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 2je6_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHMSSTPSNQ NIIPIIKKES IVSLFEKGIR QDGRKLTDYR PLSITLDYAK DATA SEQUENCE KADGSALVKL GTTMVLAGTK LEIDKPYEDT PNQGNLIVNV ELLPLAYETF DATA SEQUENCE EPGPPDENAI ELARVVDRSL RDSKALDLTK LVIEPGKSVW TVWLDVYVLD DATA SEQUENCE YGGNVLDACT LASVAALYNT KVYKVEQHXX XISVNKNEVV GKLPLNYPVV DATA SEQUENCE TISVAKVDKY LVVDPDLDEE SIMDAKISFS YTPDLKIVGI QKSGKGSMSL DATA SEQUENCE QDIDQAENTA RSTAVKLLEE LKKHLGI 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -1 G C 0.000 174.964 174.900 0.106 0.000 0.946 -1 G CA 0.000 45.141 45.100 0.069 0.000 0.502 0 H N 0.611 119.678 119.070 -0.005 0.000 3.008 0 H HA 0.776 5.332 4.556 0.001 0.000 0.354 0 H C -1.163 174.161 175.328 -0.007 0.000 1.252 0 H CA -0.547 55.497 56.048 -0.006 0.000 1.117 0 H CB 2.365 32.123 29.762 -0.007 0.000 1.857 0 H HN 0.531 nan 8.280 nan 0.000 0.547 1 M N 1.344 120.873 119.600 -0.120 0.000 2.465 1 M HA 0.129 4.610 4.480 0.001 0.000 0.284 1 M C -0.884 175.421 176.300 0.007 0.000 1.212 1 M CA -0.595 54.697 55.300 -0.013 0.000 0.910 1 M CB 2.739 35.305 32.600 -0.057 0.000 1.725 1 M HN 0.411 nan 8.290 nan 0.000 0.477 2 S N 1.225 116.950 115.700 0.042 0.000 2.438 2 S HA 0.665 5.135 4.470 0.001 0.000 0.293 2 S C -0.849 173.754 174.600 0.006 0.000 1.141 2 S CA -0.332 57.889 58.200 0.035 0.000 1.080 2 S CB 0.652 63.876 63.200 0.041 0.000 0.978 2 S HN 0.601 nan 8.310 nan 0.000 0.479 3 S N 3.139 118.837 115.700 -0.003 0.000 2.532 3 S HA 0.436 4.906 4.470 0.001 0.000 0.301 3 S C -0.379 174.219 174.600 -0.003 0.000 1.083 3 S CA -0.783 57.412 58.200 -0.008 0.000 1.025 3 S CB 1.617 64.807 63.200 -0.018 0.000 1.056 3 S HN 0.771 nan 8.310 nan 0.000 0.494 4 T N 5.120 119.673 114.554 -0.002 0.000 2.866 4 T HA 0.181 4.531 4.350 0.001 0.000 0.293 4 T C -1.766 172.935 174.700 0.001 0.000 1.005 4 T CA -0.397 61.703 62.100 0.001 0.000 1.162 4 T CB -0.468 68.401 68.868 0.002 0.000 0.968 4 T HN 0.421 nan 8.240 nan 0.000 0.530 5 P HA 0.319 nan 4.420 nan 0.000 0.278 5 P C -0.347 176.959 177.300 0.010 0.000 1.258 5 P CA -0.789 62.314 63.100 0.005 0.000 0.811 5 P CB 0.617 32.320 31.700 0.005 0.000 1.063 6 S N -1.303 114.406 115.700 0.014 0.000 2.579 6 S HA 0.230 4.700 4.470 0.001 0.000 0.275 6 S C 0.753 175.368 174.600 0.024 0.000 1.345 6 S CA -0.398 57.813 58.200 0.018 0.000 1.031 6 S CB -1.111 62.102 63.200 0.022 0.000 0.892 6 S HN 0.741 nan 8.310 nan 0.000 0.529 7 N N 0.390 119.104 118.700 0.024 0.000 2.434 7 N HA 0.420 5.160 4.740 0.001 0.000 0.268 7 N C 0.776 176.314 175.510 0.047 0.000 1.256 7 N CA 0.059 53.127 53.050 0.030 0.000 0.914 7 N CB -0.441 38.061 38.487 0.026 0.000 1.088 7 N HN 1.011 nan 8.380 nan 0.000 0.478 8 Q N 0.352 120.189 119.800 0.062 0.000 2.246 8 Q HA 0.209 4.549 4.340 0.001 0.000 0.202 8 Q C 0.571 176.675 176.000 0.175 0.000 0.883 8 Q CA 0.406 56.285 55.803 0.126 0.000 0.952 8 Q CB -0.152 28.689 28.738 0.172 0.000 1.078 8 Q HN 0.823 nan 8.270 nan 0.000 0.493 9 N N -0.284 118.479 118.700 0.105 0.000 2.658 9 N HA 0.099 4.839 4.740 0.001 0.000 0.238 9 N C -0.946 174.599 175.510 0.058 0.000 1.495 9 N CA -0.442 52.671 53.050 0.105 0.000 0.883 9 N CB -0.106 38.460 38.487 0.131 0.000 1.463 9 N HN 0.535 nan 8.380 nan 0.000 0.531 10 I N 2.278 122.873 120.570 0.043 0.000 2.792 10 I HA 0.069 4.239 4.170 0.001 0.000 0.284 10 I C -0.097 176.033 176.117 0.023 0.000 1.166 10 I CA 0.086 61.402 61.300 0.028 0.000 1.375 10 I CB -0.069 37.944 38.000 0.020 0.000 1.421 10 I HN 0.355 nan 8.210 nan 0.000 0.544 11 I N 8.446 129.028 120.570 0.020 0.000 2.392 11 I HA 0.634 4.804 4.170 0.001 0.000 0.295 11 I C -2.369 173.752 176.117 0.006 0.000 0.985 11 I CA -2.242 59.067 61.300 0.014 0.000 1.221 11 I CB 1.503 39.512 38.000 0.016 0.000 1.366 11 I HN 0.374 nan 8.210 nan 0.000 0.467 12 P HA 0.201 nan 4.420 nan 0.000 0.271 12 P C 0.816 178.111 177.300 -0.007 0.000 1.216 12 P CA -0.142 62.956 63.100 -0.003 0.000 0.771 12 P CB 1.136 32.833 31.700 -0.005 0.000 0.864 13 I N 2.704 123.270 120.570 -0.006 0.000 2.182 13 I HA -0.342 3.829 4.170 0.001 0.000 0.248 13 I C 2.025 178.132 176.117 -0.017 0.000 1.073 13 I CA 1.911 63.205 61.300 -0.009 0.000 1.335 13 I CB -0.765 37.231 38.000 -0.007 0.000 1.031 13 I HN 0.333 nan 8.210 nan 0.000 0.420 14 I N -0.565 119.995 120.570 -0.017 0.000 2.394 14 I HA -0.198 3.972 4.170 0.001 0.000 0.251 14 I C 2.329 178.428 176.117 -0.030 0.000 1.136 14 I CA 1.282 62.569 61.300 -0.022 0.000 1.425 14 I CB -0.635 37.355 38.000 -0.017 0.000 1.079 14 I HN 0.070 nan 8.210 nan 0.000 0.425 15 K N 1.430 121.814 120.400 -0.027 0.000 2.116 15 K HA -0.056 4.265 4.320 0.001 0.000 0.203 15 K C 1.957 178.528 176.600 -0.048 0.000 1.052 15 K CA 1.201 57.468 56.287 -0.032 0.000 0.952 15 K CB -0.044 32.445 32.500 -0.019 0.000 0.729 15 K HN 0.319 nan 8.250 nan 0.000 0.446 16 K N 0.512 120.886 120.400 -0.044 0.000 2.063 16 K HA -0.184 4.137 4.320 0.001 0.000 0.208 16 K C 2.368 178.907 176.600 -0.100 0.000 1.048 16 K CA 1.975 58.226 56.287 -0.060 0.000 0.928 16 K CB -0.175 32.304 32.500 -0.035 0.000 0.713 16 K HN 0.297 nan 8.250 nan 0.000 0.442 17 E N 1.404 121.556 120.200 -0.081 0.000 2.110 17 E HA -0.174 4.177 4.350 0.001 0.000 0.193 17 E C 1.964 178.486 176.600 -0.131 0.000 0.988 17 E CA 1.894 58.237 56.400 -0.095 0.000 0.804 17 E CB -0.811 28.853 29.700 -0.060 0.000 0.745 17 E HN 0.369 nan 8.360 nan 0.000 0.458 18 S N 0.345 115.979 115.700 -0.111 0.000 2.355 18 S HA -0.051 4.419 4.470 0.001 0.000 0.222 18 S C 2.202 176.697 174.600 -0.175 0.000 1.031 18 S CA 1.169 59.300 58.200 -0.114 0.000 0.993 18 S CB -0.326 62.830 63.200 -0.074 0.000 0.859 18 S HN 0.532 nan 8.310 nan 0.000 0.453 19 I N 1.464 121.921 120.570 -0.188 0.000 2.194 19 I HA -0.149 4.022 4.170 0.001 0.000 0.246 19 I C 1.640 177.399 176.117 -0.596 0.000 1.093 19 I CA 1.106 62.259 61.300 -0.246 0.000 1.355 19 I CB -0.258 37.642 38.000 -0.167 0.000 1.046 19 I HN 0.153 nan 8.210 nan 0.000 0.413 20 V N 0.290 119.770 119.914 -0.723 0.000 3.647 20 V HA -0.022 4.098 4.120 0.001 0.000 0.279 20 V C 2.127 177.766 176.094 -0.759 0.000 1.314 20 V CA 0.962 62.480 62.300 -1.302 0.000 1.125 20 V CB -0.234 31.122 31.823 -0.779 0.000 0.907 20 V HN 0.493 nan 8.190 nan 0.000 0.434 21 S N 0.612 116.062 115.700 -0.417 0.000 2.399 21 S HA -0.080 4.391 4.470 0.001 0.000 0.231 21 S C 1.468 175.983 174.600 -0.142 0.000 1.022 21 S CA 1.092 59.166 58.200 -0.210 0.000 0.983 21 S CB -0.223 62.897 63.200 -0.134 0.000 0.803 21 S HN 0.393 nan 8.310 nan 0.000 0.480 22 L N 0.409 121.555 121.223 -0.129 0.000 2.667 22 L HA 0.469 4.810 4.340 0.001 0.000 0.232 22 L C 1.079 177.995 176.870 0.077 0.000 1.138 22 L CA -0.286 54.547 54.840 -0.011 0.000 0.921 22 L CB -1.291 40.780 42.059 0.020 0.000 1.180 22 L HN 0.154 nan 8.230 nan 0.000 0.487 23 F N 0.796 120.575 119.950 -0.284 0.000 2.216 23 F HA -0.177 4.351 4.527 0.001 0.000 0.300 23 F C 2.438 178.013 175.800 -0.376 0.000 1.085 23 F CA 1.061 58.742 58.000 -0.532 0.000 1.326 23 F CB -0.576 37.719 39.000 -1.174 0.000 1.027 23 F HN 0.363 nan 8.300 nan 0.000 0.497 24 E N 0.465 120.682 120.200 0.029 0.000 2.118 24 E HA -0.224 4.126 4.350 0.001 0.000 0.195 24 E C 1.464 178.134 176.600 0.117 0.000 0.992 24 E CA 1.186 57.689 56.400 0.171 0.000 0.804 24 E CB 0.082 29.867 29.700 0.142 0.000 0.741 24 E HN 0.106 nan 8.360 nan 0.000 0.458 25 K N -0.644 119.797 120.400 0.068 0.000 2.444 25 K HA 0.076 4.397 4.320 0.001 0.000 0.193 25 K C 1.021 177.644 176.600 0.039 0.000 1.024 25 K CA 0.736 57.053 56.287 0.050 0.000 1.077 25 K CB 0.529 33.050 32.500 0.035 0.000 0.833 25 K HN 0.329 nan 8.250 nan 0.000 0.517 26 G N 2.176 110.996 108.800 0.034 0.000 2.143 26 G HA2 -0.264 3.696 3.960 0.001 0.000 0.248 26 G HA3 -0.264 3.696 3.960 0.001 0.000 0.248 26 G C 0.164 175.046 174.900 -0.028 0.000 0.991 26 G CA 0.657 45.755 45.100 -0.005 0.000 0.689 26 G HN 0.458 nan 8.290 nan 0.000 0.522 27 I N -4.195 116.381 120.570 0.010 0.000 3.174 27 I HA 0.965 5.135 4.170 0.001 0.000 0.313 27 I C -0.122 176.072 176.117 0.128 0.000 1.155 27 I CA -2.041 59.275 61.300 0.025 0.000 0.977 27 I CB 1.508 39.523 38.000 0.026 0.000 1.248 27 I HN -0.017 nan 8.210 nan 0.000 0.453 28 R N 0.865 121.433 120.500 0.113 0.000 2.943 28 R HA 0.473 4.813 4.340 0.001 0.000 0.246 28 R C 0.645 177.008 176.300 0.105 0.000 1.201 28 R CA -0.672 55.557 56.100 0.214 0.000 1.056 28 R CB 0.620 31.023 30.300 0.173 0.000 1.243 28 R HN 0.674 nan 8.270 nan 0.000 0.498 29 Q N 0.934 120.785 119.800 0.084 0.000 2.028 29 Q HA -0.304 4.037 4.340 0.001 0.000 0.215 29 Q C 0.971 176.988 176.000 0.028 0.000 1.041 29 Q CA 2.446 58.269 55.803 0.033 0.000 0.897 29 Q CB -0.330 28.426 28.738 0.030 0.000 1.017 29 Q HN 0.664 nan 8.270 nan 0.000 0.418 30 D N -1.630 118.790 120.400 0.033 0.000 2.352 30 D HA 0.054 4.694 4.640 0.001 0.000 0.232 30 D C 1.006 177.318 176.300 0.021 0.000 1.055 30 D CA 0.864 54.878 54.000 0.024 0.000 0.891 30 D CB -0.169 40.645 40.800 0.023 0.000 0.897 30 D HN 0.523 nan 8.370 nan 0.000 0.529 31 G N 0.969 109.784 108.800 0.025 0.000 2.179 31 G HA2 -0.362 3.599 3.960 0.001 0.000 0.260 31 G HA3 -0.362 3.599 3.960 0.001 0.000 0.260 31 G C 0.367 175.276 174.900 0.016 0.000 0.977 31 G CA 0.204 45.316 45.100 0.020 0.000 0.641 31 G HN 0.756 nan 8.290 nan 0.000 0.533 32 R N 0.537 121.046 120.500 0.014 0.000 2.582 32 R HA 0.615 4.955 4.340 0.001 0.000 0.271 32 R C 0.302 176.594 176.300 -0.014 0.000 1.078 32 R CA -0.515 