 4.470 0.001 0.000 0.229 259 S C 1.816 176.390 174.600 -0.044 0.000 1.021 259 S CA 1.084 59.268 58.200 -0.027 0.000 0.974 259 S CB -0.470 62.684 63.200 -0.078 0.000 0.800 259 S HN 0.500 nan 8.310 nan 0.000 0.484 260 H N 1.429 120.513 119.070 0.023 0.000 2.521 260 H HA 0.008 4.565 4.556 0.001 0.000 0.286 260 H C 2.288 177.626 175.328 0.017 0.000 1.034 260 H CA 1.293 57.354 56.048 0.021 0.000 1.278 260 H CB 0.122 29.900 29.762 0.027 0.000 1.386 260 H HN 0.433 nan 8.280 nan 0.000 0.567 261 R N -0.695 119.876 120.500 0.118 0.000 2.237 261 R HA 0.080 4.420 4.340 0.001 0.000 0.195 261 R C 1.387 177.711 176.300 0.039 0.000 0.956 261 R CA 0.634 56.777 56.100 0.071 0.000 1.029 261 R CB -0.085 30.249 30.300 0.057 0.000 0.972 261 R HN 0.064 nan 8.270 nan 0.000 0.493 262 V N 1.982 121.911 119.914 0.025 0.000 2.488 262 V HA -0.043 4.078 4.120 0.001 0.000 0.246 262 V C 1.486 177.583 176.094 0.004 0.000 1.046 262 V CA 1.856 64.161 62.300 0.009 0.000 1.053 262 V CB -0.694 31.128 31.823 -0.001 0.000 0.679 262 V HN 0.631 nan 8.190 nan 0.000 0.458 263 E N 0.496 120.695 120.200 -0.001 0.000 2.415 263 E HA 0.422 4.773 4.350 0.001 0.000 0.262 263 E C 0.406 177.013 176.600 0.010 0.000 1.038 263 E CA 0.440 56.837 56.400 -0.004 0.000 0.921 263 E CB -0.601 29.086 29.700 -0.021 0.000 0.950 263 E HN 0.648 nan 8.360 nan 0.000 0.438 282 S N 0.079 115.780 115.700 0.001 0.000 2.382 282 S HA -0.185 4.286 4.470 0.001 0.000 0.228 282 S C 1.772 176.372 174.600 0.000 0.000 1.027 282 S CA 2.059 60.259 58.200 -0.000 0.000 0.991 282 S CB -0.271 62.929 63.200 0.000 0.000 0.823 282 S HN 0.534 nan 8.310 nan 0.000 0.469 283 E N 0.074 120.276 120.200 0.003 0.000 2.106 283 E HA -0.090 4.260 4.350 0.001 0.000 0.192 283 E C 2.107 178.708 176.600 0.001 0.000 0.984 283 E CA 1.081 57.484 56.400 0.005 0.000 0.806 283 E CB -0.693 29.014 29.700 0.011 0.000 0.750 283 E HN 0.612 nan 8.360 nan 0.000 0.458 284 G N 0.918 109.718 108.800 0.000 0.000 2.450 284 G HA2 -0.290 3.671 3.960 0.001 0.000 0.220 284 G HA3 -0.290 3.671 3.960 0.001 0.000 0.220 284 G C 1.247 176.142 174.900 -0.008 0.000 1.130 284 G CA 0.924 46.022 45.100 -0.003 0.000 0.760 284 G HN 0.364 nan 8.290 nan 0.000 0.557 285 E N -0.541 119.656 120.200 -0.006 0.000 2.204 285 E HA -0.027 4.324 4.350 0.001 0.000 0.194 285 E C 2.248 178.842 176.600 -0.010 0.000 0.989 285 E CA 0.275 56.670 56.400 -0.008 0.000 0.824 285 E CB -0.047 29.650 29.700 -0.006 0.000 0.756 285 E HN 0.357 nan 8.360 nan 0.000 0.477 286 L N 0.349 121.566 121.223 -0.009 0.000 2.209 286 L HA -0.035 4.306 4.340 0.001 0.000 0.207 286 L C 1.858 178.718 176.870 -0.017 0.000 1.094 286 L CA 1.118 55.952 54.840 -0.010 0.000 0.790 286 L CB 0.070 42.126 42.059 -0.005 0.000 0.932 286 L HN 0.130 nan 8.230 nan 0.000 0.447 287 L N -1.134 120.077 121.223 -0.021 0.000 2.217 287 L HA -0.064 4.276 4.340 0.001 0.000 0.211 287 L C 2.517 179.363 176.870 -0.040 0.000 1.107 287 L CA 0.851 55.669 54.840 -0.037 0.000 0.783 287 L CB -0.851 41.187 42.059 -0.035 0.000 0.919 287 L HN 0.297 nan 8.230 nan 0.000 0.442 288 A N -0.388 122.415 122.820 -0.028 0.000 1.972 288 A HA -0.169 4.151 4.320 0.001 0.000 0.219 288 A C 2.028 179.595 177.584 -0.028 0.000 1.169 288 A CA 1.044 53.065 52.037 -0.027 0.000 0.635 288 A CB -0.203 18.786 19.000 -0.019 0.000 0.810 288 A HN 0.412 nan 8.150 nan 0.000 0.446 289 Q N -0.279 119.506 119.800 -0.025 0.000 2.444 289 Q HA 0.129 4.469 4.340 0.001 0.000 0.206 289 Q C 0.485 176.468 176.000 -0.029 0.000 0.948 289 Q CA -0.024 55.766 55.803 -0.022 0.000 0.946 289 Q CB -0.712 28.017 28.738 -0.014 0.000 1.027 289 Q HN 0.391 nan 8.270 nan 0.000 0.513 290 V N 2.571 122.458 119.914 -0.045 0.000 2.673 290 V HA -0.062 4.058 4.120 0.001 0.000 0.303 290 V C 0.043 176.101 176.094 -0.059 0.000 1.046 290 V CA 0.539 62.800 62.300 -0.064 0.000 1.126 290 V CB 0.611 32.370 31.823 -0.107 0.000 0.934 290 V HN 0.188 nan 8.190 nan 0.000 0.487 291 E N 6.394 126.563 120.200 -0.053 0.000 2.369 291 E HA 0.372 4.723 4.350 0.001 0.000 0.270 291 E C -2.244 174.327 176.600 -0.047 0.000 0.909 291 E CA -1.829 54.545 56.400 -0.042 0.000 0.775 291 E CB 1.464 31.151 29.700 -0.022 0.000 1.270 291 E HN 0.312 nan 8.360 nan 0.000 0.445 292 P HA -0.260 nan 4.420 nan 0.000 0.217 292 P C 1.173 178.469 177.300 -0.007 0.000 1.151 292 P CA 1.737 64.817 63.100 -0.033 0.000 0.849 292 P CB 0.188 31.873 31.700 -0.024 0.000 0.787 293 E N -0.440 119.760 120.200 0.000 0.000 2.118 293 E HA -0.231 4.119 4.350 0.001 0.000 0.195 293 E C 1.165 177.784 176.600 0.031 0.000 0.992 293 E CA 1.355 57.765 56.400 0.017 0.000 0.804 293 E CB -1.008 28.700 29.700 0.014 0.000 0.741 293 E HN 0.247 nan 8.360 nan 0.000 0.458 294 D N 1.050 121.461 120.400 0.019 0.000 2.144 294 D HA -0.084 4.556 4.640 0.001 0.000 0.200 294 D C 2.001 178.343 176.300 0.070 0.000 0.978 294 D