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 3hea_1_E DATA FIRST_RESID 1 DATA SEQUENCE STFVAKDGTQ IYFKDWGSGK PVLFSHGWPL DADMWEYQME YLSSRGYRTI DATA SEQUENCE AFDRRGFGRS DQPWTGNDYD TFADDIAQLI EHLDLKEVTL VGFSMGGGDV DATA SEQUENCE ARYIARHGSA RVAGLVLLGA VTPIFGQKPD YPQGVPLDVF ARFKTELLKD DATA SEQUENCE RAQFISDFNA PFYGINKGQV VSQGVQTQTL QIALLASLKA TVDCVTAFAE DATA SEQUENCE TDFRPDMAKI DVPTLVIHGD GDQIVPFETT GKVAAELIKG AELKVYKDAP DATA SEQUENCE HGFAVTHAQQ LNEDLLAFLK R 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.155 174.600 -0.742 0.000 1.055 1 S CA 0.000 57.733 58.200 -0.778 0.000 1.107 1 S CB 0.000 62.410 63.200 -1.317 0.000 0.593 2 T N -0.284 114.116 114.554 -0.256 0.000 2.900 2 T HA 0.874 5.224 4.350 0.000 0.000 0.303 2 T C -1.041 173.820 174.700 0.267 0.000 1.142 2 T CA -0.900 61.224 62.100 0.039 0.000 1.007 2 T CB 1.358 70.238 68.868 0.019 0.000 1.156 2 T HN 0.909 nan 8.240 nan 0.000 0.490 3 F N -0.433 119.566 119.950 0.082 0.000 2.650 3 F HA 0.897 5.424 4.527 0.000 0.000 0.320 3 F C -1.787 173.986 175.800 -0.046 0.000 1.091 3 F CA -1.578 56.332 58.000 -0.150 0.000 0.962 3 F CB 1.194 39.874 39.000 -0.533 0.000 1.363 3 F HN 0.468 nan 8.300 nan 0.000 0.482 4 V N 2.366 122.281 119.914 0.002 0.000 2.384 4 V HA 0.719 4.839 4.120 0.000 0.000 0.287 4 V C 0.396 176.532 176.094 0.070 0.000 1.020 4 V CA -0.656 61.604 62.300 -0.067 0.000 0.850 4 V CB 0.714 32.544 31.823 0.012 0.000 0.987 4 V HN 1.162 nan 8.190 nan 0.000 0.436 5 A N 3.954 126.757 122.820 -0.029 0.000 2.346 5 A HA 0.312 4.632 4.320 0.000 0.000 0.252 5 A C 1.529 179.172 177.584 0.098 0.000 1.089 5 A CA 0.131 52.237 52.037 0.116 0.000 0.797 5 A CB 0.125 19.167 19.000 0.069 0.000 1.047 5 A HN 0.968 nan 8.150 nan 0.000 0.494 6 K N -0.034 120.432 120.400 0.111 0.000 2.107 6 K HA -0.255 4.065 4.320 0.000 0.000 0.211 6 K C 0.921 177.560 176.600 0.065 0.000 1.049 6 K CA 2.379 58.717 56.287 0.085 0.000 0.927 6 K CB -0.183 32.366 32.500 0.082 0.000 0.714 6 K HN 0.877 nan 8.250 nan 0.000 0.452 7 D N -1.855 118.581 120.400 0.060 0.000 2.328 7 D HA 0.044 4.684 4.640 0.000 0.000 0.226 7 D C 0.969 177.296 176.300 0.046 0.000 1.066 7 D CA 0.817 54.848 54.000 0.051 0.000 0.861 7 D CB 0.400 41.231 40.800 0.052 0.000 0.912 7 D HN 0.474 nan 8.370 nan 0.000 0.521 8 G N -0.740 108.084 108.800 0.041 0.000 2.179 8 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 8 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 8 G C 0.274 175.184 174.900 0.016 0.000 0.990 8 G CA 0.071 45.190 45.100 0.031 0.000 0.646 8 G HN 0.396 nan 8.290 nan 0.000 0.517 9 T N 1.760 116.321 114.554 0.011 0.000 2.752 9 T HA 0.413 4.763 4.350 0.000 0.000 0.295 9 T C 0.417 175.069 174.700 -0.080 0.000 0.923 9 T CA 0.271 62.367 62.100 -0.007 0.000 1.112 9 T CB 1.374 70.254 68.868 0.020 0.000 0.884 9 T HN 0.496 nan 8.240 nan 0.000 0.525 10 Q N 4.092 123.851 119.800 -0.068 0.000 2.297 10 Q HA 0.225 4.565 4.340 0.000 0.000 0.267 10 Q C -0.775 175.137 176.000 -0.145 0.000 1.006 10 Q CA -0.263 55.467 55.803 -0.121 0.000 0.896 10 Q CB 0.362 29.075 28.738 -0.041 0.000 1.186 10 Q HN 0.483 nan 8.270 nan 0.000 0.392 11 I N 5.009 125.377 120.570 -0.338 0.000 2.378 11 I HA 0.153 4.323 4.170 0.000 0.000 0.291 11 I C -0.574 175.556 176.117 0.022 0.000 0.992 11 I CA -0.753 60.404 61.300 -0.237 0.000 1.154 11 I CB 0.838 38.437 38.000 -0.669 0.000 1.315 11 I HN 0.713 nan 8.210 nan 0.000 0.448 12 Y N 8.565 128.918 120.300 0.087 0.000 2.319 12 Y HA 0.473 5.023 4.550 0.000 0.000 0.328 12 Y C -0.668 175.429 175.900 0.328 0.000 1.133 12 Y CA -0.229 57.948 58.100 0.128 0.000 1.265 12 Y CB 0.727 39.226 38.460 0.066 0.000 1.218 12 Y HN 0.420 nan 8.280 nan 0.000 0.508 13 F N 2.718 122.353 119.950 -0.525 0.000 2.645 13 F HA 0.696 5.223 4.527 0.000 0.000 0.310 13 F C -1.947 173.540 175.800 -0.522 0.000 1.102 13 F CA -1.610 56.219 58.000 -0.286 0.000 0.952 13 F CB 1.346 40.393 39.000 0.077 0.000 1.326 13 F HN 0.267 nan 8.300 nan 0.000 0.456 14 K N 1.032 121.327 120.400 -0.175 0.000 2.164 14 K HA 0.442 4.762 4.320 0.000 0.000 0.258 14 K C -1.750 174.821 176.600 -0.049 0.000 0.951 14 K CA -0.891 55.225 56.287 -0.285 0.000 0.844 14 K CB 1.784 33.961 32.500 -0.538 0.000 1.099 14 K HN 0.686 nan 8.250 nan 0.000 0.435 15 D N 2.706 123.127 120.400 0.035 0.000 2.421 15 D HA 0.209 4.849 4.640 0.000 0.000 0.254 15 D C -1.438 175.069 176.300 0.346 0.000 1.238 15 D CA -0.434 53.694 54.000 0.213 0.000 0.919 15 D CB 0.541 41.548 40.800 0.345 0.000 1.152 15 D HN 0.293 nan 8.370 nan 0.000 0.552 16 W N 3.119 124.489 121.300 0.117 0.000 2.573 16 W HA 0.661 5.321 4.660 -0.000 0.000 0.326 16 W C 0.995 177.567 176.519 0.088 0.000 1.049 16 W CA -0.457 56.940 57.345 0.087 0.000 1.220 16 W CB 1.168 30.677 29.460 0.081 0.000 1.373 16 W HN 0.651 nan 8.180 nan 0.000 0.507 17 G N 1.456 110.415 108.800 0.265 0.000 2.693 17 G HA2 0.095 4.055 3.960 0.000 0.000 0.226 17 G HA3 0.095 4.055 3.960 0.000 0.000 0.226 17 G C -0.466 174.513 174.900 0.131 0.000 1.354 17 G CA -0.186 45.012 45.100 0.164 0.000 0.873 17 G HN 1.235 nan 8.290 nan 0.000 0.562 18 S N -1.248 114.507 115.700 0.091 0.000 2.618 18 S HA 1.086 5.556 4.470 0.000 0.000 0.277 18 S C 0.448 175.066 174.600 0.031 0.000 1.138 18 S CA 0.601 58.837 58.200 0.059 0.000 0.844 18 S CB 1.764 64.983 63.200 0.031 0.000 1.127 18 S HN 3.148 nan 8.310 nan 0.000 0.474 19 G N 0.940 109.749 108.800 0.015 0.000 2.352 19 G HA2 0.088 4.048 3.960 0.000 0.000 0.324 19 G HA3 0.088 4.048 3.960 0.000 0.000 0.324 19 G C -1.607 173.309 174.900 0.028 0.000 1.249 19 G CA -1.080 44.004 45.100 -0.026 0.000 1.053 19 G HN 0.753 nan 8.290 nan 0.000 0.492 20 K N 1.759 122.181 120.400 0.036 0.000 2.448 20 K HA 0.283 4.603 4.320 0.000 0.000 0.278 20 K C -2.102 174.606 176.600 0.180 0.000 1.009 20 K CA -0.821 55.536 56.287 0.117 0.000 0.995 20 K CB 0.948 33.553 32.500 0.176 0.000 0.917 20 K HN 0.379 nan 8.250 nan 0.000 0.481 21 P HA 0.188 nan 4.420 nan 0.000 0.285 21 P C -0.697 176.611 177.300 0.014 0.000 1.259 21 P CA -0.511 62.629 63.100 0.068 0.000 0.794 21 P CB 0.973 32.683 31.700 0.016 0.000 0.940 22 V N 4.829 124.730 119.914 -0.022 0.000 2.407 22 V HA 0.352 4.472 4.120 0.000 0.000 0.291 22 V C 0.150 176.043 176.094 -0.334 0.000 1.018 22 V CA -0.654 61.511 62.300 -0.225 0.000 0.842 22 V CB 1.642 33.312 31.823 -0.255 0.000 0.996 22 V HN 0.471 nan 8.190 nan 0.000 0.426 23 L N 5.410 126.379 121.223 -0.425 0.000 2.313 23 L HA 0.691 5.031 4.340 0.000 0.000 0.283 23 L C -1.315 175.243 176.870 -0.519 0.000 1.013 23 L CA -0.264 54.391 54.840 -0.310 0.000 0.816 23 