55.587 56.100 0.002 0.000 1.127 32 R CB 0.963 31.264 30.300 0.002 0.000 1.038 32 R HN 0.191 nan 8.270 nan 0.000 0.500 33 K N 1.783 122.170 120.400 -0.022 0.000 2.276 33 K HA 0.033 4.354 4.320 0.001 0.000 0.259 33 K C 1.268 177.817 176.600 -0.085 0.000 1.001 33 K CA -0.308 55.954 56.287 -0.041 0.000 0.927 33 K CB 0.544 33.029 32.500 -0.026 0.000 0.969 33 K HN 0.562 nan 8.250 nan 0.000 0.490 34 L N 1.061 122.207 121.223 -0.128 0.000 2.261 34 L HA -0.165 4.175 4.340 0.001 0.000 0.216 34 L C 2.060 178.847 176.870 -0.138 0.000 1.114 34 L CA 1.468 56.189 54.840 -0.199 0.000 0.777 34 L CB -0.899 41.017 42.059 -0.238 0.000 0.910 34 L HN 0.818 nan 8.230 nan 0.000 0.440 35 T N -5.686 108.818 114.554 -0.084 0.000 3.086 35 T HA 0.110 4.461 4.350 0.001 0.000 0.250 35 T C 0.451 175.136 174.700 -0.025 0.000 1.074 35 T CA -0.426 61.643 62.100 -0.052 0.000 0.988 35 T CB -0.022 68.830 68.868 -0.027 0.000 0.988 35 T HN -0.017 nan 8.240 nan 0.000 0.530 36 D N 1.312 121.691 120.400 -0.035 0.000 2.210 36 D HA 0.347 4.987 4.640 0.001 0.000 0.249 36 D C -0.536 175.754 176.300 -0.016 0.000 1.078 36 D CA -0.495 53.517 54.000 0.020 0.000 0.875 36 D CB 0.679 41.489 40.800 0.015 0.000 1.175 36 D HN 0.233 nan 8.370 nan 0.000 0.440 37 Y N 1.155 121.454 120.300 -0.001 0.000 2.379 37 Y HA 0.115 4.665 4.550 0.001 0.000 0.337 37 Y C 1.599 177.501 175.900 0.004 0.000 1.238 37 Y CA 0.158 58.260 58.100 0.004 0.000 1.405 37 Y CB 0.667 39.133 38.460 0.010 0.000 1.310 37 Y HN 0.081 nan 8.280 nan 0.000 0.569 38 R N 2.176 122.755 120.500 0.133 0.000 2.801 38 R HA 0.160 4.500 4.340 0.001 0.000 0.273 38 R C -2.378 173.986 176.300 0.107 0.000 1.080 38 R CA -1.504 54.651 56.100 0.090 0.000 1.197 38 R CB -0.590 29.743 30.300 0.056 0.000 1.109 38 R HN 0.370 nan 8.270 nan 0.000 0.535 39 P HA -0.030 nan 4.420 nan 0.000 0.265 39 P C -1.210 176.118 177.300 0.047 0.000 1.193 39 P CA 0.067 63.201 63.100 0.057 0.000 0.765 39 P CB 0.463 32.186 31.700 0.039 0.000 0.823 40 L N 3.402 124.651 121.223 0.044 0.000 2.333 40 L HA 0.599 4.940 4.340 0.001 0.000 0.280 40 L C -0.470 176.376 176.870 -0.040 0.000 1.004 40 L CA -0.164 54.672 54.840 -0.005 0.000 0.820 40 L CB 1.406 43.459 42.059 -0.009 0.000 1.247 40 L HN 0.430 nan 8.230 nan 0.000 0.416 41 S N 5.122 120.753 115.700 -0.114 0.000 2.513 41 S HA 0.833 5.304 4.470 0.001 0.000 0.299 41 S C -0.626 173.797 174.600 -0.295 0.000 1.087 41 S CA -0.721 57.378 58.200 -0.169 0.000 1.012 41 S CB 1.498 64.658 63.200 -0.066 0.000 1.044 41 S HN 0.527 nan 8.310 nan 0.000 0.485 42 I N 2.050 122.371 120.570 -0.414 0.000 2.468 42 I HA 0.309 4.480 4.170 0.001 0.000 0.285 42 I C -0.784 175.254 176.117 -0.132 0.000 1.039 42 I CA -0.469 60.642 61.300 -0.315 0.000 1.074 42 I CB 2.317 40.054 38.000 -0.439 0.000 1.228 42 I HN 0.624 nan 8.210 nan 0.000 0.436 43 T N 7.037 121.541 114.554 -0.084 0.000 2.788 43 T HA 0.511 4.861 4.350 0.001 0.000 0.296 43 T C 0.130 174.854 174.700 0.040 0.000 1.009 43 T CA -0.443 61.652 62.100 -0.008 0.000 0.949 43 T CB 0.603 69.459 68.868 -0.020 0.000 0.946 43 T HN 0.267 nan 8.240 nan 0.000 0.453 44 L N 2.450 123.706 121.223 0.055 0.000 2.453 44 L HA 0.298 4.638 4.340 0.001 0.000 0.261 44 L C 1.119 178.044 176.870 0.092 0.000 1.179 44 L CA -0.347 54.533 54.840 0.067 0.000 0.813 44 L CB 0.090 42.180 42.059 0.052 0.000 1.110 44 L HN 0.663 nan 8.230 nan 0.000 0.466 45 D N -0.198 120.251 120.400 0.082 0.000 2.751 45 D HA -0.309 4.331 4.640 0.001 0.000 0.233 45 D C 0.608 176.961 176.300 0.088 0.000 1.149 45 D CA 0.822 54.862 54.000 0.066 0.000 0.682 45 D CB -0.793 40.031 40.800 0.039 0.000 1.068 45 D HN 0.581 nan 8.370 nan 0.000 0.429 46 Y N 0.110 120.412 120.300 0.004 0.000 2.242 46 Y HA 0.205 4.756 4.550 0.001 0.000 0.291 46 Y C 1.324 177.224 175.900 0.001 0.000 1.137 46 Y CA 1.578 59.679 58.100 0.003 0.000 1.181 46 Y CB 0.009 38.470 38.460 0.003 0.000 0.989 46 Y HN 0.236 nan 8.280 nan 0.000 0.527 47 A N 1.373 124.191 122.820 -0.002 0.000 2.366 47 A HA 0.280 4.601 4.320 0.001 0.000 0.322 47 A C 0.954 178.500 177.584 -0.064 0.000 1.397 47 A CA -0.642 51.348 52.037 -0.079 0.000 0.984 47 A CB 0.171 19.174 19.000 0.005 0.000 1.149 47 A HN 0.245 nan 8.150 nan 0.000 0.540 48 K N 1.643 121.982 120.400 -0.101 0.000 2.283 48 K HA -0.055 4.266 4.320 0.001 0.000 0.202 48 K C 0.930 177.515 176.600 -0.026 0.000 1.048 48 K CA 1.232 57.485 56.287 -0.058 0.000 0.948 48 K CB 0.099 32.557 32.500 -0.070 0.000 0.742 48 K HN 0.680 nan 8.250 nan 0.000 0.458 49 K N 0.396 120.777 120.400 -0.031 0.000 2.404 49 K HA 0.165 4.486 4.320 0.001 0.000 0.194 49 K C 0.505 177.106 176.600 0.001 0.000 1.023 49 K CA -0.183 56.095 56.287 -0.015 0.000 1.094 49 K CB 0.605 33.087 32.500 -0.030 0.000 0.841 49 K HN -0.006 nan 8.250 nan 0.000 0.523 50 A N 1.445 124.265 122.820 0.001 0.000 2.386 50 A HA 0.039 4.359 4.320 0.001 0.000 0.248 50 A C 0.326 177.936 177.584 0.042 0.000 1.082 50 A CA -0.276 51.770 52.037 0.015 0.000 0.789 50 A CB 0.334 19.339 19.000 0.008 0.000 1.025 50 A HN 0.049 nan 8.150 nan 0.000 0.490 51 D N 0.604 121.036 120.400 0.054 0.000 2.183 51 D HA 0.155 4.795 4.640 0.001 0.000 0.203 51 D C 0.911 177.205 176.300 -0.009 0.000 0.969 51 D CA 1.947 55.980 54.000 0.056 0.000 0.842 51 D CB 0.089 40.921 40.800 0.053 0.000 0.957 51 D HN 0.718 nan 8.370 nan 0.000 0.484 52 G N -1.055 107.745 108.800 -0.000 0.000 2.718 52 G HA2 0.542 4.503 3.960 0.001 0.000 0.295 52 G HA3 0.542 4.503 3.960 0.001 0.000 0.295 52 G C -1.232 173.683 174.900 0.025 0.000 1.421 52 G CA -0.346 44.756 45.100 0.003 0.000 0.902 52 G HN 0.109 nan 8.290 nan 0.000 0.501 53 S N -1.266 114.459 115.700 0.041 0.000 2.567 53 S HA 0.911 5.381 4.470 0.001 0.000 0.270 53 S C -0.870 173.773 174.600 0.072 0.000 1.152 53 S CA -0.208 58.028 58.200 0.059 0.000 0.835 53 S CB 1.670 64.912 63.200 0.071 0.000 1.115 53 S HN 2.422 nan 8.310 nan 0.000 0.459 54 A N 0.815 123.677 122.820 0.070 0.000 2.488 54 A HA 0.726 5.046 4.320 0.001 0.000 0.295 54 A C -1.607 175.986 177.584 0.016 0.000 1.045 54 A CA -0.586 51.478 52.037 0.045 0.000 0.703 54 A CB 1.434 20.449 19.000 0.025 0.000 1.271 54 A HN 1.372 nan 8.150 nan 0.000 0.400 55 L N 3.286 124.482 121.223 -0.045 0.000 2.265 55 L HA 0.677 5.018 4.340 0.001 0.000 0.289 55 L C -0.953 175.829 176.870 -0.147 0.000 1.033 55 L CA -0.189 54.555 54.840 -0.160 0.000 0.814 55 L CB 1.368 43.139 42.059 -0.479 0.000 1.203 55 L HN 0.443 nan 8.230 nan 0.000 0.423 56 V N 5.636 125.484 119.914 -0.109 0.000 2.398 56 V HA 0.443 4.564 4.120 0.001 0.000 0.286 56 V C -0.152 175.886 176.094 -0.093 0.000 1.026 56 V CA -0.735 61.501 62.300 -0.106 0.000 0.868 56 V CB 1.468 33.247 31.823 -0.072 0.000 0.982 56 V HN 0.652 nan 8.190 nan 0.000 0.443 57 K N 4.951 125.292 120.400 -0.097 0.000 2.339 57 K HA 0.611 4.932 4.320 0.001 0.000 0.264 57 K C -1.192 175.382 176.600 -0.042 0.000 0.986 57 K CA -0.699 55.549 56.287 -0.064 0.000 0.866 57 K CB 1.962 34.423 32.500 -0.065 0.000 1.103 57 K HN 0.426 nan 8.250 nan 0.000 0.441 58 L N 3.176 124.390 121.223 -0.016 0.000 2.401 58 L HA 0.398 4.738 4.340 0.001 0.000 0.263 58 L C 0.381 177.265 176.870 0.023 0.000 1.004 58 L CA 0.582 55.433 54.840 0.018 0.000 0.881 58 L CB 0.751 42.835 42.059 0.043 0.000 1.219 58 L HN 0.904 nan 8.230 nan 0.000 0.441 59 G N 3.307 112.123 108.800 0.026 0.000 2.583 59 G HA2 -0.419 3.541 3.960 0.001 0.000 0.292 59 G HA3 -0.419 3.541 3.960 0.001 0.000 0.292 59 G C 0.685 175.592 174.900 0.011 0.000 1.203 59 G CA 0.656 45.769 45.100 0.021 0.000 0.987 59 G HN 1.227 nan 8.290 nan 0.000 0.554 60 T N -1.774 112.788 114.554 0.013 0.000 3.169 60 T HA 0.425 4.776 4.350 0.001 0.000 0.250 60 T C 0.960 175.667 174.700 0.011 0.000 1.111 60 T CA 1.460 63.569 62.100 0.016 0.000 1.010 60 T CB -0.042 68.843 68.868 0.028 0.000 0.984 60 T HN 0.699 nan 8.240 nan 0.000 0.537 61 T N 2.875 117.425 114.554 -0.006 0.000 2.817 61 T HA 0.557 4.908 4.350 0.001 0.000 0.293 61 T C -0.622 174.066 174.700 -0.019 0.000 0.964 61 T CA -0.395 61.688 62.100 -0.027 0.000 1.085 61 T CB 0.951 69.776 68.868 -0.071 0.000 0.921 61 T HN 0.386 nan 8.240 nan 0.000 0.502 62 M N 4.263 123.859 119.600 -0.007 0.000 2.259 62 M HA 0.594 5.075 4.480 0.001 0.000 0.304 62 M C -1.870 174.438 176.300 0.012 0.000 1.019 62 M CA -0.660 54.633 55.300 -0.010 0.000 0.922 62 M CB 1.246 33.841 32.600 -0.009 0.000 1.600 62 M HN 0.323 nan 8.290 nan 0.000 0.433 63 V N 5.341 125.256 119.914 0.001 0.000 2.531 63 V HA 0.509 4.629 4.120 0.001 0.000 0.301 63 V C -1.244 174.869 176.094 0.031 0.000 1.034 63 V CA -0.793 61.529 62.300 0.036 0.000 0.865 63 V CB 1.881 33.721 31.823 0.029 0.000 0.995 63 V HN 0.767 nan 8.190 nan 0.000 0.424 64 L N 4.994 126.267 121.223 0.083 0.000 2.298 64 L HA 0.896 5.236 4.340 0.001 0.000 0.284 64 L C 0.205 177.133 176.870 0.096 0.000 1.013 64 L CA -0.063 54.825 54.840 0.080 0.000 0.824 64 L CB 1.017 43.141 42.059 0.109 0.000 1.221 64 L HN 0.778 nan 8.230 nan 0.000 0.418 65 A N 3.471 126.334 122.820 0.071 0.000 2.312 65 A HA 0.925 5.246 4.320 0.001 0.000 0.326 65 A C -0.038 177.574 177.584 0.048 0.000 1.172 65 A CA 0.083 52.160 52.037 0.067 0.000 0.821 65 A CB 1.105 20.145 19.000 0.067 0.000 1.166 65 A HN 0.904 nan 8.150 nan 0.000 0.493 66 G N 0.172 108.990 108.800 0.030 0.000 2.706 66 G HA2 0.629 4.590 3.960 0.001 0.000 0.297 66 G HA3 0.629 4.590 3.960 0.001 0.000 0.297 66 G C -0.570 174.352 174.900 0.037 0.000 1.403 66 G CA 0.091 45.203 45.100 0.020 0.000 0.954 66 G HN 1.199 nan 8.290 nan 