CA 0.638 54.660 54.000 0.037 0.000 0.833 294 D CB -0.104 40.696 40.800 0.000 0.000 0.961 294 D HN 0.156 nan 8.370 nan 0.000 0.470 295 L N 0.882 122.118 121.223 0.021 0.000 2.141 295 L HA -0.080 4.260 4.340 0.001 0.000 0.209 295 L C 2.295 179.272 176.870 0.178 0.000 1.094 295 L CA 0.787 55.666 54.840 0.065 0.000 0.763 295 L CB -0.760 41.280 42.059 -0.031 0.000 0.908 295 L HN 0.086 nan 8.230 nan 0.000 0.437 296 I N 0.005 120.645 120.570 0.116 0.000 2.142 296 I HA -0.263 3.908 4.170 0.001 0.000 0.240 296 I C 2.429 178.615 176.117 0.115 0.000 1.078 296 I CA 1.159 62.524 61.300 0.108 0.000 1.343 296 I CB -0.847 37.192 38.000 0.065 0.000 1.046 296 I HN 0.271 nan 8.210 nan 0.000 0.405 297 K N 0.088 120.554 120.400 0.110 0.000 2.147 297 K HA -0.187 4.134 4.320 0.001 0.000 0.205 297 K C 2.080 178.759 176.600 0.132 0.000 1.049 297 K CA 1.150 57.493 56.287 0.094 0.000 0.936 297 K CB -0.625 31.924 32.500 0.082 0.000 0.722 297 K HN 0.243 nan 8.250 nan 0.000 0.446 298 F N 0.441 120.431 119.950 0.065 0.000 2.325 298 F HA -0.072 4.456 4.527 0.001 0.000 0.299 298 F C 1.414 177.269 175.800 0.090 0.000 1.090 298 F CA 1.656 59.718 58.000 0.103 0.000 1.392 298 F CB 0.339 39.451 39.000 0.187 0.000 1.053 298 F HN 0.223 nan 8.300 nan 0.000 0.521 299 G N -0.550 108.343 108.800 0.154 0.000 2.672 299 G HA2 -0.097 3.863 3.960 0.001 0.000 0.197 299 G HA3 -0.097 3.863 3.960 0.001 0.000 0.197 299 G C -0.366 174.606 174.900 0.121 0.000 0.995 299 G CA -0.216 44.913 45.100 0.048 0.000 0.754 299 G HN 0.104 nan 8.290 nan 0.000 0.505 300 L N 2.920 124.290 121.223 0.245 0.000 2.410 300 L HA 0.486 4.827 4.340 0.001 0.000 0.273 300 L C 1.349 178.322 176.870 0.172 0.000 1.152 300 L CA -0.439 54.546 54.840 0.243 0.000 0.855 300 L CB 0.819 43.105 42.059 0.378 0.000 1.129 300 L HN 0.415 nan 8.230 nan 0.000 0.463 301 I N 2.141 122.794 120.570 0.138 0.000 2.634 301 I HA 0.197 4.368 4.170 0.001 0.000 0.284 301 I C -1.594 174.610 176.117 0.144 0.000 1.124 301 I CA -1.398 59.965 61.300 0.106 0.000 1.417 301 I CB 0.591 38.627 38.000 0.060 0.000 1.396 301 I HN 0.480 nan 8.210 nan 0.000 0.571 302 P HA -0.187 nan 4.420 nan 0.000 0.216 302 P C 1.222 178.567 177.300 0.075 0.000 1.150 302 P CA 1.384 64.527 63.100 0.071 0.000 0.843 302 P CB 0.166 31.892 31.700 0.045 0.000 0.787 303 E N -1.829 118.423 120.200 0.087 0.000 2.204 303 E HA -0.139 4.211 4.350 0.001 0.000 0.194 303 E C 1.610 178.283 176.600 0.121 0.000 0.989 303 E CA 0.672 57.120 56.400 0.080 0.000 0.824 303 E CB -0.868 28.873 29.700 0.069 0.000 0.756 303 E HN 0.117 nan 8.360 nan 0.000 0.477 304 F N 0.280 120.227 119.950 -0.005 0.000 2.187 304 F HA 0.042 4.569 4.527 0.001 0.000 0.295 304 F C 1.717 177.515 175.800 -0.003 0.000 1.091 304 F CA 1.087 59.082 58.000 -0.008 0.000 1.308 304 F CB -0.108 38.892 39.000 -0.001 0.000 1.030 304 F HN 0.002 nan 8.300 nan 0.000 0.487 305 I N -0.203 120.363 120.570 -0.007 0.000 2.394 305 I HA -0.165 4.005 4.170 0.001 0.000 0.251 305 I C 2.586 178.633 176.117 -0.117 0.000 1.136 305 I CA 1.204 62.442 61.300 -0.103 0.000 1.425 305 I CB -1.325 36.672 38.000 -0.005 0.000 1.079 305 I HN 0.256 nan 8.210 nan 0.000 0.425 306 G N 0.941 109.702 108.800 -0.064 0.000 2.509 306 G HA2 -0.151 3.810 3.960 0.001 0.000 0.218 306 G HA3 -0.151 3.810 3.960 0.001 0.000 0.218 306 G C 1.719 176.572 174.900 -0.077 0.000 1.124 306 G CA 0.150 45.218 45.100 -0.053 0.000 0.776 306 G HN 0.210 nan 8.290 nan 0.000 0.547 307 R N -0.552 119.869 120.500 -0.132 0.000 2.300 307 R HA 0.197 4.538 4.340 0.001 0.000 0.199 307 R C -0.013 176.180 176.300 -0.179 0.000 0.920 307 R CA 0.033 56.049 56.100 -0.140 0.000 1.046 307 R CB 0.181 30.388 30.300 -0.155 0.000 0.984 307 R HN 0.208 nan 8.270 nan 0.000 0.493 308 L N 2.021 123.107 121.223 -0.227 0.000 2.599 308 L HA 0.319 4.659 4.340 0.001 0.000 0.241 308 L C -1.882 174.913 176.870 -0.124 0.000 1.207 308 L CA -1.758 52.965 54.840 -0.194 0.000 0.987 308 L CB 1.183 43.072 42.059 -0.283 0.000 1.318 308 L HN -0.195 nan 8.230 nan 0.000 0.458 309 P HA -0.040 nan 4.420 nan 0.000 0.225 309 P C 0.601 177.872 177.300 -0.048 0.000 1.156 309 P CA 0.739 63.805 63.100 -0.057 0.000 0.787 309 P CB 0.509 32.187 31.700 -0.038 0.000 0.802 310 V N 1.039 120.925 119.914 -0.046 0.000 2.364 310 V HA 0.178 4.298 4.120 0.001 0.000 0.272 310 V C -0.005 176.064 176.094 -0.042 0.000 1.036 310 V CA -0.482 61.798 62.300 -0.033 0.000 0.880 310 V CB 1.619 33.433 31.823 -0.016 0.000 0.991 310 V HN -0.260 nan 8.190 nan 0.000 0.460 311 V N 4.611 124.498 119.914 -0.046 0.000 2.448 311 V HA 0.850 4.971 4.120 0.001 0.000 0.295 311 V C 0.270 176.339 176.094 -0.041 0.000 1.025 311 V CA -0.430 61.835 62.300 -0.059 0.000 0.859 311 V CB 1.653 33.422 31.823 -0.091 0.000 0.988 311 V HN 0.940 nan 8.190 nan 0.000 0.431 312 A N 3.378 126.182 122.820 -0.027 0.000 2.380 