L CB 1.182 43.132 42.059 -0.182 0.000 1.236 23 L HN 0.495 nan 8.230 nan 0.000 0.419 24 F N 2.912 122.641 119.950 -0.368 0.000 2.436 24 F HA 0.408 4.935 4.527 0.000 0.000 0.340 24 F C 0.433 175.973 175.800 -0.434 0.000 1.113 24 F CA -0.365 57.168 58.000 -0.777 0.000 1.022 24 F CB 2.080 40.084 39.000 -1.660 0.000 1.128 24 F HN 0.331 nan 8.300 nan 0.000 0.466 25 S N 2.666 118.342 115.700 -0.039 0.000 2.566 25 S HA 0.361 4.831 4.470 0.000 0.000 0.324 25 S C -0.660 174.159 174.600 0.364 0.000 1.081 25 S CA -0.769 57.457 58.200 0.044 0.000 1.105 25 S CB -0.292 63.005 63.200 0.163 0.000 0.981 25 S HN 0.713 nan 8.310 nan 0.000 0.464 26 H N 2.458 121.689 119.070 0.270 0.000 2.671 26 H HA 0.677 5.233 4.556 0.000 0.000 0.372 26 H C 0.837 176.222 175.328 0.095 0.000 1.227 26 H CA -0.085 56.093 56.048 0.216 0.000 1.426 26 H CB 0.132 29.849 29.762 -0.073 0.000 1.480 26 H HN 0.581 nan 8.280 nan 0.000 0.611 27 G N -0.437 108.562 108.800 0.332 0.000 2.547 27 G HA2 0.209 4.169 3.960 0.000 0.000 0.291 27 G HA3 0.209 4.169 3.960 0.000 0.000 0.291 27 G C -1.302 173.739 174.900 0.236 0.000 1.211 27 G CA -1.146 44.106 45.100 0.253 0.000 0.950 27 G HN 0.806 nan 8.290 nan 0.000 0.504 28 W N 1.312 122.619 121.300 0.012 0.000 2.261 28 W HA 0.539 5.199 4.660 0.000 0.000 0.323 28 W C -1.870 174.699 176.519 0.083 0.000 1.243 28 W CA -2.088 55.261 57.345 0.007 0.000 1.210 28 W CB 1.603 31.150 29.460 0.145 0.000 1.149 28 W HN 0.273 nan 8.180 nan 0.000 0.562 29 P HA 0.199 nan 4.420 nan 0.000 0.201 29 P C -0.660 176.488 177.300 -0.252 0.000 1.874 29 P CA 0.100 62.769 63.100 -0.719 0.000 1.041 29 P CB 0.137 31.104 31.700 -1.223 0.000 1.827 30 L N 0.213 121.310 121.223 -0.210 0.000 2.935 30 L HA 0.633 4.973 4.340 0.000 0.000 0.214 30 L C 0.721 177.285 176.870 -0.510 0.000 1.574 30 L CA -0.655 54.033 54.840 -0.253 0.000 1.628 30 L CB 0.244 42.170 42.059 -0.221 0.000 2.455 30 L HN 0.119 nan 8.230 nan 0.000 0.578 31 D N -2.253 117.720 120.400 -0.712 0.000 2.946 31 D HA 0.256 4.896 4.640 0.000 0.000 0.337 31 D C 0.167 176.086 176.300 -0.635 0.000 1.332 31 D CA -0.038 53.383 54.000 -0.966 0.000 0.935 31 D CB 0.827 41.399 40.800 -0.379 0.000 1.440 31 D HN 0.400 nan 8.370 nan 0.000 0.540 32 A N -0.426 122.231 122.820 -0.271 0.000 2.070 32 A HA -0.121 4.199 4.320 0.000 0.000 0.220 32 A C 1.289 178.844 177.584 -0.047 0.000 1.159 32 A CA 1.820 53.858 52.037 0.002 0.000 0.656 32 A CB -0.904 18.160 19.000 0.107 0.000 0.800 32 A HN 0.503 nan 8.150 nan 0.000 0.453 33 D N -0.051 120.269 120.400 -0.133 0.000 2.263 33 D HA -0.166 4.474 4.640 0.000 0.000 0.208 33 D C 1.958 178.149 176.300 -0.182 0.000 0.971 33 D CA 1.544 55.465 54.000 -0.131 0.000 0.867 33 D CB -0.447 40.282 40.800 -0.119 0.000 0.929 33 D HN 0.790 nan 8.370 nan 0.000 0.492 34 M N -2.340 117.080 119.600 -0.301 0.000 2.358 34 M HA -0.081 4.399 4.480 0.000 0.000 0.264 34 M C 1.126 177.126 176.300 -0.500 0.000 1.064 34 M CA 1.280 56.318 55.300 -0.437 0.000 1.093 34 M CB -0.473 31.747 32.600 -0.633 0.000 1.401 34 M HN -0.021 nan 8.290 nan 0.000 0.440 35 W N 1.936 123.089 121.300 -0.245 0.000 3.278 35 W HA 0.155 4.815 4.660 0.000 0.000 0.308 35 W C 2.040 178.349 176.519 -0.349 0.000 1.253 35 W CA 0.071 57.186 57.345 -0.383 0.000 1.759 35 W CB 0.006 29.103 29.460 -0.605 0.000 1.093 35 W HN 0.443 nan 8.180 nan 0.000 0.648 36 E N -0.048 120.099 120.200 -0.088 0.000 2.130 36 E HA -0.285 4.065 4.350 0.000 0.000 0.196 36 E C 1.160 177.708 176.600 -0.088 0.000 0.998 36 E CA 1.498 57.823 56.400 -0.125 0.000 0.806 36 E CB -1.000 28.573 29.700 -0.212 0.000 0.738 36 E HN 0.373 nan 8.360 nan 0.000 0.459 37 Y N 1.143 121.477 120.300 0.057 0.000 2.314 37 Y HA -0.060 4.490 4.550 0.000 0.000 0.293 37 Y C 2.473 178.442 175.900 0.114 0.000 1.129 37 Y CA 1.213 59.363 58.100 0.084 0.000 1.201 37 Y CB -0.139 38.337 38.460 0.027 0.000 0.999 37 Y HN 0.023 nan 8.280 nan 0.000 0.541 38 Q N -0.419 119.491 119.800 0.183 0.000 2.119 38 Q HA -0.125 4.215 4.340 0.000 0.000 0.201 38 Q C 2.227 178.312 176.000 0.142 0.000 0.972 38 Q CA 1.485 57.370 55.803 0.137 0.000 0.847 38 Q CB -0.305 28.459 28.738 0.045 0.000 0.903 38 Q HN 0.503 nan 8.270 nan 0.000 0.433 39 M N -0.106 119.496 119.600 0.003 0.000 2.099 39 M HA -0.161 4.319 4.480 0.000 0.000 0.262 39 M C 2.118 178.643 176.300 0.376 0.000 1.067 39 M CA 1.318 56.695 55.300 0.128 0.000 1.124 39 M CB -0.252 32.315 32.600 -0.054 0.000 1.353 39 M HN 0.176 nan 8.290 nan 0.000 0.410 40 E N 0.171 120.605 120.200 0.391 0.000 2.077 40 E HA -0.230 4.120 4.350 0.000 0.000 0.193 40 E C 1.876 178.634 176.600 0.263 0.000 0.989 40 E CA 1.560 58.141 56.400 0.301 0.000 0.800 40 E CB -0.312 29.512 29.700 0.206 0.000 0.746 40 E HN 0.557 nan 8.360 nan 0.000 0.452 41 Y N 0.974 121.384 120.300 0.183 0.000 2.145 41 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 41 Y C 2.304 178.316 175.900 0.186 0.000 1.145 41 Y CA 1.837 60.038 58.100 0.167 0.000 1.148 41 Y CB -0.216 38.342 38.460 0.164 0.000 0.981 41 Y HN -0.005 nan 8.280 nan 0.000 0.507 42 L N -1.481 119.956 121.223 0.356 0.000 2.131 42 L HA -0.130 4.210 4.340 0.000 0.000 0.206 42 L C 2.386 179.446 176.870 0.317 0.000 1.087 42 L CA 1.125 56.156 54.840 0.319 0.000 0.767 42 L CB -0.540 41.712 42.059 0.322 0.000 0.917 42 L HN 0.053 nan 8.230 nan 0.000 0.441 43 S N -0.295 115.579 115.700 0.289 0.000 2.453 43 S HA -0.095 4.375 4.470 0.000 0.000 0.231 43 S C 1.951 176.630 174.600 0.132 0.000 1.005 43 S CA 1.230 59.578 58.200 0.246 0.000 0.949 43 S CB -0.082 63.299 63.200 0.302 0.000 0.774 43 S HN 0.555 nan 8.310 nan 0.000 0.510 44 S N 0.714 116.464 115.700 0.083 0.000 2.593 44 S HA 0.219 4.689 4.470 0.000 0.000 0.217 44 S C 0.920 175.509 174.600 -0.019 0.000 0.966 44 S CA -0.233 57.973 58.200 0.010 0.000 0.914 44 S CB -0.015 63.175 63.200 -0.016 0.000 0.776 44 S HN 0.326 nan 8.310 nan 0.000 0.523 45 R N 0.325 120.838 120.500 0.021 0.000 2.659 45 R HA 0.378 4.718 4.340 0.000 0.000 0.418 45 R C 0.845 177.160 176.300 0.025 0.000 1.076 45 R CA 0.227 56.338 56.100 0.018 0.000 1.093 45 R CB 0.627 30.922 30.300 -0.007 0.000 1.400 45 R HN 0.442 nan 8.270 nan 0.000 0.583 46 G N 0.277 109.062 108.800 -0.025 0.000 2.131 46 G HA2 -0.297 3.663 3.960 0.000 0.000 0.223 46 G HA3 -0.297 3.663 3.960 0.000 0.000 0.223 46 G C -0.414 174.284 174.900 -0.337 0.000 0.990 46 G CA -0.222 44.766 45.100 -0.186 0.000 0.671 46 G HN 0.270 nan 8.290 nan 0.000 0.521 47 Y N -0.579 119.760 120.300 0.065 0.000 2.487 47 Y HA 0.709 5.259 4.550 0.000 0.000 0.337 47 Y C 0.758 176.724 175.900 0.109 0.000 1.076 47 