0.000 0.500 67 T N -0.860 113.719 114.554 0.042 0.000 2.918 67 T HA 0.811 5.161 4.350 0.001 0.000 0.286 67 T C -0.820 173.927 174.700 0.077 0.000 1.026 67 T CA -0.950 61.192 62.100 0.069 0.000 1.031 67 T CB 2.390 71.282 68.868 0.040 0.000 1.046 67 T HN 0.328 nan 8.240 nan 0.000 0.479 68 K N 2.044 122.528 120.400 0.141 0.000 2.482 68 K HA 0.509 4.830 4.320 0.001 0.000 0.251 68 K C -1.466 175.288 176.600 0.255 0.000 0.936 68 K CA -0.734 55.643 56.287 0.150 0.000 0.791 68 K CB 2.351 34.904 32.500 0.089 0.000 1.213 68 K HN 0.465 nan 8.250 nan 0.000 0.428 69 L N 2.145 123.486 121.223 0.195 0.000 2.307 69 L HA 0.409 4.749 4.340 0.001 0.000 0.282 69 L C 0.197 177.308 176.870 0.402 0.000 1.051 69 L CA 0.077 55.066 54.840 0.247 0.000 0.804 69 L CB 1.052 43.092 42.059 -0.033 0.000 1.197 69 L HN 0.510 nan 8.230 nan 0.000 0.431 70 E N 3.077 123.572 120.200 0.492 0.000 2.343 70 E HA 0.527 4.877 4.350 0.001 0.000 0.270 70 E C -1.067 175.725 176.600 0.321 0.000 0.895 70 E CA -0.801 55.846 56.400 0.412 0.000 0.767 70 E CB 2.614 32.547 29.700 0.388 0.000 1.248 70 E HN 0.367 nan 8.360 nan 0.000 0.440 71 I N 2.016 122.648 120.570 0.102 0.000 2.395 71 I HA 0.266 4.436 4.170 0.001 0.000 0.289 71 I C -0.181 175.891 176.117 -0.075 0.000 1.023 71 I CA 0.011 61.227 61.300 -0.141 0.000 1.350 71 I CB 0.471 38.307 38.000 -0.275 0.000 1.409 71 I HN 0.344 nan 8.210 nan 0.000 0.507 72 D N 4.035 124.364 120.400 -0.118 0.000 2.581 72 D HA 0.329 4.969 4.640 0.001 0.000 0.232 72 D C -0.146 176.066 176.300 -0.147 0.000 1.143 72 D CA -0.475 53.460 54.000 -0.108 0.000 0.881 72 D CB 2.094 42.820 40.800 -0.123 0.000 1.500 72 D HN 0.484 nan 8.370 nan 0.000 0.458 73 K N 1.393 121.714 120.400 -0.132 0.000 2.350 73 K HA 0.394 4.715 4.320 0.001 0.000 0.279 73 K C -2.296 174.192 176.600 -0.186 0.000 1.027 73 K CA -1.040 55.169 56.287 -0.130 0.000 0.969 73 K CB -0.591 31.855 32.500 -0.090 0.000 0.954 73 K HN 0.250 nan 8.250 nan 0.000 0.474 74 P HA 0.128 nan 4.420 nan 0.000 0.272 74 P C -0.698 176.506 177.300 -0.160 0.000 1.230 74 P CA -0.414 62.573 63.100 -0.189 0.000 0.788 74 P CB 0.144 31.790 31.700 -0.090 0.000 0.949 75 Y N -0.778 119.505 120.300 -0.029 0.000 2.652 75 Y HA 0.107 4.657 4.550 0.001 0.000 0.344 75 Y C 2.451 178.339 175.900 -0.020 0.000 1.254 75 Y CA 1.005 59.091 58.100 -0.023 0.000 1.480 75 Y CB -0.822 37.623 38.460 -0.025 0.000 1.345 75 Y HN 0.544 nan 8.280 nan 0.000 0.617 76 E N 1.336 121.636 120.200 0.166 0.000 2.110 76 E HA -0.203 4.147 4.350 0.001 0.000 0.193 76 E C 1.328 177.966 176.600 0.064 0.000 0.988 76 E CA 1.624 58.072 56.400 0.080 0.000 0.804 76 E CB -0.712 29.023 29.700 0.058 0.000 0.745 76 E HN 0.783 nan 8.360 nan 0.000 0.458 77 D N 0.104 120.546 120.400 0.069 0.000 2.348 77 D HA -0.072 4.568 4.640 0.001 0.000 0.216 77 D C 1.001 177.330 176.300 0.047 0.000 0.970 77 D CA 1.452 55.475 54.000 0.038 0.000 0.889 77 D CB -0.229 40.575 40.800 0.007 0.000 0.912 77 D HN 0.477 nan 8.370 nan 0.000 0.524 78 T N -2.243 112.361 114.554 0.083 0.000 3.504 78 T HA 0.300 4.651 4.350 0.001 0.000 0.286 78 T C -2.149 172.580 174.700 0.048 0.000 1.530 78 T CA -1.246 60.895 62.100 0.069 0.000 1.652 78 T CB 1.670 70.598 68.868 0.100 0.000 0.895 78 T HN -0.197 nan 8.240 nan 0.000 0.674 79 P HA 0.027 nan 4.420 nan 0.000 0.226 79 P C 0.369 177.665 177.300 -0.007 0.000 1.153 79 P CA 0.655 63.757 63.100 0.004 0.000 0.777 79 P CB 0.148 31.849 31.700 0.002 0.000 0.794 80 N N -0.222 118.479 118.700 0.001 0.000 2.275 80 N HA 0.128 4.869 4.740 0.001 0.000 0.236 80 N C 0.121 175.632 175.510 0.002 0.000 1.154 80 N CA 0.125 53.173 53.050 -0.002 0.000 0.866 80 N CB 0.792 39.280 38.487 0.001 0.000 1.093 80 N HN 0.373 nan 8.380 nan 0.000 0.515 81 Q N -0.606 119.196 119.800 0.003 0.000 2.345 81 Q HA 0.537 4.877 4.340 0.001 0.000 0.275 81 Q C 0.126 176.124 176.000 -0.004 0.000 1.063 81 Q CA -0.848 54.959 55.803 0.008 0.000 0.819 81 Q CB 2.322 31.074 28.738 0.022 0.000 1.356 81 Q HN 0.139 nan 8.270 nan 0.000 0.418 82 G N 1.256 110.059 108.800 0.005 0.000 2.516 82 G HA2 0.301 4.262 3.960 0.001 0.000 0.276 82 G HA3 0.301 4.262 3.960 0.001 0.000 0.276 82 G C -0.387 174.503 174.900 -0.016 0.000 1.390 82 G CA -0.286 44.813 45.100 -0.002 0.000 1.050 82 G HN 0.538 nan 8.290 nan 0.000 0.519 83 N N -1.129 117.545 118.700 -0.044 0.000 2.238 83 N HA 0.475 5.215 4.740 0.001 0.000 0.302 83 N C -1.612 173.833 175.510 -0.108 0.000 1.072 83 N CA -0.496 52.509 53.050 -0.074 0.000 0.792 83 N CB 2.523 40.912 38.487 -0.164 0.000 1.425 83 N HN 0.357 nan 8.380 nan 0.000 0.478 84 L N 1.699 122.864 121.223 -0.096 0.000 2.356 84 L HA 0.660 5.001 4.340 0.001 0.000 0.277 84 L C -1.437 175.354 176.870 -0.132 0.000 0.996 84 L CA -0.403 54.371 54.840 -0.110 0.000 0.822 84 L CB 1.101 43.127 42.059 -0.055 0.000 1.256 84 L HN 0.506 nan 8.230 nan 0.000 0.413 85 I N 5.814 126.276 120.570 -0.179 0.000 2.439 85 I HA 0.436 4.607 4.170 0.001 0.000 0.285 85 I C -0.934 175.199 176.117 0.028 0.000 1.021 85 I CA -0.782 60.439 61.300 -0.131 0.000 1.091 85 I CB 2.007 39.785 38.000 -0.370 0.000 1.242 85 I HN 0.253 nan 8.210 nan 0.000 0.439 86 V N 6.235 126.180 119.914 0.052 0.000 2.370 86 V HA 0.451 4.571 4.120 0.001 0.000 0.283 86 V C -0.185 175.976 176.094 0.111 0.000 1.023 86 V CA -0.588 61.762 62.300 0.084 0.000 0.857 86 V CB 1.442 33.296 31.823 0.052 0.000 0.985 86 V HN 0.652 nan 8.190 nan 0.000 0.443 87 N N 3.100 121.888 118.700 0.148 0.000 2.296 87 N HA 0.634 5.374 4.740 0.001 0.000 0.294 87 N C -1.309 174.288 175.510 0.146 0.000 1.033 87 N CA -0.283 52.855 53.050 0.147 0.000 0.839 87 N CB 2.705 41.308 38.487 0.194 0.000 1.395 87 N HN 0.368 nan 8.380 nan 0.000 0.479 88 V N 1.810 121.778 119.914 0.091 0.000 2.604 88 V HA 0.407 4.527 4.120 0.001 0.000 0.305 88 V C -0.284 175.800 176.094 -0.017 0.000 1.043 88 V CA -0.662 61.679 62.300 0.068 0.000 0.888 88 V CB 2.206 34.055 31.823 0.043 0.000 0.995 88 V HN 0.541 nan 8.190 nan 0.000 0.429 89 E N 4.225 124.355 120.200 -0.118 0.000 2.210 89 E HA 0.524 4.875 4.350 0.001 0.000 0.266 89 E C -1.341 175.134 176.600 -0.207 0.000 0.883 89 E CA -0.737 55.501 56.400 -0.271 0.000 0.761 89 E CB 2.707 32.051 29.700 -0.594 0.000 1.156 89 E HN 0.503 nan 8.360 nan 0.000 0.412 90 L N 4.415 125.543 121.223 -0.157 0.000 2.288 90 L HA 0.310 4.650 4.340 0.001 0.000 0.283 90 L C -0.215 176.649 176.870 -0.010 0.000 1.072 90 L CA -0.358 54.444 54.840 -0.063 0.000 0.862 90 L CB 0.023 41.909 42.059 -0.289 0.000 1.245 90 L HN 0.372 nan 8.230 nan 0.000 0.432 91 L N 5.332 126.611 121.223 0.093 0.000 2.439 91 L HA 0.150 4.491 4.340 0.001 0.000 0.269 91 L C -0.885 176.145 176.870 0.267 0.000 1.179 91 L CA -1.366 53.528 54.840 0.090 0.000 0.828 91 L CB 0.646 42.754 42.059 0.080 0.000 1.106 91 L HN 0.358 nan 8.230 nan 0.000 0.467 92 P HA -0.118 nan 4.420 nan 0.000 0.228 92 P C 1.444 178.840 177.300 0.159 0.000 1.151 92 P CA 0.740 63.978 63.100 0.229 0.000 0.770 92 P CB 0.255 32.035 31.700 0.134 0.000 0.786 93 L N -0.018 121.285 121.223 0.134 0.000 2.191 93 L HA -0.113 4.228 4.340 0.001 0.000 0.212 93 L C 2.698 179.620 176.870 0.087 0.000 1.103 93 L CA 1.897 56.795 54.840 0.096 0.000 0.769 93 L CB -1.470 40.650 42.059 0.101 0.000 0.908 93 L HN -0.026 nan 8.230 nan 0.000 0.438 94 A N -2.569 120.341 122.820 0.150 0.000 2.016 94 A HA -0.006 4.315 4.320 0.001 0.000 0.217 94 A C 0.481 178.072 177.584 0.012 0.000 1.162 94 A CA 0.802 52.933 52.037 0.156 0.000 0.662 94 A CB -0.093 19.126 19.000 0.365 0.000 0.812 94 A HN 0.315 nan 8.150 nan 0.000 0.450 95 Y N -2.296 117.733 120.300 -0.452 0.000 2.558 95 Y HA 0.370 4.921 4.550 0.001 0.000 0.333 95 Y C 0.625 176.239 175.900 -0.477 0.000 1.125 95 Y CA -0.585 57.095 58.100 -0.701 0.000 1.039 95 Y CB 1.009 38.513 38.460 -1.594 0.000 1.331 95 Y HN 0.207 nan 8.280 nan 0.000 0.456 96 E N 0.368 120.080 120.200 -0.813 0.000 2.153 96 E HA -0.146 4.205 4.350 0.001 0.000 0.194 96 E C 1.260 177.745 176.600 -0.191 0.000 0.988 96 E CA 2.010 58.151 56.400 -0.432 0.000 0.811 96 E CB 0.251 29.671 29.700 -0.466 0.000 0.746 96 E HN 0.749 nan 8.360 nan 0.000 0.466 97 T N -1.564 112.935 114.554 -0.092 0.000 3.107 97 T HA 0.095 4.446 4.350 0.001 0.000 0.249 97 T C 0.348 175.245 174.700 0.329 0.000 1.096 97 T CA -0.451 61.734 62.100 0.141 0.000 1.012 97 T CB -0.205 68.797 68.868 0.223 0.000 0.977 97 T HN -0.104 nan 8.240 nan 0.000 0.527 98 F N 2.771 122.784 119.950 0.105 0.000 2.484 98 F HA 0.528 5.056 4.527 0.001 0.000 0.360 98 F C 0.864 176.679 175.800 0.026 0.000 1.101 98 F CA -1.381 56.650 58.000 0.052 0.000 1.251 98 F CB 0.226 39.261 39.000 0.059 0.000 1.132 98 F HN 0.135 nan 8.300 nan 0.000 0.570 99 E N 3.548 123.854 120.200 0.178 0.000 2.244 99 E HA 0.407 4.758 4.350 0.001 0.000 0.266 99 E C -2.382 174.251 176.600 0.056 0.000 0.914 99 E CA -1.835 54.622 56.400 0.094 0.000 0.794 99 E CB 1.889 31.625 29.700 0.059 0.000 1.210 99 E HN 0.214 nan 8.360 nan 0.000 0.414 100 P HA 0.497 nan 4.420 nan 0.000 0.278 100 P C -0.310 176.996 177.300 0.009 0.000 1.238 100 P CA -0.242 62.872 63.100 0.023 0.000 0.794 100 P CB 1.065 32.782 31.700 0.029 0.000 0.955 101 G N 1.491 110.288 108.800 -0.004 0.000 2.320 101 G HA2 0.408 4.369 3.960 0.001 0.000 0.297 101 G HA3 0.408 4.369 3.960 0.001 0.000 0.297 101 G C -3.230 171.660 174.900 -0.016 0.000 1.344 101 G CA -0.861 44.236 45.100 -0.004 0.000 0.851 101 G HN 0.448 nan 8.290 nan 0.000 0.567 102 P HA 0.512 nan 4.420 nan 0.000 0.277 102 P C -2.581 174.698 177.300 -0.036 0.000 1.271 102 P CA -1.213 61.878 63.100 -0.015 0.000 0.795 102 P CB -0.401 31.300 31.700 0.001 0.000 1.101 103 P HA 0.013 nan 4.420 nan 0.000 0.261 103 P C -0.057 177.207 177.300 -0.060 0.000 1.183 103 P CA 0.287 63.347 63.100 -0.067 0.000 0.761 103 P CB 0.099 31.768 31.700 -0.052 0.000 0.785 104 D N 2.483 122.835 120.400 -0.079 0.000 2.398 104 D HA -0.034 4.607 4.640 0.001 0.000 0.264 104 D C 1.027 177.294 176.300 -0.055 0.000 1.263 104 D CA -0.357 53.612 54.000 -0.052 0.000 1.037 104 D CB 0.582 41.332 40.800 -0.083 0.000 1.101 104 D HN 0.529 nan 8.370 nan 0.000 0.551 105 E N -0.233 119.952 120.200 -0.025 0.000 2.204 105 E HA -0.198 4.153 4.350 0.001 0.000 0.194 105 E C 1.248 177.825 176.600 -0.039 0.000 0.989 105 E CA 0.684 57.069 56.400 -0.027 0.000 0.824 105 E CB -0.299 29.407 29.700 0.010 0.000 0.756 105 E HN 0.314 nan 8.360 nan 0.000 0.477 106 N N 1.472 120.139 118.700 -0.055 0.000 2.142 106 N HA -0.091 4.649 4.740 0.001 0.000 0.186 106 N C 1.930 177.413 175.510 -0.045 0.000 1.023 106 N CA 1.490 54.510 53.050 -0.049 0.000 0.852 106 N CB -0.214 38.230 38.487 -0.073 0.000 0.998 106 N HN 0.329 nan 8.380 nan 0.000 0.424 107 A N 1.246 124.021 122.820 -0.075 0.000 1.968 107 A HA 0.031 4.351 4.320 0.001 0.000 0.217 107 A C 2.301 179.864 177.584 -0.035 0.000 1.169 107 A CA 0.560 52.562 52.037 -0.059 0.000 0.638 107 A CB -0.457 18.487 19.000 -0.093 0.000 0.812 107 A HN 0.142 nan 8.150 nan 0.000 0.446 108 I N -0.589 119.956 120.570 -0.042 0.000 2.252 108 I HA -0.240 3.930 4.170 0.001 0.000 0.245 108 I C 2.566 178.669 176.117 -0.024 0.000 1.102 108 I CA 1.689 62.968 61.300 -0.034 0.000 1.385 108 I CB -0.252 37.716 38.000 -0.053 0.000 1.064 108 I HN 0.520 nan 8.210 nan 0.000 0.414 109 E N 1.389 121.574 120.200 -0.025 0.000 2.058 109 E HA -0.239 4.112 4.350 0.001 0.000 0.194 109 E C 2.384 178.978 176.600 -0.010 0.000 0.997 109 E CA 1.313 57.702 56.400 -0.018 0.000 0.801 109 E CB -0.047 29.642 29.700 -0.017 0.000 0.746 109 E HN 0.432 nan 8.360 nan 0.000 0.450 110 L N 0.516 121.737 121.223 -0.004 0.000 2.012 110 L HA -0.231 4.110 4.340 0.001 0.000 0.210 110 L C 2.748 179.625 176.870 0.011 0.000 1.073 110 L CA 1.405 56.249 54.840 0.007 0.000 0.748 110 L CB -0.544 41.525 42.059 0.016 0.000 0.891 110 L HN 0.226 nan 8.230 nan 0.000 0.431 111 A N -0.112 122.717 122.820 0.014 0.000 1.908 111 A HA -0.229 4.091 4.320 0.001 0.000 0.218 111 A C 2.384 179.977 177.584 0.015 0.000 1.181 111 A CA 1.771 53.822 52.037 0.024 0.000 0.627 111 A CB -0.509 18.508 19.000 0.028 0.000 0.818 111 A HN 0.342 nan 8.150 nan 0.000 0.445 112 R N -0.928 119.574 120.500 0.003 0.000 2.090 112 R HA -0.016 4.324 4.340 0.001 0.000 0.228 112 R C 2.038 178.334 176.300 -0.007 0.000 1.110 112 R CA 1.204 57.301 56.100 -0.004 0.000 0.973 112 R CB -0.408 29.884 30.300 -0.013 0.000 0.869 112 R HN 0.396 nan 8.270 nan 0.000 0.440 113 V N 0.425 120.334 119.914 -0.009 0.000 2.295 113 V HA -0.212 3.908 4.120 0.001 0.000 0.246 113 V C 2.287 178.380 176.094 -0.003 0.000 1.049 113 V CA 1.563 63.855 62.300 -0.013 0.000 1.024 113 V CB -0.265 31.546 31.823 -0.020 0.000 0.648 113 V HN 0.115 nan 8.190 nan 0.000 0.447 114 V N 0.517 120.437 119.914 0.009 0.000 2.343 114 V HA -0.315 3.805 4.120 0.001 0.000 0.247 114 V C 2.272 178.377 176.094 0.019 0.000 1.051 114 V CA 2.489 64.800 62.300 0.019 0.000 1.036 114 V CB -0.715 31.126 31.823 0.030 0.000 0.654 114 V HN 0.709 nan 8.190 nan 0.000 0.451 115 D N -0.274 120.134 120.400 0.015 0.000 2.104 115 D HA -0.215 4.426 4.640 0.001 0.000 0.194 115 D C 2.379 178.682 176.300 0.006 0.000 0.994 115 D CA 1.483 55.490 54.000 0.011 0.000 0.830 115 D CB -0.061 40.743 40.800 0.006 0.000 0.959 115 D HN 0.289 nan 8.370 nan 0.000 0.452 116 R N -0.176 120.325 120.500 0.001 0.000 2.081 116 R HA -0.048 4.293 4.340 0.001 0.000 0.235 116 R C 2.544 178.846 176.300 0.004 0.000 1.131 116 R CA 1.352 57.451 56.100 -0.002 0.000 0.960 116 R CB -0.216 30.077 30.300 -0.011 0.000 0.856 116 R HN 0.122 nan 8.270 nan 0.000 0.436 117 S N 1.068 116.771 115.700 0.006 0.000 2.368 117 S HA -0.089 4.381 4.470 0.001 0.000 0.225 117 S C 1.936 176.557 174.600 0.036 0.000 1.030 117 S CA 1.021 59.230 58.200 0.015 0.000 0.999 117 S CB -0.142 63.066 63.200 0.013 0.000 0.844 117 S HN 0.200 nan 8.310 nan 0.000 0.459 118 L N 0.558 121.801 121.223 0.034 0.000 2.056 118 L HA -0.062 4.278 4.340 0.001 0.000 0.207 118 L C 2.787 179.675 176.870 0.030 0.000 1.078 118 L CA 1.237 56.100 54.840 0.038 0.000 0.749 118 L CB -0.347 41.726 42.059 0.023 0.000 0.901 118 L HN 0.195 nan 8.230 nan 0.000 0.433 119 R N -0.049 120.462 120.500 0.018 0.000 2.057 119 R HA -0.136 4.205 4.340 0.001 0.000 0.229 119 R C 1.839 178.153 176.300 0.024 0.000 1.136 119 R CA 1.648 57.755 56.100 0.012 0.000 0.952 119 R CB -0.084 30.218 30.300 0.004 0.000 0.848 119 R HN 0.295 nan 8.270 nan 0.000 0.430 120 D N -0.370 120.045 120.400 0.026 0.000 2.312 120 D HA -0.095 4.546 4.640 0.001 0.000 0.211 120 D C 1.768 178.102 176.300 0.056 0.000 0.964 120 D CA 1.183 55.201 54.000 0.030 0.000 0.877 120 D CB -0.037 40.772 40.800 0.014 0.000 0.924 120 D HN 0.243 nan 8.370 nan 0.000 0.515 121 S N 0.522 116.270 115.700 0.080 0.000 2.447 121 S HA -0.136 4.335 4.470 0.001 0.000 0.233 121 S C 1.080 175.822 174.600 0.236 0.000 1.006 121 S CA 0.577 58.867 58.200 0.150 0.000 0.957 121 S CB -0.167 63.145 63.200 0.185 0.000 0.773 121 S HN 0.204 nan 8.310 nan 0.000 0.507 122 K N -0.439 120.043 120.400 0.137 0.000 3.407 122 K HA -0.229 4.092 4.320 0.001 0.000 0.312 122 K C 1.203 177.784 176.600 -0.031 0.000 1.302 122 K CA 0.522 56.860 56.287 0.085 0.000 0.931 122 K CB -2.249 30.327 32.500 0.126 0.000 1.257 122 K HN 0.537 nan 8.250 nan 0.000 0.454 123 A N 0.578 123.391 122.820 -0.012 0.000 1.902 123 A HA -0.050 4.271 4.320 0.001 0.000 0.217 123 A C 1.004 178.431 177.584 -0.262 0.000 1.181 123 A CA 1.281 53.160 52.037 -0.263 0.000 0.623 123 A CB 0.065 19.070 19.000 0.008 0.000 0.818 123 A HN 0.253 nan 8.150 nan 0.000 0.443 124 L N 0.772 121.910 121.223 -0.142 0.000 2.301 124 L HA 0.405 4.746 4.340 0.001 0.000 0.278 124 L C -1.025 175.788 176.870 -0.094 0.000 1.022 124 L CA -0.688 54.070 54.840 -0.135 0.000 0.854 124 L CB 1.159 43.155 42.059 -0.105 0.000 1.226 124 L HN 0.149 nan 8.230 nan 0.000 0.429 125 D N 4.345 124.684 120.400 -0.102 0.000 2.365 125 D HA 0.109 4.749 4.640 0.001 0.000 0.237 125 D C 1.065 177.340 176.300 -0.042 0.000 1.190 125 D CA 0.049 54.012 54.000 -0.063 0.000 0.867 125 D CB 0.806 41.566 40.800 -0.066 0.000 1.050 125 D HN 0.618 nan 8.370 nan 0.000 0.491 126 L N 2.814 124.022 121.223 -0.025 0.000 2.362 126 L HA -0.114 4.227 4.340 0.001 0.000 0.219 126 L C 2.369 179.241 176.870 0.003 0.000 1.134 126 L CA 1.174 56.009 54.840 -0.009 0.000 0.807 126 L CB -0.506 41.552 42.059 -0.003 0.000 0.927 126 L HN 0.492 nan 8.230 nan 0.000 0.447 127 T N -3.496 111.057 114.554 -0.001 0.000 3.007 127 T HA -0.151 4.200 4.350 0.001 0.000 0.270 127 T C 1.631 176.336 174.700 0.009 0.000 1.107 127 T CA 0.714 62.816 62.100 0.004 0.000 1.118 127 T CB -0.158 68.711 68.868 0.000 0.000 0.889 127 T HN 0.303 nan 8.240 nan 0.000 0.506 128 K N 0.569 120.971 120.400 0.004 0.000 2.432 128 K HA 0.265 4.586 4.320 0.001 0.000 0.196 128 K C 1.370 178.005 176.600 0.059 0.000 1.038 128 K CA 0.359 56.653 56.287 0.013 0.000 0.986 128 K CB -0.070 32.419 32.500 -0.019 0.000 0.782 128 K HN 0.403 nan 8.250 nan 0.000 0.485 129 L N 1.299 122.570 121.223 0.080 0.000 2.653 129 L HA 0.116 4.456 4.340 0.001 0.000 0.231 129 L C -0.040 176.932 176.870 0.169 0.000 1.153 129 L CA -0.252 54.705 54.840 0.195 0.000 0.933 129 L CB 0.352 42.506 42.059 0.159 0.000 1.175 129 L HN -0.134 nan 8.230 nan 0.000 0.473 130 V N 0.605 120.562 119.914 0.072 0.000 2.546 130 V HA 0.139 4.260 4.120 0.001 0.000 0.284 130 V C 1.137 177.216 176.094 -0.026 0.000 1.050 130 V CA 0.100 62.397 62.300 -0.004 0.000 0.981 130 V CB 2.229 34.046 31.823 -0.010 0.000 0.990 130 V HN 0.175 nan 8.190 nan 0.000 0.474 131 I N 2.124 122.621 120.570 -0.122 0.000 2.899 131 I HA 0.218 4.388 4.170 0.001 0.000 0.257 131 I C 0.695 176.756 176.117 -0.094 0.000 1.115 131 I CA 0.498 61.715 61.300 -0.140 0.000 1.451 131 I CB 0.449 38.264 38.000 -0.309 0.000 1.251 131 I HN 0.605 nan 8.210 nan 0.000 0.456 132 E N 1.549 121.686 120.200 -0.105 0.000 2.255 132 E HA 0.342 4.693 4.350 0.001 0.000 0.256 132 E C -2.586 173.976 176.600 -0.063 0.000 0.887 132 E CA -2.579 53.777 56.400 -0.072 0.000 0.782 132 E CB 1.410 31.065 29.700 -0.076 0.000 1.214 132 E HN -0.157 nan 8.360 nan 0.000 0.417 133 P HA 0.071 nan 4.420 nan 0.000 0.260 133 P C 0.711 177.990 177.300 -0.035 0.000 1.172 133 P CA 1.527 64.606 63.100 -0.034 0.000 0.760 133 P CB 0.719 32.406 31.700 -0.022 0.000 0.773 134 G N 1.554 110.332 108.800 -0.035 0.000 2.234 134 G HA2 -0.372 3.588 3.960 0.001 0.000 0.260 134 G HA3 -0.372 3.588 3.960 0.001 0.000 0.260 134 G C 0.977 175.851 174.900 -0.044 0.000 0.987 134 G CA 0.922 46.002 45.100 -0.032 0.000 0.625 134 G HN 0.833 nan 8.290 nan 0.000 0.532 135 K N -1.016 119.349 120.400 -0.059 0.000 2.424 135 K HA 0.761 5.082 4.320 0.001 0.000 0.200 135 K C 1.044 177.585 176.600 -0.097 0.000 1.279 135 K CA 1.989 58.235 56.287 -0.068 0.000 0.918 135 K CB 0.374 32.837 32.500 -0.061 0.000 1.287 135 K HN 2.058 nan 8.250 nan 0.000 0.502 136 S N -0.160 115.467 115.700 -0.122 0.000 2.572 136 S HA 0.659 5.129 4.470 0.001 0.000 0.274 136 S C -0.554 173.916 174.600 -0.217 0.000 