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 2iko_1_A DATA FIRST_RESID -2 DATA SEQUENCE LGNTTSSVIL TNYMDTQYYG EIGIGTPPQT FKVVFDTGSS NVWVPSSKcS DATA SEQUENCE RLYTAcVYHK LFDASDSSSY KHNGTELTLR YSTGTVSGFL SQDIITVGGI DATA SEQUENCE TVTQMFGEVT EMPALPFMLA EFDGVVGMGF IEQAIGRVTP IFDNIISQGV DATA SEQUENCE LKEDVFSFYY NRDSENSQSL GGQIVLGGSD PQHYEGNFHY INLIKTGVWQ DATA SEQUENCE IQMKGVSVGS STLLcEDGcL ALVDTGASYI SGSTSSIEKL MEALGAKKRL DATA SEQUENCE FDYVVKcNEG PTLPDISFHL GGKEYTLTSA DYVFQESYSS KKLcTLAIHA DATA SEQUENCE MDIPPPTGPT WALGATFIRK FYTEFDRRNN RIGFALAR 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 -2 L HA 0.000 nan 4.340 nan 0.000 0.249 -2 L C 0.000 176.874 176.870 0.007 0.000 1.165 -2 L CA 0.000 54.845 54.840 0.008 0.000 0.813 -2 L CB 0.000 42.069 42.059 0.016 0.000 0.961 -1 G N 0.713 109.516 108.800 0.006 0.000 2.940 -1 G HA2 0.354 4.316 3.960 0.003 0.000 0.164 -1 G HA3 0.354 4.316 3.960 0.003 0.000 0.164 -1 G C 0.030 174.939 174.900 0.014 0.000 1.326 -1 G CA 0.053 45.157 45.100 0.007 0.000 1.020 -1 G HN 0.601 nan 8.290 nan 0.000 0.586 0 N N -1.221 117.488 118.700 0.014 0.000 2.194 0 N HA 0.180 4.922 4.740 0.003 0.000 0.231 0 N C 0.030 175.554 175.510 0.023 0.000 1.247 0 N CA 0.011 53.072 53.050 0.019 0.000 0.884 0 N CB 0.839 39.335 38.487 0.016 0.000 1.146 0 N HN 0.569 nan 8.380 nan 0.000 0.516 1 T N -1.136 113.432 114.554 0.022 0.000 2.875 1 T HA 0.553 4.905 4.350 0.003 0.000 0.284 1 T C 0.152 174.875 174.700 0.039 0.000 0.995 1 T CA -0.437 61.678 62.100 0.025 0.000 1.060 1 T CB 1.518 70.396 68.868 0.017 0.000 0.967 1 T HN 0.088 nan 8.240 nan 0.000 0.476 2 T N 0.338 114.918 114.554 0.043 0.000 2.887 2 T HA 0.723 5.075 4.350 0.003 0.000 0.288 2 T C -0.616 174.110 174.700 0.044 0.000 1.021 2 T CA -0.838 61.297 62.100 0.058 0.000 1.000 2 T CB 1.592 70.501 68.868 0.070 0.000 1.034 2 T HN 0.644 nan 8.240 nan 0.000 0.467 3 S N 1.624 117.350 115.700 0.044 0.000 2.521 3 S HA 0.748 5.220 4.470 0.003 0.000 0.295 3 S C -0.350 174.252 174.600 0.003 0.000 1.098 3 S CA -0.978 57.234 58.200 0.021 0.000 0.999 3 S CB 1.657 64.864 63.200 0.013 0.000 1.034 3 S HN 1.094 nan 8.310 nan 0.000 0.483 4 S N 1.102 116.799 115.700 -0.005 0.000 2.537 4 S HA 0.821 5.293 4.470 0.003 0.000 0.301 4 S C -0.698 173.865 174.600 -0.063 0.000 1.092 4 S CA -0.744 57.438 58.200 -0.030 0.000 1.048 4 S CB 1.202 64.411 63.200 0.016 0.000 1.053 4 S HN 0.436 nan 8.310 nan 0.000 0.501 5 V N 2.976 122.810 119.914 -0.133 0.000 2.444 5 V HA 0.398 4.520 4.120 0.003 0.000 0.294 5 V C -0.138 175.909 176.094 -0.079 0.000 1.022 5 V CA -0.776 61.447 62.300 -0.127 0.000 0.850 5 V CB 1.248 32.900 31.823 -0.284 0.000 0.992 5 V HN 0.911 nan 8.190 nan 0.000 0.426 6 I N 5.616 126.184 120.570 -0.004 0.000 2.556 6 I HA 0.220 4.392 4.170 0.003 0.000 0.284 6 I C -0.215 175.922 176.117 0.034 0.000 1.114 6 I CA 0.227 61.544 61.300 0.028 0.000 1.418 6 I CB 0.612 38.637 38.000 0.043 0.000 1.394 6 I HN 0.383 nan 8.210 nan 0.000 0.552 7 L N 5.663 126.910 121.223 0.040 0.000 2.334 7 L HA 0.486 4.827 4.340 0.003 0.000 0.273 7 L C -0.000 176.831 176.870 -0.066 0.000 1.013 7 L CA -0.668 54.188 54.840 0.026 0.000 0.816 7 L CB 1.776 43.908 42.059 0.121 0.000 1.278 7 L HN 0.488 nan 8.230 nan 0.000 0.431 8 T N 1.110 115.488 114.554 -0.292 0.000 2.837 8 T HA 0.201 4.553 4.350 0.003 0.000 0.285 8 T C -0.165 174.249 174.700 -0.477 0.000 0.984 8 T CA -0.409 61.438 62.100 -0.422 0.000 1.049 8 T CB 0.933 69.391 68.868 -0.683 0.000 0.947 8 T HN 0.394 nan 8.240 nan 0.000 0.472 9 N N 2.290 120.786 118.700 -0.339 0.000 2.501 9 N HA 0.120 4.862 4.740 0.003 0.000 0.245 9 N C -1.564 173.771 175.510 -0.292 0.000 0.974 9 N CA -0.626 52.101 53.050 -0.538 0.000 0.941 9 N CB 0.264 38.499 38.487 -0.420 0.000 1.122 9 N HN 0.627 nan 8.380 nan 0.000 0.507 10 Y N 6.348 126.430 120.300 -0.363 0.000 2.454 10 Y HA 0.202 4.753 4.550 0.003 0.000 0.345 10 Y C 1.105 176.916 175.900 -0.148 0.000 0.970 10 Y CA -0.541 57.481 58.100 -0.129 0.000 1.204 10 Y CB 0.120 38.629 38.460 0.081 0.000 1.122 10 Y HN 0.640 nan 8.280 nan 0.000 0.514 11 M N 2.699 122.030 119.600 -0.449 0.000 2.333 11 M HA -0.350 4.131 4.480 0.003 0.000 0.199 11 M C -0.280 175.929 176.300 -0.151 0.000 0.376 11 M CA 1.658 56.731 55.300 -0.378 0.000 0.440 11 M CB -1.994 30.234 32.600 -0.620 0.000 1.506 11 M HN 0.688 nan 8.290 nan 0.000 0.889 12 D N -1.167 119.134 120.400 -0.166 0.000 3.077 12 D HA -0.174 4.468 4.640 0.003 0.000 0.217 12 D C 1.065 177.404 176.300 0.065 0.000 1.162 12 D CA 2.184 56.176 54.000 -0.013 0.000 0.943 12 D CB -1.137 39.807 40.800 0.241 0.000 1.122 12 D HN 0.994 nan 8.370 nan 0.000 0.413 13 T N -4.656 109.851 114.554 -0.078 0.000 2.954 13 T HA 0.228 4.579 4.350 0.003 0.000 0.252 13 T C 0.589 175.288 174.700 -0.001 0.000 0.983 13 T CA -0.183 61.900 62.100 -0.028 0.000 0.941 13 T CB 0.628 69.480 68.868 -0.028 0.000 1.141 13 T HN 0.106 nan 8.240 nan 0.000 0.500 14 Q N 0.372 120.171 119.800 -0.000 0.000 2.292 14 Q HA 0.519 4.861 4.340 0.003 0.000 0.270 14 Q C -2.052 173.913 176.000 -0.059 0.000 1.024 14 Q CA -0.714 55.180 55.803 0.153 0.000 0.768 14 Q CB 2.242 31.267 28.738 0.478 0.000 1.250 14 Q HN 0.421 nan 8.270 nan 0.000 0.447 15 Y N 2.307 122.567 120.300 -0.067 0.000 2.328 15 Y HA 0.463 5.015 4.550 0.003 0.000 0.336 15 Y C -0.766 175.145 175.900 0.019 0.000 0.960 15 Y CA -0.849 57.130 58.100 -0.202 0.000 1.134 15 Y CB 1.123 39.193 38.460 -0.651 0.000 1.166 15 Y HN 0.520 nan 8.280 nan 0.000 0.464 16 Y N 0.194 120.583 120.300 0.148 0.000 2.562 16 Y HA 0.987 5.538 4.550 0.003 0.000 0.345 16 Y C -0.399 175.617 175.900 0.193 0.000 1.045 16 Y CA -1.656 56.525 58.100 0.135 0.000 1.028 16 Y CB 1.439 39.939 38.460 0.067 0.000 1.297 16 Y HN 0.651 nan 8.280 nan 0.000 0.463 17 G N 0.270 109.339 108.800 0.448 0.000 3.042 17 G HA2 0.507 4.469 3.960 0.003 0.000 0.278 17 G HA3 0.507 4.469 3.960 0.003 0.000 0.278 17 G C -1.931 173.179 174.900 0.350 0.000 1.371 17 G CA -1.128 44.209 45.100 0.395 0.000 1.009 17 G HN 0.813 nan 8.290 nan 0.000 0.523 18 E N -0.640 119.719 120.200 0.266 0.000 2.191 18 E HA 0.553 4.905 4.350 0.003 0.000 0.278 18 E C -0.415 176.295 176.600 0.183 0.000 0.972 18 E CA -0.643 55.871 56.400 0.189 0.000 0.804 18 E CB 1.345 31.126 29.700 0.134 0.000 1.110 18 E HN 0.509 nan 8.360 nan 0.000 0.394 19 I N -0.078 120.575 120.570 0.139 0.000 2.892 19 I HA 0.785 4.957 4.170 0.003 0.000 0.306 19 I C -0.152 176.039 176.117 0.122 0.000 1.078 19 I CA -1.112 60.255 61.300 0.110 0.000 1.032 19 I CB 2.243 40.266 38.000 0.038 0.000 1.229 19 I HN 0.501 nan 8.210 nan 0.000 0.435 20 G N 4.521 113.376 108.800 0.092 0.000 2.461 20 G HA2 0.751 4.713 3.960 0.003 0.000 0.323 20 G HA3 0.751 4.713 3.960 0.003 0.000 0.323 20 G C -1.024 173.929 174.900 0.088 0.000 1.229 20 G CA -0.742 44.425 45.100 0.112 0.000 0.941 20 G HN 0.614 nan 8.290 nan 0.000 0.477 21 I N 1.541 122.209 120.570 0.164 0.000 2.466 21 I HA 0.695 4.867 4.170 0.003 0.000 0.289 21 I C 0.597 176.891 176.117 0.294 0.000 1.026 21 I CA -0.382 60.965 61.300 0.078 0.000 1.078 21 I CB 1.812 39.666 38.000 -0.242 0.000 1.249 21 I HN 1.024 nan 8.210 nan 0.000 0.429 22 G N 4.045 112.997 108.800 0.252 0.000 2.631 22 G HA2 -0.102 3.860 3.960 0.003 0.000 0.504 22 G HA3 -0.102 3.860 3.960 0.003 0.000 0.504 22 G C -0.702 174.313 174.900 0.191 0.000 1.306 22 G CA -0.891 44.399 45.100 0.316 0.000 0.897 22 G HN 0.581 nan 8.290 nan 0.000 0.520 23 T N 3.456 118.110 114.554 0.167 0.000 2.906 23 T HA 0.654 5.006 4.350 0.003 0.000 0.302 23 T C -2.255 172.495 174.700 0.084 0.000 1.002 23 T CA -0.455 61.711 62.100 0.110 0.000 0.988 23 T CB 2.413 71.343 68.868 0.103 0.000 0.972 23 T HN 0.659 nan 8.240 nan 0.000 0.447 24 P HA 0.302 nan 4.420 nan 0.000 0.272 24 P C -2.850 174.494 177.300 0.074 0.000 1.240 24 P CA -1.708 61.425 63.100 0.055 0.000 0.791 24 P CB -0.491 31.228 31.700 0.031 0.000 0.978 25 P HA 0.142 nan 4.420 nan 0.000 0.268 25 P C -0.566 176.780 177.300 0.076 0.000 1.204 25 P CA 0.432 63.586 63.100 0.090 0.000 0.768 25 P CB 0.198 31.937 31.700 0.065 0.000 0.842 26 Q N 1.123 121.010 119.800 0.144 0.000 2.314 26 Q HA 0.370 4.712 4.340 0.003 0.000 0.259 26 Q C 0.202 176.197 176.000 -0.007 0.000 0.951 26 Q CA -0.588 55.254 55.803 0.066 0.000 0.909 26 Q CB 1.034 29.912 28.738 0.234 0.000 1.236 26 Q HN 0.453 nan 8.270 nan 0.000 0.444 27 T N -0.561 113.849 114.554 -0.239 0.000 2.909 27 T HA 0.670 5.022 4.350 0.003 0.000 0.286 27 T C -0.472 173.871 174.700 -0.594 0.000 1.002 27 T CA -0.382 61.596 62.100 -0.204 0.000 1.074 27 T CB 0.484 69.290 68.868 -0.104 0.000 0.984 27 T HN 0.309 nan 8.240 nan 0.000 0.495 28 F N 0.181 120.117 119.950 -0.023 0.000 2.578 28 F HA 0.481 5.010 4.527 0.002 0.000 0.311 28 F C 0.254 176.026 175.800 -0.048 0.000 1.094 28 F CA -1.284 56.684 58.000 -0.053 0.000 0.923 28 F CB 2.407 41.339 39.000 -0.113 0.000 1.230 28 F HN 0.444 nan 8.300 nan 0.000 0.450 29 K N 2.758 123.216 120.400 0.097 0.000 2.276 29 K HA 0.605 4.927 4.320 0.003 0.000 0.285 29 K C -0.955 175.638 176.600 -0.012 0.000 1.062 29 K CA -0.562 55.758 56.287 0.054 0.000 0.918 29 K CB 1.231 33.619 32.500 -0.187 0.000 1.055 29 K HN 0.455 nan 8.250 nan 0.000 0.477 30 V N -0.138 119.746 119.914 -0.050 0.000 2.789 30 V HA 0.452 4.574 4.120 0.003 0.000 0.311 30 V C -0.205 175.663 176.094 -0.378 0.000 1.073 30 V CA -1.201 60.907 62.300 -0.320 0.000 0.921 30 V CB 1.692 33.188 31.823 -0.544 0.000 1.009 30 V HN 0.349 nan 8.190 nan 0.000 0.426 31 V N 4.066 123.657 119.914 -0.539 0.000 2.614 31 V HA 0.359 4.481 4.120 0.003 0.000 0.291 31 V C -0.205 175.627 176.094 -0.437 0.000 1.049 31 V CA 0.175 62.222 62.300 -0.421 0.000 1.038 31 V CB 0.740 32.165 31.823 -0.663 0.000 0.980 31 V HN 0.730 nan 8.190 nan 0.000 0.481 32 F N 3.225 123.185 119.950 0.016 0.000 2.371 32 F HA 0.402 4.931 4.527 0.004 0.000 0.363 32 F C 0.275 176.120 175.800 0.075 0.000 1.122 32 F CA -0.407 57.630 58.000 0.061 0.000 1.129 32 F CB 0.983 40.056 39.000 0.123 0.000 1.173 32 F HN 0.442 nan 8.300 nan 0.000 0.489 33 D N 2.017 122.450 120.400 0.054 0.000 2.440 33 D HA 0.127 4.769 4.640 0.003 0.000 0.252 33 D C 0.895 177.156 176.300 -0.064 0.000 1.180 33 D CA -0.427 53.552 54.000 -0.034 0.000 0.894 33 D CB 1.171 41.955 40.800 -0.027 0.000 1.111 33 D HN 0.536 nan 8.370 nan 0.000 0.544 34 T N -0.107 114.316 114.554 -0.218 0.000 3.072 34 T HA 0.061 4.413 4.350 0.003 0.000 0.266 34 T C 1.674 176.440 174.700 0.110 0.000 1.127 34 T CA 0.533 62.517 62.100 -0.195 0.000 1.107 34 T CB 0.053 68.471 68.868 -0.750 0.000 0.910 34 T HN 0.318 nan 8.240 nan 0.000 0.513 35 G N 1.042 109.894 108.800 0.087 0.000 3.088 35 G HA2 0.388 4.350 3.960 0.003 0.000 0.212 35 G HA3 0.388 4.350 3.960 0.003 0.000 0.212 35 G C 0.339 175.347 174.900 0.180 0.000 1.173 35 G CA 0.138 45.331 45.100 0.155 0.000 0.779 35 G HN 0.802 nan 8.290 nan 0.000 0.540 36 S N -2.302 113.506 115.700 0.180 0.000 2.638 36 S HA 0.622 5.094 4.470 0.003 0.000 0.274 36 S C 0.005 174.694 174.600 0.150 0.000 1.157 36 S CA -0.297 58.012 58.200 0.180 0.000 0.826 36 S CB 1.852 65.235 63.200 0.304 0.000 1.139 36 S HN -0.088 nan 8.310 nan 0.000 0.474 37 S N 0.317 116.092 115.700 0.125 0.000 2.666 37 S HA 0.364 4.836 4.470 0.003 0.000 0.239 37 S C -0.305 174.351 174.600 0.093 0.000 1.031 37 S CA -0.358 57.906 58.200 0.106 0.000 1.015 37 S CB -0.265 62.997 63.200 0.104 0.000 0.981 37 S HN 0.710 nan 8.310 nan 0.000 0.547 38 N N 0.837 119.606 118.700 0.116 0.000 2.430 38 N HA 0.539 5.280 4.740 0.003 0.000 0.298 38 N C -0.999 174.592 175.510 0.136 0.000 1.130 38 N CA -0.442 52.683 53.050 0.124 0.000 0.894 38 N CB 1.414 39.984 38.487 0.139 0.000 1.209 38 N HN -0.123 nan 8.380 nan 0.000 0.503 39 V N 2.469 122.445 119.914 0.103 0.000 2.439 39 V HA 0.561 4.682 4.120 0.003 0.000 0.282 39 V C -0.529 175.667 176.094 0.171 0.000 1.039 39 V CA -0.487 