Y CA -1.126 57.024 58.100 0.084 0.000 1.115 47 Y CB 1.203 39.727 38.460 0.106 0.000 1.235 47 Y HN 0.145 nan 8.280 nan 0.000 0.468 48 R N 1.505 122.163 120.500 0.263 0.000 2.221 48 R HA 0.409 4.749 4.340 0.000 0.000 0.327 48 R C -1.003 175.437 176.300 0.234 0.000 1.033 48 R CA -0.306 55.924 56.100 0.216 0.000 0.887 48 R CB 0.487 30.874 30.300 0.145 0.000 1.057 48 R HN 0.854 nan 8.270 nan 0.000 0.455 49 T N 2.208 116.922 114.554 0.266 0.000 2.829 49 T HA 0.596 4.946 4.350 0.000 0.000 0.280 49 T C -0.195 174.606 174.700 0.169 0.000 0.999 49 T CA -0.798 61.464 62.100 0.270 0.000 0.983 49 T CB 1.244 70.326 68.868 0.357 0.000 0.968 49 T HN 0.378 nan 8.240 nan 0.000 0.446 50 I N 1.912 122.578 120.570 0.160 0.000 2.533 50 I HA 0.742 4.912 4.170 0.000 0.000 0.290 50 I C -0.236 175.970 176.117 0.148 0.000 1.056 50 I CA -0.882 60.488 61.300 0.117 0.000 1.057 50 I CB 2.124 40.174 38.000 0.082 0.000 1.240 50 I HN 1.058 nan 8.210 nan 0.000 0.423 51 A N 5.501 128.390 122.820 0.115 0.000 2.455 51 A HA 0.883 5.203 4.320 0.000 0.000 0.300 51 A C -1.129 176.610 177.584 0.258 0.000 1.040 51 A CA -0.508 51.605 52.037 0.126 0.000 0.697 51 A CB 1.007 20.010 19.000 0.005 0.000 1.265 51 A HN 0.605 nan 8.150 nan 0.000 0.407 52 F N -0.076 120.027 119.950 0.254 0.000 2.575 52 F HA 0.807 5.334 4.527 0.000 0.000 0.330 52 F C -0.783 175.249 175.800 0.385 0.000 1.056 52 F CA -1.307 56.885 58.000 0.320 0.000 0.964 52 F CB 1.091 40.256 39.000 0.275 0.000 1.258 52 F HN 0.321 nan 8.300 nan 0.000 0.484 53 D N 1.923 122.629 120.400 0.510 0.000 2.313 53 D HA 0.195 4.835 4.640 0.000 0.000 0.239 53 D C -0.023 176.659 176.300 0.637 0.000 1.142 53 D CA -0.267 53.983 54.000 0.417 0.000 0.847 53 D CB 1.178 42.167 40.800 0.315 0.000 1.082 53 D HN 0.622 nan 8.370 nan 0.000 0.480 54 R N 2.180 123.101 120.500 0.701 0.000 2.697 54 R HA -0.029 4.311 4.340 0.000 0.000 0.265 54 R C 0.404 176.996 176.300 0.486 0.000 1.009 54 R CA -0.451 55.960 56.100 0.519 0.000 1.099 54 R CB 0.622 30.913 30.300 -0.016 0.000 0.965 54 R HN 0.470 nan 8.270 nan 0.000 0.428 55 R N 2.535 123.259 120.500 0.373 0.000 2.566 55 R HA 0.043 4.383 4.340 0.000 0.000 0.273 55 R C 0.680 177.188 176.300 0.346 0.000 0.981 55 R CA 0.553 56.838 56.100 0.310 0.000 1.091 55 R CB 0.013 30.486 30.300 0.288 0.000 0.924 55 R HN 0.898 nan 8.270 nan 0.000 0.411 56 G N 1.306 110.200 108.800 0.157 0.000 2.176 56 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 56 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 56 G C -0.352 174.298 174.900 -0.416 0.000 0.979 56 G CA 0.166 45.204 45.100 -0.103 0.000 0.641 56 G HN 0.554 nan 8.290 nan 0.000 0.530 57 F N -0.238 119.756 119.950 0.073 0.000 2.593 57 F HA 0.635 5.162 4.527 0.000 0.000 0.320 57 F C 1.406 177.196 175.800 -0.016 0.000 1.060 57 F CA 0.330 58.345 58.000 0.025 0.000 0.940 57 F CB 1.430 40.479 39.000 0.082 0.000 1.268 57 F HN 0.756 nan 8.300 nan 0.000 0.475 58 G N 1.967 110.818 108.800 0.086 0.000 2.660 58 G HA2 -0.375 3.585 3.960 0.000 0.000 0.321 58 G HA3 -0.375 3.585 3.960 0.000 0.000 0.321 58 G C 0.893 175.756 174.900 -0.062 0.000 1.246 58 G CA 0.781 45.861 45.100 -0.034 0.000 1.000 58 G HN 0.700 nan 8.290 nan 0.000 0.550 59 R N 0.799 121.234 120.500 -0.108 0.000 2.334 59 R HA 0.414 4.754 4.340 0.000 0.000 0.216 59 R C 1.046 177.349 176.300 0.004 0.000 0.905 59 R CA 0.482 56.490 56.100 -0.154 0.000 1.064 59 R CB 0.315 30.308 30.300 -0.513 0.000 1.046 59 R HN 0.306 nan 8.270 nan 0.000 0.508 60 S N 0.598 116.350 115.700 0.087 0.000 2.632 60 S HA 0.103 4.573 4.470 0.000 0.000 0.267 60 S C -0.081 174.554 174.600 0.059 0.000 1.276 60 S CA -0.704 57.564 58.200 0.113 0.000 0.998 60 S CB 0.858 64.165 63.200 0.178 0.000 0.953 60 S HN 0.063 nan 8.310 nan 0.000 0.547 61 D N 1.485 121.912 120.400 0.046 0.000 2.362 61 D HA 0.109 4.749 4.640 0.000 0.000 0.238 61 D C -0.023 176.301 176.300 0.040 0.000 1.212 61 D CA 0.437 54.457 54.000 0.032 0.000 0.902 61 D CB 0.298 41.113 40.800 0.026 0.000 1.180 61 D HN 0.402 nan 8.370 nan 0.000 0.445 62 Q N 1.182 121.001 119.800 0.032 0.000 2.788 62 Q HA 0.285 4.625 4.340 0.000 0.000 0.261 62 Q C -2.104 173.939 176.000 0.072 0.000 1.029 62 Q CA -1.516 54.304 55.803 0.029 0.000 0.848 62 Q CB 1.424 30.162 28.738 0.000 0.000 1.185 62 Q HN 0.243 nan 8.270 nan 0.000 0.482 63 P HA -0.088 nan 4.420 nan 0.000 0.275 63 P C 0.114 177.508 177.300 0.156 0.000 1.227 63 P CA -0.355 62.816 63.100 0.119 0.000 0.781 63 P CB 1.208 32.967 31.700 0.098 0.000 0.906 64 W N 3.438 124.744 121.300 0.009 0.000 2.418 64 W HA -0.079 4.581 4.660 0.000 0.000 0.292 64 W C 0.040 176.563 176.519 0.008 0.000 1.213 64 W CA 1.502 58.850 57.345 0.005 0.000 1.283 64 W CB 0.131 29.590 29.460 -0.001 0.000 1.119 64 W HN 0.397 nan 8.180 nan 0.000 0.542 65 T N -3.332 111.252 114.554 0.051 0.000 2.948 65 T HA 0.537 4.887 4.350 0.000 0.000 0.285 65 T C 0.893 175.565 174.700 -0.047 0.000 1.019 65 T CA 0.279 62.347 62.100 -0.053 0.000 1.013 65 T CB 1.463 70.364 68.868 0.054 0.000 1.117 65 T HN 0.434 nan 8.240 nan 0.000 0.533 66 G N 1.245 109.992 108.800 -0.089 0.000 2.136 66 G HA2 -0.228 3.732 3.960 0.000 0.000 0.242 66 G HA3 -0.228 3.732 3.960 0.000 0.000 0.242 66 G C 0.094 174.879 174.900 -0.191 0.000 0.989 66 G CA -0.201 44.836 45.100 -0.105 0.000 0.682 66 G HN 0.838 nan 8.290 nan 0.000 0.522 67 N N 1.898 120.484 118.700 -0.189 0.000 3.245 67 N HA 0.392 5.132 4.740 0.000 0.000 0.296 67 N C -0.193 175.027 175.510 -0.484 0.000 1.254 67 N CA 0.994 53.937 53.050 -0.178 0.000 1.190 67 N CB 0.396 38.898 38.487 0.024 0.000 1.460 67 N HN 0.866 nan 8.380 nan 0.000 0.538 68 D N -2.704 117.084 120.400 -1.021 0.000 2.583 68 D HA 0.144 4.784 4.640 0.000 0.000 0.248 68 D C 0.345 176.027 176.300 -1.030 0.000 1.209 68 D CA -0.731 52.803 54.000 -0.777 0.000 0.848 68 D CB 0.347 40.943 40.800 -0.341 0.000 1.431 68 D HN -0.162 nan 8.370 nan 0.000 0.436 69 Y N 0.234 120.349 120.300 -0.308 0.000 2.224 69 Y HA -0.097 4.453 4.550 0.000 0.000 0.289 69 Y C 1.577 177.515 175.900 0.063 0.000 1.146 69 Y CA 1.470 59.606 58.100 0.059 0.000 1.182 69 Y CB -0.219 38.421 38.460 0.300 0.000 0.983 69 Y HN 0.446 nan 8.280 nan 0.000 0.524 70 D N -0.991 119.475 120.400 0.110 0.000 2.104 70 D HA -0.151 4.489 4.640 0.000 0.000 0.194 70 D C 2.119 178.468 176.300 0.081 0.000 0.994 70 D CA 1.988 56.046 54.000 0.097 0.000 0.830 70 D CB -0.576 40.243 40.800 0.030 0.000 0.959 70 D HN 0.270 nan 8.370 nan 0.000 0.452 71 T N 0.742 115.265 114.554 -0.052 0.000 2.777 71 T HA -0.103 4.247 4.350 0.000 0.000 0.266 71 T C 1.730 176.500 