1.150 136 S CA -0.031 58.062 58.200 -0.178 0.000 0.944 136 S CB 0.828 63.908 63.200 -0.199 0.000 1.071 136 S HN 1.253 nan 8.310 nan 0.000 0.479 137 V N -0.840 118.928 119.914 -0.244 0.000 3.159 137 V HA 0.807 4.927 4.120 0.001 0.000 0.308 137 V C -1.407 174.534 176.094 -0.256 0.000 1.190 137 V CA -1.516 60.649 62.300 -0.225 0.000 1.037 137 V CB 0.857 32.611 31.823 -0.115 0.000 1.060 137 V HN 0.982 nan 8.190 nan 0.000 0.437 138 W N 0.397 121.667 121.300 -0.050 0.000 2.272 138 W HA 0.628 5.289 4.660 0.000 0.000 0.318 138 W C 0.375 176.842 176.519 -0.087 0.000 1.255 138 W CA -0.042 57.277 57.345 -0.044 0.000 1.200 138 W CB 1.378 30.821 29.460 -0.029 0.000 1.170 138 W HN 0.614 nan 8.180 nan 0.000 0.549 139 T N 3.108 117.774 114.554 0.186 0.000 2.767 139 T HA 0.343 4.694 4.350 0.001 0.000 0.284 139 T C -0.503 174.179 174.700 -0.031 0.000 0.973 139 T CA -0.598 61.472 62.100 -0.049 0.000 0.996 139 T CB 0.779 69.528 68.868 -0.199 0.000 0.927 139 T HN 0.071 nan 8.240 nan 0.000 0.456 140 V N 4.585 124.427 119.914 -0.120 0.000 2.318 140 V HA 0.290 4.411 4.120 0.001 0.000 0.271 140 V C -0.662 175.374 176.094 -0.098 0.000 1.030 140 V CA -1.044 61.228 62.300 -0.047 0.000 0.844 140 V CB 0.227 32.023 31.823 -0.043 0.000 1.015 140 V HN 0.845 nan 8.190 nan 0.000 0.460 141 W N 5.650 126.973 121.300 0.038 0.000 2.358 141 W HA 0.552 5.213 4.660 0.001 0.000 0.307 141 W C -0.210 176.324 176.519 0.025 0.000 1.203 141 W CA -0.519 56.848 57.345 0.037 0.000 1.279 141 W CB 0.938 30.421 29.460 0.039 0.000 1.264 141 W HN 0.373 nan 8.180 nan 0.000 0.474 142 L N 5.607 126.969 121.223 0.231 0.000 2.276 142 L HA 0.429 4.770 4.340 0.001 0.000 0.286 142 L C -0.734 176.238 176.870 0.172 0.000 1.024 142 L CA -0.225 54.707 54.840 0.153 0.000 0.826 142 L CB 0.350 42.465 42.059 0.094 0.000 1.211 142 L HN 0.301 nan 8.230 nan 0.000 0.422 143 D N 4.984 125.470 120.400 0.143 0.000 2.344 143 D HA 0.375 5.016 4.640 0.001 0.000 0.239 143 D C -0.978 175.420 176.300 0.164 0.000 1.064 143 D CA -0.162 53.935 54.000 0.161 0.000 0.829 143 D CB 2.610 43.460 40.800 0.083 0.000 1.129 143 D HN 0.239 nan 8.370 nan 0.000 0.506 144 V N 3.657 123.740 119.914 0.283 0.000 2.376 144 V HA 0.200 4.320 4.120 0.001 0.000 0.287 144 V C -1.013 175.332 176.094 0.419 0.000 1.015 144 V CA -0.723 61.735 62.300 0.264 0.000 0.834 144 V CB 0.794 32.711 31.823 0.157 0.000 1.001 144 V HN 0.392 nan 8.190 nan 0.000 0.428 145 Y N 3.406 123.743 120.300 0.062 0.000 2.334 145 Y HA 0.481 5.031 4.550 0.001 0.000 0.336 145 Y C 0.227 176.173 175.900 0.077 0.000 0.960 145 Y CA -1.203 56.940 58.100 0.072 0.000 1.164 145 Y CB 2.018 40.522 38.460 0.074 0.000 1.155 145 Y HN 0.382 nan 8.280 nan 0.000 0.478 146 V N 6.594 126.596 119.914 0.146 0.000 2.372 146 V HA 0.059 4.179 4.120 0.001 0.000 0.261 146 V C 1.035 177.233 176.094 0.173 0.000 1.055 146 V CA 0.160 62.546 62.300 0.145 0.000 0.930 146 V CB 0.279 32.200 31.823 0.163 0.000 1.031 146 V HN 0.820 nan 8.190 nan 0.000 0.479 147 L N 2.233 123.546 121.223 0.151 0.000 2.307 147 L HA 0.311 4.651 4.340 0.001 0.000 0.211 147 L C 0.432 177.381 176.870 0.131 0.000 1.099 147 L CA 0.774 55.700 54.840 0.143 0.000 0.816 147 L CB 0.245 42.374 42.059 0.117 0.000 0.952 147 L HN 0.574 nan 8.230 nan 0.000 0.455 148 D N -1.159 119.315 120.400 0.123 0.000 2.616 148 D HA 0.131 4.772 4.640 0.001 0.000 0.238 148 D C -1.557 174.826 176.300 0.138 0.000 1.354 148 D CA -0.452 53.618 54.000 0.116 0.000 0.970 148 D CB 1.152 41.992 40.800 0.066 0.000 1.369 148 D HN -0.094 nan 8.370 nan 0.000 0.585 149 Y N 2.305 122.648 120.300 0.072 0.000 2.600 149 Y HA 0.472 5.022 4.550 0.001 0.000 0.351 149 Y C 1.140 177.072 175.900 0.053 0.000 1.042 149 Y CA 0.032 58.171 58.100 0.065 0.000 1.333 149 Y CB 0.951 39.417 38.460 0.010 0.000 1.172 149 Y HN 0.516 nan 8.280 nan 0.000 0.517 150 G N 2.795 111.598 108.800 0.004 0.000 3.651 150 G HA2 0.450 4.411 3.960 0.001 0.000 0.279 150 G HA3 0.450 4.411 3.960 0.001 0.000 0.279 150 G C 0.182 175.076 174.900 -0.011 0.000 1.024 150 G CA 0.066 45.195 45.100 0.048 0.000 0.813 150 G HN 1.105 nan 8.290 nan 0.000 0.518 151 G N 0.381 109.099 108.800 -0.138 0.000 2.697 151 G HA2 0.201 4.161 3.960 0.001 0.000 0.686 151 G HA3 0.201 4.161 3.960 0.001 0.000 0.686 151 G C -0.037 174.772 174.900 -0.151 0.000 1.179 151 G CA -0.046 44.997 45.100 -0.095 0.000 0.765 151 G HN 1.111 nan 8.290 nan 0.000 0.649 152 N N -1.382 117.252 118.700 -0.110 0.000 2.725 152 N HA -0.200 4.541 4.740 0.001 0.000 0.251 152 N C 1.715 177.161 175.510 -0.108 0.000 1.031 152 N CA 2.320 55.324 53.050 -0.076 0.000 0.720 152 N CB -1.006 37.459 38.487 -0.037 0.000 0.930 152 N HN 2.091 nan 8.380 nan 0.000 0.543 153 V N -2.263 117.517 119.914 -0.223 0.000 2.626 153 V HA -0.146 3.975 4.120 0.001 0.000 0.252 153 V C 2.258 178.310 176.094 -0.070 0.000 1.067 153 V CA 1.735 63.908 62.300 -0.212 0.000 1.081 153 V CB -0.599 30.987 31.823 -0.396 0.000 0.686 153 V HN 0.383 nan 8.190 nan 0.000 0.468 154 L N 1.840 123.042 121.223 -0.034 0.000 2.013 154 L HA -0.166 4.174 4.340 0.001 0.000 0.212 154 L C 2.110 178.997 176.870 0.029 0.000 1.073 154 L CA 2.649 57.492 54.840 0.004 0.000 0.753 154 L CB -1.106 40.958 42.059 0.008 0.000 0.890 154 L HN 0.339 nan 8.230 nan 0.000 0.432 155 D N -0.281 120.152 120.400 0.055 0.000 2.183 155 D HA -0.067 4.573 4.640 0.001 0.000 0.203 155 D C 2.208 178.547 176.300 0.065 0.000 0.969 155 D CA 1.362 55.423 54.000 0.100 0.000 0.842 155 D CB -0.259 40.678 40.800 0.228 0.000 0.957 155 D HN 0.511 nan 8.370 nan 0.000 0.484 156 A N 0.113 122.957 122.820 0.040 0.000 1.930 156 A HA -0.156 4.164 4.320 0.001 0.000 0.217 156 A C 2.405 179.996 177.584 0.012 0.000 1.175 156 A CA 0.979 53.024 52.037 0.014 0.000 0.627 156 A CB -0.878 18.118 19.000 -0.007 0.000 0.815 156 A HN 0.332 nan 8.150 nan 0.000 0.443 157 C N -1.139 118.172 119.300 0.018 0.000 2.425 157 C HA -0.070 4.390 4.460 0.001 0.000 0.277 157 C C 3.047 178.060 174.990 0.038 0.000 1.280 157 C CA 1.589 60.627 59.018 0.032 0.000 1.744 157 C CB -1.383 26.376 27.740 0.032 0.000 1.989 157 C HN 0.645 nan 8.230 nan 0.000 0.491 158 T N 1.419 115.995 114.554 0.038 0.000 2.777 158 T HA -0.095 4.256 4.350 0.001 0.000 0.266 158 T C 1.702 176.428 174.700 0.043 0.000 1.040 158 T CA 1.216 63.343 62.100 0.045 0.000 1.141 158 T CB -0.268 68.629 68.868 0.050 0.000 0.868 158 T HN 0.457 nan 8.240 nan 0.000 0.444 159 L N 0.710 121.948 121.223 0.025 0.000 2.046 159 L HA -0.072 4.269 4.340 0.001 0.000 0.208 159 L C 3.014 179.892 176.870 0.014 0.000 1.077 159 L CA 1.259 56.103 54.840 0.007 0.000 0.747 159 L CB -0.616 41.423 42.059 -0.032 0.000 0.896 159 L HN 0.235 nan 8.230 nan 0.000 0.432 160 A N -0.900 121.929 122.820 0.015 0.000 1.930 160 A HA -0.150 4.170 4.320 0.001 0.000 0.217 160 A C 2.500 180.111 177.584 0.046 0.000 1.175 160 A CA 1.847 53.897 52.037 0.022 0.000 0.627 160 A CB -0.475 18.539 19.000 0.024 0.000 0.815 160 A HN 0.355 nan 8.150 nan 0.000 0.443 161 S N -0.367 115.365 115.700 0.054 0.000 2.355 161 S HA -0.122 4.349 4.470 0.001 0.000 0.222 161 S C 1.919 176.562 174.600 0.072 0.000 1.031 161 S CA 1.439 59.675 58.200 0.061 0.000 0.993 161 S CB -0.467 62.767 63.200 0.058 0.000 0.859 161 S HN 0.334 nan 8.310 nan 0.000 0.453 162 V N 2.101 122.069 119.914 0.091 0.000 2.343 162 V HA -0.205 3.916 4.120 0.001 0.000 0.247 162 V C 2.645 178.867 176.094 0.214 0.000 1.051 162 V CA 1.736 64.129 62.300 0.155 0.000 1.036 162 V CB -1.212 30.713 31.823 0.170 0.000 0.654 162 V HN 0.536 nan 8.190 nan 0.000 0.451 163 A N -0.015 122.886 122.820 0.134 0.000 1.902 163 A HA -0.121 4.200 4.320 0.001 0.000 0.217 163 A C 2.429 180.084 177.584 0.118 0.000 1.181 163 A CA 2.099 54.207 52.037 0.118 0.000 0.623 163 A CB -0.816 18.210 19.000 0.044 0.000 0.818 163 A HN 0.576 nan 8.150 nan 0.000 0.443 164 A N -0.402 122.467 122.820 0.082 0.000 1.933 164 A HA -0.035 4.285 4.320 0.001 0.000 0.218 164 A C 2.183 179.793 177.584 0.044 0.000 1.175 164 A CA 1.499 53.572 52.037 0.061 0.000 0.628 164 A CB -0.555 18.476 19.000 0.051 0.000 0.814 164 A HN 0.477 nan 8.150 nan 0.000 0.444 165 L N -2.454 118.792 121.223 0.039 0.000 2.027 165 L HA -0.182 4.158 4.340 0.001 0.000 0.206 165 L C 2.543 179.368 176.870 -0.075 0.000 1.074 165 L CA 1.444 56.262 54.840 -0.036 0.000 0.745 165 L CB -0.640 41.380 42.059 -0.066 0.000 0.898 165 L HN 0.456 nan 8.230 nan 0.000 0.433 166 Y N -0.168 120.116 120.300 -0.027 0.000 2.207 166 Y HA -0.289 4.262 4.550 0.001 0.000 0.287 166 Y C 2.492 178.369 175.900 -0.039 0.000 1.156 166 Y CA 1.805 59.887 58.100 -0.030 0.000 1.182 166 Y CB -0.308 38.145 38.460 -0.012 0.000 0.979 166 Y HN 0.289 nan 8.280 nan 0.000 0.521 167 N N -0.325 118.442 118.700 0.111 0.000 2.461 167 N HA -0.065 4.676 4.740 0.001 0.000 0.188 167 N C -0.353 175.147 175.510 -0.017 0.000 1.134 167 N CA 0.205 53.285 53.050 0.049 0.000 0.878 167 N CB 0.113 38.631 38.487 0.051 0.000 0.972 167 N HN 0.109 nan 8.380 nan 0.000 0.456 168 T N 1.959 116.481 114.554 -0.053 0.000 2.779 168 T HA 0.109 4.459 4.350 0.001 0.000 0.296 168 T C -0.046 174.544 174.700 -0.183 0.000 0.938 168 T CA 0.096 62.129 62.100 -0.110 0.000 1.119 168 T CB 0.911 69.704 68.868 -0.126 0.000 0.891 168 T HN 0.061 nan 8.240 nan 0.000 0.526 169 K N 2.326 122.585 120.400 -0.236 0.000 2.298 169 K HA 0.408 4.729 4.320 0.001 0.000 0.280 169 K C -0.465 175.809 176.600 -0.543 0.000 1.032 169 K CA -0.537 55.513 56.287 -0.395 0.000 0.958 169 K CB 0.833 33.020 32.500 -0.522 0.000 0.978 169 K HN 0.279 nan 8.250 nan 0.000 0.472 170 V N 4.131 123.735 119.914 -0.517 0.000 2.417 170 V HA 0.260 4.380 4.120 0.001 0.000 0.291 170 V C -0.765 175.073 176.094 -0.428 0.000 1.024 170 V CA -0.831 61.159 62.300 -0.518 0.000 0.861 170 V CB 0.499 32.085 31.823 -0.395 0.000 0.985 170 V HN 0.568 nan 8.190 nan 0.000 0.436 171 Y N 2.010 122.239 120.300 -0.118 0.000 2.403 171 Y HA 0.585 5.135 4.550 0.001 0.000 0.323 171 Y C 0.877 176.854 175.900 0.127 0.000 1.226 171 Y CA -0.626 57.487 58.100 0.021 0.000 1.235 171 Y CB 0.906 39.394 38.460 0.046 0.000 1.248 171 Y HN 0.628 nan 8.280 nan 0.000 0.489 172 K N 1.126 121.694 120.400 0.281 0.000 2.436 172 K HA 0.457 4.777 4.320 0.001 0.000 0.275 172 K C -0.799 175.930 176.600 0.215 0.000 0.999 172 K CA -0.352 56.057 56.287 0.203 0.000 0.980 172 K CB -0.085 32.497 32.500 0.136 0.000 0.919 172 K HN 0.514 nan 8.250 nan 0.000 0.484 173 V N 1.867 121.887 119.914 0.177 0.000 2.398 173 V HA 0.620 4.740 4.120 0.001 0.000 0.286 173 V C 0.505 176.633 176.094 0.057 0.000 1.026 173 V CA -0.501 61.867 62.300 0.114 0.000 0.868 173 V CB 1.046 32.909 31.823 0.067 0.000 0.982 173 V HN 1.027 nan 8.190 nan 0.000 0.443 174 E N 2.761 122.983 120.200 0.036 0.000 2.156 174 E HA 0.666 5.016 4.350 0.001 0.000 0.279 174 E C 0.019 176.619 176.600 -0.000 0.000 0.965 174 E CA -0.332 56.080 56.400 0.020 0.000 0.789 174 E CB 1.356 31.068 29.700 0.020 0.000 1.098 174 E HN 1.007 nan 8.360 nan 0.000 0.397 175 Q N 0.033 119.831 119.800 -0.003 0.000 2.279 175 Q HA 0.601 4.942 4.340 0.001 0.000 0.256 175 Q C 0.290 176.284 176.000 -0.010 0.000 0.937 175 Q CA 0.173 55.969 55.803 -0.012 0.000 0.933 175 Q CB -0.223 28.508 28.738 -0.012 0.000 1.189 175 Q HN 1.511 nan 8.270 nan 0.000 0.417 181 S N 2.230 117.914 115.700 -0.028 0.000 2.599 181 S HA 0.971 5.441 4.470 0.001 0.000 0.294 181 S C -0.539 174.072 174.600 0.018 0.000 1.094 181 S CA -0.769 57.425 58.200 -0.010 0.000 0.931 181 S CB 1.728 64.926 63.200 -0.004 0.000 1.093 181 S HN 2.069 nan 8.310 nan 0.000 0.488 182 V N 3.065 123.006 119.914 0.044 0.000 2.394 182 V HA 0.419 4.540 4.120 0.001 0.000 0.282 182 V C -0.232 175.892 176.094 0.050 0.000 1.031 182 V CA -0.931 61.435 62.300 0.109 0.000 0.881 182 V CB 1.139 33.074 31.823 0.186 0.000 0.982 182 V HN 0.843 nan 8.190 nan 0.000 0.451 183 N N 4.323 123.064 118.700 0.069 0.000 2.485 183 N HA 0.251 4.991 4.740 0.001 0.000 0.243 183 N C 0.602 176.102 175.510 -0.016 0.000 0.987 183 N CA -0.250 52.813 53.050 0.021 0.000 0.940 183 N CB 1.029 39.544 38.487 0.047 0.000 1.122 183 N HN 0.546 nan 8.380 nan 0.000 0.509 184 K N 1.998 122.285 120.400 -0.188 0.000 2.487 184 K HA 0.128 4.448 4.320 0.001 0.000 0.192 184 K C 0.379 176.886 176.600 -0.155 0.000 1.027 184 K CA 0.094 56.078 56.287 -0.506 0.000 1.054 184 K CB 0.328 32.419 32.500 -0.683 0.000 0.824 184 K HN 0.498 nan 8.250 nan 0.000 0.510 185 N N 1.245 119.934 118.700 -0.018 0.000 2.463 185 N HA -0.079 4.661 4.740 0.001 0.000 0.181 185 N C -0.190 175.383 175.510 0.105 0.000 1.078 185 N CA 0.634 53.709 53.050 0.043 0.000 0.902 185 N CB 0.434 38.934 38.487 0.020 0.000 0.970 185 N HN 0.288 nan 8.380 nan 0.000 0.451 186 E N 0.857 121.156 120.200 0.165 0.000 2.279 186 E HA 0.239 4.589 4.350 0.001 0.000 0.252 186 E C -1.264 175.463 176.600 0.213 0.000 0.894 186 E CA -0.333 56.159 56.400 0.153 0.000 0.785 186 E CB 1.537 31.300 29.700 0.105 0.000 1.237 186 E HN -0.247 nan 8.360 nan 0.000 0.418 187 V N 5.495 125.478 119.914 0.115 0.000 2.427 187 V HA 0.039 4.159 4.120 0.001 0.000 0.268 187 V C 1.158 177.230 176.094 -0.038 0.000 1.046 187 V CA -0.027 62.240 62.300 -0.055 0.000 0.970 187 V CB 0.967 32.707 31.823 -0.137 0.000 1.001 187 V HN 0.694 nan 8.190 nan 0.000 0.476 188 V N 2.169 122.055 119.914 -0.046 0.000 3.660 188 V HA 0.739 4.860 4.120 0.001 0.000 0.276 188 V C 0.681 176.746 176.094 -0.048 0.000 1.317 188 V CA 0.825 63.114 62.300 -0.019 0.000 1.097 188 V CB -0.008 31.831 31.823 0.028 0.000 0.863 188 V HN 0.913 nan 8.190 nan 0.000 0.438 189 G N -0.339 108.399 108.800 -0.104 0.000 2.506 189 G HA2 0.512 4.472 3.960 0.001 0.000 0.292 189 G HA3 0.512 4.472 3.960 0.001 0.000 0.292 189 G C -1.893 172.913 174.900 -0.157 0.000 1.425 189 G CA -0.870 44.166 45.100 -0.107 0.000 0.788 189 G HN 0.038 nan 8.290 nan 0.000 0.490 190 K N -0.188 120.132 120.400 -0.133 0.000 2.267 190 K HA 0.556 4.876 4.320 0.001 0.000 0.246 190 K C -0.569 175.927 176.600 -0.172 0.000 0.954 190 K CA -1.056 55.141 56.287 -0.150 0.000 0.824 190 K CB 2.621 35.068 32.500 -0.089 0.000 1.167 190 K HN 0.407 nan 8.250 nan 0.000 0.431 191 L N 4.492 125.592 121.223 -0.206 0.000 2.540 191 L HA 0.047 4.387 4.340 0.001 0.000 0.276 191 L C -2.025 174.713 176.870 -0.220 0.000 1.212 191 L CA -0.487 54.218 54.840 -0.225 0.000 0.893 191 L CB -0.001 41.920 42.059 -0.230 0.000 1.138 191 L HN 0.364 nan 8.230 nan 0.000 0.491 192 P HA 0.267 nan 4.420 nan 0.000 0.291 192 P C -1.201 175.951 177.300 -0.247 0.000 1.340 192 P CA -0.303 62.688 63.100 -0.183 0.000 0.799 192 P CB 0.848 32.476 31.700 -0.120 0.000 0.917 193 L N 3.753 124.771 121.223 -0.342 0.000 2.334 193 L HA 0.411 4.751 4.340 0.001 0.000 0.273 193 L C 1.680 178.369 176.870 -0.301 0.000 1.013 193 L CA -0.594 53.995 54.840 -0.418 0.000 0.816 193 L CB 1.229 42.792 42.059 -0.826 0.000 1.278 193 L HN 0.165 nan 8.230 nan 0.000 0.431 194 N N 0.956 119.402 118.700 -0.423 0.000 2.300 194 N HA -0.023 4.718 4.740 0.001 0.000 0.179 194 N C -0.918 174.385 175.510 -0.345 0.000 1.016 194 N CA 0.963 53.705 53.050 -0.514 0.000 0.876 194 N CB 0.196 38.140 38.487 -0.904 0.000 0.979 194 N HN 0.549 nan 8.380 nan 0.000 0.432 195 Y N -3.268 117.109 120.300 0.130 0.000 2.765 195 Y HA 0.462 5.012 4.550 0.000 0.000 0.350 195 Y C -3.028 173.037 175.900 0.275 0.000 1.196 195 Y CA -2.432 55.786 58.100 0.197 0.000 1.119 195 Y CB -0.046 38.477 38.460 0.105 0.000 1.368 195 Y HN -0.225 nan 8.280 nan 0.000 0.463 196 P HA 0.495 nan 4.420 nan 0.000 0.276 196 P C -0.904 176.577 177.300 0.302 0.000 1.261 196 P CA -0.329 62.992 63.100 0.368 0.000 0.800 196 P CB 1.972 33.764 31.700 0.152 0.000 1.066 197 V N 0.242 120.288 119.914 0.219 0.000 2.962 197 V HA 0.540 4.661 4.120 0.001 0.000 0.313 197 V C 0.209 176.374 176.094 0.118 0.000 1.099 197 V CA -0.809 61.588 62.300 0.161 0.000 0.971 197 V CB 2.213 34.129 31.823 0.154 0.000 1.028 197 V HN 0.537 nan 8.190 nan 0.000 0.430 198 V N 0.033 120.018 119.914 0.118 0.000 2.914 198 V HA 0.845 4.966 4.120 0.001 0.000 0.314 198 V C -0.421 175.752 176.094 0.133 0.000 1.084 198 V CA -0.415 61.947 62.300 0.105 0.000 0.963 198 V CB 2.096 33.968 31.823 0.082 0.000 1.025 198 V HN 0.807 nan 8.190 nan 0.000 0.432 199 T N 5.309 119.933 114.554 0.117 0.000 2.823 199 T HA 0.723 5.073 4.350 0.001 0.000 0.279 199 T C -0.573 174.255 174.700 0.213 0.000 0.998 199 T CA -0.258 61.922 62.100 0.134 0.000 0.994 199 T CB 1.193 70.109 68.868 0.079 0.000 0.960 199 T HN 0.629 nan 8.240 nan 0.000 0.448 200 I N 2.726 123.466 120.570 0.283 0.000 2.410 200 I HA 0.372 4.542 4.170 0.001 0.000 0.286 200 I C 0.065 176.352 176.117 0.285 0.000 1.009 200 I CA -0.655 60.862 61.300 0.362 0.000 1.111 200 I CB 1.356 39.618 38.000 0.436 0.000 1.262 200 I HN 0.512 nan 8.210 nan 0.000 0.443 201 S N 5.254 121.068 115.700 0.189 0.000 2.451 201 S HA 0.661 5.131 4.470 0.001 0.000 0.301 201 S C -0.074 174.569 174.600 0.072 0.000 1.116 201 S CA -0.558 57.700 58.200 0.097 0.000 1.093 201 S CB 2.094 65.320 63.200 0.042 0.000 1.017 201 S HN 0.331 nan 8.310 nan 0.000 0.482 202 V N 2.712 122.687 119.914 0.101 0.000 2.409 202 V HA 0.719 4.840 4.120 0.001 0.000 0.291 202 V C 0.099 176.227 176.094 0.058 0.000 1.020 202 V CA -0.772 61.582 62.300 0.090 0.000 0.848 202 V CB 1.302 33.234 31.823 0.181 0.000 0.990 202 V HN 0.961 nan 8.190 nan 0.000 0.430 203 A N 4.355 127.192 122.820 0.029 0.000 2.312 203 A HA 0.684 5.004 4.320 0.001 0.000 0.326 203 A C -0.162 177.454 177.584 0.053 0.000 1.172 203 A CA -0.664 51.396 52.037 0.037 0.000 0.821 203 A CB 0.845 19.864 19.000 0.032 0.000 1.166 203 A HN 0.785 nan 8.150 nan 0.000 0.493 204 K N 2.251 122.689 120.400 0.064 0.000 2.262 204 K HA 0.516 4.836 4.320 0.001 0.000 0.282 204 K C -1.481 175.184 176.600 0.108 0.000 1.066 204 K CA -0.235 56.100 56.287 0.080 0.000 0.901 204 K CB 0.737 33.276 32.500 0.065 0.000 1.089 204 K HN 0.398 nan 8.250 nan 0.000 0.476 205 V N 4.005 124.019 119.914 0.165 0.000 2.325 205 V HA 0.229 4.349 4.120 0.001 0.000 0.280 205 V C 0.747 177.000 176.094 0.265 0.000 1.016 205 V CA 0.549 62.983 62.300 0.224 0.000 0.818 205 V CB -0.061 31.970 31.823 0.347 0.000 1.019 205 V HN 1.148 nan 8.190 nan 0.000 0.434 206 D N 4.175 124.677 120.400 0.171 0.000 4.049 206 D HA -0.324 4.317 4.640 0.001 0.000 0.154 206 D C 1.104 177.458 176.300 0.090 0.000 0.764 206 D CA 2.005 56.086 54.000 0.135 0.000 1.058 206 D CB -0.836 40.063 40.800 0.166 0.000 0.472 206 D HN 0.538 nan 8.370 nan 0.000 0.449 207 K N 0.277 120.704 120.400 0.045 0.000 2.387 207 K HA 0.311 4.631 4.320 0.001 0.000 0.198 207 K C -0.352 176.059 176.600 -0.315 0.000 1.022 207 K CA 0.119 56.304 56.287 -0.170 0.000 1.128 207 K CB 0.539 32.857 32.500 -0.303 0.000 0.853 207 K HN 0.706 nan 8.250 nan 0.000 0.523 208 Y N 0.348 120.691 120.300 0.073 0.000 2.487 208 Y HA 0.425 4.976 4.550 0.001 0.000 0.337 208 Y C 0.224 176.112 175.900 -0.020 0.000 1.076 208 Y CA -0.992 57.119 58.100 0.018 0.000 1.115 208 Y CB 1.495 39.973 38.460 0.030 