61.835 62.300 0.037 0.000 0.913 39 V CB 0.285 32.104 31.823 -0.007 0.000 0.983 39 V HN 0.655 nan 8.190 nan 0.000 0.460 40 W N 4.982 126.242 121.300 -0.067 0.000 3.167 40 W HA 0.847 5.510 4.660 0.004 0.000 0.324 40 W C -1.647 174.751 176.519 -0.202 0.000 1.230 40 W CA -1.154 56.139 57.345 -0.087 0.000 1.184 40 W CB 1.271 30.678 29.460 -0.088 0.000 1.414 40 W HN 0.553 nan 8.180 nan 0.000 0.551 41 V N -1.790 118.145 119.914 0.034 0.000 3.078 41 V HA 0.694 4.816 4.120 0.003 0.000 0.311 41 V C -2.859 173.328 176.094 0.154 0.000 1.138 41 V CA -3.060 59.116 62.300 -0.207 0.000 1.007 41 V CB 1.669 32.948 31.823 -0.906 0.000 1.045 41 V HN 0.325 nan 8.190 nan 0.000 0.432 42 P HA 0.250 nan 4.420 nan 0.000 0.269 42 P C -0.471 176.931 177.300 0.171 0.000 1.209 42 P CA 0.398 63.595 63.100 0.162 0.000 0.776 42 P CB 0.677 32.482 31.700 0.174 0.000 0.876 43 S N 0.478 116.247 115.700 0.115 0.000 2.549 43 S HA 0.261 4.732 4.470 0.003 0.000 0.297 43 S C 1.411 176.105 174.600 0.158 0.000 1.115 43 S CA -0.168 58.127 58.200 0.158 0.000 1.059 43 S CB 0.380 63.620 63.200 0.067 0.000 1.046 43 S HN 0.448 nan 8.310 nan 0.000 0.506 44 S N 3.688 119.483 115.700 0.158 0.000 2.440 44 S HA -0.085 4.387 4.470 0.003 0.000 0.238 44 S C 1.184 175.850 174.600 0.110 0.000 1.010 44 S CA 0.970 59.232 58.200 0.103 0.000 0.972 44 S CB -0.419 62.805 63.200 0.041 0.000 0.774 44 S HN 0.751 nan 8.310 nan 0.000 0.501 45 K N 0.358 120.851 120.400 0.156 0.000 2.525 45 K HA 0.205 4.527 4.320 0.003 0.000 0.192 45 K C 0.553 177.243 176.600 0.151 0.000 1.029 45 K CA -0.015 56.373 56.287 0.169 0.000 1.029 45 K CB -0.294 32.371 32.500 0.276 0.000 0.814 45 K HN 0.488 nan 8.250 nan 0.000 0.503 46 c N 1.903 120.579 118.600 0.126 0.000 2.627 46 c HA 0.183 4.755 4.570 0.003 0.000 0.404 46 c C 0.883 175.076 174.090 0.171 0.000 1.340 46 c CA -0.699 55.697 56.329 0.112 0.000 1.758 46 c CB -0.741 41.801 42.510 0.053 0.000 2.501 46 c HN 0.435 nan 8.230 nan 0.000 0.588 47 S N 5.168 121.015 115.700 0.244 0.000 2.546 47 S HA 0.098 4.570 4.470 0.003 0.000 0.290 47 S C 1.366 176.101 174.600 0.225 0.000 1.290 47 S CA -0.096 58.234 58.200 0.217 0.000 1.069 47 S CB 0.403 63.727 63.200 0.206 0.000 0.846 47 S HN 0.853 nan 8.310 nan 0.000 0.495 48 R N 3.993 124.572 120.500 0.131 0.000 2.339 48 R HA 0.097 4.438 4.340 0.003 0.000 0.199 48 R C 1.652 178.000 176.300 0.081 0.000 1.018 48 R CA 0.421 56.590 56.100 0.114 0.000 1.036 48 R CB -0.904 29.441 30.300 0.074 0.000 0.899 48 R HN 0.697 nan 8.270 nan 0.000 0.473 49 L N -0.181 121.056 121.223 0.023 0.000 2.265 49 L HA -0.113 4.229 4.340 0.003 0.000 0.215 49 L C 0.216 176.996 176.870 -0.150 0.000 1.117 49 L CA 0.770 55.562 54.840 -0.079 0.000 0.782 49 L CB -0.332 41.631 42.059 -0.161 0.000 0.914 49 L HN 0.047 nan 8.230 nan 0.000 0.441 50 Y N 0.195 120.527 120.300 0.053 0.000 2.624 50 Y HA -0.008 4.544 4.550 0.003 0.000 0.354 50 Y C 1.844 177.800 175.900 0.093 0.000 1.051 50 Y CA -0.098 58.040 58.100 0.063 0.000 1.377 50 Y CB 0.159 38.649 38.460 0.050 0.000 1.168 50 Y HN -0.056 nan 8.280 nan 0.000 0.525 51 T N 1.338 116.013 114.554 0.202 0.000 2.833 51 T HA -0.254 4.098 4.350 0.003 0.000 0.269 51 T C 2.164 177.034 174.700 0.283 0.000 1.054 51 T CA 1.405 63.632 62.100 0.212 0.000 1.135 51 T CB -0.075 68.868 68.868 0.125 0.000 0.869 51 T HN 0.780 nan 8.240 nan 0.000 0.466 52 A N 0.508 123.487 122.820 0.266 0.000 1.978 52 A HA -0.139 4.183 4.320 0.003 0.000 0.220 52 A C 2.573 180.398 177.584 0.401 0.000 1.170 52 A CA 1.393 53.633 52.037 0.338 0.000 0.636 52 A CB -1.214 17.953 19.000 0.279 0.000 0.810 52 A HN 0.650 nan 8.150 nan 0.000 0.448 53 c N -1.471 117.300 118.600 0.285 0.000 2.468 53 c HA 0.053 4.624 4.570 0.003 0.000 0.277 53 c C 2.596 176.808 174.090 0.204 0.000 1.400 53 c CA 0.664 57.131 56.329 0.229 0.000 1.770 53 c CB -1.018 41.600 42.510 0.179 0.000 1.905 53 c HN 0.472 nan 8.230 nan 0.000 0.519 54 V N -0.917 119.127 119.914 0.216 0.000 2.548 54 V HA -0.169 3.953 4.120 0.003 0.000 0.249 54 V C 1.623 177.718 176.094 0.001 0.000 1.055 54 V CA 1.792 64.157 62.300 0.108 0.000 1.065 54 V CB -0.675 31.224 31.823 0.127 0.000 0.681 54 V HN 0.554 nan 8.190 nan 0.000 0.462 55 Y N -1.469 118.831 120.300 0.001 0.000 2.457 55 Y HA 0.297 4.848 4.550 0.003 0.000 0.263 55 Y C 0.904 176.588 175.900 -0.360 0.000 1.164 55 Y CA -0.392 57.612 58.100 -0.161 0.000 1.274 55 Y CB -0.012 38.324 38.460 -0.207 0.000 1.097 55 Y HN 0.385 nan 8.280 nan 0.000 0.523 56 H N -1.563 117.562 119.070 0.092 0.000 2.771 56 H HA 0.390 4.947 4.556 0.003 0.000 0.367 56 H C -0.477 174.872 175.328 0.036 0.000 1.172 56 H CA -1.478 54.596 56.048 0.044 0.000 1.186 56 H CB 1.052 30.849 29.762 0.058 0.000 1.790 56 H HN -0.312 nan 8.280 nan 0.000 0.556 57 K N 1.395 121.888 120.400 0.154 0.000 2.401 57 K HA 0.203 4.525 4.320 0.003 0.000 0.278 57 K C -1.286 175.489 176.600 0.291 0.000 1.018 57 K CA 0.103 56.428 56.287 0.063 0.000 0.981 57 K CB 0.046 32.424 32.500 -0.203 0.000 0.933 57 K HN 0.431 nan 8.250 nan 0.000 0.477 58 L N 5.347 126.717 121.223 0.244 0.000 2.341 58 L HA 0.434 4.776 4.340 0.003 0.000 0.278 58 L C -0.245 176.884 176.870 0.432 0.000 1.005 58 L CA -1.180 53.861 54.840 0.337 0.000 0.818 58 L CB 1.144 43.312 42.059 0.181 0.000 1.259 58 L HN 0.587 nan 8.230 nan 0.000 0.418 59 F N 3.079 123.272 119.950 0.404 0.000 2.504 59 F HA 0.140 4.669 4.527 0.003 0.000 0.369 59 F C 0.299 176.211 175.800 0.187 0.000 1.082 59 F CA 0.069 58.291 58.000 0.369 0.000 1.216 59 F CB 0.578 39.693 39.000 0.190 0.000 1.108 59 F HN 0.424 nan 8.300 nan 0.000 0.554 60 D N 5.562 125.591 120.400 -0.618 0.000 2.464 60 D HA 0.301 4.943 4.640 0.003 0.000 0.243 60 D C 0.736 176.526 176.300 -0.849 0.000 1.104 60 D CA 0.029 53.723 54.000 -0.510 0.000 0.883 60 D CB 1.609 42.260 40.800 -0.250 0.000 1.050 60 D HN 0.725 nan 8.370 nan 0.000 0.524 61 A N 2.508 124.862 122.820 -0.777 0.000 1.986 61 A HA -0.168 4.154 4.320 0.003 0.000 0.220 61 A C 2.037 179.346 177.584 -0.458 0.000 1.171 61 A CA 1.446 53.056 52.037 -0.713 0.000 0.640 61 A CB -0.139 18.231 19.000 -1.050 0.000 0.811 61 A HN 0.503 nan 8.150 nan 0.000 0.451 62 S N -0.085 115.431 115.700 -0.307 0.000 2.547 62 S HA -0.058 4.414 4.470 0.003 0.000 0.235 62 S C 0.624 175.153 174.600 -0.119 0.000 0.980 62 S CA 1.014 59.118 58.200 -0.159 0.000 0.941 62 S CB -0.176 62.959 63.200 -0.108 0.000 0.763 62 S HN 0.592 nan 8.310 nan 0.000 0.532 63 D N 0.586 120.887 120.400 -0.165 0.000 2.395 63 D HA 0.165 4.807 4.640 0.003 0.000 0.213 63 D C 0.054 176.319 176.300 -0.059 0.000 1.110 63 D CA 0.201 54.139 54.000 -0.104 0.000 0.835 63 D CB 0.533 41.263 40.800 -0.117 0.000 0.965 63 D HN 0.168 nan 8.370 nan 0.000 0.505 64 S N 0.159 115.834 115.700 -0.042 0.000 2.498 64 S HA 0.230 4.701 4.470 0.003 0.000 0.317 64 S C 1.241 175.933 174.600 0.154 0.000 1.090 64 S CA -0.557 57.697 58.200 0.089 0.000 1.089 64 S CB 1.117 64.444 63.200 0.213 0.000 0.997 64 S HN 0.049 nan 8.310 nan 0.000 0.470 65 S N 3.180 118.959 115.700 0.132 0.000 2.481 65 S HA -0.059 4.413 4.470 0.003 0.000 0.231 65 S C 1.391 176.089 174.600 0.163 0.000 0.996 65 S CA 0.868 59.147 58.200 0.132 0.000 0.942 65 S CB -0.331 62.923 63.200 0.089 0.000 0.768 65 S HN 0.795 nan 8.310 nan 0.000 0.520 66 S N -0.480 115.338 115.700 0.196 0.000 2.540 66 S HA 0.234 4.706 4.470 0.003 0.000 0.218 66 S C 0.212 174.959 174.600 0.245 0.000 0.977 66 S CA -0.833 57.477 58.200 0.183 0.000 0.918 66 S CB -0.847 62.447 63.200 0.156 0.000 0.806 66 S HN 0.613 nan 8.310 nan 0.000 0.496 67 Y N 3.507 123.924 120.300 0.195 0.000 2.610 67 Y HA 0.307 4.859 4.550 0.003 0.000 0.332 67 Y C -0.202 175.803 175.900 0.174 0.000 1.201 67 Y CA 0.110 58.355 58.100 0.242 0.000 1.465 67 Y CB 0.446 39.084 38.460 0.296 0.000 1.283 67 Y HN -0.061 nan 8.280 nan 0.000 0.563 68 K N 6.523 126.622 120.400 -0.503 0.000 2.463 68 K HA 0.110 4.432 4.320 0.003 0.000 0.255 68 K C -0.888 175.233 176.600 -0.799 0.000 0.942 68 K CA -0.731 55.236 56.287 -0.532 0.000 0.814 68 K CB 1.157 33.541 32.500 -0.195 0.000 1.122 68 K HN 0.848 nan 8.250 nan 0.000 0.425 69 H N 3.229 121.815 119.070 -0.806 0.000 2.790 69 H HA 0.064 4.621 4.556 0.003 0.000 0.358 69 H C -0.411 174.809 175.328 -0.180 0.000 1.103 69 H CA 1.151 56.952 56.048 -0.411 0.000 1.426 69 H CB 1.007 30.702 29.762 -0.111 0.000 1.424 69 H HN 0.719 nan 8.280 nan 0.000 0.599 70 N N 1.970 120.240 118.700 -0.716 0.000 3.233 70 N HA 0.027 4.769 4.740 0.003 0.000 0.244 70 N C 1.027 176.109 175.510 -0.713 0.000 1.007 70 N CA 0.856 53.562 53.050 -0.573 0.000 1.103 70 N CB 0.467 38.797 38.487 -0.261 0.000 1.573 70 N HN 0.847 nan 8.380 nan 0.000 0.694 71 G N 0.666 109.228 108.800 -0.398 0.000 2.194 71 G HA2 -0.208 3.754 3.960 0.003 0.000 0.236 71 G HA3 -0.208 3.754 3.960 0.003 0.000 0.236 71 G C -0.079 174.794 174.900 -0.045 0.000 0.987 71 G CA 0.583 45.548 45.100 -0.225 0.000 0.635 71 G HN 0.454 nan 8.290 nan 0.000 0.520 72 T N 2.175 116.702 114.554 -0.044 0.000 2.871 72 T HA 0.355 4.707 4.350 0.003 0.000 0.296 72 T C 0.549 175.269 174.700 0.032 0.000 0.998 72 T CA 0.407 62.498 62.100 -0.014 0.000 1.162 72 T CB 0.936 69.783 68.868 -0.034 0.000 0.947 72 T HN 0.446 nan 8.240 nan 0.000 0.536 73 E N 2.058 122.275 120.200 0.029 0.000 2.392 73 E HA 0.404 4.755 4.350 0.003 0.000 0.264 73 E C 0.014 176.612 176.600 -0.003 0.000 1.024 73 E CA -0.247 56.175 56.400 0.037 0.000 0.903 73 E CB 0.449 30.162 29.700 0.022 0.000 0.963 73 E HN 0.524 nan 8.360 nan 0.000 0.432 74 L N -0.847 120.361 121.223 -0.025 0.000 2.465 74 L HA 0.678 5.020 4.340 0.003 0.000 0.257 74 L C -1.017 175.794 176.870 -0.098 0.000 0.988 74 L CA -0.796 54.007 54.840 -0.061 0.000 0.827 74 L CB 2.527 44.544 42.059 -0.070 0.000 1.397 74 L HN 0.265 nan 8.230 nan 0.000 0.410 75 T N 3.361 117.853 114.554 -0.104 0.000 2.848 75 T HA 0.712 5.064 4.350 0.003 0.000 0.285 75 T C -1.117 173.490 174.700 -0.155 0.000 0.995 75 T CA -0.379 61.642 62.100 -0.132 0.000 0.970 75 T CB 1.730 70.542 68.868 -0.093 0.000 0.976 75 T HN 0.378 nan 8.240 nan 0.000 0.441 76 L N 3.427 124.521 121.223 -0.214 0.000 2.343 76 L HA 0.518 4.859 4.340 0.003 0.000 0.278 76 L C 0.026 176.693 176.870 -0.338 0.000 0.996 76 L CA -0.466 54.199 54.840 -0.292 0.000 0.831 76 L CB 1.335 43.219 42.059 -0.292 0.000 1.232 76 L HN 0.495 nan 8.230 nan 0.000 0.413 77 R N 3.748 124.028 120.500 -0.366 0.000 2.265 77 R HA 0.557 4.899 4.340 0.003 0.000 0.328 77 R C -1.195 174.901 176.300 -0.340 0.000 0.969 77 R CA -0.503 55.460 56.100 -0.228 0.000 0.832 77 R CB 1.283 31.517 30.300 -0.109 0.000 1.139 77 R HN 0.369 nan 8.270 nan 0.000 0.457 78 Y N -0.397 119.952 120.300 0.081 0.000 2.568 78 Y HA 0.108 4.660 4.550 0.003 0.000 0.327 78 Y C 1.805 177.749 175.900 0.073 0.000 1.163 78 Y CA -0.605 57.552 58.100 0.097 0.000 1.219 78 Y CB 1.455 40.004 38.460 0.148 0.000 1.308 78 Y HN 0.606 nan 8.280 nan 0.000 0.503 79 S N -1.502 114.340 115.700 0.238 0.000 2.419 79 S HA -0.167 4.304 4.470 0.003 0.000 0.233 79 S C 1.246 175.923 174.600 0.127 0.000 1.016 79 S CA 1.615 59.904 58.200 0.148 0.000 0.974 79 S CB -0.862 62.418 63.200 0.133 0.000 0.786 79 S HN 0.855 nan 8.310 nan 0.000 0.492 80 T N -2.942 111.690 114.554 0.131 0.000 3.044 80 T HA 0.619 4.970 4.350 0.003 0.000 0.260 80 T C 0.606 175.312 174.700 0.011 0.000 1.019 80 T CA 0.129 62.258 62.100 0.048 0.000 0.921 80 T CB 0.552 69.415 68.868 -0.007 0.000 1.053 80 T HN 0.840 nan 8.240 nan 0.000 0.533 81 G N -0.082 108.787 108.800 0.115 0.000 2.316 81 G HA2 0.469 4.431 3.960 0.003 0.000 0.296 81 G HA3 0.469 4.431 3.960 0.003 0.000 0.296 81 G C -1.595 173.492 174.900 0.312 0.000 1.399 81 G CA -0.652 44.529 45.100 0.135 0.000 0.833 81 G HN 0.214 nan 8.290 nan 0.000 0.565 82 T N -0.267 114.463 114.554 0.293 0.000 2.900 82 T HA 0.762 5.114 4.350 0.003 0.000 0.295 82 T C -0.131 174.624 174.700 