174.700 0.117 0.000 1.040 71 T CA 0.591 62.680 62.100 -0.019 0.000 1.141 71 T CB -0.346 68.448 68.868 -0.123 0.000 0.868 71 T HN 0.022 nan 8.240 nan 0.000 0.444 72 F N 2.067 122.075 119.950 0.097 0.000 2.126 72 F HA 0.010 4.537 4.527 0.000 0.000 0.299 72 F C 2.731 178.605 175.800 0.123 0.000 1.096 72 F CA 0.252 58.309 58.000 0.094 0.000 1.255 72 F CB -1.507 37.526 39.000 0.056 0.000 0.997 72 F HN 0.164 nan 8.300 nan 0.000 0.479 73 A N -0.018 123.037 122.820 0.391 0.000 1.902 73 A HA -0.174 4.146 4.320 0.000 0.000 0.217 73 A C 1.947 179.705 177.584 0.289 0.000 1.181 73 A CA 1.992 54.247 52.037 0.363 0.000 0.623 73 A CB -0.813 18.433 19.000 0.410 0.000 0.818 73 A HN 0.281 nan 8.150 nan 0.000 0.443 74 D N 0.111 120.676 120.400 0.275 0.000 2.183 74 D HA -0.077 4.563 4.640 0.000 0.000 0.203 74 D C 1.253 177.605 176.300 0.086 0.000 0.969 74 D CA 1.046 55.182 54.000 0.226 0.000 0.842 74 D CB -0.365 40.580 40.800 0.241 0.000 0.957 74 D HN 0.356 nan 8.370 nan 0.000 0.484 75 D N 0.451 120.916 120.400 0.108 0.000 2.104 75 D HA -0.106 4.534 4.640 0.000 0.000 0.194 75 D C 2.232 178.473 176.300 -0.098 0.000 0.994 75 D CA 0.532 54.587 54.000 0.091 0.000 0.830 75 D CB -0.255 40.609 40.800 0.106 0.000 0.959 75 D HN 0.254 nan 8.370 nan 0.000 0.452 76 I N 0.937 121.370 120.570 -0.228 0.000 2.286 76 I HA -0.252 3.918 4.170 0.000 0.000 0.248 76 I C 2.406 178.199 176.117 -0.541 0.000 1.115 76 I CA 0.876 61.897 61.300 -0.464 0.000 1.392 76 I CB -0.148 37.612 38.000 -0.401 0.000 1.065 76 I HN -0.069 nan 8.210 nan 0.000 0.418 77 A N 0.245 122.825 122.820 -0.400 0.000 1.902 77 A HA -0.260 4.060 4.320 0.000 0.000 0.217 77 A C 2.250 179.636 177.584 -0.330 0.000 1.181 77 A CA 1.561 53.366 52.037 -0.387 0.000 0.623 77 A CB -0.581 18.024 19.000 -0.658 0.000 0.818 77 A HN 0.474 nan 8.150 nan 0.000 0.443 78 Q N -1.193 118.432 119.800 -0.292 0.000 2.119 78 Q HA -0.134 4.206 4.340 0.000 0.000 0.201 78 Q C 2.081 177.631 176.000 -0.750 0.000 0.972 78 Q CA 1.295 56.888 55.803 -0.350 0.000 0.847 78 Q CB -0.326 28.326 28.738 -0.143 0.000 0.903 78 Q HN 0.591 nan 8.270 nan 0.000 0.433 79 L N 0.873 121.504 121.223 -0.987 0.000 1.994 79 L HA -0.149 4.191 4.340 0.000 0.000 0.208 79 L C 2.011 178.495 176.870 -0.643 0.000 1.071 79 L CA 1.584 55.731 54.840 -1.156 0.000 0.745 79 L CB -0.482 41.060 42.059 -0.862 0.000 0.892 79 L HN 0.156 nan 8.230 nan 0.000 0.431 80 I N -0.412 119.855 120.570 -0.506 0.000 2.208 80 I HA -0.321 3.849 4.170 0.000 0.000 0.245 80 I C 2.366 178.334 176.117 -0.248 0.000 1.097 80 I CA 1.706 62.795 61.300 -0.352 0.000 1.363 80 I CB -0.263 37.516 38.000 -0.369 0.000 1.051 80 I HN 0.392 nan 8.210 nan 0.000 0.413 81 E N -0.714 119.345 120.200 -0.235 0.000 2.158 81 E HA -0.246 4.104 4.350 0.000 0.000 0.191 81 E C 1.988 178.505 176.600 -0.139 0.000 0.982 81 E CA 0.790 57.102 56.400 -0.146 0.000 0.823 81 E CB -0.124 29.514 29.700 -0.102 0.000 0.766 81 E HN 0.491 nan 8.360 nan 0.000 0.468 82 H N 0.698 119.579 119.070 -0.315 0.000 2.352 82 H HA -0.070 4.486 4.556 0.000 0.000 0.299 82 H C 1.559 176.776 175.328 -0.185 0.000 1.097 82 H CA 1.492 57.377 56.048 -0.271 0.000 1.311 82 H CB 0.022 29.507 29.762 -0.462 0.000 1.377 82 H HN 0.071 nan 8.280 nan 0.000 0.504 83 L N -0.291 120.774 121.223 -0.264 0.000 2.592 83 L HA 0.053 4.393 4.340 0.000 0.000 0.227 83 L C 0.448 177.226 176.870 -0.154 0.000 1.127 83 L CA 0.469 55.175 54.840 -0.223 0.000 0.884 83 L CB 0.048 42.010 42.059 -0.162 0.000 1.065 83 L HN 0.305 nan 8.230 nan 0.000 0.457 84 D N 1.478 121.791 120.400 -0.145 0.000 2.686 84 D HA -0.202 4.438 4.640 0.000 0.000 0.235 84 D C -0.033 176.222 176.300 -0.075 0.000 1.160 84 D CA 0.580 54.523 54.000 -0.095 0.000 0.645 84 D CB -0.861 39.892 40.800 -0.078 0.000 1.039 84 D HN 0.158 nan 8.370 nan 0.000 0.423 85 L N -0.036 121.134 121.223 -0.089 0.000 2.439 85 L HA 0.331 4.671 4.340 0.000 0.000 0.269 85 L C 1.120 177.966 176.870 -0.040 0.000 1.179 85 L CA 0.248 55.047 54.840 -0.067 0.000 0.828 85 L CB 0.772 42.774 42.059 -0.095 0.000 1.106 85 L HN -0.013 nan 8.230 nan 0.000 0.467 86 K N 0.993 121.379 120.400 -0.023 0.000 2.508 86 K HA 0.285 4.605 4.320 0.000 0.000 0.260 86 K C -0.702 175.899 176.600 0.001 0.000 0.949 86 K CA -0.840 55.443 56.287 -0.006 0.000 0.834 86 K CB 1.985 34.482 32.500 -0.005 0.000 1.365 86 K HN 0.502 nan 8.250 nan 0.000 0.437 87 E N -0.293 119.913 120.200 0.009 0.000 2.476 87 E HA -0.195 4.155 4.350 0.000 0.000 0.251 87 E C -0.540 176.067 176.600 0.011 0.000 1.130 87 E CA 0.408 56.815 56.400 0.013 0.000 0.736 87 E CB -1.043 28.665 29.700 0.013 0.000 1.298 87 E HN 0.262 nan 8.360 nan 0.000 0.400 88 V N 0.757 120.672 119.914 0.001 0.000 2.583 88 V HA 0.181 4.301 4.120 0.000 0.000 0.287 88 V C 0.373 176.454 176.094 -0.022 0.000 1.051 88 V CA 0.302 62.588 62.300 -0.023 0.000 1.010 88 V CB 1.700 33.486 31.823 -0.062 0.000 0.988 88 V HN 0.177 nan 8.190 nan 0.000 0.478 89 T N 8.894 123.419 114.554 -0.048 0.000 2.728 89 T HA 0.444 4.794 4.350 0.000 0.000 0.296 89 T C -0.132 174.475 174.700 -0.155 0.000 0.940 89 T CA -0.063 62.012 62.100 -0.043 0.000 1.013 89 T CB 0.227 69.088 68.868 -0.011 0.000 0.912 89 T HN 0.561 nan 8.240 nan 0.000 0.484 90 L N 3.860 125.019 121.223 -0.107 0.000 2.305 90 L HA 0.565 4.905 4.340 0.000 0.000 0.281 90 L C -0.279 176.455 176.870 -0.228 0.000 1.085 90 L CA -0.779 53.960 54.840 -0.168 0.000 0.813 90 L CB 0.986 43.010 42.059 -0.059 0.000 1.157 90 L HN 0.302 nan 8.230 nan 0.000 0.436 91 V N 2.240 121.929 119.914 -0.375 0.000 2.443 91 V HA 0.652 4.772 4.120 0.000 0.000 0.293 91 V C 0.284 176.267 176.094 -0.185 0.000 1.021 91 V CA -0.487 61.596 62.300 -0.362 0.000 0.848 91 V CB 1.643 33.047 31.823 -0.698 0.000 0.998 91 V HN 0.870 nan 8.190 nan 0.000 0.424 92 G N 3.264 112.073 108.800 0.016 0.000 2.513 92 G HA2 0.668 4.628 3.960 0.000 0.000 0.317 92 G HA3 0.668 4.628 3.960 0.000 0.000 0.317 92 G C -1.613 173.474 174.900 0.313 0.000 1.277 92 G CA -0.512 44.691 45.100 0.172 0.000 0.955 92 G HN 0.487 nan 8.290 nan 0.000 0.484 93 F N 3.190 123.314 119.950 0.291 0.000 2.458 93 F HA 0.648 5.175 4.527 0.000 0.000 0.336 93 F C 0.849 176.648 175.800 -0.001 0.000 1.114 93 F CA 0.388 58.439 58.000 0.086 0.000 0.987 93 F CB 1.904 40.864 39.000 -0.067 0.000 1.130 93 F HN 0.829 nan 8.300 nan 0.000 0.458 94 S N 4.369 119.517 115.700 -0.920 0.000 4.064 94 S HA -0.383 4.087 4.470 0.000 0.000 0.625 94 S C 1.466 175.884 174.600 -0.302 0.000 2.010 94 S CA 1.927 59.681 58.200 -0.744 0.000 4.186 94 S CB -1.459 61.166 63.200 -0.958 0.000 0.211 94 S HN 