312 A HA 0.970 5.291 4.320 0.001 0.000 0.315 312 A C -0.032 177.543 177.584 -0.014 0.000 1.101 312 A CA -0.429 51.600 52.037 -0.012 0.000 0.771 312 A CB 1.911 20.917 19.000 0.011 0.000 1.287 312 A HN 0.932 nan 8.150 nan 0.000 0.436 313 T N -0.546 114.001 114.554 -0.012 0.000 2.887 313 T HA 0.725 5.076 4.350 0.001 0.000 0.288 313 T C -0.863 173.842 174.700 0.007 0.000 1.021 313 T CA -0.574 61.520 62.100 -0.009 0.000 1.000 313 T CB 0.895 69.748 68.868 -0.024 0.000 1.034 313 T HN 0.364 nan 8.240 nan 0.000 0.467 314 L N 2.711 123.944 121.223 0.018 0.000 2.333 314 L HA 0.574 4.914 4.340 0.001 0.000 0.269 314 L C 0.054 176.934 176.870 0.017 0.000 1.010 314 L CA -0.782 54.071 54.840 0.021 0.000 0.818 314 L CB 1.868 43.947 42.059 0.034 0.000 1.306 314 L HN 0.700 nan 8.230 nan 0.000 0.430 315 N N 0.816 119.524 118.700 0.014 0.000 2.508 315 N HA 0.198 4.938 4.740 0.001 0.000 0.285 315 N C -0.386 175.132 175.510 0.014 0.000 1.144 315 N CA -0.640 52.417 53.050 0.011 0.000 0.978 315 N CB 1.073 39.564 38.487 0.006 0.000 1.180 315 N HN 0.556 nan 8.380 nan 0.000 0.484 316 E N 0.712 120.920 120.200 0.014 0.000 2.415 316 E HA 0.041 4.391 4.350 0.001 0.000 0.262 316 E C -0.476 176.130 176.600 0.010 0.000 1.038 316 E CA -0.229 56.179 56.400 0.014 0.000 0.921 316 E CB 0.575 30.283 29.700 0.014 0.000 0.950 316 E HN 0.342 nan 8.360 nan 0.000 0.438 317 L N 4.156 125.384 121.223 0.009 0.000 2.315 317 L HA 0.102 4.442 4.340 0.001 0.000 0.283 317 L C 0.615 177.487 176.870 0.002 0.000 1.089 317 L CA -0.439 54.404 54.840 0.005 0.000 0.833 317 L CB 0.913 42.974 42.059 0.004 0.000 1.170 317 L HN 0.584 nan 8.230 nan 0.000 0.442 318 S N 1.416 117.116 115.700 -0.001 0.000 2.617 318 S HA 0.043 4.514 4.470 0.001 0.000 0.259 318 S C 0.917 175.514 174.600 -0.005 0.000 1.301 318 S CA -0.540 57.659 58.200 -0.002 0.000 0.984 318 S CB 1.212 64.410 63.200 -0.003 0.000 0.954 318 S HN 0.732 nan 8.310 nan 0.000 0.572 319 E N -0.029 120.167 120.200 -0.006 0.000 2.107 319 E HA -0.170 4.181 4.350 0.001 0.000 0.191 319 E C 1.775 178.368 176.600 -0.013 0.000 0.982 319 E CA 0.689 57.084 56.400 -0.009 0.000 0.809 319 E CB -0.080 29.616 29.700 -0.007 0.000 0.756 319 E HN 0.711 nan 8.360 nan 0.000 0.459 320 E N 0.281 120.474 120.200 -0.011 0.000 2.150 320 E HA -0.145 4.205 4.350 0.001 0.000 0.193 320 E C 1.775 178.365 176.600 -0.017 0.000 0.985 320 E CA 0.890 57.282 56.400 -0.014 0.000 0.814 320 E CB 0.016 29.709 29.700 -0.011 0.000 0.752 320 E HN 0.332 nan 8.360 nan 0.000 0.466 321 A N 0.726 123.537 122.820 -0.014 0.000 1.873 321 A HA -0.157 4.163 4.320 0.001 0.000 0.215 321 A C 2.191 179.763 177.584 -0.020 0.000 1.186 321 A CA 1.024 53.052 52.037 -0.015 0.000 0.616 321 A CB -0.565 18.430 19.000 -0.009 0.000 0.823 321 A HN 0.224 nan 8.150 nan 0.000 0.442 322 L N 0.010 121.222 121.223 -0.020 0.000 2.042 322 L HA -0.172 4.168 4.340 0.001 0.000 0.210 322 L C 2.421 179.267 176.870 -0.039 0.000 1.076 322 L CA 1.571 56.395 54.840 -0.026 0.000 0.749 322 L CB -0.722 41.323 42.059 -0.022 0.000 0.893 322 L HN 0.407 nan 8.230 nan 0.000 0.432 323 I N -1.297 119.250 120.570 -0.037 0.000 2.163 323 I HA -0.369 3.801 4.170 0.001 0.000 0.243 323 I C 2.616 178.702 176.117 -0.052 0.000 1.085 323 I CA 1.329 62.601 61.300 -0.047 0.000 1.347 323 I CB -0.327 37.652 38.000 -0.035 0.000 1.044 323 I HN 0.407 nan 8.210 nan 0.000 0.408 324 Q N 0.946 120.722 119.800 -0.041 0.000 2.096 324 Q HA -0.206 4.135 4.340 0.001 0.000 0.204 324 Q C 2.329 178.300 176.000 -0.049 0.000 0.982 324 Q CA 1.644 57.422 55.803 -0.041 0.000 0.850 324 Q CB -0.015 28.704 28.738 -0.031 0.000 0.901 324 Q HN 0.528 nan 8.270 nan 0.000 0.422 325 I N 0.371 120.914 120.570 -0.045 0.000 2.361 325 I HA -0.282 3.889 4.170 0.001 0.000 0.251 325 I C 1.921 178.000 176.117 -0.063 0.000 1.133 325 I CA 0.761 62.034 61.300 -0.045 0.000 1.413 325 I CB -0.116 37.865 38.000 -0.031 0.000 1.073 325 I HN 0.267 nan 8.210 nan 0.000 0.424 326 L N 0.706 121.879 121.223 -0.083 0.000 2.217 326 L HA -0.171 4.169 4.340 0.001 0.000 0.211 326 L C 2.380 179.163 176.870 -0.144 0.000 1.107 326 L CA 1.354 56.117 54.840 -0.128 0.000 0.783 326 L CB -0.251 41.709 42.059 -0.166 0.000 0.919 326 L HN 0.364 nan 8.230 nan 0.000 0.442 327 K N -1.746 118.588 120.400 -0.109 0.000 2.443 327 K HA 0.134 4.454 4.320 0.001 0.000 0.200 327 K C 1.511 178.065 176.600 -0.077 0.000 1.278 327 K CA -0.087 56.142 56.287 -0.097 0.000 0.925 327 K CB 0.043 32.494 32.500 -0.082 0.000 1.225 327 K HN 0.044 nan 8.250 nan 0.000 0.514 328 E N 1.682 121.838 120.200 -0.073 0.000 2.086 328 E HA 0.086 4.437 4.350 0.001 0.000 0.190 328 E C -1.750 174.790 176.600 -0.100 0.000 0.975 328 E CA -0.350 56.006 56.400 -0.074 0.000 0.813 328 E CB -0.741 28.922 29.700 -0.062 0.000 0.768 328 E HN 0.230 nan 8.360 nan 0.000 0.457 329 P HA -0.079 nan 4.420 