0.090 0.000 1.044 82 T CA -0.204 62.006 62.100 0.184 0.000 0.995 82 T CB 1.660 70.566 68.868 0.063 0.000 1.072 82 T HN 1.685 nan 8.240 nan 0.000 0.473 83 V N -0.667 119.159 119.914 -0.146 0.000 2.914 83 V HA 0.995 5.117 4.120 0.003 0.000 0.314 83 V C -0.427 175.438 176.094 -0.382 0.000 1.084 83 V CA -0.750 61.275 62.300 -0.459 0.000 0.963 83 V CB 1.993 33.172 31.823 -1.073 0.000 1.025 83 V HN 0.846 nan 8.190 nan 0.000 0.432 84 S N 0.758 116.234 115.700 -0.374 0.000 2.549 84 S HA 1.004 5.476 4.470 0.003 0.000 0.280 84 S C -0.084 174.364 174.600 -0.252 0.000 1.109 84 S CA 0.420 58.467 58.200 -0.256 0.000 0.905 84 S CB 1.588 64.695 63.200 -0.155 0.000 1.081 84 S HN 2.081 nan 8.310 nan 0.000 0.477 85 G N 1.841 110.538 108.800 -0.171 0.000 2.485 85 G HA2 0.518 4.480 3.960 0.003 0.000 0.182 85 G HA3 0.518 4.480 3.960 0.003 0.000 0.182 85 G C -1.772 173.122 174.900 -0.009 0.000 1.172 85 G CA -0.062 44.963 45.100 -0.125 0.000 0.996 85 G HN 1.228 nan 8.290 nan 0.000 0.496 86 F N -0.886 119.008 119.950 -0.093 0.000 2.626 86 F HA 0.848 5.377 4.527 0.003 0.000 0.311 86 F C -0.843 174.868 175.800 -0.148 0.000 1.088 86 F CA -1.522 56.418 58.000 -0.100 0.000 0.949 86 F CB 1.244 40.203 39.000 -0.069 0.000 1.322 86 F HN 0.439 nan 8.300 nan 0.000 0.461 87 L N 2.325 123.562 121.223 0.023 0.000 2.371 87 L HA 0.589 4.931 4.340 0.003 0.000 0.272 87 L C -0.086 176.693 176.870 -0.152 0.000 1.124 87 L CA -0.082 54.666 54.840 -0.154 0.000 0.816 87 L CB 1.446 43.434 42.059 -0.117 0.000 1.129 87 L HN 0.828 nan 8.230 nan 0.000 0.448 88 S N 1.414 116.837 115.700 -0.462 0.000 2.618 88 S HA 0.462 4.933 4.470 0.003 0.000 0.277 88 S C -1.267 173.024 174.600 -0.514 0.000 1.138 88 S CA -0.677 57.273 58.200 -0.418 0.000 0.844 88 S CB 2.416 65.398 63.200 -0.364 0.000 1.127 88 S HN 0.581 nan 8.310 nan 0.000 0.474 89 Q N 0.990 120.650 119.800 -0.233 0.000 2.375 89 Q HA 0.622 4.964 4.340 0.003 0.000 0.271 89 Q C -1.964 174.151 176.000 0.191 0.000 1.074 89 Q CA -0.469 55.318 55.803 -0.027 0.000 0.808 89 Q CB 1.684 30.389 28.738 -0.055 0.000 1.327 89 Q HN 0.675 nan 8.270 nan 0.000 0.441 90 D N 2.040 122.635 120.400 0.324 0.000 2.713 90 D HA 0.365 5.007 4.640 0.003 0.000 0.306 90 D C -1.152 175.245 176.300 0.161 0.000 1.299 90 D CA -0.498 53.678 54.000 0.294 0.000 0.823 90 D CB 1.457 42.514 40.800 0.427 0.000 1.353 90 D HN 0.629 nan 8.370 nan 0.000 0.447 91 I N 1.727 122.375 120.570 0.130 0.000 2.416 91 I HA 0.291 4.462 4.170 0.003 0.000 0.288 91 I C 0.058 176.189 176.117 0.025 0.000 1.051 91 I CA -0.146 61.197 61.300 0.072 0.000 1.375 91 I CB 0.690 38.737 38.000 0.080 0.000 1.407 91 I HN 0.151 nan 8.210 nan 0.000 0.516 92 I N 5.500 126.065 120.570 -0.008 0.000 2.433 92 I HA 0.270 4.442 4.170 0.003 0.000 0.292 92 I C 0.026 176.140 176.117 -0.004 0.000 1.001 92 I CA -0.552 60.720 61.300 -0.047 0.000 1.119 92 I CB 2.132 40.065 38.000 -0.112 0.000 1.289 92 I HN 0.534 nan 8.210 nan 0.000 0.438 93 T N 3.332 117.894 114.554 0.013 0.000 2.771 93 T HA 0.684 5.036 4.350 0.003 0.000 0.281 93 T C -0.530 174.197 174.700 0.045 0.000 0.982 93 T CA -0.668 61.450 62.100 0.030 0.000 0.978 93 T CB 1.331 70.222 68.868 0.038 0.000 0.930 93 T HN 0.234 nan 8.240 nan 0.000 0.447 94 V N 2.524 122.466 119.914 0.048 0.000 2.447 94 V HA 0.686 4.808 4.120 0.003 0.000 0.292 94 V C 1.146 177.260 176.094 0.033 0.000 1.021 94 V CA -0.444 61.899 62.300 0.071 0.000 0.850 94 V CB 0.767 32.646 31.823 0.093 0.000 1.005 94 V HN 1.373 nan 8.190 nan 0.000 0.426 95 G N 3.290 112.107 108.800 0.028 0.000 2.341 95 G HA2 0.049 4.011 3.960 0.003 0.000 0.292 95 G HA3 0.049 4.011 3.960 0.003 0.000 0.292 95 G C 1.279 176.188 174.900 0.014 0.000 1.021 95 G CA 0.991 46.096 45.100 0.008 0.000 0.905 95 G HN 2.405 nan 8.290 nan 0.000 0.508 96 G N -1.527 107.286 108.800 0.022 0.000 2.205 96 G HA2 -0.311 3.651 3.960 0.003 0.000 0.261 96 G HA3 -0.311 3.651 3.960 0.003 0.000 0.261 96 G C 0.563 175.473 174.900 0.016 0.000 0.980 96 G CA 0.462 45.573 45.100 0.020 0.000 0.632 96 G HN 1.293 nan 8.290 nan 0.000 0.533 97 I N 2.052 122.630 120.570 0.014 0.000 2.496 97 I HA 0.314 4.485 4.170 0.003 0.000 0.285 97 I C 0.443 176.567 176.117 0.012 0.000 1.080 97 I CA 0.312 61.617 61.300 0.008 0.000 1.404 97 I CB 1.148 39.150 38.000 0.002 0.000 1.403 97 I HN 0.014 nan 8.210 nan 0.000 0.539 98 T N 6.410 120.970 114.554 0.010 0.000 2.771 98 T HA 0.492 4.844 4.350 0.003 0.000 0.281 98 T C -0.722 173.982 174.700 0.007 0.000 0.982 98 T CA -0.422 61.687 62.100 0.014 0.000 0.978 98 T CB 1.653 70.533 68.868 0.020 0.000 0.930 98 T HN 0.325 nan 8.240 nan 0.000 0.447 99 V N 3.644 123.562 119.914 0.007 0.000 2.808 99 V HA 0.508 4.630 4.120 0.003 0.000 0.308 99 V C -0.353 175.750 176.094 0.014 0.000 1.099 99 V CA -0.541 61.761 62.300 0.004 0.000 0.920 99 V CB 2.460 34.278 31.823 -0.008 0.000 1.014 99 V HN 0.917 nan 8.190 nan 0.000 0.425 100 T N 5.763 120.329 114.554 0.020 0.000 2.779 100 T HA 0.477 4.829 4.350 0.003 0.000 0.296 100 T C -0.521 174.201 174.700 0.037 0.000 0.938 100 T CA 0.296 62.416 62.100 0.035 0.000 1.119 100 T CB 0.770 69.656 68.868 0.031 0.000 0.891 100 T HN 0.752 nan 8.240 nan 0.000 0.526 101 Q N 3.144 122.983 119.800 0.065 0.000 2.345 101 Q HA 0.480 4.822 4.340 0.003 0.000 0.275 101 Q C -1.228 174.862 176.000 0.151 0.000 1.063 101 Q CA -0.568 55.284 55.803 0.081 0.000 0.819 101 Q CB 1.472 30.243 28.738 0.056 0.000 1.356 101 Q HN 0.580 nan 8.270 nan 0.000 0.418 102 M N 4.554 124.210 119.600 0.094 0.000 2.233 102 M HA 0.533 5.014 4.480 0.003 0.000 0.355 102 M C -0.795 175.568 176.300 0.105 0.000 1.191 102 M CA -0.500 54.825 55.300 0.041 0.000 1.101 102 M CB 0.407 32.990 32.600 -0.029 0.000 1.592 102 M HN 0.680 nan 8.290 nan 0.000 0.461 103 F N -0.256 119.630 119.950 -0.106 0.000 2.662 103 F HA 0.858 5.387 4.527 0.004 0.000 0.312 103 F C -0.256 175.460 175.800 -0.140 0.000 1.113 103 F CA -1.370 56.553 58.000 -0.127 0.000 0.951 103 F CB 0.809 39.684 39.000 -0.208 0.000 1.344 103 F HN 0.523 nan 8.300 nan 0.000 0.462 104 G N 0.779 109.574 108.800 -0.008 0.000 2.339 104 G HA2 0.422 4.384 3.960 0.003 0.000 0.287 104 G HA3 0.422 4.384 3.960 0.003 0.000 0.287 104 G C -1.131 173.666 174.900 -0.172 0.000 1.163 104 G CA -0.553 44.456 45.100 -0.151 0.000 0.872 104 G HN 0.702 nan 8.290 nan 0.000 0.464 105 E N 1.753 121.620 120.200 -0.556 0.000 2.044 105 E HA 0.203 4.555 4.350 0.003 0.000 0.282 105 E C -0.389 175.904 176.600 -0.512 0.000 1.031 105 E CA -0.340 55.733 56.400 -0.544 0.000 0.824 105 E CB 1.772 30.874 29.700 -0.997 0.000 1.076 105 E HN 0.167 nan 8.360 nan 0.000 0.395 106 V N 3.596 123.372 119.914 -0.229 0.000 2.461 106 V HA 0.031 4.153 4.120 0.003 0.000 0.275 106 V C 1.259 177.221 176.094 -0.220 0.000 1.047 106 V CA 0.325 62.453 62.300 -0.286 0.000 0.955 106 V CB 1.221 32.803 31.823 -0.401 0.000 0.988 106 V HN 0.817 nan 8.190 nan 0.000 0.471 107 T N 0.729 115.155 114.554 -0.214 0.000 3.010 107 T HA 0.325 4.677 4.350 0.003 0.000 0.257 107 T C 0.274 174.760 174.700 -0.356 0.000 1.020 107 T CA -0.166 61.853 62.100 -0.134 0.000 0.938 107 T CB 0.138 69.036 68.868 0.050 0.000 1.049 107 T HN 0.626 nan 8.240 nan 0.000 0.522 108 E N 1.101 120.982 120.200 -0.531 0.000 2.255 108 E HA 0.503 4.855 4.350 0.003 0.000 0.256 108 E C -1.558 174.582 176.600 -0.766 0.000 0.887 108 E CA -0.227 55.633 56.400 -0.899 0.000 0.782 108 E CB 2.058 31.517 29.700 -0.402 0.000 1.214 108 E HN 0.241 nan 8.360 nan 0.000 0.417 109 M N 4.209 123.261 119.600 -0.914 0.000 2.037 109 M HA 0.326 4.808 4.480 0.003 0.000 0.255 109 M C -2.840 173.446 176.300 -0.024 0.000 0.914 109 M CA -1.933 53.080 55.300 -0.479 0.000 0.986 109 M CB 1.457 33.788 32.600 -0.449 0.000 1.947 109 M HN 0.103 nan 8.290 nan 0.000 0.419 110 P HA 0.099 nan 4.420 nan 0.000 0.264 110 P C 0.155 177.638 177.300 0.306 0.000 1.193 110 P CA 0.222 63.504 63.100 0.302 0.000 0.763 110 P CB 0.872 32.722 31.700 0.249 0.000 0.810 111 A N 4.209 127.161 122.820 0.221 0.000 1.917 111 A HA -0.126 4.196 4.320 0.003 0.000 0.219 111 A C 0.763 178.381 177.584 0.058 0.000 1.182 111 A CA 1.513 53.631 52.037 0.136 0.000 0.633 111 A CB -0.861 18.187 19.000 0.080 0.000 0.819 111 A HN 0.477 nan 8.150 nan 0.000 0.448 112 L N 0.251 121.494 121.223 0.032 0.000 2.265 112 L HA 0.361 4.703 4.340 0.003 0.000 0.289 112 L C -1.530 175.292 176.870 -0.080 0.000 1.033 112 L CA -1.239 53.571 54.840 -0.050 0.000 0.814 112 L CB 1.636 43.672 42.059 -0.039 0.000 1.203 112 L HN 0.108 nan 8.230 nan 0.000 0.423 113 P HA 0.065 nan 4.420 nan 0.000 0.257 113 P C 1.286 178.337 177.300 -0.416 0.000 1.241 113 P CA 0.443 63.308 63.100 -0.392 0.000 0.816 113 P CB 0.242 31.621 31.700 -0.534 0.000 1.150 114 F N -0.430 119.485 119.950 -0.059 0.000 2.451 114 F HA 0.014 4.542 4.527 0.003 0.000 0.299 114 F C 2.369 178.153 175.800 -0.026 0.000 1.101 114 F CA 0.671 58.610 58.000 -0.101 0.000 1.436 114 F CB -0.670 38.262 39.000 -0.114 0.000 1.074 114 F HN -0.205 nan 8.300 nan 0.000 0.553 115 M N -0.385 119.266 119.600 0.084 0.000 2.549 115 M HA -0.072 4.410 4.480 0.003 0.000 0.260 115 M C 1.527 177.773 176.300 -0.090 0.000 1.076 115 M CA 1.327 56.618 55.300 -0.016 0.000 1.090 115 M CB -0.810 31.722 32.600 -0.112 0.000 1.418 115 M HN 0.236 nan 8.290 nan 0.000 0.486 116 L N -0.764 120.397 121.223 -0.103 0.000 2.667 116 L HA 0.266 4.608 4.340 0.003 0.000 0.232 116 L C 0.709 177.497 176.870 -0.136 0.000 1.138 116 L CA -0.512 54.263 54.840 -0.108 0.000 0.921 116 L CB -0.130 41.867 42.059 -0.103 0.000 1.180 116 L HN -0.001 nan 8.230 nan 0.000 0.487 117 A N 0.043 122.738 122.820 -0.209 0.000 2.260 117 A HA 0.271 4.593 4.320 0.003 0.000 0.308 117 A C 1.008 178.364 177.584 -0.381 0.000 1.254 117 A CA -0.403 51.350 52.037 -0.474 0.000 0.874 117 A CB 0.556 19.007 19.000 -0.915 0.000 1.153 117 A HN 0.136 nan 8.150 nan 0.000 0.527 118 E N 1.696 121.611 120.200 -0.475 0.000 2.158 118 E HA -0.039 4.312 4.350 0.003 0.000 0.191 118 E C 0.179 176.477 176.600 -0.504 0.000 0.982 118 E CA 0.591 56.681 56.400 -0.516 0.000 0.823 118 E CB -0.094 29.193 29.700 -0.687 0.000 0.766 118 E HN 0.793 nan 8.360 nan 0.000 0.468 119 F N 0.423 120.096 119.950 -0.462 0.000 2.406 119 F HA 0.192 4.721 4.527 0.003 0.000 0.327 119 F C 1.005 176.700 175.800 -0.176 0.000 1.153 119 F CA -0.664 57.045 58.000 -0.485 0.000 1.218 119 F CB 0.572 39.347 39.000 -0.375 0.000 1.215 119 F HN -0.316 nan 8.300 nan 0.000 0.570 120 D N 1.008 121.412 120.400 0.006 0.000 2.197 120 D HA 0.200 4.842 4.640 0.003 0.000 0.212 120 D C 0.955 177.095 176.300 -0.267 0.000 0.963 120 D CA 1.317 55.300 54.000 -0.029 0.000 0.864 120 D CB 0.147 41.062 40.800 0.191 0.000 1.009 120 D HN 0.756 nan 8.370 nan 0.000 0.479 121 G N -0.528 108.051 108.800 -0.368 0.000 2.947 121 G HA2 0.523 4.485 3.960 0.003 0.000 0.293 121 G HA3 0.523 4.485 3.960 0.003 0.000 0.293 121 G C -1.601 172.720 174.900 -0.965 0.000 1.243 121 G CA -0.305 44.090 45.100 -1.174 0.000 0.802 121 G HN -0.020 nan 8.290 nan 0.000 0.560 122 V N -0.421 118.732 119.914 -1.268 0.000 2.888 122 V HA 0.570 4.692 4.120 0.003 0.000 0.309 122 V C -0.782 174.960 176.094 -0.586 0.000 1.114 122 V CA -0.647 61.163 62.300 -0.816 0.000 0.940 122 V CB 1.967 33.439 31.823 -0.585 0.000 1.021 122 V HN 0.564 nan 8.190 nan 0.000 0.426 123 V N 3.100 122.716 119.914 -0.498 0.000 2.304 123 V HA 0.566 4.688 4.120 0.003 0.000 0.278 123 V C 0.818 176.822 176.094 -0.151 0.000 1.018 123 V CA -0.354 61.745 62.300 -0.335 0.000 0.814 123 V CB 1.459 32.998 31.823 -0.472 0.000 1.021 123 V HN 1.014 nan 8.190 nan 0.000 0.440 124 G N 5.016 113.791 108.800 -0.042 0.000 2.361 124 G HA2 0.382 4.344 3.960 0.003 0.000 0.260 124 G HA3 0.382 4.344 3.960 0.003 0.000 0.260 124 G C 0.467 175.371 174.900 0.007 0.000 1.261 124 G CA -0.366 44.751 45.100 0.028 0.000 0.897 124 G HN 0.517 nan 8.290 nan 0.000 0.499 125 M