1.096 nan 8.310 nan 0.000 0.605 95 M N 1.131 120.627 119.600 -0.173 0.000 2.358 95 M HA 0.171 4.651 4.480 0.000 0.000 0.264 95 M C 1.770 178.155 176.300 0.141 0.000 1.064 95 M CA 2.341 57.686 55.300 0.076 0.000 1.093 95 M CB -0.922 31.821 32.600 0.238 0.000 1.401 95 M HN 0.507 nan 8.290 nan 0.000 0.440 96 G N 0.294 109.109 108.800 0.025 0.000 2.534 96 G HA2 0.058 4.018 3.960 0.000 0.000 0.217 96 G HA3 0.058 4.018 3.960 0.000 0.000 0.217 96 G C 1.419 176.359 174.900 0.067 0.000 1.128 96 G CA 0.504 45.642 45.100 0.063 0.000 0.784 96 G HN 0.634 nan 8.290 nan 0.000 0.542 97 G N 0.873 109.659 108.800 -0.023 0.000 2.432 97 G HA2 0.042 4.002 3.960 0.000 0.000 0.219 97 G HA3 0.042 4.002 3.960 0.000 0.000 0.219 97 G C 1.676 176.430 174.900 -0.243 0.000 1.135 97 G CA 1.236 46.273 45.100 -0.104 0.000 0.767 97 G HN 0.493 nan 8.290 nan 0.000 0.550 98 G N 1.398 109.991 108.800 -0.345 0.000 2.394 98 G HA2 -0.140 3.820 3.960 0.000 0.000 0.215 98 G HA3 -0.140 3.820 3.960 0.000 0.000 0.215 98 G C 1.465 176.290 174.900 -0.125 0.000 1.165 98 G CA 1.459 46.013 45.100 -0.911 0.000 0.784 98 G HN 0.536 nan 8.290 nan 0.000 0.535 99 D N 1.069 121.704 120.400 0.392 0.000 2.234 99 D HA -0.106 4.534 4.640 0.000 0.000 0.205 99 D C 2.588 179.071 176.300 0.306 0.000 0.962 99 D CA 1.289 55.587 54.000 0.495 0.000 0.855 99 D CB -0.868 40.243 40.800 0.518 0.000 0.951 99 D HN 0.417 nan 8.370 nan 0.000 0.500 100 V N -1.036 118.990 119.914 0.187 0.000 2.453 100 V HA 0.040 4.160 4.120 0.000 0.000 0.247 100 V C 2.559 178.756 176.094 0.172 0.000 1.048 100 V CA 1.331 63.730 62.300 0.166 0.000 1.049 100 V CB -1.188 30.681 31.823 0.077 0.000 0.672 100 V HN 0.239 nan 8.190 nan 0.000 0.457 101 A N 1.121 123.974 122.820 0.056 0.000 1.877 101 A HA -0.215 4.105 4.320 0.000 0.000 0.216 101 A C 2.390 180.053 177.584 0.131 0.000 1.186 101 A CA 2.339 54.397 52.037 0.034 0.000 0.620 101 A CB -0.692 18.240 19.000 -0.115 0.000 0.822 101 A HN 0.542 nan 8.150 nan 0.000 0.443 102 R N -1.374 119.254 120.500 0.213 0.000 2.148 102 R HA -0.125 4.215 4.340 0.000 0.000 0.227 102 R C 1.824 178.285 176.300 0.270 0.000 1.103 102 R CA 1.704 57.974 56.100 0.284 0.000 0.983 102 R CB -1.033 29.521 30.300 0.424 0.000 0.874 102 R HN 0.651 nan 8.270 nan 0.000 0.451 103 Y N 0.288 120.706 120.300 0.196 0.000 2.114 103 Y HA -0.143 4.407 4.550 0.000 0.000 0.284 103 Y C 1.734 177.752 175.900 0.198 0.000 1.143 103 Y CA 1.973 60.196 58.100 0.204 0.000 1.135 103 Y CB -0.352 38.158 38.460 0.084 0.000 0.980 103 Y HN 0.044 nan 8.280 nan 0.000 0.499 104 I N 0.511 121.024 120.570 -0.095 0.000 2.163 104 I HA -0.360 3.810 4.170 0.000 0.000 0.243 104 I C 2.752 178.790 176.117 -0.130 0.000 1.085 104 I CA 1.386 62.573 61.300 -0.187 0.000 1.347 104 I CB -0.911 37.086 38.000 -0.005 0.000 1.044 104 I HN 0.382 nan 8.210 nan 0.000 0.408 105 A N 0.790 123.593 122.820 -0.028 0.000 1.917 105 A HA -0.243 4.077 4.320 0.000 0.000 0.219 105 A C 2.384 179.924 177.584 -0.074 0.000 1.182 105 A CA 1.908 53.932 52.037 -0.022 0.000 0.633 105 A CB -0.579 18.443 19.000 0.037 0.000 0.819 105 A HN 0.376 nan 8.150 nan 0.000 0.448 106 R N -2.328 118.120 120.500 -0.086 0.000 2.173 106 R HA 0.092 4.432 4.340 0.000 0.000 0.208 106 R C 1.260 177.290 176.300 -0.450 0.000 1.035 106 R CA 1.023 56.989 56.100 -0.223 0.000 1.004 106 R CB -0.015 30.174 30.300 -0.185 0.000 0.917 106 R HN 0.678 nan 8.270 nan 0.000 0.462 107 H N -1.049 117.848 119.070 -0.288 0.000 2.986 107 H HA 0.253 4.809 4.556 0.000 0.000 0.267 107 H C 0.814 175.967 175.328 -0.291 0.000 1.072 107 H CA 0.540 56.400 56.048 -0.314 0.000 1.202 107 H CB 1.326 30.811 29.762 -0.461 0.000 1.535 107 H HN 0.304 nan 8.280 nan 0.000 0.522 108 G N 1.234 109.919 108.800 -0.191 0.000 2.782 108 G HA2 -0.280 3.680 3.960 0.000 0.000 0.228 108 G HA3 -0.280 3.680 3.960 0.000 0.000 0.228 108 G C 0.528 175.347 174.900 -0.135 0.000 1.372 108 G CA 0.097 45.121 45.100 -0.127 0.000 0.862 108 G HN 0.384 nan 8.290 nan 0.000 0.547 109 S N -1.110 114.559 115.700 -0.052 0.000 2.664 109 S HA 0.611 5.081 4.470 0.000 0.000 0.245 109 S C 1.963 176.577 174.600 0.023 0.000 1.019 109 S CA 0.904 59.103 58.200 -0.002 0.000 0.996 109 S CB 0.879 64.086 63.200 0.011 0.000 0.878 109 S HN 2.161 nan 8.310 nan 0.000 0.493 110 A N 2.996 125.826 122.820 0.016 0.000 1.940 110 A HA -0.059 4.261 4.320 0.000 0.000 0.219 110 A C 2.217 179.823 177.584 0.036 0.000 1.176 110 A CA 1.116 53.167 52.037 0.022 0.000 0.631 110 A CB -0.427 18.583 19.000 0.018 0.000 0.814 110 A HN 0.588 nan 8.150 nan 0.000 0.446 111 R N -1.015 119.523 120.500 0.063 0.000 2.317 111 R HA 0.214 4.554 4.340 0.000 0.000 0.208 111 R C -0.701 175.638 176.300 0.065 0.000 0.914 111 R CA -0.069 56.068 56.100 0.062 0.000 1.060 111 R CB 0.250 30.597 30.300 0.078 0.000 1.015 111 R HN 0.308 nan 8.270 nan 0.000 0.498 112 V N 0.440 120.401 119.914 0.077 0.000 2.435 112 V HA 0.311 4.431 4.120 0.000 0.000 0.290 112 V C 0.634 176.757 176.094 0.049 0.000 1.030 112 V CA -0.252 62.095 62.300 0.077 0.000 0.881 112 V CB 1.546 33.439 31.823 0.117 0.000 0.983 112 V HN 0.162 nan 8.190 nan 0.000 0.445 113 A N 3.423 126.266 122.820 0.038 0.000 2.063 113 A HA 0.733 5.053 4.320 0.000 0.000 0.211 113 A C 0.967 178.573 177.584 0.038 0.000 1.177 113 A CA 0.794 52.845 52.037 0.023 0.000 0.759 113 A CB 0.226 19.230 19.000 0.006 0.000 0.857 113 A HN 1.217 nan 8.150 nan 0.000 0.468 114 G N -1.605 107.247 108.800 0.087 0.000 2.523 114 G HA2 0.505 4.465 3.960 0.000 0.000 0.291 114 G HA3 0.505 4.465 3.960 0.000 0.000 0.291 114 G C -2.163 172.858 174.900 0.201 0.000 1.450 114 G CA -0.348 44.872 45.100 0.201 0.000 0.790 114 G HN 0.713 nan 8.290 nan 0.000 0.496 115 L N 0.352 121.703 121.223 0.213 0.000 2.436 115 L HA 0.827 5.167 4.340 0.000 0.000 0.268 115 L C -1.103 175.678 176.870 -0.149 0.000 0.974 115 L CA -0.753 54.105 54.840 0.031 0.000 0.826 115 L CB 2.265 44.341 42.059 0.029 0.000 1.291 115 L HN 0.504 nan 8.230 nan 0.000 0.406 116 V N 6.017 125.811 119.914 -0.200 0.000 2.487 116 V HA 0.521 4.641 4.120 0.000 0.000 0.298 116 V C -0.447 175.576 176.094 -0.117 0.000 1.028 116 V CA -0.499 61.638 62.300 -0.271 0.000 0.860 116 V CB 1.725 33.361 31.823 -0.311 0.000 0.991 116 V HN 0.598 nan 8.190 nan 0.000 0.427 117 L N 6.142 127.316 121.223 -0.082 0.000 2.316 117 L HA 0.577 4.917 4.340 0.000 0.000 0.280 117 L C -0.827 176.068 176.870 0.042 0.000 1.006 117 L CA -0.275 54.555 54.840 -0.016 0.000 0.836 117 L CB 1.399 43.442 42.059 -0.028 0.000 1.221 117 L HN 0.429 nan 8.230 nan 0.000 0.418 118 L N 3.312 124.601 121.223 