nan 0.000 0.270 329 P C 0.170 177.352 177.300 -0.198 0.000 1.221 329 P CA 0.494 63.502 63.100 -0.154 0.000 0.788 329 P CB 0.595 32.235 31.700 -0.100 0.000 0.904 330 K N 1.088 121.282 120.400 -0.344 0.000 2.097 330 K HA -0.119 4.201 4.320 0.001 0.000 0.205 330 K C 0.857 177.352 176.600 -0.175 0.000 1.050 330 K CA 1.560 57.662 56.287 -0.308 0.000 0.938 330 K CB -0.318 31.880 32.500 -0.502 0.000 0.718 330 K HN 0.550 nan 8.250 nan 0.000 0.442 331 N N 0.108 118.725 118.700 -0.138 0.000 2.320 331 N HA 0.112 4.852 4.740 0.001 0.000 0.237 331 N C -0.431 175.060 175.510 -0.033 0.000 1.129 331 N CA -0.223 52.804 53.050 -0.038 0.000 0.854 331 N CB 0.164 38.677 38.487 0.043 0.000 1.083 331 N HN -0.049 nan 8.380 nan 0.000 0.504 332 A N 0.421 123.207 122.820 -0.058 0.000 2.555 332 A HA 0.104 4.424 4.320 0.001 0.000 0.233 332 A C 1.409 178.973 177.584 -0.032 0.000 1.060 332 A CA -0.268 51.737 52.037 -0.053 0.000 0.759 332 A CB 0.061 19.015 19.000 -0.075 0.000 0.995 332 A HN 0.412 nan 8.150 nan 0.000 0.506 333 L N 1.678 122.884 121.223 -0.028 0.000 2.012 333 L HA -0.236 4.105 4.340 0.001 0.000 0.210 333 L C 3.052 179.966 176.870 0.073 0.000 1.073 333 L CA 2.294 57.160 54.840 0.043 0.000 0.748 333 L CB -0.966 41.113 42.059 0.033 0.000 0.891 333 L HN 1.075 nan 8.230 nan 0.000 0.431 334 T N -2.292 112.179 114.554 -0.138 0.000 2.665 334 T HA -0.269 4.082 4.350 0.001 0.000 0.268 334 T C 1.798 176.542 174.700 0.074 0.000 1.035 334 T CA 1.446 63.410 62.100 -0.226 0.000 1.151 334 T CB -0.376 68.225 68.868 -0.445 0.000 0.862 334 T HN 0.279 nan 8.240 nan 0.000 0.438 335 K N 1.077 121.491 120.400 0.023 0.000 2.063 335 K HA -0.136 4.185 4.320 0.001 0.000 0.208 335 K C 2.859 179.494 176.600 0.059 0.000 1.048 335 K CA 1.762 58.073 56.287 0.041 0.000 0.928 335 K CB -0.268 32.229 32.500 -0.005 0.000 0.713 335 K HN 0.533 nan 8.250 nan 0.000 0.442 336 Q N -0.309 119.514 119.800 0.038 0.000 2.050 336 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 336 Q C 1.976 177.969 176.000 -0.012 0.000 0.980 336 Q CA 1.732 57.523 55.803 -0.022 0.000 0.840 336 Q CB -0.176 28.503 28.738 -0.100 0.000 0.898 336 Q HN 0.394 nan 8.270 nan 0.000 0.424 337 Y N 0.862 121.217 120.300 0.091 0.000 2.242 337 Y HA -0.212 4.338 4.550 0.001 0.000 0.291 337 Y C 2.422 178.406 175.900 0.141 0.000 1.137 337 Y CA 1.234 59.421 58.100 0.145 0.000 1.181 337 Y CB 0.013 38.559 38.460 0.142 0.000 0.989 337 Y HN 0.153 nan 8.280 nan 0.000 0.527 338 Q N -0.440 119.512 119.800 0.252 0.000 2.135 338 Q HA -0.223 4.118 4.340 0.001 0.000 0.204 338 Q C 2.518 178.616 176.000 0.163 0.000 0.981 338 Q CA 1.408 57.308 55.803 0.162 0.000 0.856 338 Q CB -0.325 28.494 28.738 0.135 0.000 0.902 338 Q HN 0.543 nan 8.270 nan 0.000 0.425 339 A N 0.366 123.263 122.820 0.128 0.000 1.930 339 A HA -0.153 4.168 4.320 0.001 0.000 0.217 339 A C 1.972 179.626 177.584 0.115 0.000 1.175 339 A CA 0.913 53.005 52.037 0.092 0.000 0.627 339 A CB -0.445 18.584 19.000 0.047 0.000 0.815 339 A HN 0.316 nan 8.150 nan 0.000 0.443 340 L N -1.681 119.638 121.223 0.161 0.000 2.005 340 L HA -0.006 4.335 4.340 0.001 0.000 0.207 340 L C 2.091 179.095 176.870 0.223 0.000 1.072 340 L CA 1.806 56.749 54.840 0.171 0.000 0.744 340 L CB -0.683 41.496 42.059 0.201 0.000 0.895 340 L HN 0.351 nan 8.230 nan 0.000 0.433 341 F N -0.224 119.765 119.950 0.064 0.000 2.408 341 F HA -0.164 4.364 4.527 0.001 0.000 0.300 341 F C 2.353 178.163 175.800 0.016 0.000 1.090 341 F CA 1.077 59.101 58.000 0.039 0.000 1.427 341 F CB -0.910 38.112 39.000 0.036 0.000 1.070 341 F HN 0.287 nan 8.300 nan 0.000 0.549 342 N N 0.378 119.193 118.700 0.191 0.000 2.270 342 N HA -0.092 4.649 4.740 0.001 0.000 0.181 342 N C 1.792 177.333 175.510 0.053 0.000 1.016 342 N CA 0.831 53.942 53.050 0.102 0.000 0.870 342 N CB -0.222 38.315 38.487 0.084 0.000 0.979 342 N HN 0.250 nan 8.380 nan 0.000 0.431 343 L N 0.313 121.560 121.223 0.041 0.000 2.191 343 L HA -0.064 4.276 4.340 0.001 0.000 0.212 343 L C 1.409 178.272 176.870 -0.012 0.000 1.103 343 L CA 0.904 55.750 54.840 0.010 0.000 0.769 343 L CB -0.241 41.820 42.059 0.002 0.000 0.908 343 L HN 0.151 nan 8.230 nan 0.000 0.438 344 E N 0.032 120.216 120.200 -0.027 0.000 2.489 344 E HA 0.036 4.386 4.350 0.001 0.000 0.193 344 E C 1.513 178.095 176.600 -0.030 0.000 1.057 344 E CA 0.735 57.101 56.400 -0.057 0.000 0.866 344 E CB 0.310 29.932 29.700 -0.130 0.000 0.916 344 E HN 0.477 nan 8.360 nan 0.000 0.500 345 G N 0.936 109.735 108.800 -0.002 0.000 2.143 345 G HA2 -0.269 3.691 3.960 0.001 0.000 0.248 345 G HA3 -0.269 3.691 3.960 0.001 0.000 0.248 345 G C 0.331 175.239 174.900 0.014 0.000 0.991 345 G CA 0.468 45.572 45.100 0.006 0.000 0.689 345 G HN 0.172 nan 8.290 nan 0.000 0.522 346 V N 0.260 120.193 119.914 0.033 0.000 2.612 346 V HA 0.615 4.736 4.120 0.001 0.000 0.301 346 V C -0.130 176.022 176.094 0.097 0.000 1.046 346 V CA -0.756 61.578 62.300 0.057 0.000 0.946 346 V CB 1.966 33.833 31.823 0.073 0.000 1.003 346 V HN 0.258 nan 8.190 nan 0.000 0.459 347 D N 2.924 123.358 120.400 0.057 0.000 2.329 347 D HA 0.370 5.010 4.640 0.001 0.000 0.232 347 D C -0.809 175.485 176.300 -0.010 0.000 1.088 347 D CA -0.319 53.700 54.000 0.031 0.000 0.835 347 D CB 1.479 42.280 40.800 0.003 0.000 1.078 347 D HN 0.333 nan 8.370 nan 0.000 0.495 348 L N 3.608 124.800 121.223 -0.052 0.000 2.276 348 L HA 0.425 4.765 4.340 0.001 0.000 0.286 348 L C -0.450 176.259 176.870 -0.267 0.000 1.061 348 L CA 0.037 54.713 54.840 -0.273 0.000 0.807 348 L CB 0.951 42.697 42.059 -0.522 0.000 1.177 348 L HN 0.317 nan 8.230 nan 0.000 0.429 349 E N 4.876 124.860 120.200 -0.360 0.000 2.224 349 E HA 0.334 4.685 4.350 0.001 0.000 0.265 349 E C -1.568 174.802 176.600 -0.383 0.000 0.878 349 E CA -0.419 55.835 56.400 -0.244 0.000 0.759 349 E CB 1.591 31.216 29.700 -0.126 0.000 1.164 349 E HN 0.400 nan 8.360 nan 0.000 0.414 350 F N 2.099 121.995 119.950 -0.090 0.000 2.404 350 F HA 0.361 4.888 4.527 0.001 0.000 0.354 350 F C 0.914 176.678 175.800 -0.060 0.000 1.122 350 F CA -0.796 57.152 58.000 -0.086 0.000 1.080 350 F CB 0.964 39.911 39.000 -0.089 0.000 1.131 350 F HN 0.121 nan 8.300 nan 0.000 0.471 351 R N 2.183 122.735 120.500 0.086 0.000 2.594 351 R HA 0.043 4.384 4.340 0.001 0.000 0.272 351 R C 0.568 176.904 176.300 0.061 0.000 1.074 351 R CA -0.454 55.675 56.100 0.049 0.000 1.105 351 R CB 0.618 30.927 30.300 0.015 0.000 1.008 351 R HN 0.622 nan 8.270 nan 0.000 0.472 352 D N 2.316 122.737 120.400 0.035 0.000 2.133 352 D HA -0.226 4.414 4.640 0.001 0.000 0.195 352 D C 1.633 177.943 176.300 0.015 0.000 0.997 352 D CA 1.837 55.849 54.000 0.020 0.000 0.840 352 D CB 0.048 40.853 40.800 0.009 0.000 0.947 352 D HN 0.688 nan 8.370 nan 0.000 0.452 353 E N 0.787 120.996 120.200 0.015 0.000 2.204 353 E HA -0.110 4.241 4.350 0.001 0.000 0.195 353 E C 1.972 178.582 176.600 0.016 0.000 0.990 353 E CA 1.205 57.611 56.400 0.010 0.000 0.821 353 E CB -0.136 29.568 29.700 0.007 0.000 0.750 353 E HN 0.206 nan 8.360 nan 0.000 0.477 354 A N 1.956 124.796 122.820 0.033 0.000 1.872 354 A HA -0.016 4.305 4.320 0.001 0.000 0.214 354 A C 2.315 179.919 177.584 0.032 0.000 1.187 354 A CA 0.890 52.956 52.037 0.048 0.000 0.614 354 A CB -0.624 18.435 19.000 0.099 0.000 0.826 354 A HN 0.229 nan 8.150 nan 0.000 0.442 355 L N -0.197 121.038 121.223 0.020 0.000 2.042 355 L HA -0.241 4.100 4.340 0.001 0.000 0.210 355 L C 2.094 178.945 176.870 -0.032 0.000 1.076 355 L CA 1.678 56.495 54.840 -0.038 0.000 0.749 355 L CB -0.903 41.123 42.059 -0.056 0.000 0.893 355 L HN 0.302 nan 8.230 nan 0.000 0.432 356 D N 0.407 120.798 120.400 -0.015 0.000 2.117 356 D HA -0.162 4.479 4.640 0.001 0.000 0.197 356 D C 2.259 178.552 176.300 -0.011 0.000 0.987 356 D CA 1.507 55.499 54.000 -0.013 0.000 0.829 356 D CB -0.169 40.627 40.800 -0.007 0.000 0.961 356 D HN 0.316 nan 8.370 nan 0.000 0.460 357 A N 0.430 123.247 122.820 -0.005 0.000 1.972 357 A HA -0.131 4.190 4.320 0.001 0.000 0.219 357 A C 2.295 179.874 177.584 -0.008 0.000 1.169 357 A CA 0.907 52.942 52.037 -0.003 0.000 0.635 357 A CB -0.679 18.323 19.000 0.003 0.000 0.810 357 A HN 0.219 nan 8.150 nan 0.000 0.446 358 I N -0.392 120.168 120.570 -0.016 0.000 2.202 358 I HA -0.233 3.938 4.170 0.001 0.000 0.242 358 I C 2.993 179.095 176.117 -0.024 0.000 1.091 358 I CA 0.945 62.230 61.300 -0.025 0.000 1.368 358 I CB -0.504 37.466 38.000 -0.050 0.000 1.058 358 I HN 0.337 nan 8.210 nan 0.000 0.410 359 A N 1.248 124.052 122.820 -0.027 0.000 1.865 359 A HA -0.231 4.090 4.320 0.001 0.000 0.217 359 A C 2.347 179.923 177.584 -0.013 0.000 1.191 359 A CA 1.693 53.716 52.037 -0.022 0.000 0.623 359 A CB -0.499 18.487 19.000 -0.023 0.000 0.826 359 A HN 0.231 nan 8.150 nan 0.000 0.444 360 K N -0.170 120.224 120.400 -0.010 0.000 2.034 360 K HA -0.238 4.082 4.320 0.001 0.000 0.214 360 K C 2.064 178.661 176.600 -0.004 0.000 1.051 360 K CA 2.022 58.306 56.287 -0.006 0.000 0.931 360 K CB -0.512 31.985 32.500 -0.004 0.000 0.715 360 K HN 0.633 nan 8.250 nan 0.000 0.446 361 K N 0.614 121.011 120.400 -0.005 0.000 2.147 361 K HA -0.101 4.220 4.320 0.001 0.000 0.205 361 K C 2.040 178.639 176.600 -0.002 0.000 1.049 361 K CA 1.234 57.519 56.287 -0.003 0.000 0.936 361 K CB -0.075 32.423 32.500 -0.003 0.000 0.722 361 K HN 0.154 nan 8.250 nan 0.000 0.446 362 A N 0.858 123.675 122.820 -0.005 0.000 1.969 362 A HA -0.098 4.222 4.320 0.001 0.000 0.218 362 A C 2.033 179.617 177.584 0.001 0.000 1.169 362 A CA 1.337 53.372 52.037 -0.003 0.000 0.635 362 A CB -0.344 18.651 19.000 -0.007 0.000 0.810 362 A HN 0.322 nan 8.150 nan 0.000 0.445 363 M N -0.727 118.872 119.600 -0.000 0.000 2.254 363 M HA -0.031 4.450 4.480 0.001 