N 2.721 122.309 119.600 -0.021 0.000 2.404 125 M HA 0.203 4.685 4.480 0.003 0.000 0.271 125 M C 1.282 177.655 176.300 0.121 0.000 1.128 125 M CA -0.782 54.441 55.300 -0.129 0.000 0.982 125 M CB 0.283 32.629 32.600 -0.423 0.000 1.445 125 M HN 0.526 nan 8.290 nan 0.000 0.495 126 G N -0.102 108.803 108.800 0.174 0.000 2.563 126 G HA2 0.465 4.426 3.960 0.003 0.000 0.283 126 G HA3 0.465 4.426 3.960 0.003 0.000 0.283 126 G C -0.697 174.238 174.900 0.059 0.000 1.309 126 G CA -0.469 44.770 45.100 0.233 0.000 1.022 126 G HN 0.144 nan 8.290 nan 0.000 0.501 127 F N -1.046 118.907 119.950 0.005 0.000 2.370 127 F HA 0.314 4.843 4.527 0.004 0.000 0.324 127 F C 1.671 177.472 175.800 0.003 0.000 1.116 127 F CA -0.457 57.524 58.000 -0.031 0.000 1.123 127 F CB 1.439 40.342 39.000 -0.162 0.000 1.238 127 F HN 0.303 nan 8.300 nan 0.000 0.536 128 I N 0.802 121.498 120.570 0.210 0.000 2.361 128 I HA -0.258 3.914 4.170 0.003 0.000 0.251 128 I C 1.743 177.913 176.117 0.089 0.000 1.133 128 I CA 1.370 62.742 61.300 0.120 0.000 1.413 128 I CB -0.063 37.993 38.000 0.094 0.000 1.073 128 I HN 0.688 nan 8.210 nan 0.000 0.424 129 E N 0.512 120.764 120.200 0.088 0.000 2.187 129 E HA -0.265 4.087 4.350 0.003 0.000 0.199 129 E C 1.546 178.161 176.600 0.025 0.000 1.004 129 E CA 1.166 57.581 56.400 0.025 0.000 0.813 129 E CB -0.036 29.641 29.700 -0.039 0.000 0.736 129 E HN 0.526 nan 8.360 nan 0.000 0.468 130 Q N -0.921 118.914 119.800 0.058 0.000 2.198 130 Q HA 0.324 4.666 4.340 0.003 0.000 0.209 130 Q C -0.367 175.658 176.000 0.041 0.000 0.848 130 Q CA 0.060 55.890 55.803 0.044 0.000 0.974 130 Q CB 1.003 29.779 28.738 0.065 0.000 1.115 130 Q HN 0.141 nan 8.270 nan 0.000 0.494 131 A N 1.590 124.438 122.820 0.046 0.000 2.409 131 A HA 0.303 4.625 4.320 0.003 0.000 0.267 131 A C 0.218 177.808 177.584 0.011 0.000 1.127 131 A CA -0.357 51.702 52.037 0.037 0.000 0.795 131 A CB 0.170 19.196 19.000 0.045 0.000 1.061 131 A HN 0.115 nan 8.150 nan 0.000 0.502 132 I N 2.171 122.740 120.570 -0.003 0.000 2.556 132 I HA 0.268 4.440 4.170 0.003 0.000 0.284 132 I C 1.530 177.637 176.117 -0.017 0.000 1.114 132 I CA 1.568 62.855 61.300 -0.022 0.000 1.418 132 I CB -0.120 37.852 38.000 -0.047 0.000 1.394 132 I HN 1.120 nan 8.210 nan 0.000 0.552 133 G N 6.193 114.981 108.800 -0.020 0.000 2.148 133 G HA2 -0.365 3.597 3.960 0.003 0.000 0.254 133 G HA3 -0.365 3.597 3.960 0.003 0.000 0.254 133 G C 0.840 175.733 174.900 -0.012 0.000 0.981 133 G CA 0.331 45.420 45.100 -0.019 0.000 0.670 133 G HN 0.736 nan 8.290 nan 0.000 0.528 134 R N -2.480 118.018 120.500 -0.004 0.000 3.627 134 R HA -0.179 4.163 4.340 0.003 0.000 0.281 134 R C 0.569 176.874 176.300 0.008 0.000 1.140 134 R CA 0.771 56.874 56.100 0.004 0.000 0.761 134 R CB -2.301 27.999 30.300 0.001 0.000 1.181 134 R HN 0.611 nan 8.270 nan 0.000 0.472 135 V N 1.340 121.259 119.914 0.008 0.000 2.572 135 V HA 0.024 4.146 4.120 0.003 0.000 0.291 135 V C 1.262 177.371 176.094 0.025 0.000 1.039 135 V CA 0.237 62.542 62.300 0.009 0.000 1.055 135 V CB 1.591 33.417 31.823 0.006 0.000 0.969 135 V HN 0.177 nan 8.190 nan 0.000 0.482 136 T N 8.604 123.173 114.554 0.024 0.000 2.829 136 T HA 0.143 4.495 4.350 0.003 0.000 0.293 136 T C -2.202 172.524 174.700 0.044 0.000 0.970 136 T CA -0.386 61.734 62.100 0.034 0.000 1.168 136 T CB 0.444 69.328 68.868 0.026 0.000 0.911 136 T HN 0.515 nan 8.240 nan 0.000 0.535 137 P HA 0.209 nan 4.420 nan 0.000 0.272 137 P C 1.211 178.551 177.300 0.067 0.000 1.223 137 P CA -0.505 62.635 63.100 0.068 0.000 0.784 137 P CB 0.613 32.364 31.700 0.084 0.000 0.923 138 I N 1.301 121.909 120.570 0.063 0.000 2.194 138 I HA -0.290 3.881 4.170 0.003 0.000 0.246 138 I C 1.845 178.004 176.117 0.071 0.000 1.093 138 I CA 1.584 62.916 61.300 0.054 0.000 1.355 138 I CB -0.183 37.844 38.000 0.044 0.000 1.046 138 I HN 0.263 nan 8.210 nan 0.000 0.413 139 F N 1.648 121.575 119.950 -0.039 0.000 2.186 139 F HA -0.262 4.266 4.527 0.003 0.000 0.299 139 F C 1.897 177.710 175.800 0.020 0.000 1.090 139 F CA 1.962 59.946 58.000 -0.028 0.000 1.307 139 F CB -0.190 38.775 39.000 -0.059 0.000 1.019 139 F HN 0.160 nan 8.300 nan 0.000 0.489 140 D N -0.061 120.385 120.400 0.076 0.000 2.104 140 D HA -0.213 4.429 4.640 0.003 0.000 0.194 140 D C 1.779 178.045 176.300 -0.057 0.000 0.994 140 D CA 1.769 55.778 54.000 0.016 0.000 0.830 140 D CB -0.571 40.267 40.800 0.064 0.000 0.959 140 D HN 0.394 nan 8.370 nan 0.000 0.452 141 N N -0.312 118.364 118.700 -0.039 0.000 2.244 141 N HA -0.047 4.695 4.740 0.003 0.000 0.183 141 N C 1.720 177.175 175.510 -0.091 0.000 1.016 141 N CA 0.393 53.416 53.050 -0.045 0.000 0.866 141 N CB 0.094 38.572 38.487 -0.015 0.000 0.980 141 N HN 0.145 nan 8.380 nan 0.000 0.430 142 I N 0.781 121.255 120.570 -0.159 0.000 2.233 142 I HA -0.202 3.970 4.170 0.003 0.000 0.243 142 I C 1.917 177.872 176.117 -0.270 0.000 1.093 142 I CA 0.870 62.040 61.300 -0.215 0.000 1.380 142 I CB -0.175 37.663 38.000 -0.270 0.000 1.067 142 I HN 0.114 nan 8.210 nan 0.000 0.413 143 I N 0.426 120.758 120.570 -0.395 0.000 2.194 143 I HA -0.338 3.834 4.170 0.003 0.000 0.246 143 I C 2.512 178.550 176.117 -0.131 0.000 1.093 143 I CA 1.386 62.519 61.300 -0.278 0.000 1.355 143 I CB -0.329 37.535 38.000 -0.225 0.000 1.046 143 I HN 0.156 nan 8.210 nan 0.000 0.413 144 S N -0.033 115.607 115.700 -0.100 0.000 2.442 144 S HA -0.205 4.267 4.470 0.003 0.000 0.236 144 S C 1.802 176.374 174.600 -0.046 0.000 1.007 144 S CA 1.036 59.204 58.200 -0.053 0.000 0.965 144 S CB -0.237 62.941 63.200 -0.037 0.000 0.773 144 S HN 0.531 nan 8.310 nan 0.000 0.504 145 Q N 0.087 119.851 119.800 -0.060 0.000 2.378 145 Q HA 0.135 4.477 4.340 0.003 0.000 0.205 145 Q C 1.388 177.366 176.000 -0.037 0.000 0.954 145 Q CA 0.406 56.183 55.803 -0.044 0.000 0.901 145 Q CB -0.123 28.587 28.738 -0.047 0.000 0.981 145 Q HN 0.587 nan 8.270 nan 0.000 0.483 146 G N 1.301 110.074 108.800 -0.044 0.000 2.249 146 G HA2 -0.278 3.684 3.960 0.003 0.000 0.273 146 G HA3 -0.278 3.684 3.960 0.003 0.000 0.273 146 G C 0.696 175.583 174.900 -0.022 0.000 1.036 146 G CA 0.521 45.604 45.100 -0.029 0.000 0.824 146 G HN 0.417 nan 8.290 nan 0.000 0.504 147 V N -3.207 116.689 119.914 -0.030 0.000 3.263 147 V HA 0.505 4.627 4.120 0.003 0.000 0.248 147 V C 1.548 177.637 176.094 -0.008 0.000 1.145 147 V CA 0.365 62.656 62.300 -0.016 0.000 1.107 147 V CB -0.092 31.721 31.823 -0.017 0.000 0.797 147 V HN 0.341 nan 8.190 nan 0.000 0.467 148 L N 1.549 122.762 121.223 -0.018 0.000 2.426 148 L HA 0.239 4.581 4.340 0.003 0.000 0.271 148 L C 1.709 178.597 176.870 0.030 0.000 1.169 148 L CA 0.222 55.069 54.840 0.011 0.000 0.836 148 L CB 0.705 42.767 42.059 0.004 0.000 1.112 148 L HN 0.192 nan 8.230 nan 0.000 0.465 149 K N 1.465 121.894 120.400 0.049 0.000 2.062 149 K HA 0.002 4.324 4.320 0.003 0.000 0.205 149 K C 0.100 176.734 176.600 0.056 0.000 1.051 149 K CA 1.130 57.446 56.287 0.047 0.000 0.941 149 K CB 0.368 32.899 32.500 0.052 0.000 0.719 149 K HN 0.603 nan 8.250 nan 0.000 0.440 150 E N -0.139 120.111 120.200 0.082 0.000 2.369 150 E HA 0.037 4.389 4.350 0.003 0.000 0.270 150 E C -1.474 175.219 176.600 0.155 0.000 0.909 150 E CA -0.589 55.866 56.400 0.092 0.000 0.775 150 E CB 1.701 31.448 29.700 0.078 0.000 1.270 150 E HN -0.021 nan 8.360 nan 0.000 0.445 151 D N 2.287 122.784 120.400 0.162 0.000 2.994 151 D HA 0.137 4.779 4.640 0.003 0.000 0.240 151 D C -0.987 175.515 176.300 0.337 0.000 1.195 151 D CA -0.054 54.112 54.000 0.277 0.000 0.957 151 D CB -0.285 40.633 40.800 0.196 0.000 1.105 151 D HN 0.250 nan 8.370 nan 0.000 0.477 152 V N -0.828 119.283 119.914 0.328 0.000 3.114 152 V HA 0.876 4.997 4.120 0.003 0.000 0.308 152 V C -1.141 175.016 176.094 0.104 0.000 1.168 152 V CA -1.114 61.228 62.300 0.070 0.000 1.015 152 V CB 1.871 33.670 31.823 -0.041 0.000 1.050 152 V HN 0.053 nan 8.190 nan 0.000 0.433 153 F N 0.167 120.022 119.950 -0.158 0.000 2.613 153 F HA 0.959 5.487 4.527 0.002 0.000 0.310 153 F C -0.441 175.338 175.800 -0.035 0.000 1.085 153 F CA -0.766 57.139 58.000 -0.158 0.000 0.945 153 F CB 1.637 40.399 39.000 -0.397 0.000 1.298 153 F HN 0.568 nan 8.300 nan 0.000 0.455 154 S N 1.131 116.918 115.700 0.144 0.000 2.570 154 S HA 0.754 5.226 4.470 0.003 0.000 0.286 154 S C -1.732 172.818 174.600 -0.083 0.000 1.099 154 S CA -0.547 57.686 58.200 0.056 0.000 0.913 154 S CB 1.610 64.894 63.200 0.140 0.000 1.085 154 S HN 0.490 nan 8.310 nan 0.000 0.480 155 F N 2.061 121.785 119.950 -0.376 0.000 2.507 155 F HA 0.503 5.033 4.527 0.005 0.000 0.325 155 F C -0.639 174.782 175.800 -0.632 0.000 1.116 155 F CA -0.753 56.991 58.000 -0.427 0.000 0.930 155 F CB 1.345 40.082 39.000 -0.438 0.000 1.146 155 F HN 0.598 nan 8.300 nan 0.000 0.447 156 Y N 4.298 124.403 120.300 -0.325 0.000 2.350 156 Y HA 0.495 5.048 4.550 0.004 0.000 0.338 156 Y C -1.840 174.071 175.900 0.018 0.000 0.961 156 Y CA -1.507 56.505 58.100 -0.147 0.000 1.100 156 Y CB 0.914 39.374 38.460 0.001 0.000 1.179 156 Y HN 0.562 nan 8.280 nan 0.000 0.454 157 Y N 5.856 125.724 120.300 -0.720 0.000 2.328 157 Y HA 0.235 4.787 4.550 0.003 0.000 0.333 157 Y C 0.103 175.509 175.900 -0.824 0.000 0.958 157 Y CA -1.318 56.291 58.100 -0.817 0.000 1.167 157 Y CB 1.353 39.271 38.460 -0.904 0.000 1.151 157 Y HN 0.642 nan 8.280 nan 0.000 0.470 158 N N 2.493 120.886 118.700 -0.513 0.000 2.467 158 N HA 0.171 4.913 4.740 0.003 0.000 0.262 158 N C -0.301 175.224 175.510 0.026 0.000 1.234 158 N CA -0.337 52.559 53.050 -0.258 0.000 0.952 158 N CB 0.682 39.143 38.487 -0.044 0.000 1.158 158 N HN 0.581 nan 8.380 nan 0.000 0.463 159 R N 0.633 121.155 120.500 0.036 0.000 2.784 159 R HA 0.063 4.405 4.340 0.003 0.000 0.266 159 R C -0.016 176.310 176.300 0.043 0.000 1.044 159 R CA -0.125 56.005 56.100 0.049 0.000 1.151 159 R CB 0.063 30.383 30.300 0.033 0.000 1.037 159 R HN 0.552 nan 8.270 nan 0.000 0.478 160 D N -0.636 119.778 120.400 0.023 0.000 2.363 160 D HA 0.171 4.813 4.640 0.003 0.000 0.240 160 D C -0.616 175.691 176.300 0.011 0.000 1.236 160 D CA 0.471 54.468 54.000 -0.005 0.000 0.927 160 D CB 0.808 41.603 40.800 -0.009 0.000 1.150 160 D HN 0.242 nan 8.370 nan 0.000 0.458 161 S N -0.330 115.373 115.700 0.006 0.000 2.537 161 S HA 0.207 4.679 4.470 0.003 0.000 0.271 161 S C 0.056 174.665 174.600 0.015 0.000 1.148 161 S CA -0.638 57.573 58.200 0.018 0.000 0.868 161 S CB 1.198 64.417 63.200 0.030 0.000 1.115 161 S HN 0.429 nan 8.310 nan 0.000 0.461 162 E N 1.368 121.579 120.200 0.019 0.000 2.385 162 E HA 0.069 4.420 4.350 0.003 0.000 0.194 162 E C -0.270 176.343 176.600 0.022 0.000 1.013 162 E CA 0.103 56.514 56.400 0.019 0.000 0.866 162 E CB -0.016 29.695 29.700 0.019 0.000 0.832 162 E HN 0.429 nan 8.360 nan 0.000 0.500 163 N N 1.068 119.783 118.700 0.025 0.000 2.514 163 N HA 0.068 4.810 4.740 0.003 0.000 0.277 163 N C 0.535 176.062 175.510 0.028 0.000 1.126 163 N CA 0.033 53.099 53.050 0.026 0.000 0.978 163 N CB 1.560 40.065 38.487 0.030 0.000 1.106 163 N HN -0.142 nan 8.380 nan 0.000 0.461 164 S N 0.887 116.603 115.700 0.027 0.000 2.453 164 S HA -0.131 4.341 4.470 0.003 0.000 0.231 164 S C 1.561 176.180 174.600 0.031 0.000 1.005 164 S CA 0.657 58.873 58.200 0.028 0.000 0.949 164 S CB -0.030 63.185 63.200 0.026 0.000 0.774 164 S HN 0.676 nan 8.310 nan 0.000 0.510 165 Q N 0.889 120.709 119.800 0.033 0.000 2.444 165 Q HA 0.206 4.548 4.340 0.003 0.000 0.206 165 Q C 0.498 176.528 176.000 0.050 0.000 0.948 165 Q CA 0.191 56.017 55.803 0.038 0.000 0.946 165 Q CB -0.105 28.653 28.738 0.033 0.000 1.027 165 Q HN 0.259 nan 8.270 nan 0.000 0.513 166 S N 1.838 117.570 115.700 0.053 0.000 2.523 166 S HA 0.350 4.822 4.470 0.003 0.000 0.275 166 S C 0.116 174.764 174.600 0.079 0.000 1.281 166 S CA -0.944 57.300 58.200 0.072 0.000 1.050 166 S CB 0.401 63.640 63.200 0.065 0.000 0.937 166 S HN 0.465 nan 8.310 nan 0.000 0.492 