0.109 0.000 2.287 118 L HA 0.473 4.813 4.340 0.000 0.000 0.287 118 L C 1.177 178.094 176.870 0.078 0.000 1.022 118 L CA -0.635 54.335 54.840 0.217 0.000 0.814 118 L CB 1.559 43.806 42.059 0.313 0.000 1.217 118 L HN 0.852 nan 8.230 nan 0.000 0.420 119 G N 2.636 111.404 108.800 -0.053 0.000 2.416 119 G HA2 -0.245 3.715 3.960 0.000 0.000 0.301 119 G HA3 -0.245 3.715 3.960 0.000 0.000 0.301 119 G C 0.440 175.141 174.900 -0.333 0.000 0.985 119 G CA 0.499 45.255 45.100 -0.573 0.000 0.934 119 G HN 0.868 nan 8.290 nan 0.000 0.513 120 A N -0.894 121.861 122.820 -0.108 0.000 2.322 120 A HA 0.694 5.014 4.320 0.000 0.000 0.269 120 A C 1.672 179.186 177.584 -0.116 0.000 1.094 120 A CA 0.265 52.225 52.037 -0.129 0.000 0.807 120 A CB 0.986 19.928 19.000 -0.096 0.000 1.047 120 A HN 1.551 nan 8.150 nan 0.000 0.487 121 V N -0.162 119.612 119.914 -0.234 0.000 3.380 121 V HA 0.023 4.143 4.120 0.000 0.000 0.268 121 V C 0.984 177.015 176.094 -0.105 0.000 1.168 121 V CA 1.107 63.240 62.300 -0.279 0.000 1.156 121 V CB -2.208 29.496 31.823 -0.197 0.000 0.785 121 V HN 0.888 nan 8.190 nan 0.000 0.487 122 T N -0.716 113.745 114.554 -0.154 0.000 2.926 122 T HA 0.320 4.670 4.350 0.000 0.000 0.307 122 T C -1.385 173.298 174.700 -0.027 0.000 1.059 122 T CA -0.792 61.246 62.100 -0.103 0.000 1.122 122 T CB 0.990 69.737 68.868 -0.200 0.000 0.972 122 T HN 0.339 nan 8.240 nan 0.000 0.545 123 P HA 0.370 nan 4.420 nan 0.000 0.245 123 P C 0.113 177.479 177.300 0.110 0.000 1.203 123 P CA 0.125 63.252 63.100 0.045 0.000 0.792 123 P CB 0.299 31.982 31.700 -0.029 0.000 0.997 124 I N -2.662 117.938 120.570 0.051 0.000 2.752 124 I HA 0.242 4.412 4.170 0.000 0.000 0.290 124 I C -0.687 175.565 176.117 0.226 0.000 1.507 124 I CA -0.957 60.363 61.300 0.034 0.000 1.038 124 I CB 1.760 39.566 38.000 -0.324 0.000 1.390 124 I HN -0.239 nan 8.210 nan 0.000 0.435 125 F N 5.034 125.056 119.950 0.120 0.000 2.482 125 F HA 0.474 5.001 4.527 0.000 0.000 0.278 125 F C 1.337 177.299 175.800 0.270 0.000 0.969 125 F CA 0.298 58.420 58.000 0.203 0.000 1.223 125 F CB 0.662 39.781 39.000 0.199 0.000 1.140 125 F HN 0.545 nan 8.300 nan 0.000 0.672 126 G N 0.797 109.729 108.800 0.220 0.000 2.562 126 G HA2 0.238 4.198 3.960 0.000 0.000 0.275 126 G HA3 0.238 4.198 3.960 0.000 0.000 0.275 126 G C -1.011 174.016 174.900 0.212 0.000 1.196 126 G CA -0.517 44.686 45.100 0.172 0.000 0.908 126 G HN 0.311 nan 8.290 nan 0.000 0.524 127 Q N -0.038 119.868 119.800 0.176 0.000 2.361 127 Q HA 0.192 4.532 4.340 0.000 0.000 0.276 127 Q C -0.132 175.941 176.000 0.122 0.000 1.022 127 Q CA 0.424 56.321 55.803 0.156 0.000 0.898 127 Q CB 0.684 29.472 28.738 0.084 0.000 1.246 127 Q HN 0.232 nan 8.270 nan 0.000 0.410 128 K N 2.382 122.874 120.400 0.153 0.000 2.395 128 K HA 0.310 4.630 4.320 0.000 0.000 0.245 128 K C -2.021 174.629 176.600 0.084 0.000 1.017 128 K CA -2.093 54.248 56.287 0.089 0.000 0.852 128 K CB 0.811 33.353 32.500 0.069 0.000 1.311 128 K HN 0.172 nan 8.250 nan 0.000 0.452 129 P HA -0.187 nan 4.420 nan 0.000 0.215 129 P C 0.385 177.716 177.300 0.051 0.000 1.157 129 P CA 1.574 64.695 63.100 0.035 0.000 0.874 129 P CB 0.146 31.856 31.700 0.018 0.000 0.790 130 D N -3.029 117.415 120.400 0.073 0.000 2.336 130 D HA -0.068 4.572 4.640 0.000 0.000 0.228 130 D C -0.262 176.156 176.300 0.197 0.000 1.120 130 D CA -0.150 53.906 54.000 0.094 0.000 0.839 130 D CB -0.747 40.096 40.800 0.072 0.000 0.932 130 D HN 0.205 nan 8.370 nan 0.000 0.509 131 Y N 0.528 120.827 120.300 -0.001 0.000 2.634 131 Y HA 0.242 4.792 4.550 0.000 0.000 0.300 131 Y C -2.073 173.834 175.900 0.012 0.000 0.977 131 Y CA -1.940 56.164 58.100 0.007 0.000 1.134 131 Y CB 1.401 39.870 38.460 0.014 0.000 1.161 131 Y HN -0.159 nan 8.280 nan 0.000 0.623 132 P HA -0.189 nan 4.420 nan 0.000 0.230 132 P C 0.977 178.196 177.300 -0.135 0.000 1.158 132 P CA 1.159 64.220 63.100 -0.064 0.000 0.769 132 P CB 0.307 31.975 31.700 -0.053 0.000 0.807 133 Q N -0.004 119.610 119.800 -0.310 0.000 2.435 133 Q HA 0.050 4.390 4.340 0.000 0.000 0.207 133 Q C 1.081 176.944 176.000 -0.230 0.000 0.956 133 Q CA 0.624 56.236 55.803 -0.318 0.000 0.917 133 Q CB -1.004 27.467 28.738 -0.446 0.000 0.997 133 Q HN 0.041 nan 8.270 nan 0.000 0.497 134 G N 1.255 109.966 108.800 -0.149 0.000 2.684 134 G HA2 0.314 4.274 3.960 0.000 0.000 0.255 134 G HA3 0.314 4.274 3.960 0.000 0.000 0.255 134 G C -0.497 174.480 174.900 0.128 0.000 1.219 134 G CA -0.546 44.654 45.100 0.167 0.000 0.901 134 G HN 0.114 nan 8.290 nan 0.000 0.548 135 V N 2.512 122.543 119.914 0.195 0.000 2.470 135 V HA 0.138 4.258 4.120 0.000 0.000 0.276 135 V C -1.680 174.452 176.094 0.063 0.000 1.040 135 V CA -0.952 61.393 62.300 0.075 0.000 1.008 135 V CB 1.122 32.931 31.823 -0.023 0.000 0.990 135 V HN 0.493 nan 8.190 nan 0.000 0.477 136 P HA 0.071 nan 4.420 nan 0.000 0.265 136 P C 0.944 178.237 177.300 -0.013 0.000 1.187 136 P CA 0.165 63.249 63.100 -0.027 0.000 0.766 136 P CB 0.510 32.165 31.700 -0.074 0.000 0.820 137 L N 1.940 123.200 121.223 0.060 0.000 2.275 137 L HA -0.146 4.194 4.340 0.000 0.000 0.215 137 L C 1.837 178.723 176.870 0.027 0.000 1.119 137 L CA 1.328 56.251 54.840 0.138 0.000 0.790 137 L CB -0.754 41.345 42.059 0.067 0.000 0.919 137 L HN 0.449 nan 8.230 nan 0.000 0.443 138 D N -0.214 120.148 120.400 -0.063 0.000 2.264 138 D HA -0.136 4.505 4.640 0.000 0.000 0.208 138 D C 1.985 178.147 176.300 -0.230 0.000 0.966 138 D CA 0.811 54.746 54.000 -0.108 0.000 0.864 138 D CB -0.520 40.226 40.800 -0.089 0.000 0.933 138 D HN 0.150 nan 8.370 nan 0.000 0.499 139 V N -0.094 119.595 119.914 -0.374 0.000 2.343 139 V HA -0.215 3.905 4.120 0.000 0.000 0.247 139 V C 2.225 177.699 176.094 -1.033 0.000 1.051 139 V CA 1.494 63.360 62.300 -0.723 0.000 1.036 139 V CB -0.720 30.588 31.823 -0.858 0.000 0.654 139 V HN 0.062 nan 8.190 nan 0.000 0.451 140 F N 0.621 120.286 119.950 -0.474 0.000 2.293 140 F HA 0.075 4.602 4.527 0.000 0.000 0.297 140 F C 2.414 178.087 175.800 -0.213 0.000 1.089 140 F CA 0.962 58.768 58.000 -0.324 0.000 1.377 140 F CB -1.070 37.812 39.000 -0.197 0.000 1.051 140 F HN 0.068 nan 8.300 nan 0.000 0.511 141 A N 0.565 123.367 122.820 -0.031 0.000 1.902 141 A HA -0.188 4.132 4.320 0.000 0.000 0.217 141 A C 2.334 179.891 177.584 -0.044 0.000 1.181 141 A CA 1.556 53.573 52.037 -0.033 0.000 0.623 141 A CB -0.620 18.357 19.000 -0.038 0.000 0.818 141 A HN 0.309 nan 8.150 nan 0.000 0.443 142 R N -1.604 118.825 120.500 -0.117 0.000 2.075 142 R HA -0.068 4.272 4.340 0.000 0.000 0.232 142 R C 1.855 178.221 176.300 0.109 