0.000 0.265 363 M C 2.444 178.747 176.300 0.004 0.000 1.066 363 M CA 1.130 56.431 55.300 0.002 0.000 1.123 363 M CB -0.434 32.166 32.600 0.001 0.000 1.388 363 M HN 0.457 nan 8.290 nan 0.000 0.425 364 A N 1.627 124.449 122.820 0.003 0.000 1.969 364 A HA -0.161 4.159 4.320 0.001 0.000 0.218 364 A C 2.189 179.777 177.584 0.006 0.000 1.169 364 A CA 1.491 53.531 52.037 0.005 0.000 0.635 364 A CB -0.612 18.390 19.000 0.004 0.000 0.810 364 A HN 0.626 nan 8.150 nan 0.000 0.445 365 R N -1.171 119.333 120.500 0.007 0.000 2.276 365 R HA 0.174 4.514 4.340 0.001 0.000 0.196 365 R C 0.852 177.158 176.300 0.011 0.000 0.961 365 R CA 0.753 56.858 56.100 0.009 0.000 1.024 365 R CB -0.384 29.921 30.300 0.009 0.000 0.940 365 R HN 0.251 nan 8.270 nan 0.000 0.480 366 K N 0.961 121.367 120.400 0.010 0.000 3.020 366 K HA -0.193 4.127 4.320 0.001 0.000 0.266 366 K C 0.590 177.199 176.600 0.015 0.000 1.067 366 K CA 1.198 57.493 56.287 0.012 0.000 0.780 366 K CB -1.208 31.300 32.500 0.014 0.000 1.220 366 K HN 0.643 nan 8.250 nan 0.000 0.483 367 T N -3.575 110.987 114.554 0.014 0.000 3.055 367 T HA 0.273 4.623 4.350 0.001 0.000 0.265 367 T C 1.355 176.065 174.700 0.016 0.000 1.111 367 T CA 0.909 63.018 62.100 0.016 0.000 1.118 367 T CB 0.139 69.016 68.868 0.015 0.000 0.909 367 T HN 0.836 nan 8.240 nan 0.000 0.501 368 G N 1.164 109.971 108.800 0.012 0.000 2.512 368 G HA2 -0.014 3.946 3.960 0.001 0.000 0.240 368 G HA3 -0.014 3.946 3.960 0.001 0.000 0.240 368 G C 0.991 175.895 174.900 0.007 0.000 1.246 368 G CA 0.139 45.245 45.100 0.011 0.000 0.919 368 G HN 1.080 nan 8.290 nan 0.000 0.577 369 A N -0.345 122.479 122.820 0.006 0.000 2.119 369 A HA 0.146 4.467 4.320 0.001 0.000 0.217 369 A C 2.365 179.953 177.584 0.007 0.000 1.153 369 A CA 1.988 54.027 52.037 0.002 0.000 0.692 369 A CB -0.332 18.668 19.000 0.001 0.000 0.799 369 A HN 0.645 nan 8.150 nan 0.000 0.458 370 R N -0.710 119.797 120.500 0.012 0.000 2.073 370 R HA -0.121 4.219 4.340 0.001 0.000 0.234 370 R C 2.060 178.371 176.300 0.018 0.000 1.134 370 R CA 1.273 57.383 56.100 0.017 0.000 0.952 370 R CB -0.522 29.790 30.300 0.021 0.000 0.850 370 R HN 0.486 nan 8.270 nan 0.000 0.433 371 G N 0.244 109.053 108.800 0.015 0.000 2.956 371 G HA2 -0.028 3.932 3.960 0.001 0.000 0.207 371 G HA3 -0.028 3.932 3.960 0.001 0.000 0.207 371 G C 1.221 176.127 174.900 0.011 0.000 1.162 371 G CA -0.140 44.969 45.100 0.015 0.000 0.796 371 G HN 0.098 nan 8.290 nan 0.000 0.527 372 L N -0.532 120.696 121.223 0.008 0.000 2.023 372 L HA 0.009 4.349 4.340 0.001 0.000 0.205 372 L C 2.921 179.797 176.870 0.011 0.000 1.073 372 L CA 1.040 55.878 54.840 -0.003 0.000 0.745 372 L CB -0.341 41.710 42.059 -0.013 0.000 0.900 372 L HN 0.211 nan 8.230 nan 0.000 0.435 373 R N 0.305 120.828 120.500 0.038 0.000 2.091 373 R HA -0.197 4.143 4.340 0.001 0.000 0.238 373 R C 2.567 178.916 176.300 0.082 0.000 1.136 373 R CA 1.975 58.126 56.100 0.086 0.000 0.959 373 R CB -0.194 30.164 30.300 0.097 0.000 0.856 373 R HN 0.462 nan 8.270 nan 0.000 0.437 374 S N -0.005 115.728 115.700 0.055 0.000 2.399 374 S HA -0.109 4.362 4.470 0.001 0.000 0.231 374 S C 2.006 176.625 174.600 0.031 0.000 1.022 374 S CA 1.108 59.337 58.200 0.049 0.000 0.983 374 S CB -0.365 62.857 63.200 0.037 0.000 0.803 374 S HN 0.381 nan 8.310 nan 0.000 0.480 375 I N 1.103 121.682 120.570 0.015 0.000 2.286 375 I HA -0.078 4.093 4.170 0.001 0.000 0.245 375 I C 2.412 178.517 176.117 -0.020 0.000 1.104 375 I CA 0.854 62.153 61.300 -0.001 0.000 1.397 375 I CB -0.371 37.623 38.000 -0.009 0.000 1.072 375 I HN 0.220 nan 8.210 nan 0.000 0.417 376 V N 0.671 120.559 119.914 -0.042 0.000 2.358 376 V HA -0.266 3.854 4.120 0.001 0.000 0.246 376 V C 2.443 178.438 176.094 -0.165 0.000 1.047 376 V CA 1.926 64.150 62.300 -0.126 0.000 1.035 376 V CB -0.636 31.065 31.823 -0.203 0.000 0.658 376 V HN 0.453 nan 8.190 nan 0.000 0.452 377 E N 0.320 120.495 120.200 -0.040 0.000 2.110 377 E HA -0.225 4.126 4.350 0.001 0.000 0.193 377 E C 2.220 178.847 176.600 0.044 0.000 0.988 377 E CA 1.333 57.771 56.400 0.064 0.000 0.804 377 E CB -0.200 29.616 29.700 0.194 0.000 0.745 377 E HN 0.573 nan 8.360 nan 0.000 0.458 378 A N 0.940 123.776 122.820 0.027 0.000 1.930 378 A HA -0.049 4.272 4.320 0.001 0.000 0.217 378 A C 2.329 179.921 177.584 0.014 0.000 1.175 378 A CA 1.551 53.602 52.037 0.024 0.000 0.627 378 A CB -0.570 18.441 19.000 0.018 0.000 0.815 378 A HN 0.389 nan 8.150 nan 0.000 0.443 379 A N -0.834 121.982 122.820 -0.007 0.000 2.015 379 A HA 0.155 4.475 4.320 0.001 0.000 0.219 379 A C 1.889 179.471 177.584 -0.003 0.000 1.163 379 A CA 1.256 53.288 52.037 -0.009 0.000 0.646 379 A CB -0.319 18.671 19.000 -0.015 0.000 0.806 379 A HN 0.453 nan 8.150 nan 0.000 0.448 380 L N -0.499 120.720 121.223 -0.007 0.000 2.664 380 L HA 0.154 4.495 4.340 0.001 0.000 