167 L N 4.565 125.857 121.223 0.116 0.000 2.319 167 L HA 0.634 4.976 4.340 0.003 0.000 0.280 167 L C 1.211 178.157 176.870 0.126 0.000 1.099 167 L CA -0.467 54.446 54.840 0.123 0.000 0.828 167 L CB 0.317 42.473 42.059 0.161 0.000 1.150 167 L HN 0.741 nan 8.230 nan 0.000 0.442 168 G N 2.871 111.714 108.800 0.070 0.000 2.422 168 G HA2 0.364 4.326 3.960 0.003 0.000 0.218 168 G HA3 0.364 4.326 3.960 0.003 0.000 0.218 168 G C 0.579 175.550 174.900 0.118 0.000 1.140 168 G CA 0.598 45.730 45.100 0.052 0.000 0.775 168 G HN 1.188 nan 8.290 nan 0.000 0.545 169 G N -2.057 106.818 108.800 0.125 0.000 2.321 169 G HA2 0.497 4.459 3.960 0.003 0.000 0.296 169 G HA3 0.497 4.459 3.960 0.003 0.000 0.296 169 G C -1.978 173.025 174.900 0.173 0.000 1.287 169 G CA -0.189 44.985 45.100 0.123 0.000 0.846 169 G HN 0.441 nan 8.290 nan 0.000 0.508 170 Q N -0.614 119.280 119.800 0.158 0.000 2.378 170 Q HA 0.504 4.846 4.340 0.003 0.000 0.262 170 Q C -2.059 173.867 176.000 -0.124 0.000 0.978 170 Q CA -0.722 55.114 55.803 0.056 0.000 0.918 170 Q CB 2.437 31.258 28.738 0.138 0.000 1.415 170 Q HN 0.839 nan 8.270 nan 0.000 0.409 171 I N 3.554 123.930 120.570 -0.324 0.000 2.412 171 I HA 0.568 4.740 4.170 0.003 0.000 0.296 171 I C -1.327 174.616 176.117 -0.290 0.000 0.987 171 I CA -0.848 60.104 61.300 -0.580 0.000 1.180 171 I CB 1.537 38.892 38.000 -1.075 0.000 1.340 171 I HN 0.444 nan 8.210 nan 0.000 0.455 172 V N 8.113 127.936 119.914 -0.153 0.000 2.384 172 V HA 0.362 4.483 4.120 0.003 0.000 0.287 172 V C -0.043 176.073 176.094 0.037 0.000 1.020 172 V CA -0.611 61.686 62.300 -0.005 0.000 0.850 172 V CB 1.445 33.339 31.823 0.119 0.000 0.987 172 V HN 0.545 nan 8.190 nan 0.000 0.436 173 L N 4.678 125.936 121.223 0.058 0.000 2.265 173 L HA 0.659 5.001 4.340 0.003 0.000 0.288 173 L C 1.218 178.222 176.870 0.223 0.000 1.058 173 L CA 0.260 55.224 54.840 0.206 0.000 0.809 173 L CB 1.000 43.169 42.059 0.182 0.000 1.179 173 L HN 0.948 nan 8.230 nan 0.000 0.429 174 G N 2.073 111.061 108.800 0.314 0.000 2.159 174 G HA2 -0.020 3.942 3.960 0.003 0.000 0.227 174 G HA3 -0.020 3.942 3.960 0.003 0.000 0.227 174 G C 0.214 175.209 174.900 0.159 0.000 0.986 174 G CA -0.155 45.082 45.100 0.228 0.000 0.651 174 G HN 1.213 nan 8.290 nan 0.000 0.523 175 G N -1.783 107.109 108.800 0.152 0.000 2.356 175 G HA2 0.682 4.644 3.960 0.003 0.000 0.281 175 G HA3 0.682 4.644 3.960 0.003 0.000 0.281 175 G C -1.003 173.996 174.900 0.166 0.000 1.246 175 G CA 0.668 45.846 45.100 0.130 0.000 0.889 175 G HN 1.196 nan 8.290 nan 0.000 0.486 176 S N -0.398 115.439 115.700 0.227 0.000 2.570 176 S HA 0.601 5.073 4.470 0.003 0.000 0.286 176 S C -1.787 173.031 174.600 0.364 0.000 1.099 176 S CA -0.505 57.931 58.200 0.394 0.000 0.913 176 S CB 2.061 65.543 63.200 0.470 0.000 1.085 176 S HN 0.657 nan 8.310 nan 0.000 0.480 177 D N 2.416 123.051 120.400 0.391 0.000 2.443 177 D HA 0.342 4.984 4.640 0.003 0.000 0.221 177 D C -1.578 174.675 176.300 -0.079 0.000 1.097 177 D CA -2.216 51.883 54.000 0.165 0.000 0.865 177 D CB 1.325 42.251 40.800 0.210 0.000 1.034 177 D HN 0.086 nan 8.370 nan 0.000 0.511 178 P HA -0.137 nan 4.420 nan 0.000 0.228 178 P C 1.091 177.963 177.300 -0.714 0.000 1.151 178 P CA 0.551 63.155 63.100 -0.827 0.000 0.770 178 P CB 0.550 31.950 31.700 -0.501 0.000 0.786 179 Q N -0.269 119.225 119.800 -0.511 0.000 2.291 179 Q HA -0.140 4.202 4.340 0.003 0.000 0.205 179 Q C 1.092 176.671 176.000 -0.701 0.000 0.970 179 Q CA 1.539 56.997 55.803 -0.575 0.000 0.876 179 Q CB -0.741 27.631 28.738 -0.609 0.000 0.935 179 Q HN 0.459 nan 8.270 nan 0.000 0.455 180 H N -1.864 116.969 119.070 -0.395 0.000 2.592 180 H HA 0.221 4.779 4.556 0.003 0.000 0.279 180 H C -1.082 174.109 175.328 -0.228 0.000 1.089 180 H CA -0.262 55.560 56.048 -0.377 0.000 1.150 180 H CB 0.405 29.868 29.762 -0.498 0.000 1.575 180 H HN 0.182 nan 8.280 nan 0.000 0.547 181 Y N -0.957 119.119 120.300 -0.372 0.000 2.625 181 Y HA 0.542 5.093 4.550 0.003 0.000 0.338 181 Y C -1.265 174.472 175.900 -0.272 0.000 1.123 181 Y CA -1.536 56.365 58.100 -0.332 0.000 1.046 181 Y CB 1.411 39.513 38.460 -0.596 0.000 1.299 181 Y HN 0.080 nan 8.280 nan 0.000 0.464 182 E N 0.991 121.161 120.200 -0.049 0.000 2.429 182 E HA 0.654 5.006 4.350 0.003 0.000 0.276 182 E C 0.002 176.602 176.600 -0.001 0.000 0.953 182 E CA -1.017 55.323 56.400 -0.100 0.000 0.787 182 E CB 2.124 31.770 29.700 -0.090 0.000 1.307 182 E HN 1.561 nan 8.360 nan 0.000 0.458 183 G N 1.262 110.047 108.800 -0.024 0.000 2.645 183 G HA2 -0.282 3.680 3.960 0.003 0.000 0.246 183 G HA3 -0.282 3.680 3.960 0.003 0.000 0.246 183 G C -0.883 174.000 174.900 -0.028 0.000 1.322 183 G CA -0.012 45.087 45.100 -0.001 0.000 0.898 183 G HN 0.757 nan 8.290 nan 0.000 0.573 184 N N -0.904 117.748 118.700 -0.079 0.000 2.456 184 N HA 0.590 5.332 4.740 0.003 0.000 0.296 184 N C -0.210 175.067 175.510 -0.389 0.000 1.102 184 N CA -0.652 52.283 53.050 -0.192 0.000 0.924 184 N CB 1.012 39.374 38.487 -0.207 0.000 1.186 184 N HN 0.394 nan 8.380 nan 0.000 0.492 185 F N 0.997 120.751 119.950 -0.327 0.000 2.518 185 F HA 0.080 4.608 4.527 0.002 0.000 0.359 185 F C 0.590 175.965 175.800 -0.708 0.000 1.118 185 F CA 0.403 58.086 58.000 -0.529 0.000 1.287 185 F CB 0.368 38.928 39.000 -0.733 0.000 1.132 185 F HN 0.394 nan 8.300 nan 0.000 0.587 186 H N 2.025 121.046 119.070 -0.081 0.000 2.489 186 H HA 0.366 4.924 4.556 0.004 0.000 0.343 186 H C -1.299 173.935 175.328 -0.157 0.000 1.086 186 H CA -0.635 55.401 56.048 -0.020 0.000 1.198 186 H CB 1.026 30.874 29.762 0.143 0.000 1.490 186 H HN 0.437 nan 8.280 nan 0.000 0.504 187 Y N 2.212 122.622 120.300 0.183 0.000 2.387 187 Y HA 0.464 5.015 4.550 0.002 0.000 0.336 187 Y C -0.447 175.486 175.900 0.055 0.000 1.067 187 Y CA -0.928 57.192 58.100 0.034 0.000 1.114 187 Y CB 1.176 39.623 38.460 -0.021 0.000 1.208 187 Y HN 0.411 nan 8.280 nan 0.000 0.458 188 I N 2.220 122.879 120.570 0.149 0.000 2.466 188 I HA 0.264 4.436 4.170 0.003 0.000 0.289 188 I C -0.620 175.542 176.117 0.076 0.000 1.026 188 I CA -0.640 60.724 61.300 0.106 0.000 1.078 188 I CB 1.568 39.623 38.000 0.092 0.000 1.249 188 I HN 0.567 nan 8.210 nan 0.000 0.429 189 N N 5.189 123.926 118.700 0.062 0.000 2.479 189 N HA 0.334 5.076 4.740 0.003 0.000 0.257 189 N C -0.706 174.826 175.510 0.036 0.000 1.232 189 N CA -0.578 52.496 53.050 0.040 0.000 0.920 189 N CB 0.630 39.128 38.487 0.018 0.000 1.105 189 N HN 0.409 nan 8.380 nan 0.000 0.444 190 L N 2.671 123.914 121.223 0.033 0.000 2.453 190 L HA -0.006 4.336 4.340 0.003 0.000 0.272 190 L C 1.559 178.413 176.870 -0.027 0.000 1.182 190 L CA -0.066 54.780 54.840 0.011 0.000 0.858 190 L CB 0.375 42.406 42.059 -0.048 0.000 1.120 190 L HN 0.655 nan 8.230 nan 0.000 0.474 191 I N 1.688 122.244 120.570 -0.023 0.000 2.248 191 I HA -0.235 3.937 4.170 0.003 0.000 0.248 191 I C 1.040 177.115 176.117 -0.070 0.000 1.107 191 I CA 1.658 62.938 61.300 -0.035 0.000 1.373 191 I CB -0.205 37.781 38.000 -0.024 0.000 1.055 191 I HN 0.628 nan 8.210 nan 0.000 0.418 192 K N -0.482 119.847 120.400 -0.118 0.000 2.572 192 K HA 0.180 4.502 4.320 0.003 0.000 0.263 192 K C -0.605 175.802 176.600 -0.321 0.000 0.932 192 K CA -0.587 55.595 56.287 -0.175 0.000 0.838 192 K CB 1.547 33.959 32.500 -0.146 0.000 1.366 192 K HN -0.221 nan 8.250 nan 0.000 0.425 193 T N 1.090 115.416 114.554 -0.380 0.000 2.932 193 T HA 0.397 4.749 4.350 0.003 0.000 0.312 193 T C 1.121 175.313 174.700 -0.846 0.000 1.071 193 T CA 2.147 63.828 62.100 -0.700 0.000 1.128 193 T CB 0.109 68.707 68.868 -0.450 0.000 0.984 193 T HN 1.017 nan 8.240 nan 0.000 0.549 194 G N 2.261 110.084 108.800 -1.627 0.000 2.278 194 G HA2 -0.134 3.828 3.960 0.003 0.000 0.210 194 G HA3 -0.134 3.828 3.960 0.003 0.000 0.210 194 G C -0.178 174.359 174.900 -0.606 0.000 1.000 194 G CA -0.023 44.521 45.100 -0.927 0.000 0.635 194 G HN 1.120 nan 8.290 nan 0.000 0.495 195 V N -0.731 118.786 119.914 -0.661 0.000 2.733 195 V HA 0.535 4.657 4.120 0.003 0.000 0.306 195 V C -0.436 175.611 176.094 -0.079 0.000 1.084 195 V CA -0.858 61.338 62.300 -0.174 0.000 0.905 195 V CB 1.681 33.458 31.823 -0.077 0.000 1.010 195 V HN 0.314 nan 8.190 nan 0.000 0.424 196 W N 3.267 124.739 121.300 0.286 0.000 1.438 196 W HA 0.465 5.127 4.660 0.003 0.000 0.455 196 W C 0.559 177.170 176.519 0.153 0.000 0.656 196 W CA 0.125 57.636 57.345 0.277 0.000 2.049 196 W CB 0.241 29.865 29.460 0.274 0.000 1.683 196 W HN 0.584 nan 8.180 nan 0.000 0.228 197 Q N 2.786 122.738 119.800 0.253 0.000 2.347 197 Q HA 0.572 4.914 4.340 0.003 0.000 0.271 197 Q C -0.587 175.473 176.000 0.100 0.000 1.064 197 Q CA -0.766 55.129 55.803 0.152 0.000 0.800 197 Q CB 1.915 30.709 28.738 0.094 0.000 1.304 197 Q HN 0.436 nan 8.270 nan 0.000 0.438 198 I N -0.730 119.890 120.570 0.083 0.000 3.002 198 I HA 0.586 4.758 4.170 0.003 0.000 0.310 198 I C -0.810 175.326 176.117 0.033 0.000 1.087 198 I CA -1.268 60.064 61.300 0.053 0.000 1.017 198 I CB 2.035 40.069 38.000 0.057 0.000 1.226 198 I HN 0.529 nan 8.210 nan 0.000 0.443 199 Q N 2.788 122.598 119.800 0.018 0.000 2.327 199 Q HA 0.429 4.771 4.340 0.003 0.000 0.254 199 Q C -0.985 175.005 176.000 -0.018 0.000 0.952 199 Q CA 0.176 55.980 55.803 0.002 0.000 0.884 199 Q CB 1.177 29.909 28.738 -0.009 0.000 1.224 199 Q HN 0.750 nan 8.270 nan 0.000 0.422 200 M N 3.784 123.366 119.600 -0.030 0.000 2.383 200 M HA 0.353 4.834 4.480 0.003 0.000 0.325 200 M C -0.438 175.813 176.300 -0.083 0.000 1.092 200 M CA -0.144 55.117 55.300 -0.066 0.000 0.961 200 M CB 1.278 33.814 32.600 -0.107 0.000 1.672 200 M HN 0.681 nan 8.290 nan 0.000 0.438 201 K N 2.326 122.645 120.400 -0.135 0.000 2.356 201 K HA 0.401 4.723 4.320 0.003 0.000 0.195 201 K C 0.377 176.941 176.600 -0.060 0.000 1.037 201 K CA 0.236 56.422 56.287 -0.169 0.000 1.014 201 K CB 0.769 32.979 32.500 -0.483 0.000 0.815 201 K HN 0.867 nan 8.250 nan 0.000 0.507 202 G N -0.033 108.752 108.800 -0.025 0.000 2.368 202 G HA2 0.344 4.306 3.960 0.003 0.000 0.293 202 G HA3 0.344 4.306 3.960 0.003 0.000 0.293 202 G C -1.922 172.902 174.900 -0.127 0.000 1.467 202 G CA -0.758 44.320 45.100 -0.036 0.000 0.804 202 G HN -0.140 nan 8.290 nan 0.000 0.535 203 V N 1.044 120.833 119.914 -0.207 0.000 2.525 203 V HA 0.749 4.871 4.120 0.003 0.000 0.299 203 V C 0.073 176.009 176.094 -0.263 0.000 1.034 203 V CA -0.437 61.632 62.300 -0.385 0.000 0.863 203 V CB 1.518 32.980 31.823 -0.602 0.000 0.999 203 V HN 1.348 nan 8.190 nan 0.000 0.423 204 S N 3.836 119.361 115.700 -0.292 0.000 2.503 204 S HA 0.837 5.309 4.470 0.003 0.000 0.301 204 S C -0.952 173.528 174.600 -0.199 0.000 1.087 204 S CA -0.764 57.324 58.200 -0.187 0.000 1.042 204 S CB 2.033 65.152 63.200 -0.136 0.000 1.043 204 S HN 0.417 nan 8.310 nan 0.000 0.489 205 V N 3.336 123.175 119.914 -0.125 0.000 2.349 205 V HA 0.711 4.833 4.120 0.003 0.000 0.284 205 V C 1.171 177.235 176.094 -0.049 0.000 1.014 205 V CA 0.528 62.771 62.300 -0.095 0.000 0.826 205 V CB 0.023 31.801 31.823 -0.075 0.000 1.009 205 V HN 1.560 nan 8.190 nan 0.000 0.431 206 G N 4.939 113.720 108.800 -0.032 0.000 2.556 206 G HA2 -0.276 3.686 3.960 0.003 0.000 0.283 206 G HA3 -0.276 3.686 3.960 0.003 0.000 0.283 206 G C 0.607 175.490 174.900 -0.029 0.000 1.177 206 G CA 0.298 45.389 45.100 -0.015 0.000 0.978 206 G HN 0.982 nan 8.290 nan 0.000 0.554 207 S N 1.123 116.810 115.700 -0.021 0.000 3.266 207 S HA 0.568 5.040 4.470 0.003 0.000 0.209 207 S C 0.088 174.672 174.600 -0.025 0.000 1.409 207 S CA 0.957 59.142 58.200 -0.025 0.000 1.179 207 S CB -1.095 62.095 63.200 -0.018 0.000 1.218 207 S HN 2.009 nan 8.310 nan 0.000 0.514 208 S N 0.538 116.218 115.700 -0.034 0.000 2.550 208 S HA 0.186 4.658 4.470 0.003 0.000 0.274 208 S C -0.514 174.061 174.600 -0.042 0.000 1.110 208 S CA -0.717 57.464 58.200 -0.030 0.000 1.013 208 S CB 0.646 63.835 63.200 -0.019 0.000 