0.000 1.126 142 R CA 1.377 57.449 56.100 -0.047 0.000 0.963 142 R CB -0.476 29.763 30.300 -0.102 0.000 0.858 142 R HN 0.509 nan 8.270 nan 0.000 0.435 143 F N 1.653 121.631 119.950 0.046 0.000 2.126 143 F HA -0.174 4.353 4.527 0.000 0.000 0.299 143 F C 2.168 177.854 175.800 -0.191 0.000 1.096 143 F CA 1.107 59.116 58.000 0.014 0.000 1.255 143 F CB -0.659 38.378 39.000 0.061 0.000 0.997 143 F HN -0.068 nan 8.300 nan 0.000 0.479 144 K N -0.564 119.882 120.400 0.076 0.000 2.057 144 K HA -0.121 4.199 4.320 0.000 0.000 0.207 144 K C 2.000 178.586 176.600 -0.023 0.000 1.049 144 K CA 1.794 58.068 56.287 -0.022 0.000 0.931 144 K CB -0.569 31.919 32.500 -0.020 0.000 0.714 144 K HN 0.199 nan 8.250 nan 0.000 0.440 145 T N 1.511 116.073 114.554 0.014 0.000 2.720 145 T HA -0.122 4.228 4.350 0.000 0.000 0.268 145 T C 1.591 176.313 174.700 0.037 0.000 1.037 145 T CA 1.233 63.348 62.100 0.026 0.000 1.144 145 T CB -0.087 68.803 68.868 0.037 0.000 0.864 145 T HN 0.190 nan 8.240 nan 0.000 0.444 146 E N 1.066 121.305 120.200 0.066 0.000 2.106 146 E HA 0.026 4.376 4.350 0.000 0.000 0.192 146 E C 2.296 178.894 176.600 -0.004 0.000 0.984 146 E CA 0.638 57.106 56.400 0.113 0.000 0.806 146 E CB -0.481 29.427 29.700 0.346 0.000 0.750 146 E HN 0.464 nan 8.360 nan 0.000 0.458 147 L N 0.206 121.300 121.223 -0.214 0.000 2.131 147 L HA -0.117 4.223 4.340 0.000 0.000 0.210 147 L C 2.263 179.101 176.870 -0.053 0.000 1.092 147 L CA 0.661 55.373 54.840 -0.213 0.000 0.759 147 L CB -0.242 41.655 42.059 -0.270 0.000 0.903 147 L HN 0.069 nan 8.230 nan 0.000 0.435 148 L N -0.932 120.275 121.223 -0.025 0.000 2.599 148 L HA -0.060 4.280 4.340 0.000 0.000 0.230 148 L C 2.111 178.996 176.870 0.025 0.000 1.141 148 L CA 0.528 55.372 54.840 0.007 0.000 0.877 148 L CB -0.138 41.928 42.059 0.012 0.000 1.009 148 L HN 0.195 nan 8.230 nan 0.000 0.447 149 K N -0.778 119.643 120.400 0.035 0.000 2.240 149 K HA 0.073 4.393 4.320 0.000 0.000 0.202 149 K C 0.091 176.725 176.600 0.057 0.000 1.053 149 K CA 0.445 56.762 56.287 0.050 0.000 0.973 149 K CB 0.540 33.080 32.500 0.066 0.000 0.924 149 K HN -0.064 nan 8.250 nan 0.000 0.477 150 D N 0.128 120.573 120.400 0.075 0.000 2.634 150 D HA 0.035 4.675 4.640 0.000 0.000 0.236 150 D C 0.313 176.685 176.300 0.120 0.000 1.323 150 D CA -0.128 53.924 54.000 0.087 0.000 0.884 150 D CB 0.502 41.361 40.800 0.099 0.000 1.496 150 D HN 0.120 nan 8.370 nan 0.000 0.525 151 R N 1.652 122.199 120.500 0.078 0.000 2.148 151 R HA 0.045 4.385 4.340 0.000 0.000 0.227 151 R C 1.507 177.881 176.300 0.123 0.000 1.103 151 R CA 1.348 57.501 56.100 0.087 0.000 0.983 151 R CB -0.093 30.220 30.300 0.021 0.000 0.874 151 R HN 0.147 nan 8.270 nan 0.000 0.451 152 A N 1.260 124.130 122.820 0.083 0.000 1.855 152 A HA -0.208 4.112 4.320 0.000 0.000 0.215 152 A C 2.196 179.836 177.584 0.093 0.000 1.191 152 A CA 1.510 53.586 52.037 0.064 0.000 0.613 152 A CB -0.517 18.506 19.000 0.038 0.000 0.829 152 A HN 0.417 nan 8.150 nan 0.000 0.442 153 Q N -1.270 118.597 119.800 0.111 0.000 2.123 153 Q HA -0.072 4.268 4.340 0.000 0.000 0.199 153 Q C 1.672 177.758 176.000 0.144 0.000 0.966 153 Q CA 1.652 57.519 55.803 0.107 0.000 0.845 153 Q CB -0.577 28.219 28.738 0.096 0.000 0.907 153 Q HN 0.617 nan 8.270 nan 0.000 0.439 154 F N -0.049 119.938 119.950 0.062 0.000 2.091 154 F HA -0.207 4.320 4.527 0.000 0.000 0.299 154 F C 1.638 177.493 175.800 0.092 0.000 1.103 154 F CA 1.689 59.737 58.000 0.081 0.000 1.228 154 F CB -0.114 38.934 39.000 0.079 0.000 0.984 154 F HN 0.122 nan 8.300 nan 0.000 0.477 155 I N -0.914 119.826 120.570 0.283 0.000 2.353 155 I HA -0.257 3.913 4.170 0.000 0.000 0.248 155 I C 2.674 178.851 176.117 0.099 0.000 1.119 155 I CA 1.213 62.609 61.300 0.160 0.000 1.417 155 I CB -0.629 37.400 38.000 0.049 0.000 1.078 155 I HN 0.183 nan 8.210 nan 0.000 0.421 156 S N 0.644 116.386 115.700 0.070 0.000 2.359 156 S HA -0.239 4.231 4.470 0.000 0.000 0.224 156 S C 1.745 176.373 174.600 0.046 0.000 1.035 156 S CA 1.933 60.165 58.200 0.052 0.000 1.018 156 S CB -0.267 62.959 63.200 0.043 0.000 0.876 156 S HN 0.389 nan 8.310 nan 0.000 0.448 157 D N 0.009 120.418 120.400 0.015 0.000 2.219 157 D HA -0.048 4.592 4.640 0.000 0.000 0.205 157 D C 1.510 177.802 176.300 -0.014 0.000 0.970 157 D CA 0.617 54.608 54.000 -0.017 0.000 0.851 157 D CB -0.426 40.338 40.800 -0.061 0.000 0.943 157 D HN 0.530 nan 8.370 nan 0.000 0.488 158 F N 1.508 121.329 119.950 -0.215 0.000 2.269 158 F HA -0.170 4.357 4.527 0.000 0.000 0.301 158 F C 1.942 177.727 175.800 -0.025 0.000 1.082 158 F CA 0.638 58.530 58.000 -0.179 0.000 1.360 158 F CB 0.120 39.014 39.000 -0.176 0.000 1.041 158 F HN -0.144 nan 8.300 nan 0.000 0.512 159 N N 0.951 119.672 118.700 0.034 0.000 2.094 159 N HA -0.244 4.496 4.740 0.000 0.000 0.191 159 N C 2.028 177.606 175.510 0.114 0.000 1.023 159 N CA 1.502 54.606 53.050 0.090 0.000 0.857 159 N CB -0.693 37.898 38.487 0.172 0.000 1.013 159 N HN 0.438 nan 8.380 nan 0.000 0.426 160 A N 1.807 124.654 122.820 0.045 0.000 1.851 160 A HA -0.104 4.216 4.320 0.000 0.000 0.216 160 A C -0.273 177.315 177.584 0.008 0.000 1.195 160 A CA 1.797 53.863 52.037 0.047 0.000 0.622 160 A CB -1.588 17.425 19.000 0.022 0.000 0.831 160 A HN 0.292 nan 8.150 nan 0.000 0.444 161 P HA -0.098 nan 4.420 nan 0.000 0.220 161 P C 1.542 178.739 177.300 -0.172 0.000 1.152 161 P CA 0.856 63.886 63.100 -0.116 0.000 0.812 161 P CB -0.210 31.401 31.700 -0.149 0.000 0.792 162 F N 0.087 119.727 119.950 -0.516 0.000 2.095 162 F HA -0.201 4.326 4.527 0.000 0.000 0.298 162 F C 1.872 177.478 175.800 -0.324 0.000 1.104 162 F CA 1.713 59.383 58.000 -0.550 0.000 1.232 162 F CB -0.525 37.975 39.000 -0.833 0.000 0.987 162 F HN -0.223 nan 8.300 nan 0.000 0.475 163 Y N 0.018 120.373 120.300 0.091 0.000 2.482 163 Y HA 0.294 4.844 4.550 0.000 0.000 0.270 163 Y C 1.822 177.729 175.900 0.012 0.000 1.152 163 Y CA 0.217 58.344 58.100 0.045 0.000 1.292 163 Y CB -0.095 38.431 38.460 0.110 0.000 1.070 163 Y HN 0.190 nan 8.280 nan 0.000 0.528 164 G N 0.158 109.026 108.800 0.114 0.000 2.147 164 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 164 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 164 G C 0.909 175.858 174.900 0.081 0.000 1.005 164 G CA 0.502 45.649 45.100 0.078 0.000 0.713 164 G HN 0.227 nan 8.290 nan 0.000 0.515 165 I N 2.133 122.764 120.570 0.101 0.000 2.194 165 I HA -0.193 3.977 4.170 0.000 0.000 0.246 165 I C 2.501 178.644 176.117 0.044 0.000 1.093 165 I CA 2.175 63.517 61.300 0.070 0.000 1.355 165 I CB -1.220 36.826 38.000 0.077 0.000 