0.233 380 L C 2.069 179.028 176.870 0.149 0.000 1.113 380 L CA -0.240 54.634 54.840 0.058 0.000 0.896 380 L CB 0.039 42.088 42.059 -0.016 0.000 1.163 380 L HN 0.345 nan 8.230 nan 0.000 0.497 381 L N 0.662 121.951 121.223 0.109 0.000 1.956 381 L HA -0.280 4.061 4.340 0.001 0.000 0.216 381 L C 1.965 178.918 176.870 0.138 0.000 1.073 381 L CA 2.269 57.182 54.840 0.123 0.000 0.762 381 L CB -0.469 41.634 42.059 0.074 0.000 0.889 381 L HN 0.308 nan 8.230 nan 0.000 0.433 382 D N -0.493 119.971 120.400 0.107 0.000 2.133 382 D HA -0.185 4.455 4.640 0.001 0.000 0.192 382 D C 2.080 178.482 176.300 0.170 0.000 1.001 382 D CA 2.076 56.154 54.000 0.131 0.000 0.844 382 D CB -0.178 40.674 40.800 0.087 0.000 0.944 382 D HN 0.396 nan 8.370 nan 0.000 0.447 383 T N 0.368 115.008 114.554 0.144 0.000 2.746 383 T HA -0.128 4.223 4.350 0.001 0.000 0.267 383 T C 2.082 176.833 174.700 0.085 0.000 1.039 383 T CA 1.029 63.211 62.100 0.138 0.000 1.142 383 T CB -0.175 68.821 68.868 0.213 0.000 0.866 383 T HN 0.191 nan 8.240 nan 0.000 0.444 384 M N -0.270 119.407 119.600 0.128 0.000 2.296 384 M HA -0.033 4.448 4.480 0.001 0.000 0.265 384 M C 2.130 178.445 176.300 0.024 0.000 1.064 384 M CA 1.299 56.600 55.300 0.002 0.000 1.109 384 M CB -0.325 32.359 32.600 0.140 0.000 1.396 384 M HN 0.300 nan 8.290 nan 0.000 0.430 385 Y N 1.912 122.205 120.300 -0.011 0.000 2.184 385 Y HA -0.212 4.338 4.550 0.000 0.000 0.290 385 Y C 1.587 177.472 175.900 -0.025 0.000 1.129 385 Y CA 2.073 60.167 58.100 -0.010 0.000 1.144 385 Y CB -0.185 38.281 38.460 0.009 0.000 0.995 385 Y HN 0.378 nan 8.280 nan 0.000 0.513 386 D N -0.490 119.803 120.400 -0.179 0.000 2.363 386 D HA -0.010 4.630 4.640 0.001 0.000 0.214 386 D C 1.745 177.945 176.300 -0.166 0.000 1.093 386 D CA 0.281 54.123 54.000 -0.263 0.000 0.837 386 D CB -0.554 40.193 40.800 -0.089 0.000 0.948 386 D HN 0.392 nan 8.370 nan 0.000 0.507 387 L N 1.199 122.325 121.223 -0.161 0.000 1.994 387 L HA 0.069 4.409 4.340 0.001 0.000 0.208 387 L C -0.931 175.839 176.870 -0.167 0.000 1.071 387 L CA 1.914 56.647 54.840 -0.179 0.000 0.745 387 L CB -1.515 40.356 42.059 -0.312 0.000 0.892 387 L HN -0.097 nan 8.230 nan 0.000 0.431 388 P HA -0.031 nan 4.420 nan 0.000 0.231 388 P C 0.921 178.153 177.300 -0.114 0.000 1.158 388 P CA 1.154 64.169 63.100 -0.141 0.000 0.763 388 P CB 0.014 31.631 31.700 -0.139 0.000 0.805 389 S N -1.301 114.325 115.700 -0.123 0.000 2.568 389 S HA 0.290 4.761 4.470 0.001 0.000 0.232 389 S C 0.608 175.178 174.600 -0.050 0.000 0.975 389 S CA -0.237 57.908 58.200 -0.091 0.000 0.949 389 S CB -0.351 62.778 63.200 -0.118 0.000 0.829 389 S HN 0.148 nan 8.310 nan 0.000 0.479 390 M N -0.011 119.565 119.600 -0.040 0.000 2.631 390 M HA 0.637 5.118 4.480 0.001 0.000 0.288 390 M C -1.774 174.535 176.300 0.014 0.000 1.260 390 M CA -0.801 54.507 55.300 0.013 0.000 0.842 390 M CB 1.580 34.205 32.600 0.042 0.000 1.743 390 M HN -0.297 nan 8.290 nan 0.000 0.461 391 E N 2.128 122.375 120.200 0.079 0.000 2.173 391 E HA 0.427 4.778 4.350 0.001 0.000 0.249 391 E C -1.542 175.094 176.600 0.061 0.000 0.923 391 E CA -0.316 56.123 56.400 0.066 0.000 0.754 391 E CB 0.906 30.657 29.700 0.085 0.000 1.177 391 E HN 0.527 nan 8.360 nan 0.000 0.430 392 D N 1.013 121.365 120.400 -0.081 0.000 2.269 392 D HA 0.332 4.973 4.640 0.001 0.000 0.244 392 D C 1.253 177.485 176.300 -0.113 0.000 0.992 392 D CA -0.554 53.306 54.000 -0.234 0.000 0.894 392 D CB 2.112 42.709 40.800 -0.339 0.000 1.248 392 D HN 0.245 nan 8.370 nan 0.000 0.468 393 V N 0.759 120.606 119.914 -0.111 0.000 2.379 393 V HA 0.041 4.161 4.120 0.001 0.000 0.243 393 V C 0.730 176.796 176.094 -0.047 0.000 1.035 393 V CA 1.936 64.207 62.300 -0.048 0.000 1.035 393 V CB -0.461 31.348 31.823 -0.023 0.000 0.673 393 V HN 0.663 nan 8.190 nan 0.000 0.457 394 E N -1.160 118.994 120.200 -0.076 0.000 2.423 394 E HA 0.706 5.057 4.350 0.001 0.000 0.280 394 E C -0.922 175.631 176.600 -0.078 0.000 1.030 394 E CA -0.303 56.066 56.400 -0.053 0.000 0.812 394 E CB 1.405 31.077 29.700 -0.046 0.000 1.313 394 E HN 0.414 nan 8.360 nan 0.000 0.456 395 K N 0.693 121.054 120.400 -0.065 0.000 2.443 395 K HA 0.630 4.950 4.320 0.001 0.000 0.252 395 K C -1.376 175.116 176.600 -0.179 0.000 0.933 395 K CA -0.603 55.629 56.287 -0.092 0.000 0.792 395 K CB 2.048 34.550 32.500 0.002 0.000 1.185 395 K HN 0.363 nan 8.250 nan 0.000 0.425 396 V N 2.534 122.349 119.914 -0.164 0.000 2.409 396 V HA 0.429 4.550 4.120 0.001 0.000 0.291 396 V C -0.420 175.554 176.094 -0.199 0.000 1.020 396 V CA -0.989 61.197 62.300 -0.189 0.000 0.848 396 V CB 1.636 33.391 31.823 -0.113 0.000 0.990 396 V HN 0.637 nan 8.190 nan 0.000 0.430 397 V N 6.986 126.724 119.914 -0.293 0.000 2.364 397 V HA 0.470 4.590 4.120 0.001 0.000 0.272 397 V C 0.202 176.242 176.094 -0.091 0.000 1.036 397 V CA -0.291 61.876 