1.152 208 S HN 0.118 nan 8.310 nan 0.000 0.450 209 T N 4.684 119.214 114.554 -0.040 0.000 3.826 209 T HA 0.169 4.521 4.350 0.003 0.000 0.239 209 T C 1.353 176.040 174.700 -0.022 0.000 1.007 209 T CA 0.006 62.081 62.100 -0.042 0.000 1.171 209 T CB -1.063 67.789 68.868 -0.027 0.000 1.153 209 T HN 0.739 nan 8.240 nan 0.000 0.854 210 L N 0.537 121.746 121.223 -0.022 0.000 2.558 210 L HA 0.507 4.849 4.340 0.003 0.000 0.225 210 L C 0.170 177.055 176.870 0.025 0.000 1.128 210 L CA 0.640 55.481 54.840 0.001 0.000 0.868 210 L CB -0.374 41.685 42.059 -0.000 0.000 1.006 210 L HN 0.272 nan 8.230 nan 0.000 0.454 211 L N -1.714 119.523 121.223 0.023 0.000 2.327 211 L HA 0.399 4.741 4.340 0.003 0.000 0.258 211 L C 0.505 177.412 176.870 0.061 0.000 1.024 211 L CA -1.041 53.851 54.840 0.087 0.000 0.825 211 L CB 1.830 43.995 42.059 0.176 0.000 1.386 211 L HN 0.027 nan 8.230 nan 0.000 0.417 212 c N 0.593 119.275 118.600 0.137 0.000 4.165 212 c HA -0.160 4.411 4.570 0.003 0.000 0.299 212 c C 1.739 175.855 174.090 0.044 0.000 1.445 212 c CA 0.909 57.300 56.329 0.103 0.000 2.029 212 c CB -1.796 40.721 42.510 0.012 0.000 1.288 212 c HN 1.011 nan 8.230 nan 0.000 0.752 213 E N -0.122 120.105 120.200 0.046 0.000 2.204 213 E HA -0.124 4.227 4.350 0.003 0.000 0.194 213 E C 1.103 177.718 176.600 0.025 0.000 0.989 213 E CA 1.443 57.859 56.400 0.028 0.000 0.824 213 E CB -0.017 29.699 29.700 0.027 0.000 0.756 213 E HN 0.762 nan 8.360 nan 0.000 0.477 214 D N -0.186 120.233 120.400 0.032 0.000 2.463 214 D HA 0.194 4.836 4.640 0.003 0.000 0.224 214 D C 0.327 176.641 176.300 0.023 0.000 1.174 214 D CA 0.324 54.338 54.000 0.025 0.000 0.829 214 D CB 0.845 41.662 40.800 0.027 0.000 0.993 214 D HN 0.150 nan 8.370 nan 0.000 0.497 215 G N 0.720 109.532 108.800 0.020 0.000 2.692 215 G HA2 -0.021 3.941 3.960 0.003 0.000 0.686 215 G HA3 -0.021 3.941 3.960 0.003 0.000 0.686 215 G C -0.029 174.902 174.900 0.051 0.000 1.243 215 G CA -0.741 44.367 45.100 0.014 0.000 0.782 215 G HN 0.549 nan 8.290 nan 0.000 0.625 216 c N -0.392 118.240 118.600 0.054 0.000 3.272 216 c HA 0.855 5.426 4.570 0.003 0.000 0.363 216 c C -0.978 173.175 174.090 0.104 0.000 1.514 216 c CA -1.278 55.123 56.329 0.120 0.000 1.185 216 c CB 0.850 43.503 42.510 0.238 0.000 1.716 216 c HN 1.329 nan 8.230 nan 0.000 0.440 217 L N 1.672 122.997 121.223 0.170 0.000 2.334 217 L HA 0.816 5.158 4.340 0.003 0.000 0.273 217 L C 0.417 177.395 176.870 0.181 0.000 1.013 217 L CA -0.389 54.532 54.840 0.135 0.000 0.816 217 L CB 1.423 43.552 42.059 0.116 0.000 1.278 217 L HN 1.206 nan 8.230 nan 0.000 0.431 218 A N 3.077 125.957 122.820 0.099 0.000 2.375 218 A HA 0.618 4.940 4.320 0.003 0.000 0.291 218 A C -1.089 176.540 177.584 0.074 0.000 1.160 218 A CA -0.499 51.581 52.037 0.072 0.000 0.747 218 A CB 0.803 19.761 19.000 -0.071 0.000 1.170 218 A HN 0.588 nan 8.150 nan 0.000 0.458 219 L N 3.724 125.010 121.223 0.104 0.000 2.360 219 L HA 0.478 4.820 4.340 0.003 0.000 0.276 219 L C -0.406 176.524 176.870 0.100 0.000 1.121 219 L CA 0.220 55.135 54.840 0.126 0.000 0.845 219 L CB 1.212 43.350 42.059 0.132 0.000 1.143 219 L HN 0.413 nan 8.230 nan 0.000 0.452 220 V N 4.932 124.943 119.914 0.161 0.000 2.320 220 V HA 0.275 4.397 4.120 0.003 0.000 0.265 220 V C -0.385 175.803 176.094 0.156 0.000 1.048 220 V CA -0.417 61.973 62.300 0.149 0.000 0.865 220 V CB 0.672 32.613 31.823 0.197 0.000 1.043 220 V HN 0.703 nan 8.190 nan 0.000 0.474 221 D N 3.541 123.980 120.400 0.066 0.000 2.446 221 D HA 0.194 4.835 4.640 0.003 0.000 0.251 221 D C 1.334 177.605 176.300 -0.049 0.000 1.137 221 D CA -0.153 53.858 54.000 0.019 0.000 0.890 221 D CB 1.862 42.701 40.800 0.065 0.000 1.071 221 D HN 0.590 nan 8.370 nan 0.000 0.528 222 T N -0.306 114.115 114.554 -0.220 0.000 3.072 222 T HA 0.027 4.378 4.350 0.003 0.000 0.266 222 T C 1.654 176.346 174.700 -0.013 0.000 1.127 222 T CA 0.689 62.616 62.100 -0.287 0.000 1.107 222 T CB 0.104 68.374 68.868 -0.996 0.000 0.910 222 T HN 0.284 nan 8.240 nan 0.000 0.513 223 G N 0.568 109.350 108.800 -0.030 0.000 2.880 223 G HA2 0.504 4.466 3.960 0.003 0.000 0.209 223 G HA3 0.504 4.466 3.960 0.003 0.000 0.209 223 G C 0.477 175.373 174.900 -0.006 0.000 1.157 223 G CA 0.028 45.118 45.100 -0.017 0.000 0.779 223 G HN 0.805 nan 8.290 nan 0.000 0.539 224 A N 0.207 123.041 122.820 0.022 0.000 2.274 224 A HA 0.632 4.954 4.320 0.003 0.000 0.309 224 A C 1.350 178.910 177.584 -0.040 0.000 1.226 224 A CA -0.122 51.919 52.037 0.007 0.000 0.853 224 A CB 1.058 20.092 19.000 0.058 0.000 1.146 224 A HN 0.087 nan 8.150 nan 0.000 0.518 225 S N 1.011 116.566 115.700 -0.241 0.000 2.402 225 S HA -0.004 4.468 4.470 0.003 0.000 0.229 225 S C 0.143 174.513 174.600 -0.384 0.000 1.021 225 S CA 1.323 59.237 58.200 -0.476 0.000 0.974 225 S CB -0.327 62.209 63.200 -1.107 0.000 0.800 225 S HN 0.721 nan 8.310 nan 0.000 0.484 226 Y N -0.593 119.804 120.300 0.163 0.000 2.630 226 Y HA 0.559 5.111 4.550 0.004 0.000 0.337 226 Y C 0.056 176.075 175.900 0.199 0.000 1.051 226 Y CA -1.486 56.746 58.100 0.221 0.000 1.121 226 Y CB 0.789 39.403 38.460 0.257 0.000 1.299 226 Y HN -0.104 nan 8.280 nan 0.000 0.498 227 I N 2.040 122.859 120.570 0.415 0.000 2.496 227 I HA 0.175 4.347 4.170 0.003 0.000 0.285 227 I C -0.067 176.261 176.117 0.352 0.000 1.080 227 I CA 0.285 61.768 61.300 0.304 0.000 1.404 227 I CB 0.661 38.825 38.000 0.273 0.000 1.403 227 I HN 0.613 nan 8.210 nan 0.000 0.539 228 S N 4.301 120.175 115.700 0.290 0.000 2.568 228 S HA 0.927 5.399 4.470 0.003 0.000 0.293 228 S C -0.459 174.178 174.600 0.062 0.000 1.089 228 S CA -0.655 57.668 58.200 0.204 0.000 0.945 228 S CB 2.190 65.496 63.200 0.177 0.000 1.077 228 S HN 0.788 nan 8.310 nan 0.000 0.485 229 G N 0.552 109.180 108.800 -0.287 0.000 2.798 229 G HA2 0.632 4.594 3.960 0.003 0.000 0.286 229 G HA3 0.632 4.594 3.960 0.003 0.000 0.286 229 G C -0.368 174.221 174.900 -0.519 0.000 1.389 229 G CA -0.450 44.097 45.100 -0.922 0.000 0.894 229 G HN 1.397 nan 8.290 nan 0.000 0.488 230 S N -0.886 114.487 115.700 -0.544 0.000 2.569 230 S HA 0.132 4.604 4.470 0.003 0.000 0.274 230 S C 1.473 175.957 174.600 -0.194 0.000 1.353 230 S CA 0.813 58.853 58.200 -0.266 0.000 1.023 230 S CB 0.889 63.964 63.200 -0.208 0.000 0.876 230 S HN 0.568 nan 8.310 nan 0.000 0.540 231 T N 2.044 116.547 114.554 -0.086 0.000 2.699 231 T HA -0.182 4.170 4.350 0.003 0.000 0.268 231 T C 2.236 176.912 174.700 -0.039 0.000 1.036 231 T CA 2.034 64.116 62.100 -0.030 0.000 1.147 231 T CB -0.799 68.072 68.868 0.004 0.000 0.862 231 T HN 0.926 nan 8.240 nan 0.000 0.446 232 S N 0.928 116.597 115.700 -0.053 0.000 2.371 232 S HA -0.074 4.398 4.470 0.003 0.000 0.224 232 S C 2.309 176.881 174.600 -0.046 0.000 1.029 232 S CA 1.464 59.644 58.200 -0.033 0.000 0.978 232 S CB -0.502 62.686 63.200 -0.020 0.000 0.833 232 S HN 0.371 nan 8.310 nan 0.000 0.466 233 S N 1.718 117.357 115.700 -0.101 0.000 2.368 233 S HA 0.068 4.539 4.470 0.003 0.000 0.225 233 S C 1.784 176.323 174.600 -0.103 0.000 1.030 233 S CA 1.268 59.412 58.200 -0.093 0.000 0.999 233 S CB -0.384 62.653 63.200 -0.272 0.000 0.844 233 S HN 0.466 nan 8.310 nan 0.000 0.459 234 I N 1.781 122.244 120.570 -0.179 0.000 2.500 234 I HA -0.041 4.131 4.170 0.003 0.000 0.252 234 I C 2.265 178.272 176.117 -0.183 0.000 1.142 234 I CA 0.981 62.170 61.300 -0.185 0.000 1.451 234 I CB -1.365 36.527 38.000 -0.180 0.000 1.093 234 I HN 0.352 nan 8.210 nan 0.000 0.430 235 E N 0.946 121.107 120.200 -0.066 0.000 2.070 235 E HA -0.295 4.057 4.350 0.003 0.000 0.197 235 E C 2.163 178.742 176.600 -0.034 0.000 1.004 235 E CA 1.665 58.059 56.400 -0.010 0.000 0.805 235 E CB -0.119 29.601 29.700 0.034 0.000 0.744 235 E HN 0.375 nan 8.360 nan 0.000 0.451 236 K N 0.919 121.305 120.400 -0.024 0.000 2.097 236 K HA -0.109 4.212 4.320 0.003 0.000 0.205 236 K C 2.208 178.796 176.600 -0.021 0.000 1.050 236 K CA 0.676 56.959 56.287 -0.007 0.000 0.938 236 K CB -0.064 32.446 32.500 0.018 0.000 0.718 236 K HN 0.103 nan 8.250 nan 0.000 0.442 237 L N 0.523 121.726 121.223 -0.035 0.000 2.017 237 L HA -0.180 4.162 4.340 0.003 0.000 0.208 237 L C 2.168 178.974 176.870 -0.107 0.000 1.073 237 L CA 1.451 56.265 54.840 -0.044 0.000 0.745 237 L CB -0.218 41.835 42.059 -0.010 0.000 0.894 237 L HN 0.398 nan 8.230 nan 0.000 0.432 238 M N -0.713 118.766 119.600 -0.201 0.000 2.254 238 M HA -0.185 4.297 4.480 0.003 0.000 0.265 238 M C 1.970 178.227 176.300 -0.071 0.000 1.066 238 M CA 1.208 56.368 55.300 -0.233 0.000 1.123 238 M CB -1.068 31.174 32.600 -0.597 0.000 1.388 238 M HN 0.352 nan 8.290 nan 0.000 0.425 239 E N 0.780 120.958 120.200 -0.037 0.000 2.058 239 E HA -0.193 4.159 4.350 0.003 0.000 0.194 239 E C 1.953 178.555 176.600 0.003 0.000 0.997 239 E CA 1.673 58.075 56.400 0.003 0.000 0.801 239 E CB 0.073 29.778 29.700 0.008 0.000 0.746 239 E HN 0.426 nan 8.360 nan 0.000 0.450 240 A N 0.837 123.651 122.820 -0.009 0.000 1.972 240 A HA -0.109 4.213 4.320 0.003 0.000 0.219 240 A C 2.143 179.732 177.584 0.009 0.000 1.169 240 A CA 1.045 53.081 52.037 -0.002 0.000 0.635 240 A CB -0.443 18.550 19.000 -0.010 0.000 0.810 240 A HN 0.337 nan 8.150 nan 0.000 0.446 241 L N -1.409 119.818 121.223 0.006 0.000 2.492 241 L HA 0.158 4.500 4.340 0.003 0.000 0.223 241 L C 1.677 178.577 176.870 0.050 0.000 1.132 241 L CA 0.501 55.364 54.840 0.039 0.000 0.850 241 L CB -0.399 41.686 42.059 0.043 0.000 0.966 241 L HN 0.564 nan 8.230 nan 0.000 0.454 242 G N 0.739 109.562 108.800 0.039 0.000 2.176 242 G HA2 -0.267 3.695 3.960 0.003 0.000 0.252 242 G HA3 -0.267 3.695 3.960 0.003 0.000 0.252 242 G C 0.322 175.262 174.900 0.068 0.000 1.024 242 G CA 0.184 45.313 45.100 0.048 0.000 0.755 242 G HN 0.510 nan 8.290 nan 0.000 0.507 243 A N -0.471 122.396 122.820 0.079 0.000 2.340 243 A HA 0.730 5.052 4.320 0.003 0.000 0.268 243 A C 0.517 178.217 177.584 0.192 0.000 1.100 243 A CA -0.012 52.105 52.037 0.134 0.000 0.803 243 A CB 0.587 19.670 19.000 0.137 0.000 1.043 243 A HN 0.495 nan 8.150 nan 0.000 0.488 244 K N 1.582 122.085 120.400 0.171 0.000 2.159 244 K HA 0.364 4.686 4.320 0.003 0.000 0.266 244 K C -0.388 176.227 176.600 0.026 0.000 0.975 244 K CA -0.655 55.693 56.287 0.102 0.000 0.865 244 K CB 1.845 34.366 32.500 0.035 0.000 1.087 244 K HN 0.621 nan 8.250 nan 0.000 0.446 245 K N 3.318 123.639 120.400 -0.131 0.000 2.205 245 K HA 0.210 4.532 4.320 0.003 0.000 0.279 245 K C -0.430 175.956 176.600 -0.358 0.000 1.027 245 K CA -0.184 55.759 56.287 -0.574 0.000 0.932 245 K CB 0.728 32.905 32.500 -0.538 0.000 1.032 245 K HN 0.546 nan 8.250 nan 0.000 0.466 246 R N 2.134 122.395 120.500 -0.399 0.000 3.029 246 R HA 0.206 4.548 4.340 0.003 0.000 0.239 246 R C 1.049 177.167 176.300 -0.304 0.000 1.351 246 R CA -0.938 55.008 56.100 -0.257 0.000 1.052 246 R CB 0.245 30.448 30.300 -0.161 0.000 1.354 246 R HN 0.435 nan 8.270 nan 0.000 0.499 247 L N 0.419 121.451 121.223 -0.318 0.000 1.990 247 L HA -0.133 4.208 4.340 0.003 0.000 0.213 247 L C 1.173 177.695 176.870 -0.580 0.000 1.072 247 L CA 2.077 56.590 54.840 -0.545 0.000 0.755 247 L CB -0.289 41.292 42.059 -0.796 0.000 0.889 247 L HN 0.633 nan 8.230 nan 0.000 0.432 248 F N -1.236 118.686 119.950 -0.047 0.000 2.682 248 F HA 0.225 4.754 4.527 0.003 0.000 0.308 248 F C 0.298 176.131 175.800 0.054 0.000 1.093 248 F CA -0.371 57.645 58.000 0.026 0.000 1.244 248 F CB 0.338 39.373 39.000 0.058 0.000 1.052 248 F HN 0.241 nan 8.300 nan 0.000 0.573 249 D N -2.028 118.380 120.400 0.012 0.000 2.692 249 D HA 0.198 4.840 4.640 0.003 0.000 0.303 249 D C -1.537 174.579 176.300 -0.307 0.000 1.278 249 D CA -0.663 53.234 54.000 -0.172 0.000 0.852 249 D CB 1.019 41.787 40.800 -0.053 0.000 1.375 249 D HN -0.157 nan 8.370 nan 0.000 0.453 250 Y N -0.793 119.369 120.300 -0.229 0.000 2.429 250 Y HA 0.552 5.104 4.550 0.003 0.000 0.342 250 Y C 0.224 176.088 