0.000 1.235 208 Y HN -0.240 nan 8.280 nan 0.000 0.468 209 L N 2.804 124.083 121.223 0.093 0.000 2.346 209 L HA 0.731 5.071 4.340 0.001 0.000 0.276 209 L C -1.053 175.787 176.870 -0.051 0.000 1.006 209 L CA -1.019 53.839 54.840 0.030 0.000 0.817 209 L CB 1.876 43.951 42.059 0.027 0.000 1.272 209 L HN 0.355 nan 8.230 nan 0.000 0.421 210 V N 4.049 123.919 119.914 -0.073 0.000 2.638 210 V HA 0.485 4.606 4.120 0.001 0.000 0.306 210 V C -0.422 175.608 176.094 -0.106 0.000 1.052 210 V CA -0.516 61.694 62.300 -0.149 0.000 0.885 210 V CB 2.586 34.263 31.823 -0.243 0.000 0.999 210 V HN 0.421 nan 8.190 nan 0.000 0.424 211 V N 5.625 125.455 119.914 -0.140 0.000 2.546 211 V HA 0.380 4.501 4.120 0.001 0.000 0.284 211 V C 0.374 176.276 176.094 -0.320 0.000 1.050 211 V CA 0.362 62.547 62.300 -0.190 0.000 0.981 211 V CB 1.144 32.860 31.823 -0.178 0.000 0.990 211 V HN 1.179 nan 8.190 nan 0.000 0.474 212 D N 3.482 123.650 120.400 -0.386 0.000 2.848 212 D HA -0.111 4.530 4.640 0.001 0.000 0.245 212 D C -2.308 173.870 176.300 -0.202 0.000 1.122 212 D CA -0.074 53.664 54.000 -0.437 0.000 0.769 212 D CB -0.164 40.105 40.800 -0.884 0.000 1.025 212 D HN 0.425 nan 8.370 nan 0.000 0.423 213 P HA 0.120 nan 4.420 nan 0.000 0.267 213 P C 0.124 177.410 177.300 -0.024 0.000 1.205 213 P CA -0.031 63.043 63.100 -0.043 0.000 0.765 213 P CB 0.695 32.390 31.700 -0.009 0.000 0.828 214 D N 2.732 123.133 120.400 0.002 0.000 2.447 214 D HA 0.006 4.647 4.640 0.001 0.000 0.265 214 D C 1.271 177.598 176.300 0.044 0.000 1.250 214 D CA -0.532 53.479 54.000 0.019 0.000 1.046 214 D CB -0.106 40.709 40.800 0.025 0.000 1.095 214 D HN 0.031 nan 8.370 nan 0.000 0.555 215 L N 0.005 121.266 121.223 0.063 0.000 2.017 215 L HA -0.123 4.218 4.340 0.001 0.000 0.208 215 L C 1.573 178.491 176.870 0.080 0.000 1.073 215 L CA 1.903 56.800 54.840 0.095 0.000 0.745 215 L CB -1.051 41.085 42.059 0.130 0.000 0.894 215 L HN 0.381 nan 8.230 nan 0.000 0.432 216 D N -0.595 119.845 120.400 0.066 0.000 2.117 216 D HA -0.175 4.466 4.640 0.001 0.000 0.197 216 D C 2.124 178.459 176.300 0.057 0.000 0.987 216 D CA 1.231 55.264 54.000 0.054 0.000 0.829 216 D CB 0.063 40.887 40.800 0.040 0.000 0.961 216 D HN 0.470 nan 8.370 nan 0.000 0.460 217 E N 0.574 120.815 120.200 0.068 0.000 2.106 217 E HA -0.130 4.220 4.350 0.001 0.000 0.192 217 E C 1.969 178.613 176.600 0.074 0.000 0.984 217 E CA 0.626 57.079 56.400 0.088 0.000 0.806 217 E CB -0.004 29.759 29.700 0.106 0.000 0.750 217 E HN 0.386 nan 8.360 nan 0.000 0.458 218 E N 0.356 120.594 120.200 0.063 0.000 2.153 218 E HA -0.115 4.235 4.350 0.001 0.000 0.194 218 E C 1.935 178.567 176.600 0.055 0.000 0.988 218 E CA 0.808 57.244 56.400 0.060 0.000 0.811 218 E CB 0.045 29.788 29.700 0.071 0.000 0.746 218 E HN 0.041 nan 8.360 nan 0.000 0.466 219 S N 0.566 116.299 115.700 0.054 0.000 2.522 219 S HA -0.033 4.437 4.470 0.001 0.000 0.227 219 S C 1.874 176.498 174.600 0.040 0.000 0.986 219 S CA 0.588 58.815 58.200 0.044 0.000 0.929 219 S CB -0.038 63.190 63.200 0.047 0.000 0.769 219 S HN 0.368 nan 8.310 nan 0.000 0.529 220 I N -1.185 119.413 120.570 0.047 0.000 4.082 220 I HA 0.356 4.527 4.170 0.001 0.000 0.337 220 I C 0.501 176.654 176.117 0.059 0.000 1.352 220 I CA -0.517 60.810 61.300 0.045 0.000 1.097 220 I CB -0.137 37.885 38.000 0.037 0.000 1.048 220 I HN 0.120 nan 8.210 nan 0.000 0.393 221 M N 0.490 120.129 119.600 0.065 0.000 2.240 221 M HA 0.286 4.766 4.480 0.001 0.000 0.333 221 M C -0.010 176.324 176.300 0.056 0.000 1.110 221 M CA 0.312 55.655 55.300 0.072 0.000 1.173 221 M CB 0.724 33.364 32.600 0.067 0.000 1.458 221 M HN -0.047 nan 8.290 nan 0.000 0.458 222 D N 1.534 121.969 120.400 0.058 0.000 2.103 222 D HA 0.207 4.847 4.640 0.001 0.000 0.199 222 D C 0.549 176.869 176.300 0.035 0.000 0.978 222 D CA 1.513 55.540 54.000 0.044 0.000 0.829 222 D CB 0.237 41.065 40.800 0.046 0.000 0.981 222 D HN 0.735 nan 8.370 nan 0.000 0.464 223 A N -0.373 122.468 122.820 0.036 0.000 2.564 223 A HA 0.558 4.878 4.320 0.001 0.000 0.291 223 A C -1.398 176.201 177.584 0.025 0.000 1.102 223 A CA -0.713 51.339 52.037 0.024 0.000 0.660 223 A CB 1.781 20.791 19.000 0.017 0.000 1.283 223 A HN 0.040 nan 8.150 nan 0.000 0.430 224 K N -0.078 120.327 120.400 0.009 0.000 2.508 224 K HA 0.848 5.168 4.320 0.001 0.000 0.260 224 K C -1.831 174.747 176.600 -0.037 0.000 0.949 224 K CA -0.556 55.733 56.287 0.002 0.000 0.834 224 K CB 2.143 34.646 32.500 0.006 0.000 1.365 224 K HN 1.028 nan 8.250 nan 0.000 0.437 225 I N 1.821 122.356 120.570 -0.058 0.000 2.619 225 I HA 0.395 4.565 4.170 0.001 0.000 0.292 225 I C -1.570 174.380 176.117 -0.278 0.000 1.100 225 I CA -0.361 60.815 61.300 -0.207 0.000 1.043 225 I CB 2.337 40.194 38.000 -0.237 0.000 1.239 225 I HN 0.942 nan 8.210 nan 0.000 0.420 226 S N 5.956 121.410 115.700 -0.409 0.000 2.500 226 S HA 0.737 5.207 4.470 0.001 0.000 0.301 226 S C -1.218 173.093 174.600 -0.482 0.000 1.092 226 S CA -0.491 57.547 58.200 -0.269 0.000 1.030 226 S CB 1.287 64.425 63.200 -0.104 0.000 1.031 226 S HN 0.408 nan 8.310 nan 0.000 0.483 227 F N 1.014 120.957 119.950 -0.012 0.000 2.529 227 F HA 0.565 5.092 4.527 0.000 0.000 0.320 227 F C 0.408 176.050 175.800 -0.264 0.000 1.118 227 F CA -0.644 57.262 58.000 -0.156 0.000 0.915 227 F CB 2.459 41.393 39.000 -0.110 0.000 1.161 227 F HN 0.564 nan 8.300 nan 0.000 0.445 228 S N 2.202 117.760 115.700 -0.236 0.000 2.489 228 S HA 0.668 5.138 4.470 0.001 0.000 0.291 228 S C -1.381 172.928 174.600 -0.485 0.000 1.151 228 S CA -0.592 57.483 58.200 -0.207 0.000 1.082 228 S CB 0.701 63.849 63.200 -0.088 0.000 1.019 228 S HN 0.436 nan 8.310 nan 0.000 0.492 229 Y N 0.523 120.862 120.300 0.064 0.000 2.477 229 Y HA 0.449 5.000 4.550 0.001 0.000 0.347 229 Y C 0.910 176.805 175.900 -0.008 0.000 0.981 229 Y CA -1.016 57.097 58.100 0.022 0.000 1.033 229 Y CB 1.562 40.028 38.460 0.011 0.000 1.245 229 Y HN 0.651 nan 8.280 nan 0.000 0.455 230 T N -1.561 113.044 114.554 0.084 0.000 2.862 230 T HA 0.295 4.646 4.350 0.001 0.000 0.276 230 T C -2.210 172.445 174.700 -0.076 0.000 0.974 230 T CA -2.219 59.834 62.100 -0.079 0.000 0.966 230 T CB 1.502 70.161 68.868 -0.348 0.000 1.072 230 T HN 0.287 nan 8.240 nan 0.000 0.538 231 P HA -0.065 nan 4.420 nan 0.000 0.221 231 P C 0.934 178.180 177.300 -0.091 0.000 1.145 231 P CA 0.910 63.954 63.100 -0.092 0.000 0.795 231 P CB -0.127 31.529 31.700 -0.074 0.000 0.775 232 D N -1.230 119.094 120.400 -0.127 0.000 2.363 232 D HA -0.069 4.571 4.640 0.001 0.000 0.226 232 D C 0.647 176.925 176.300 -0.037 0.000 1.020 232 D CA 0.156 54.109 54.000 -0.078 0.000 0.892 232 D CB -0.665 40.084 40.800 -0.085 0.000 0.900 232 D HN -0.099 nan 8.370 nan 0.000 0.531 233 L N -0.870 120.348 121.223 -0.008 0.000 4.040 233 L HA -0.227 4.114 4.340 0.001 0.000 0.410 233 L C 0.144 177.102 176.870 0.147 0.000 1.187 233 L CA 0.308 55.190 54.840 0.069 0.000 0.956 233 L CB -2.422 39.608 42.059 -0.049 0.000 2.022 233 L HN 0.224 nan 8.230 nan 0.000 0.897 234 K N -0.101 120.352 120.400 0.087 0.000 2.355 234 K HA 0.350 4.670 4.320 0.001 0.000 0.270 234 K C 0.608 177.270 176.600 0.103 0.000 1.003 234 K CA -0.495 55.836 56.287 0.074 0.000 0.957 234 K CB 0.660 33.167 32.500 0.011 0.000 0.939 234 K HN 0.150 nan 8.250 nan 0.000 0.482 235 I N 2.834 123.425 120.570 0.035 0.000 2.352 235 I HA -0.003 4.167 4.170 0.001 0.000 0.290 235 I C 0.785 176.854 176.117 -0.080 0.000 1.036 235 I CA -0.108 61.120 61.300 -0.120 0.000 1.336 235 I CB 1.240 39.205 38.000 -0.058 0.000 1.407 235 I HN 0.343 nan 8.210 nan 0.000 0.497 236 V N 5.404 125.249 119.914 -0.115 0.000 3.346 236 V HA 0.477 4.598 4.120 0.001 0.000 0.309 236 V C 0.438 176.501 176.094 -0.052 0.000 1.457 236 V CA 0.242 62.511 62.300 -0.051 0.000 1.069 236 V CB 0.523 32.331 31.823 -0.024 0.000 0.944 236 V HN 0.958 nan 8.190 nan 0.000 0.449 237 G N 0.344 109.095 108.800 -0.082 0.000 2.429 237 G HA2 0.504 4.465 3.960 0.001 0.000 0.300 237 G HA3 0.504 4.465 3.960 0.001 0.000 0.300 237 G C -1.650 173.190 174.900 -0.101 0.000 1.598 237 G CA -0.512 44.545 45.100 -0.072 0.000 0.863 237 G HN 0.013 nan 8.290 nan 0.000 0.614 238 I N 0.207 120.711 120.570 -0.110 0.000 2.656 238 I HA 0.568 4.739 4.170 0.001 0.000 0.292 238 I C -0.814 175.191 176.117 -0.188 0.000 1.144 238 I CA -0.823 60.354 61.300 -0.205 0.000 1.038 238 I CB 2.724 40.626 38.000 -0.165 0.000 1.244 238 I HN 0.502 nan 8.210 nan 0.000 0.420 239 Q N 5.339 124.991 119.800 -0.247 0.000 2.374 239 Q HA 0.282 4.622 4.340 0.001 0.000 0.250 239 Q C -1.177 174.708 176.000 -0.190 0.000 0.918 239 Q CA -0.672 55.031 55.803 -0.168 0.000 0.778 239 Q CB 1.793 30.463 28.738 -0.113 0.000 1.328 239 Q HN 0.520 nan 8.270 nan 0.000 0.445 240 K N 2.128 122.439 120.400 -0.150 0.000 2.322 240 K HA 0.483 4.804 4.320 0.001 0.000 0.283 240 K C -0.924 175.635 176.600 -0.068 0.000 1.042 240 K CA 0.058 56.279 56.287 -0.108 0.000 0.958 240 K CB 0.756 33.211 32.500 -0.074 0.000 0.984 240 K HN 0.594 nan 8.250 nan 0.000 0.473 241 S N 2.784 118.454 115.700 -0.051 0.000 2.569 241 S HA 0.803 5.274 4.470 0.001 0.000 0.280 241 S C -0.591 174.002 174.600 -0.012 0.000 1.111 241 S CA 0.291 58.474 58.200 -0.028 0.000 0.887 241 S CB 1.594 64.779 63.200 -0.025 0.000 1.095 241 S HN 1.152 nan 8.310 nan 0.000 0.476 242 G N 2.660 111.458 108.800 -0.003 0.000 2.612 242 G HA2 -0.077 3.883 3.960 0.001 0.000 0.686 242 G HA3 -0.077 3.883 3.960 0.001 0.000 0.686 242 G C -0.072 174.831 174.900 0.004 0.000 1.274 242 G