62.300 -0.221 0.000 0.880 397 V CB 1.101 32.712 31.823 -0.353 0.000 0.991 397 V HN 0.774 nan 8.190 nan 0.000 0.460 398 I N 1.445 121.985 120.570 -0.049 0.000 2.947 398 I HA 0.573 4.743 4.170 0.001 0.000 0.314 398 I C 1.237 177.355 176.117 0.001 0.000 1.028 398 I CA -0.814 60.476 61.300 -0.017 0.000 1.077 398 I CB 1.610 39.599 38.000 -0.018 0.000 1.274 398 I HN 0.566 nan 8.210 nan 0.000 0.485 399 D N 2.187 122.591 120.400 0.007 0.000 2.218 399 D HA -0.206 4.435 4.640 0.001 0.000 0.204 399 D C 1.707 178.010 176.300 0.004 0.000 0.976 399 D CA 1.851 55.856 54.000 0.009 0.000 0.853 399 D CB -0.541 40.263 40.800 0.007 0.000 0.939 399 D HN 0.820 nan 8.370 nan 0.000 0.481 400 E N 0.863 121.063 120.200 0.000 0.000 2.204 400 E HA -0.140 4.210 4.350 0.001 0.000 0.194 400 E C 2.010 178.609 176.600 -0.001 0.000 0.989 400 E CA 1.374 57.774 56.400 -0.000 0.000 0.824 400 E CB -0.929 28.771 29.700 -0.001 0.000 0.756 400 E HN 0.364 nan 8.360 nan 0.000 0.477 401 S N -1.005 114.693 115.700 -0.004 0.000 2.414 401 S HA -0.032 4.439 4.470 0.001 0.000 0.227 401 S C 2.110 176.709 174.600 -0.001 0.000 1.022 401 S CA 1.183 59.380 58.200 -0.006 0.000 0.958 401 S CB -0.119 63.070 63.200 -0.019 0.000 0.797 401 S HN 0.376 nan 8.310 nan 0.000 0.493 402 V N 1.346 121.262 119.914 0.004 0.000 2.284 402 V HA 0.099 4.220 4.120 0.001 0.000 0.236 402 V C 2.213 178.309 176.094 0.004 0.000 1.044 402 V CA 1.576 63.880 62.300 0.007 0.000 1.019 402 V CB -0.591 31.241 31.823 0.016 0.000 0.657 402 V HN 0.515 nan 8.190 nan 0.000 0.465 403 I N 0.764 121.336 120.570 0.004 0.000 2.252 403 I HA -0.215 3.956 4.170 0.001 0.000 0.245 403 I C 2.347 178.465 176.117 0.003 0.000 1.102 403 I CA 2.257 63.559 61.300 0.002 0.000 1.385 403 I CB -0.452 37.550 38.000 0.002 0.000 1.064 403 I HN 0.509 nan 8.210 nan 0.000 0.414 404 D N -0.817 119.585 120.400 0.003 0.000 2.137 404 D HA 0.076 4.716 4.640 0.001 0.000 0.202 404 D C 1.967 178.270 176.300 0.004 0.000 0.970 404 D CA 0.972 54.974 54.000 0.003 0.000 0.837 404 D CB -0.786 40.015 40.800 0.003 0.000 0.981 404 D HN 0.634 nan 8.370 nan 0.000 0.475 405 G N 0.139 108.941 108.800 0.004 0.000 2.196 405 G HA2 -0.381 3.579 3.960 0.001 0.000 0.268 405 G HA3 -0.381 3.579 3.960 0.001 0.000 0.268 405 G C 1.303 176.206 174.900 0.006 0.000 0.975 405 G CA 1.809 46.912 45.100 0.005 0.000 0.648 405 G HN 0.906 nan 8.290 nan 0.000 0.538 406 Q N 1.025 120.828 119.800 0.005 0.000 2.083 406 Q HA 0.225 4.566 4.340 0.001 0.000 0.198 406 Q C 1.585 177.590 176.000 0.007 0.000 0.969 406 Q CA 1.666 57.472 55.803 0.006 0.000 0.838 406 Q CB -0.444 28.297 28.738 0.005 0.000 0.900 406 Q HN 1.161 nan 8.270 nan 0.000 0.436 407 S N -0.564 115.140 115.700 0.006 0.000 2.578 407 S HA 0.677 5.148 4.470 0.001 0.000 0.283 407 S C -0.093 174.510 174.600 0.006 0.000 1.195 407 S CA -0.390 57.814 58.200 0.006 0.000 1.050 407 S CB 1.272 64.474 63.200 0.003 0.000 1.012 407 S HN 0.537 nan 8.310 nan 0.000 0.511 408 E N 1.479 121.685 120.200 0.010 0.000 2.318 408 E HA 0.592 4.943 4.350 0.001 0.000 0.265 408 E C -2.826 173.774 176.600 -0.001 0.000 1.069 408 E CA -2.433 53.974 56.400 0.012 0.000 0.893 408 E CB -1.091 28.624 29.700 0.024 0.000 1.076 408 E HN 0.711 nan 8.360 nan 0.000 0.414 409 P HA 0.115 nan 4.420 nan 0.000 0.268 409 P C -0.413 176.868 177.300 -0.032 0.000 1.208 409 P CA -0.532 62.545 63.100 -0.038 0.000 0.777 409 P CB 0.380 32.049 31.700 -0.052 0.000 0.875 410 L N 3.095 124.289 121.223 -0.048 0.000 2.367 410 L HA 0.190 4.531 4.340 0.001 0.000 0.275 410 L C -0.865 175.968 176.870 -0.062 0.000 1.129 410 L CA 0.151 54.967 54.840 -0.039 0.000 0.839 410 L CB -0.243 41.793 42.059 -0.038 0.000 1.133 410 L HN 0.113 nan 8.230 nan 0.000 0.453 411 L N 6.781 127.967 121.223 -0.062 0.000 2.287 411 L HA 0.465 4.806 4.340 0.001 0.000 0.287 411 L C -0.467 176.284 176.870 -0.199 0.000 1.022 411 L CA -0.097 54.645 54.840 -0.164 0.000 0.814 411 L CB 1.284 43.227 42.059 -0.195 0.000 1.217 411 L HN 0.453 nan 8.230 nan 0.000 0.420 412 I N 3.961 124.385 120.570 -0.244 0.000 2.354 412 I HA 0.381 4.551 4.170 0.001 0.000 0.292 412 I C -0.492 175.470 176.117 -0.258 0.000 0.989 412 I CA -0.299 60.912 61.300 -0.149 0.000 1.188 412 I CB 1.113 39.072 38.000 -0.070 0.000 1.342 412 I HN 0.319 nan 8.210 nan 0.000 0.457 413 Y N 3.636 123.936 120.300 -0.001 0.000 2.453 413 Y HA 0.779 5.330 4.550 0.001 0.000 0.326 413 Y C 0.855 176.754 175.900 -0.001 0.000 1.186 413 Y CA -0.423 57.676 58.100 -0.001 0.000 1.200 413 Y CB 1.694 40.152 38.460 -0.003 0.000 1.247 413 Y HN 0.606 nan 8.280 nan 0.000 0.482 414 G N 0.000 108.895 108.800 0.158 0.000 5.446 414 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 414 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 414 G CA 0.000 45.152 45.100 0.086 0.000 0.502 414 G HN 0.000 nan 8.290 nan 0.000 0.925