175.900 -0.061 0.000 1.004 250 Y CA -0.776 57.255 58.100 -0.115 0.000 1.075 250 Y CB 2.287 40.684 38.460 -0.104 0.000 1.214 250 Y HN 0.460 nan 8.280 nan 0.000 0.455 251 V N 0.883 120.872 119.914 0.125 0.000 3.040 251 V HA 0.956 5.078 4.120 0.003 0.000 0.312 251 V C -0.797 175.360 176.094 0.105 0.000 1.115 251 V CA -1.120 61.237 62.300 0.095 0.000 0.998 251 V CB 1.298 33.148 31.823 0.045 0.000 1.042 251 V HN 0.633 nan 8.190 nan 0.000 0.433 252 V N -0.386 119.583 119.914 0.092 0.000 3.046 252 V HA 0.657 4.779 4.120 0.003 0.000 0.316 252 V C -0.095 176.033 176.094 0.057 0.000 1.104 252 V CA -1.249 61.098 62.300 0.078 0.000 1.006 252 V CB 1.552 33.427 31.823 0.086 0.000 1.058 252 V HN 0.964 nan 8.190 nan 0.000 0.440 253 K N 0.682 121.112 120.400 0.050 0.000 2.448 253 K HA 0.174 4.496 4.320 0.003 0.000 0.278 253 K C 0.828 177.454 176.600 0.044 0.000 1.009 253 K CA 0.110 56.422 56.287 0.042 0.000 0.995 253 K CB 0.575 33.099 32.500 0.040 0.000 0.917 253 K HN 0.830 nan 8.250 nan 0.000 0.481 254 c N 2.446 121.067 118.600 0.034 0.000 2.422 254 c HA -0.128 4.444 4.570 0.003 0.000 0.279 254 c C 2.337 176.463 174.090 0.060 0.000 1.305 254 c CA 0.905 57.247 56.329 0.022 0.000 1.757 254 c CB -1.163 41.339 42.510 -0.014 0.000 1.962 254 c HN 0.953 nan 8.230 nan 0.000 0.499 255 N N 1.697 120.447 118.700 0.083 0.000 2.289 255 N HA -0.184 4.558 4.740 0.003 0.000 0.184 255 N C 1.131 176.697 175.510 0.094 0.000 1.016 255 N CA 1.490 54.609 53.050 0.115 0.000 0.872 255 N CB -0.683 37.855 38.487 0.085 0.000 0.973 255 N HN 0.642 nan 8.380 nan 0.000 0.433 256 E N -0.015 120.226 120.200 0.069 0.000 2.435 256 E HA 0.074 4.426 4.350 0.003 0.000 0.195 256 E C 1.971 178.604 176.600 0.054 0.000 1.029 256 E CA 0.368 56.802 56.400 0.057 0.000 0.865 256 E CB -0.141 29.590 29.700 0.052 0.000 0.833 256 E HN 0.537 nan 8.360 nan 0.000 0.510 257 G N 2.757 111.588 108.800 0.052 0.000 2.514 257 G HA2 -0.233 3.729 3.960 0.003 0.000 0.217 257 G HA3 -0.233 3.729 3.960 0.003 0.000 0.217 257 G C -0.763 174.138 174.900 0.001 0.000 1.198 257 G CA 0.622 45.734 45.100 0.021 0.000 0.780 257 G HN 0.234 nan 8.290 nan 0.000 0.565 258 P HA -0.020 nan 4.420 nan 0.000 0.221 258 P C 1.670 178.975 177.300 0.009 0.000 1.145 258 P CA 1.863 64.984 63.100 0.036 0.000 0.795 258 P CB -0.118 31.641 31.700 0.097 0.000 0.775 259 T N -4.621 109.945 114.554 0.020 0.000 3.145 259 T HA 0.248 4.599 4.350 0.003 0.000 0.255 259 T C 0.581 175.298 174.700 0.029 0.000 1.039 259 T CA -0.264 61.848 62.100 0.019 0.000 0.928 259 T CB -0.640 68.241 68.868 0.022 0.000 1.029 259 T HN -0.077 nan 8.240 nan 0.000 0.554 260 L N 2.911 124.153 121.223 0.031 0.000 2.483 260 L HA 0.298 4.640 4.340 0.003 0.000 0.275 260 L C -1.650 175.278 176.870 0.098 0.000 1.220 260 L CA -1.838 53.049 54.840 0.078 0.000 0.833 260 L CB 0.091 42.219 42.059 0.116 0.000 1.102 260 L HN 0.096 nan 8.230 nan 0.000 0.490 261 P HA 0.111 nan 4.420 nan 0.000 0.274 261 P C -1.120 176.286 177.300 0.177 0.000 1.246 261 P CA -0.610 62.554 63.100 0.108 0.000 0.795 261 P CB 0.587 32.328 31.700 0.068 0.000 1.006 262 D N 0.295 120.765 120.400 0.117 0.000 2.378 262 D HA 0.227 4.869 4.640 0.003 0.000 0.238 262 D C 0.249 176.597 176.300 0.081 0.000 1.180 262 D CA 0.607 54.688 54.000 0.136 0.000 0.895 262 D CB 0.174 41.013 40.800 0.065 0.000 1.192 262 D HN 0.242 nan 8.370 nan 0.000 0.438 263 I N 0.673 121.281 120.570 0.064 0.000 2.498 263 I HA 0.218 4.390 4.170 0.003 0.000 0.290 263 I C -0.350 175.639 176.117 -0.214 0.000 1.032 263 I CA -0.538 60.667 61.300 -0.159 0.000 1.073 263 I CB 1.778 39.613 38.000 -0.275 0.000 1.251 263 I HN 0.049 nan 8.210 nan 0.000 0.426 264 S N 5.130 120.594 115.700 -0.392 0.000 2.513 264 S HA 0.706 5.178 4.470 0.003 0.000 0.299 264 S C -0.934 173.322 174.600 -0.573 0.000 1.087 264 S CA -0.514 57.520 58.200 -0.276 0.000 1.012 264 S CB 1.380 64.494 63.200 -0.144 0.000 1.044 264 S HN 0.289 nan 8.310 nan 0.000 0.485 265 F N 1.819 121.803 119.950 0.056 0.000 2.477 265 F HA 0.306 4.835 4.527 0.003 0.000 0.335 265 F C 0.184 176.052 175.800 0.113 0.000 1.130 265 F CA -0.772 57.223 58.000 -0.008 0.000 0.948 265 F CB 1.016 39.983 39.000 -0.055 0.000 1.154 265 F HN 0.555 nan 8.300 nan 0.000 0.439 266 H N 5.217 124.327 119.070 0.067 0.000 2.761 266 H HA 0.538 5.096 4.556 0.003 0.000 0.284 266 H C -1.249 174.132 175.328 0.087 0.000 1.105 266 H CA -0.648 55.437 56.048 0.061 0.000 1.352 266 H CB 0.241 29.996 29.762 -0.012 0.000 1.423 266 H HN 0.601 nan 8.280 nan 0.000 0.464 267 L N 3.859 125.330 121.223 0.413 0.000 2.372 267 L HA 0.321 4.663 4.340 0.003 0.000 0.274 267 L C 0.972 178.007 176.870 0.275 0.000 0.988 267 L CA -0.655 54.322 54.840 0.228 0.000 0.833 267 L CB 1.952 44.090 42.059 0.133 0.000 1.236 267 L HN 0.875 nan 8.230 nan 0.000 0.410 268 G N 1.983 110.847 108.800 0.106 0.000 2.323 268 G HA2 -0.094 3.868 3.960 0.003 0.000 0.292 268 G HA3 -0.094 3.868 3.960 0.003 0.000 0.292 268 G C 0.941 175.929 174.900 0.146 0.000 1.040 268 G CA 0.698 45.867 45.100 0.116 0.000 0.942 268 G HN 1.416 nan 8.290 nan 0.000 0.506 269 G N -1.974 106.929 108.800 0.171 0.000 2.162 269 G HA2 -0.166 3.796 3.960 0.003 0.000 0.260 269 G HA3 -0.166 3.796 3.960 0.003 0.000 0.260 269 G C 0.253 175.239 174.900 0.144 0.000 0.976 269 G CA 1.292 46.537 45.100 0.241 0.000 0.655 269 G HN 1.130 nan 8.290 nan 0.000 0.533 270 K N 0.497 120.977 120.400 0.134 0.000 2.375 270 K HA 0.631 4.953 4.320 0.003 0.000 0.249 270 K C -0.304 176.184 176.600 -0.187 0.000 0.942 270 K CA -0.806 55.376 56.287 -0.176 0.000 0.806 270 K CB 1.269 33.509 32.500 -0.434 0.000 1.227 270 K HN 0.125 nan 8.250 nan 0.000 0.430 271 E N 2.032 122.006 120.200 -0.376 0.000 2.227 271 E HA 0.186 4.538 4.350 0.003 0.000 0.282 271 E C -0.718 175.635 176.600 -0.412 0.000 1.015 271 E CA -0.331 55.901 56.400 -0.280 0.000 0.823 271 E CB 0.879 30.422 29.700 -0.261 0.000 1.081 271 E HN 0.390 nan 8.360 nan 0.000 0.396 272 Y N 0.908 121.187 120.300 -0.034 0.000 2.402 272 Y HA 0.214 4.766 4.550 0.003 0.000 0.332 272 Y C 0.286 176.325 175.900 0.232 0.000 0.960 272 Y CA -0.443 57.611 58.100 -0.076 0.000 1.228 272 Y CB 1.563 39.866 38.460 -0.262 0.000 1.120 272 Y HN 0.137 nan 8.280 nan 0.000 0.491 273 T N 5.436 120.200 114.554 0.350 0.000 2.797 273 T HA 0.579 4.931 4.350 0.003 0.000 0.279 273 T C -0.383 174.495 174.700 0.296 0.000 0.991 273 T CA -0.655 61.600 62.100 0.259 0.000 0.979 273 T CB 0.584 69.518 68.868 0.111 0.000 0.943 273 T HN 0.355 nan 8.240 nan 0.000 0.444 274 L N 3.420 124.822 121.223 0.298 0.000 2.329 274 L HA 0.570 4.912 4.340 0.003 0.000 0.279 274 L C 1.097 178.119 176.870 0.253 0.000 1.014 274 L CA -1.029 53.974 54.840 0.272 0.000 0.814 274 L CB 1.834 44.138 42.059 0.408 0.000 1.257 274 L HN 0.714 nan 8.230 nan 0.000 0.424 275 T N -2.319 112.322 114.554 0.144 0.000 2.881 275 T HA 0.160 4.512 4.350 0.003 0.000 0.278 275 T C 1.269 175.916 174.700 -0.089 0.000 0.982 275 T CA -0.120 62.024 62.100 0.073 0.000 0.989 275 T CB 1.482 70.352 68.868 0.002 0.000 1.058 275 T HN 0.686 nan 8.240 nan 0.000 0.529 276 S N 0.779 116.314 115.700 -0.275 0.000 2.387 276 S HA -0.151 4.320 4.470 0.003 0.000 0.230 276 S C 2.382 176.649 174.600 -0.555 0.000 1.035 276 S CA 0.864 58.603 58.200 -0.767 0.000 1.014 276 S CB -1.320 61.638 63.200 -0.404 0.000 0.836 276 S HN 1.071 nan 8.310 nan 0.000 0.466 277 A N 2.175 124.839 122.820 -0.260 0.000 2.019 277 A HA -0.115 4.207 4.320 0.003 0.000 0.219 277 A C 1.859 179.340 177.584 -0.172 0.000 1.164 277 A CA 1.576 53.508 52.037 -0.175 0.000 0.644 277 A CB -0.602 18.345 19.000 -0.089 0.000 0.805 277 A HN 0.539 nan 8.150 nan 0.000 0.449 278 D N -1.621 118.693 120.400 -0.143 0.000 2.234 278 D HA -0.050 4.592 4.640 0.003 0.000 0.205 278 D C 1.196 177.501 176.300 0.008 0.000 0.962 278 D CA 1.518 55.487 54.000 -0.052 0.000 0.855 278 D CB -0.132 40.687 40.800 0.033 0.000 0.951 278 D HN 0.854 nan 8.370 nan 0.000 0.500 279 Y N -1.315 118.976 120.300 -0.015 0.000 2.527 279 Y HA 0.431 4.983 4.550 0.003 0.000 0.247 279 Y C -0.036 175.846 175.900 -0.029 0.000 1.138 279 Y CA -0.624 57.480 58.100 0.007 0.000 1.228 279 Y CB 0.076 38.602 38.460 0.110 0.000 1.252 279 Y HN -0.366 nan 8.280 nan 0.000 0.531 280 V N 1.957 121.721 119.914 -0.250 0.000 2.435 280 V HA 0.229 4.351 4.120 0.003 0.000 0.290 280 V C -0.700 175.299 176.094 -0.157 0.000 1.030 280 V CA -0.703 61.526 62.300 -0.119 0.000 0.881 280 V CB 1.051 32.778 31.823 -0.160 0.000 0.983 280 V HN 0.150 nan 8.190 nan 0.000 0.445 281 F N 3.047 123.015 119.950 0.030 0.000 2.566 281 F HA 0.284 4.813 4.527 0.003 0.000 0.349 281 F C 0.842 176.618 175.800 -0.040 0.000 1.245 281 F CA -0.075 57.932 58.000 0.013 0.000 1.169 281 F CB 0.511 39.536 39.000 0.041 0.000 1.470 281 F HN 0.480 nan 8.300 nan 0.000 0.634 282 Q N 2.788 122.600 119.800 0.021 0.000 2.452 282 Q HA 0.112 4.454 4.340 0.003 0.000 0.230 282 Q C 0.214 176.132 176.000 -0.137 0.000 1.180 282 Q CA 0.415 56.162 55.803 -0.093 0.000 0.914 282 Q CB 0.185 28.838 28.738 -0.142 0.000 1.408 282 Q HN 0.597 nan 8.270 nan 0.000 0.520 283 E N 1.196 121.329 120.200 -0.112 0.000 2.548 283 E HA 0.244 4.596 4.350 0.003 0.000 0.206 283 E C -0.770 175.740 176.600 -0.149 0.000 1.005 283 E CA -0.196 56.149 56.400 -0.091 0.000 0.951 283 E CB 0.802 30.491 29.700 -0.020 0.000 1.035 283 E HN 0.481 nan 8.360 nan 0.000 0.470 284 S N -1.168 114.355 115.700 -0.295 0.000 2.727 284 S HA 0.136 4.608 4.470 0.003 0.000 0.275 284 S C -1.751 172.595 174.600 -0.424 0.000 0.995 284 S CA -0.651 57.393 58.200 -0.260 0.000 0.893 284 S CB -0.012 63.136 63.200 -0.088 0.000 1.135 284 S HN 0.174 nan 8.310 nan 0.000 0.460 285 Y N 1.194 121.504 120.300 0.016 0.000 2.660 285 Y HA 0.458 5.010 4.550 0.003 0.000 0.254 285 Y C 1.153 177.061 175.900 0.013 0.000 1.176 285 Y CA -0.130 57.977 58.100 0.012 0.000 1.195 285 Y CB 0.816 39.281 38.460 0.008 0.000 1.190 285 Y HN 0.508 nan 8.280 nan 0.000 0.535 286 S N 0.461 116.222 115.700 0.101 0.000 2.548 286 S HA 0.084 4.556 4.470 0.003 0.000 0.277 286 S C 1.453 176.086 174.600 0.056 0.000 1.315 286 S CA 0.178 58.421 58.200 0.072 0.000 1.050 286 S CB 0.665 63.893 63.200 0.045 0.000 0.918 286 S HN 0.493 nan 8.310 nan 0.000 0.497 287 S N 4.233 119.963 115.700 0.051 0.000 2.474 287 S HA -0.007 4.465 4.470 0.003 0.000 0.235 287 S C 1.153 175.771 174.600 0.030 0.000 0.997 287 S CA 0.568 58.792 58.200 0.040 0.000 0.949 287 S CB -0.270 62.951 63.200 0.035 0.000 0.766 287 S HN 0.799 nan 8.310 nan 0.000 0.517 288 K N 0.626 121.042 120.400 0.028 0.000 2.426 288 K HA 0.224 4.546 4.320 0.003 0.000 0.193 288 K C 0.171 176.781 176.600 0.017 0.000 1.028 288 K CA 0.365 56.664 56.287 0.021 0.000 1.047 288 K CB 0.186 32.697 32.500 0.019 0.000 0.821 288 K HN 0.329 nan 8.250 nan 0.000 0.513 289 K N 0.904 121.315 120.400 0.018 0.000 2.208 289 K HA 0.439 4.761 4.320 0.003 0.000 0.247 289 K C -0.792 175.817 176.600 0.015 0.000 0.953 289 K CA -0.614 55.681 56.287 0.012 0.000 0.837 289 K CB 1.837 34.340 32.500 0.006 0.000 1.131 289 K HN -0.126 nan 8.250 nan 0.000 0.431 290 L N 1.505 122.736 121.223 0.014 0.000 2.307 290 L HA 0.456 4.798 4.340 0.003 0.000 0.284 290 L C -0.812 176.073 176.870 0.025 0.000 1.023 290 L CA -0.943 53.910 54.840 0.021 0.000 0.810 290 L CB 1.609 43.678 42.059 0.017 0.000 1.231 290 L HN 0.596 nan 8.230 nan 0.000 0.423 291 c N 1.439 120.063 118.600 0.041 0.000 2.345 291 c HA 0.485 5.057 4.570 0.003 0.000 0.323 291 c C 0.642 174.792 174.090 0.101 0.000 1.276 291 c CA -0.490 55.876 56.329 0.061 0.000 1.543 291 c CB 1.453 43.991 42.510 0.046 0.000 2.211 291 c HN 0.748 nan 8.230 nan 0.000 0.493 292 T N 4.895 119.529 114.554 0.132 0.000 2.913 292 T HA 0.375 4.727 4.350 0.003 0.000 0.297 292 T C -0.047 174.834 174.700 0.302 0.000 1.029 292 T CA -0.138 62.057 62.100 0.158 0.000 1.104 292 T CB 0.383 69.296 68.868 