CA -0.178 44.925 45.100 0.005 0.000 0.849 242 G HN 0.753 nan 8.290 nan 0.000 0.595 243 K N -0.156 120.250 120.400 0.009 0.000 2.296 243 K HA 0.121 4.441 4.320 0.001 0.000 0.200 243 K C 1.687 178.293 176.600 0.009 0.000 1.048 243 K CA 0.921 57.213 56.287 0.008 0.000 0.966 243 K CB 0.023 32.529 32.500 0.010 0.000 0.754 243 K HN 0.780 nan 8.250 nan 0.000 0.466 244 G N 0.503 109.310 108.800 0.012 0.000 2.462 244 G HA2 0.258 4.219 3.960 0.001 0.000 0.319 244 G HA3 0.258 4.219 3.960 0.001 0.000 0.319 244 G C -0.436 174.471 174.900 0.012 0.000 1.171 244 G CA -0.551 44.557 45.100 0.014 0.000 0.920 244 G HN 0.162 nan 8.290 nan 0.000 0.499 245 S N -0.666 115.042 115.700 0.013 0.000 2.722 245 S HA 0.811 5.282 4.470 0.001 0.000 0.292 245 S C -0.165 174.446 174.600 0.017 0.000 1.135 245 S CA -0.722 57.486 58.200 0.012 0.000 1.003 245 S CB 1.617 64.823 63.200 0.011 0.000 1.067 245 S HN 0.503 nan 8.310 nan 0.000 0.546 246 M N 1.768 121.379 119.600 0.018 0.000 2.572 246 M HA 0.420 4.900 4.480 0.001 0.000 0.299 246 M C -0.179 176.135 176.300 0.023 0.000 1.205 246 M CA -0.703 54.612 55.300 0.025 0.000 0.876 246 M CB 2.703 35.322 32.600 0.032 0.000 1.728 246 M HN 0.957 nan 8.290 nan 0.000 0.458 247 S N 0.887 116.602 115.700 0.024 0.000 2.632 247 S HA 0.406 4.877 4.470 0.001 0.000 0.267 247 S C 0.912 175.528 174.600 0.028 0.000 1.276 247 S CA -0.733 57.480 58.200 0.021 0.000 0.998 247 S CB 0.530 63.739 63.200 0.015 0.000 0.953 247 S HN 0.727 nan 8.310 nan 0.000 0.547 248 L N 0.495 121.733 121.223 0.025 0.000 2.079 248 L HA -0.189 4.152 4.340 0.001 0.000 0.210 248 L C 2.834 179.723 176.870 0.032 0.000 1.081 248 L CA 1.442 56.300 54.840 0.030 0.000 0.752 248 L CB -0.841 41.231 42.059 0.022 0.000 0.896 248 L HN 0.657 nan 8.230 nan 0.000 0.433 249 Q N -0.113 119.700 119.800 0.022 0.000 2.079 249 Q HA -0.167 4.173 4.340 0.001 0.000 0.200 249 Q C 1.971 177.985 176.000 0.022 0.000 0.974 249 Q CA 1.410 57.223 55.803 0.016 0.000 0.840 249 Q CB -0.245 28.497 28.738 0.006 0.000 0.898 249 Q HN 0.409 nan 8.270 nan 0.000 0.430 250 D N 0.227 120.643 120.400 0.028 0.000 2.133 250 D HA -0.167 4.474 4.640 0.001 0.000 0.195 250 D C 1.814 178.158 176.300 0.073 0.000 0.997 250 D CA 1.091 55.115 54.000 0.040 0.000 0.840 250 D CB -0.154 40.671 40.800 0.042 0.000 0.947 250 D HN 0.278 nan 8.370 nan 0.000 0.452 251 I N 0.812 121.435 120.570 0.088 0.000 2.252 251 I HA -0.236 3.935 4.170 0.001 0.000 0.245 251 I C 2.208 178.408 176.117 0.137 0.000 1.102 251 I CA 0.959 62.353 61.300 0.158 0.000 1.385 251 I CB -0.139 37.945 38.000 0.141 0.000 1.064 251 I HN -0.103 nan 8.210 nan 0.000 0.414 252 D N 0.761 121.201 120.400 0.067 0.000 2.104 252 D HA -0.274 4.367 4.640 0.001 0.000 0.194 252 D C 2.144 178.434 176.300 -0.016 0.000 0.994 252 D CA 1.602 55.614 54.000 0.020 0.000 0.830 252 D CB -0.091 40.717 40.800 0.014 0.000 0.959 252 D HN 0.301 nan 8.370 nan 0.000 0.452 253 Q N -0.478 119.321 119.800 -0.001 0.000 2.084 253 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 253 Q C 2.102 178.087 176.000 -0.026 0.000 0.978 253 Q CA 1.539 57.332 55.803 -0.017 0.000 0.844 253 Q CB -0.205 28.530 28.738 -0.006 0.000 0.898 253 Q HN 0.310 nan 8.270 nan 0.000 0.426 254 A N 1.103 123.937 122.820 0.023 0.000 1.883 254 A HA -0.246 4.075 4.320 0.001 0.000 0.217 254 A C 2.006 179.484 177.584 -0.177 0.000 1.186 254 A CA 1.748 53.822 52.037 0.062 0.000 0.624 254 A CB -0.761 18.404 19.000 0.274 0.000 0.822 254 A HN 0.480 nan 8.150 nan 0.000 0.444 255 E N 0.365 120.294 120.200 -0.451 0.000 2.077 255 E HA -0.196 4.155 4.350 0.001 0.000 0.193 255 E C 1.712 178.068 176.600 -0.406 0.000 0.989 255 E CA 1.283 57.128 56.400 -0.925 0.000 0.800 255 E CB -0.364 28.910 29.700 -0.710 0.000 0.746 255 E HN 0.580 nan 8.360 nan 0.000 0.452 256 N N -0.041 118.525 118.700 -0.222 0.000 2.120 256 N HA -0.103 4.638 4.740 0.001 0.000 0.188 256 N C 1.849 177.277 175.510 -0.136 0.000 1.024 256 N CA 1.780 54.742 53.050 -0.146 0.000 0.852 256 N CB -0.518 37.914 38.487 -0.092 0.000 1.003 256 N HN 0.174 nan 8.380 nan 0.000 0.424 257 T N 1.241 115.729 114.554 -0.111 0.000 2.777 257 T HA -0.033 4.317 4.350 0.001 0.000 0.266 257 T C 2.011 176.669 174.700 -0.070 0.000 1.040 257 T CA 1.283 63.339 62.100 -0.073 0.000 1.141 257 T CB -0.305 68.541 68.868 -0.037 0.000 0.868 257 T HN 0.321 nan 8.240 nan 0.000 0.444 258 A N 1.727 124.502 122.820 -0.075 0.000 1.883 258 A HA -0.154 4.166 4.320 0.001 0.000 0.217 258 A C 2.282 179.789 177.584 -0.129 0.000 1.186 258 A CA 2.039 54.089 52.037 0.021 0.000 0.624 258 A CB -0.628 18.458 19.000 0.143 0.000 0.822 258 A HN 0.434 nan 8.150 nan 0.000 0.444 259 R N 0.285 120.587 120.500 -0.329 0.000 2.081 259 R HA -0.147 4.193 4.340 0.001 0.000 0.235 259 R C 2.507 178.574 176.300 -0.388 0.000 1.131 259 R CA 2.034 57.736 56.100 -0.663 0.000 0.960 259 R CB -0.349 29.650 30.300 -0.502 0.000 0.856 259 R HN 0.668 nan 8.270 nan 0.000 0.436 260 S N -0.892 114.677 115.700 -0.217 0.000 2.370 260 S HA -0.150 4.321 4.470 0.001 0.000 0.226 260 S C 1.871 176.410 174.600 -0.102 0.000 1.033 260 S CA 1.804 59.922 58.200 -0.138 0.000 1.011 260 S CB -0.620 62.526 63.200 -0.091 0.000 0.852 260 S HN 0.376 nan 8.310 nan 0.000 0.457 261 T N 2.344 116.859 114.554 -0.065 0.000 2.821 261 T HA 0.201 4.551 4.350 0.001 0.000 0.267 261 T C 2.215 176.906 174.700 -0.016 0.000 1.046 261 T CA 1.136 63.246 62.100 0.017 0.000 1.139 261 T CB -0.777 68.166 68.868 0.125 0.000 0.871 261 T HN 0.639 nan 8.240 nan 0.000 0.454 262 A N 1.227 123.985 122.820 -0.103 0.000 1.908 262 A HA -0.078 4.242 4.320 0.001 0.000 0.218 262 A C 2.551 180.069 177.584 -0.110 0.000 1.181 262 A CA 1.432 53.400 52.037 -0.115 0.000 0.627 262 A CB -1.094 17.701 19.000 -0.342 0.000 0.818 262 A HN 0.356 nan 8.150 nan 0.000 0.445 263 V N 0.233 120.063 119.914 -0.139 0.000 2.252 263 V HA -0.344 3.776 4.120 0.001 0.000 0.249 263 V C 2.461 178.513 176.094 -0.069 0.000 1.056 263 V CA 2.561 64.800 62.300 -0.101 0.000 1.022 263 V CB -0.772 30.991 31.823 -0.100 0.000 0.641 263 V HN 0.584 nan 8.190 nan 0.000 0.445 264 K N -0.522 119.843 120.400 -0.059 0.000 2.097 264 K HA -0.137 4.183 4.320 0.001 0.000 0.205 264 K C 2.079 178.643 176.600 -0.060 0.000 1.050 264 K CA 1.221 57.480 56.287 -0.046 0.000 0.938 264 K CB -0.339 32.147 32.500 -0.023 0.000 0.718 264 K HN 0.259 nan 8.250 nan 0.000 0.442 265 L N 1.366 122.540 121.223 -0.083 0.000 2.056 265 L HA -0.084 4.257 4.340 0.001 0.000 0.207 265 L C 1.851 178.669 176.870 -0.087 0.000 1.078 265 L CA 1.399 56.157 54.840 -0.138 0.000 0.749 265 L CB -0.308 41.603 42.059 -0.246 0.000 0.901 265 L HN 0.109 nan 8.230 nan 0.000 0.433 266 L N -0.734 120.454 121.223 -0.058 0.000 2.042 266 L HA -0.193 4.147 4.340 0.001 0.000 0.210 266 L C 2.610 179.454 176.870 -0.042 0.000 1.076 266 L CA 1.132 55.951 54.840 -0.034 0.000 0.749 266 L CB -0.612 41.434 42.059 -0.022 0.000 0.893 266 L HN 0.269 nan 8.230 nan 0.000 0.432 267 E N -0.197 119.973 120.200 -0.050 0.000 2.106 267 E HA -0.252 4.099 4.350 0.001 0.000 0.192 267 E C 1.983 178.543 176.600 -0.067 0.000 0.984 267 E CA 1.129 57.496 56.400 -0.055 0.000 0.806 267 E CB -0.033 29.635 29.700 -0.052 0.000 0.750 267 E HN 0.531 nan 8.360 nan 0.000 0.458 268 E N 0.538 120.702 120.200 -0.060 0.000 2.072 268 E HA -0.172 4.178 4.350 0.001 0.000 0.191 268 E C 2.168 178.768 176.600 -0.001 0.000 0.985 268 E CA 0.645 57.008 56.400 -0.062 0.000 0.801 268 E CB -0.082 29.606 29.700 -0.020 0.000 0.750 268 E HN 0.085 nan 8.360 nan 0.000 0.452 269 L N 1.477 122.719 121.223 0.032 0.000 2.042 269 L HA -0.168 4.172 4.340 0.001 0.000 0.210 269 L C 1.971 178.830 176.870 -0.018 0.000 1.076 269 L CA 1.921 56.795 54.840 0.057 0.000 0.749 269 L CB -0.321 41.734 42.059 -0.006 0.000 0.893 269 L HN -0.002 nan 8.230 nan 0.000 0.432 270 K N -0.533 119.824 120.400 -0.072 0.000 2.097 270 K HA -0.174 4.146 4.320 0.001 0.000 0.206 270 K C 2.081 178.613 176.600 -0.114 0.000 1.049 270 K CA 1.627 57.845 56.287 -0.115 0.000 0.933 270 K CB -0.123 32.322 32.500 -0.092 0.000 0.717 270 K HN 0.361 nan 8.250 nan 0.000 0.442 271 K N -0.132 120.190 120.400 -0.131 0.000 2.026 271 K HA -0.175 4.145 4.320 0.001 0.000 0.208 271 K C 2.002 178.498 176.600 -0.174 0.000 1.048 271 K CA 1.662 57.844 56.287 -0.175 0.000 0.929 271 K CB -0.267 32.082 32.500 -0.252 0.000 0.713 271 K HN 0.336 nan 8.250 nan 0.000 0.439 272 H N 0.419 119.445 119.070 -0.073 0.000 2.421 272 H HA -0.030 4.527 4.556 0.001 0.000 0.298 272 H C 1.851 177.134 175.328 -0.076 0.000 1.087 272 H CA 1.047 57.057 56.048 -0.064 0.000 1.330 272 H CB 0.059 29.785 29.762 -0.061 0.000 1.388 272 H HN 0.046 nan 8.280 nan 0.000 0.526 273 L N -1.080 120.135 121.223 -0.013 0.000 2.418 273 L HA 0.128 4.469 4.340 0.001 0.000 0.218 273 L C 1.429 178.247 176.870 -0.087 0.000 1.125 273 L CA 0.458 55.239 54.840 -0.099 0.000 0.835 273 L CB 0.118 41.988 42.059 -0.315 0.000 0.953 273 L HN 0.492 nan 8.230 nan 0.000 0.454 274 G N 1.701 110.457 108.800 -0.074 0.000 2.198 274 G HA2 -0.273 3.687 3.960 0.001 0.000 0.257 274 G HA3 -0.273 3.687 3.960 0.001 0.000 0.257 274 G C 0.100 174.963 174.900 -0.062 0.000 1.042 274 G CA 0.661 45.727 45.100 -0.056 0.000 0.791 274 G HN 0.490 nan 8.290 nan 0.000 0.502 275 I N 0.000 120.512 120.570 -0.096 0.000 2.984 275 I HA 0.000 4.170 4.170 0.001 0.000 0.288 275 I CA 0.000 61.254 61.300 -0.076 0.000 1.566 275 I CB 0.000 37.930 38.000 -0.117 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494