0.075 0.000 0.964 292 T HN 0.395 nan 8.240 nan 0.000 0.532 293 L N 1.848 123.209 121.223 0.230 0.000 2.325 293 L HA 0.513 4.855 4.340 0.003 0.000 0.279 293 L C 1.005 178.043 176.870 0.280 0.000 1.054 293 L CA -1.038 53.969 54.840 0.278 0.000 0.804 293 L CB 1.037 43.229 42.059 0.221 0.000 1.200 293 L HN 0.747 nan 8.230 nan 0.000 0.436 294 A N 5.239 128.293 122.820 0.390 0.000 2.648 294 A HA 0.453 4.775 4.320 0.003 0.000 0.269 294 A C 0.222 178.074 177.584 0.448 0.000 1.392 294 A CA 0.094 52.434 52.037 0.504 0.000 1.019 294 A CB -0.856 18.419 19.000 0.459 0.000 1.009 294 A HN 0.584 nan 8.150 nan 0.000 0.565 295 I N 0.134 120.865 120.570 0.267 0.000 2.512 295 I HA 0.369 4.541 4.170 0.003 0.000 0.287 295 I C -0.648 175.527 176.117 0.096 0.000 1.069 295 I CA -0.439 61.007 61.300 0.243 0.000 1.056 295 I CB 1.656 39.728 38.000 0.119 0.000 1.229 295 I HN 0.283 nan 8.210 nan 0.000 0.429 296 H N 3.345 122.482 119.070 0.112 0.000 2.834 296 H HA 0.658 5.216 4.556 0.003 0.000 0.369 296 H C -0.577 174.821 175.328 0.115 0.000 1.174 296 H CA -0.980 55.147 56.048 0.131 0.000 1.165 296 H CB 2.538 32.373 29.762 0.122 0.000 1.820 296 H HN 0.662 nan 8.280 nan 0.000 0.558 297 A N 1.760 124.732 122.820 0.253 0.000 2.328 297 A HA 0.504 4.825 4.320 0.003 0.000 0.284 297 A C -0.343 177.324 177.584 0.137 0.000 1.160 297 A CA -0.217 51.900 52.037 0.133 0.000 0.818 297 A CB 0.168 19.256 19.000 0.147 0.000 1.087 297 A HN 0.604 nan 8.150 nan 0.000 0.504 298 M N 2.716 122.353 119.600 0.060 0.000 2.221 298 M HA 0.228 4.710 4.480 0.003 0.000 0.259 298 M C -1.892 174.417 176.300 0.015 0.000 1.001 298 M CA -0.068 55.274 55.300 0.070 0.000 1.009 298 M CB 1.849 34.512 32.600 0.105 0.000 1.939 298 M HN 0.644 nan 8.290 nan 0.000 0.477 299 D N 5.880 126.292 120.400 0.020 0.000 2.393 299 D HA 0.301 4.943 4.640 0.003 0.000 0.232 299 D C -0.358 175.953 176.300 0.019 0.000 1.192 299 D CA 0.200 54.200 54.000 0.001 0.000 0.882 299 D CB 0.737 41.539 40.800 0.003 0.000 1.038 299 D HN 0.550 nan 8.370 nan 0.000 0.499 300 I N 5.054 125.633 120.570 0.016 0.000 2.337 300 I HA 0.109 4.281 4.170 0.003 0.000 0.291 300 I C -1.782 174.349 176.117 0.023 0.000 1.046 300 I CA -1.593 59.726 61.300 0.032 0.000 1.324 300 I CB 0.920 38.945 38.000 0.043 0.000 1.409 300 I HN 0.035 nan 8.210 nan 0.000 0.494 301 P HA 0.252 nan 4.420 nan 0.000 0.274 301 P C -2.605 174.704 177.300 0.014 0.000 1.237 301 P CA -1.591 61.519 63.100 0.016 0.000 0.793 301 P CB -0.158 31.550 31.700 0.014 0.000 0.977 302 P HA 0.048 nan 4.420 nan 0.000 0.269 302 P C -1.446 175.856 177.300 0.004 0.000 1.217 302 P CA -0.529 62.575 63.100 0.008 0.000 0.783 302 P CB -0.757 30.946 31.700 0.005 0.000 0.898 303 P HA -0.003 nan 4.420 nan 0.000 0.245 303 P C 1.024 178.327 177.300 0.005 0.000 1.203 303 P CA 0.938 64.037 63.100 -0.001 0.000 0.792 303 P CB -0.055 31.640 31.700 -0.009 0.000 0.997 304 T N -0.605 113.956 114.554 0.012 0.000 2.708 304 T HA 0.029 4.381 4.350 0.003 0.000 0.266 304 T C 1.254 175.974 174.700 0.034 0.000 1.037 304 T CA 1.655 63.769 62.100 0.024 0.000 1.146 304 T CB -0.661 68.229 68.868 0.037 0.000 0.865 304 T HN 0.236 nan 8.240 nan 0.000 0.435 305 G N 1.124 109.943 108.800 0.031 0.000 2.613 305 G HA2 0.544 4.506 3.960 0.003 0.000 0.303 305 G HA3 0.544 4.506 3.960 0.003 0.000 0.303 305 G C -2.874 172.040 174.900 0.023 0.000 1.312 305 G CA -1.558 43.562 45.100 0.032 0.000 1.036 305 G HN 0.051 nan 8.290 nan 0.000 0.513 306 P HA 0.274 nan 4.420 nan 0.000 0.265 306 P C -0.264 177.060 177.300 0.039 0.000 1.193 306 P CA 0.418 63.527 63.100 0.014 0.000 0.765 306 P CB 1.201 32.904 31.700 0.005 0.000 0.823 307 T N 2.169 116.743 114.554 0.033 0.000 2.885 307 T HA 0.450 4.802 4.350 0.003 0.000 0.322 307 T C -1.516 173.233 174.700 0.082 0.000 1.387 307 T CA -0.627 61.536 62.100 0.104 0.000 1.041 307 T CB 0.288 69.222 68.868 0.110 0.000 1.287 307 T HN 0.083 nan 8.240 nan 0.000 0.491 308 W N 2.067 123.388 121.300 0.035 0.000 2.161 308 W HA 0.651 5.313 4.660 0.003 0.000 0.344 308 W C 0.416 176.939 176.519 0.008 0.000 1.262 308 W CA -0.252 57.112 57.345 0.031 0.000 1.270 308 W CB 0.538 30.015 29.460 0.028 0.000 1.126 308 W HN 0.822 nan 8.180 nan 0.000 0.598 309 A N 2.640 125.601 122.820 0.236 0.000 2.356 309 A HA 0.760 5.081 4.320 0.003 0.000 0.310 309 A C -1.448 176.173 177.584 0.061 0.000 1.075 309 A CA -0.846 51.269 52.037 0.129 0.000 0.746 309 A CB 0.662 19.735 19.000 0.121 0.000 1.221 309 A HN 0.628 nan 8.150 nan 0.000 0.443 310 L N 3.691 124.873 121.223 -0.068 0.000 2.272 310 L HA 0.538 4.880 4.340 0.003 0.000 0.284 310 L C 0.930 177.787 176.870 -0.023 0.000 1.045 310 L CA -0.300 54.412 54.840 -0.212 0.000 0.842 310 L CB 0.972 42.617 42.059 -0.690 0.000 1.224 310 L HN 0.890 nan 8.230 nan 0.000 0.430 311 G N 1.059 109.908 108.800 0.081 0.000 2.940 311 G HA2 0.480 4.442 3.960 0.003 0.000 0.164 311 G HA3 0.480 4.442 3.960 0.003 0.000 0.164 311 G C 0.943 175.954 174.900 0.185 0.000 1.326 311 G CA 0.269 45.441 45.100 0.120 0.000 1.020 311 G HN 0.540 nan 8.290 nan 0.000 0.586 312 A N -1.007 121.938 122.820 0.207 0.000 1.940 312 A HA -0.028 4.294 4.320 0.003 0.000 0.219 312 A C 2.412 180.135 177.584 0.231 0.000 1.176 312 A CA 2.732 54.932 52.037 0.273 0.000 0.631 312 A CB -1.253 17.896 19.000 0.249 0.000 0.814 312 A HN 0.536 nan 8.150 nan 0.000 0.446 313 T N -1.015 113.687 114.554 0.246 0.000 2.699 313 T HA -0.193 4.159 4.350 0.003 0.000 0.268 313 T C 1.601 176.422 174.700 0.202 0.000 1.036 313 T CA 1.746 63.987 62.100 0.236 0.000 1.147 313 T CB -0.372 68.687 68.868 0.319 0.000 0.862 313 T HN 0.500 nan 8.240 nan 0.000 0.446 314 F N 0.971 120.957 119.950 0.059 0.000 2.149 314 F HA 0.198 4.727 4.527 0.003 0.000 0.294 314 F C 1.962 177.787 175.800 0.043 0.000 1.095 314 F CA 0.617 58.629 58.000 0.021 0.000 1.276 314 F CB -0.196 38.728 39.000 -0.128 0.000 1.023 314 F HN 0.028 nan 8.300 nan 0.000 0.480 315 I N -0.009 120.674 120.570 0.188 0.000 2.394 315 I HA -0.255 3.917 4.170 0.003 0.000 0.251 315 I C 2.396 178.488 176.117 -0.040 0.000 1.136 315 I CA 0.950 62.284 61.300 0.057 0.000 1.425 315 I CB -0.483 37.452 38.000 -0.109 0.000 1.079 315 I HN 0.060 nan 8.210 nan 0.000 0.425 316 R N 0.815 121.306 120.500 -0.016 0.000 2.117 316 R HA -0.241 4.100 4.340 0.003 0.000 0.243 316 R C 2.272 178.488 176.300 -0.140 0.000 1.143 316 R CA 1.659 57.725 56.100 -0.056 0.000 0.968 316 R CB -0.212 30.083 30.300 -0.008 0.000 0.863 316 R HN 0.228 nan 8.270 nan 0.000 0.444 317 K N -0.427 119.789 120.400 -0.306 0.000 2.137 317 K HA 0.013 4.335 4.320 0.003 0.000 0.202 317 K C -0.294 175.816 176.600 -0.817 0.000 1.052 317 K CA 0.791 56.694 56.287 -0.639 0.000 0.961 317 K CB 0.368 32.289 32.500 -0.965 0.000 0.741 317 K HN -0.085 nan 8.250 nan 0.000 0.452 318 F N 0.906 120.752 119.950 -0.175 0.000 2.382 318 F HA 0.229 4.758 4.527 0.003 0.000 0.361 318 F C -0.577 175.318 175.800 0.158 0.000 1.109 318 F CA -1.413 56.569 58.000 -0.030 0.000 1.031 318 F CB 0.666 39.518 39.000 -0.246 0.000 1.234 318 F HN -0.118 nan 8.300 nan 0.000 0.445 319 Y N 2.879 123.341 120.300 0.269 0.000 2.810 319 Y HA 0.090 4.642 4.550 0.003 0.000 0.332 319 Y C 0.231 176.307 175.900 0.293 0.000 1.243 319 Y CA 0.507 58.770 58.100 0.272 0.000 1.537 319 Y CB 0.336 38.956 38.460 0.267 0.000 1.265 319 Y HN 0.542 nan 8.280 nan 0.000 0.572 320 T N 7.254 121.753 114.554 -0.092 0.000 2.812 320 T HA 0.230 4.582 4.350 0.003 0.000 0.282 320 T C -1.025 173.377 174.700 -0.498 0.000 0.990 320 T CA -0.877 61.071 62.100 -0.254 0.000 0.960 320 T CB 1.083 69.746 68.868 -0.343 0.000 0.948 320 T HN 0.639 nan 8.240 nan 0.000 0.438 321 E N 2.826 122.633 120.200 -0.657 0.000 2.158 321 E HA 0.454 4.806 4.350 0.003 0.000 0.271 321 E C -1.329 174.684 176.600 -0.979 0.000 0.911 321 E CA -0.748 55.242 56.400 -0.683 0.000 0.767 321 E CB 0.759 29.980 29.700 -0.797 0.000 1.120 321 E HN 0.439 nan 8.360 nan 0.000 0.405 322 F N 3.136 122.565 119.950 -0.870 0.000 2.385 322 F HA 0.219 4.747 4.527 0.002 0.000 0.360 322 F C 0.227 175.543 175.800 -0.806 0.000 1.122 322 F CA -0.796 56.466 58.000 -1.231 0.000 1.090 322 F CB 1.158 38.745 39.000 -2.354 0.000 1.150 322 F HN 0.325 nan 8.300 nan 0.000 0.472 323 D N 3.557 123.879 120.400 -0.129 0.000 2.427 323 D HA 0.240 4.882 4.640 0.003 0.000 0.226 323 D C 0.975 177.438 176.300 0.272 0.000 1.076 323 D CA -0.256 53.756 54.000 0.020 0.000 0.849 323 D CB 0.839 41.602 40.800 -0.061 0.000 1.052 323 D HN 0.406 nan 8.370 nan 0.000 0.515 324 R N 2.730 123.400 120.500 0.283 0.000 2.127 324 R HA -0.035 4.307 4.340 0.003 0.000 0.217 324 R C 1.727 178.146 176.300 0.198 0.000 1.074 324 R CA 0.408 56.692 56.100 0.308 0.000 0.991 324 R CB 0.011 30.523 30.300 0.353 0.000 0.895 324 R HN 0.308 nan 8.270 nan 0.000 0.450 325 R N 1.731 122.318 120.500 0.144 0.000 2.083 325 R HA -0.110 4.232 4.340 0.003 0.000 0.237 325 R C 0.770 177.098 176.300 0.047 0.000 1.137 325 R CA 2.114 58.264 56.100 0.083 0.000 0.951 325 R CB -0.465 29.866 30.300 0.051 0.000 0.851 325 R HN 0.258 nan 8.270 nan 0.000 0.434 326 N N 0.200 118.913 118.700 0.022 0.000 2.203 326 N HA 0.126 4.868 4.740 0.003 0.000 0.207 326 N C -0.842 174.673 175.510 0.008 0.000 1.130 326 N CA 0.003 53.042 53.050 -0.018 0.000 0.861 326 N CB 0.379 38.807 38.487 -0.098 0.000 1.005 326 N HN 0.177 nan 8.380 nan 0.000 0.507 327 N N 1.942 120.683 118.700 0.068 0.000 2.669 327 N HA -0.197 4.545 4.740 0.003 0.000 0.266 327 N C -0.844 174.718 175.510 0.087 0.000 1.024 327 N CA 1.002 54.100 53.050 0.079 0.000 0.766 327 N CB -0.699 37.784 38.487 -0.006 0.000 0.898 327 N HN 0.613 nan 8.380 nan 0.000 0.548 328 R N -1.088 119.500 120.500 0.146 0.000 2.764 328 R HA 0.743 5.085 4.340 0.003 0.000 0.270 328 R C -1.039 175.333 176.300 0.120 0.000 1.014 328 R CA -0.886 55.282 56.100 0.114 0.000 0.904 328 R CB 1.310 31.625 30.300 0.026 0.000 1.236 328 R HN 0.027 nan 8.270 nan 0.000 0.466 329 I N 0.624 121.185 120.570 -0.015 0.000 2.474 329 I HA 0.503 4.675 4.170 0.003 0.000 0.294 329 I C -0.026 175.819 176.117 -0.452 0.000 1.005 329 I CA -0.975 60.098 61.300 -0.377 0.000 1.113 329 I CB 2.394 40.060 38.000 -0.556 0.000 1.289 329 I HN 0.866 nan 8.210 nan 0.000 0.436 330 G N 5.033 113.416 108.800 -0.696 0.000 2.416 330 G HA2 0.729 4.691 3.960 0.003 0.000 0.329 330 G HA3 0.729 4.691 3.960 0.003 0.000 0.329 330 G C -1.323 173.144 174.900 -0.723 0.000 1.173 330 G CA -0.319 44.263 45.100 -0.863 0.000 0.929 330 G HN 0.370 nan 8.290 nan 0.000 0.475 331 F N 0.692 120.630 119.950 -0.020 0.000 2.532 331 F HA 0.723 5.253 4.527 0.003 0.000 0.321 331 F C 0.494 176.424 175.800 0.217 0.000 1.089 331 F CA -0.671 57.410 58.000 0.135 0.000 0.926 331 F CB 2.795 41.770 39.000 -0.042 0.000 1.168 331 F HN 0.683 nan 8.300 nan 0.000 0.459 332 A N 2.859 125.892 122.820 0.355 0.000 2.515 332 A HA 0.623 4.944 4.320 0.003 0.000 0.296 332 A C -1.513 176.268 177.584 0.328 0.000 1.094 332 A CA -0.787 51.285 52.037 0.059 0.000 0.718 332 A CB 1.596 20.122 19.000 -0.789 0.000 1.307 332 A HN 0.822 nan 8.150 nan 0.000 0.408 333 L N 2.102 123.496 121.223 0.284 0.000 2.477 333 L HA 0.367 4.708 4.340 0.003 0.000 0.272 333 L C 0.900 177.869 176.870 0.165 0.000 1.157 333 L CA -0.177 54.805 54.840 0.237 0.000 0.889 333 L CB 0.638 42.785 42.059 0.147 0.000 1.158 333 L HN 0.929 nan 8.230 nan 0.000 0.473 334 A N 6.571 129.480 122.820 0.150 0.000 2.445 334 A HA 0.466 4.788 4.320 0.003 0.000 0.242 334 A C 0.093 177.772 177.584 0.159 0.000 1.075 334 A CA -0.215 51.973 52.037 0.251 0.000 0.777 334 A CB 0.446 19.635 19.000 0.314 0.000 1.013 334 A HN 0.937 nan 8.150 nan 0.000 0.493 335 R N 0.000 120.604 120.500 0.174 0.000 2.786 335 R HA 0.000 4.342 4.340 0.003 0.000 0.208 335 R CA 0.000 56.167 56.100 0.111 0.000 0.921 335 R CB 0.000 30.301 30.300 0.002 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535