1.046 165 I HN 0.599 nan 8.210 nan 0.000 0.413 166 N N 1.794 120.517 118.700 0.039 0.000 2.573 166 N HA -0.190 4.550 4.740 0.000 0.000 0.187 166 N C 0.712 176.237 175.510 0.026 0.000 1.107 166 N CA 0.799 53.865 53.050 0.027 0.000 0.918 166 N CB -0.395 38.105 38.487 0.022 0.000 0.966 166 N HN 0.428 nan 8.380 nan 0.000 0.448 167 K N -0.690 119.728 120.400 0.030 0.000 3.123 167 K HA 0.309 4.629 4.320 0.000 0.000 0.209 167 K C 0.185 176.803 176.600 0.028 0.000 1.132 167 K CA 0.116 56.420 56.287 0.028 0.000 0.992 167 K CB 0.688 33.206 32.500 0.030 0.000 0.773 167 K HN 0.219 nan 8.250 nan 0.000 0.458 168 G N 0.528 109.342 108.800 0.024 0.000 2.317 168 G HA2 -0.258 3.702 3.960 0.000 0.000 0.227 168 G HA3 -0.258 3.702 3.960 0.000 0.000 0.227 168 G C 0.163 175.073 174.900 0.016 0.000 1.042 168 G CA -0.374 44.736 45.100 0.017 0.000 0.623 168 G HN 0.309 nan 8.290 nan 0.000 0.509 169 Q N 0.478 120.297 119.800 0.032 0.000 2.395 169 Q HA 0.435 4.775 4.340 0.000 0.000 0.271 169 Q C 0.126 176.132 176.000 0.009 0.000 1.026 169 Q CA 0.320 56.142 55.803 0.030 0.000 0.900 169 Q CB 1.777 30.559 28.738 0.073 0.000 1.266 169 Q HN 0.405 nan 8.270 nan 0.000 0.430 170 V N 2.780 122.682 119.914 -0.019 0.000 2.384 170 V HA 0.373 4.493 4.120 0.000 0.000 0.287 170 V C -0.104 175.943 176.094 -0.078 0.000 1.020 170 V CA -0.685 61.590 62.300 -0.042 0.000 0.850 170 V CB 1.582 33.376 31.823 -0.048 0.000 0.987 170 V HN 0.577 nan 8.190 nan 0.000 0.436 171 V N 2.328 122.182 119.914 -0.100 0.000 2.588 171 V HA 0.781 4.901 4.120 0.000 0.000 0.304 171 V C 0.214 176.214 176.094 -0.156 0.000 1.042 171 V CA -0.655 61.531 62.300 -0.191 0.000 0.877 171 V CB 1.637 33.246 31.823 -0.357 0.000 0.996 171 V HN 0.862 nan 8.190 nan 0.000 0.425 172 S N 2.444 118.050 115.700 -0.157 0.000 2.584 172 S HA 0.136 4.606 4.470 0.000 0.000 0.270 172 S C 0.930 175.472 174.600 -0.098 0.000 1.346 172 S CA 0.542 58.677 58.200 -0.108 0.000 1.018 172 S CB 1.196 64.338 63.200 -0.095 0.000 0.899 172 S HN 0.987 nan 8.310 nan 0.000 0.542 173 Q N 2.029 121.792 119.800 -0.062 0.000 2.170 173 Q HA 0.043 4.383 4.340 0.000 0.000 0.203 173 Q C 2.049 178.022 176.000 -0.045 0.000 0.976 173 Q CA 2.145 57.922 55.803 -0.044 0.000 0.858 173 Q CB -1.230 27.491 28.738 -0.028 0.000 0.907 173 Q HN 0.972 nan 8.270 nan 0.000 0.433 174 G N -0.555 108.216 108.800 -0.048 0.000 2.446 174 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 174 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 174 G C 1.450 176.321 174.900 -0.048 0.000 1.168 174 G CA 1.032 46.108 45.100 -0.039 0.000 0.771 174 G HN 0.315 nan 8.290 nan 0.000 0.551 175 V N 0.533 120.396 119.914 -0.086 0.000 2.407 175 V HA -0.235 3.885 4.120 0.000 0.000 0.248 175 V C 2.912 178.956 176.094 -0.084 0.000 1.055 175 V CA 2.267 64.497 62.300 -0.116 0.000 1.049 175 V CB -0.500 31.173 31.823 -0.250 0.000 0.662 175 V HN 0.451 nan 8.190 nan 0.000 0.455 176 Q N -0.784 118.970 119.800 -0.076 0.000 2.119 176 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 176 Q C 2.335 178.340 176.000 0.009 0.000 0.972 176 Q CA 1.903 57.709 55.803 0.005 0.000 0.847 176 Q CB -0.316 28.428 28.738 0.009 0.000 0.903 176 Q HN 0.593 nan 8.270 nan 0.000 0.433 177 T N 0.815 115.362 114.554 -0.011 0.000 2.777 177 T HA -0.210 4.140 4.350 0.000 0.000 0.266 177 T C 1.751 176.441 174.700 -0.017 0.000 1.040 177 T CA 1.339 63.431 62.100 -0.012 0.000 1.141 177 T CB -0.138 68.721 68.868 -0.015 0.000 0.868 177 T HN 0.316 nan 8.240 nan 0.000 0.444 178 Q N 0.235 120.024 119.800 -0.019 0.000 2.084 178 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 178 Q C 2.246 178.227 176.000 -0.033 0.000 0.978 178 Q CA 1.538 57.326 55.803 -0.025 0.000 0.844 178 Q CB -0.196 28.531 28.738 -0.018 0.000 0.898 178 Q HN 0.435 nan 8.270 nan 0.000 0.426 179 T N 1.508 116.054 114.554 -0.013 0.000 2.652 179 T HA -0.178 4.172 4.350 0.000 0.000 0.267 179 T C 1.691 176.355 174.700 -0.059 0.000 1.039 179 T CA 1.322 63.406 62.100 -0.028 0.000 1.153 179 T CB -0.326 68.571 68.868 0.048 0.000 0.863 179 T HN 0.225 nan 8.240 nan 0.000 0.428 180 L N 1.145 122.348 121.223 -0.032 0.000 2.046 180 L HA -0.040 4.300 4.340 0.000 0.000 0.208 180 L C 2.608 179.449 176.870 -0.049 0.000 1.077 180 L CA 1.835 56.652 54.840 -0.037 0.000 0.747 180 L CB -0.883 41.169 42.059 -0.012 0.000 0.896 180 L HN 0.283 nan 8.230 nan 0.000 0.432 181 Q N -0.472 119.301 119.800 -0.044 0.000 2.061 181 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 181 Q C 2.252 178.212 176.000 -0.066 0.000 0.984 181 Q CA 2.539 58.313 55.803 -0.049 0.000 0.846 181 Q CB -0.266 28.446 28.738 -0.043 0.000 0.902 181 Q HN 0.646 nan 8.270 nan 0.000 0.421 182 I N 0.652 121.174 120.570 -0.079 0.000 2.179 182 I HA -0.274 3.896 4.170 0.000 0.000 0.242 182 I C 2.499 178.558 176.117 -0.096 0.000 1.088 182 I CA 0.989 62.230 61.300 -0.098 0.000 1.357 182 I CB -0.508 37.418 38.000 -0.123 0.000 1.051 182 I HN 0.325 nan 8.210 nan 0.000 0.409 183 A N 0.864 123.618 122.820 -0.111 0.000 1.940 183 A HA -0.178 4.142 4.320 0.000 0.000 0.219 183 A C 2.270 179.789 177.584 -0.109 0.000 1.176 183 A CA 1.490 53.449 52.037 -0.130 0.000 0.631 183 A CB -0.888 18.006 19.000 -0.176 0.000 0.814 183 A HN 0.429 nan 8.150 nan 0.000 0.446 184 L N -0.597 120.575 121.223 -0.085 0.000 2.275 184 L HA -0.091 4.249 4.340 0.000 0.000 0.215 184 L C 2.223 179.047 176.870 -0.077 0.000 1.119 184 L CA 0.394 55.191 54.840 -0.071 0.000 0.790 184 L CB -0.417 41.612 42.059 -0.050 0.000 0.919 184 L HN 0.388 nan 8.230 nan 0.000 0.443 185 L N -0.142 121.033 121.223 -0.081 0.000 2.201 185 L HA -0.054 4.286 4.340 0.000 0.000 0.212 185 L C 1.597 178.403 176.870 -0.106 0.000 1.105 185 L CA 0.014 54.804 54.840 -0.083 0.000 0.775 185 L CB -0.589 41.420 42.059 -0.083 0.000 0.913 185 L HN 0.194 nan 8.230 nan 0.000 0.440 186 A N -0.103 122.631 122.820 -0.143 0.000 2.406 186 A HA 0.208 4.528 4.320 0.000 0.000 0.243 186 A C 0.575 178.001 177.584 -0.265 0.000 1.082 186 A CA -0.053 51.812 52.037 -0.286 0.000 0.786 186 A CB 0.350 19.078 19.000 -0.454 0.000 1.029 186 A HN 0.147 nan 8.150 nan 0.000 0.495 187 S N 0.190 115.694 115.700 -0.328 0.000 2.549 187 S HA 0.112 4.582 4.470 0.000 0.000 0.286 187 S C 1.137 175.628 174.600 -0.182 0.000 1.314 187 S CA -0.130 57.949 58.200 -0.203 0.000 1.062 187 S CB 0.039 63.136 63.200 -0.172 0.000 0.865 187 S HN 1.059 nan 8.310 nan 0.000 0.498 188 L N 5.091 126.267 121.223 -0.078 0.000 2.046 188 L HA 0.026 4.366 4.340 0.000 0.000 0.208 188 L C 2.281 179.137 176.870 -0.023 0.000 1.077 188 L CA 2.213 57.032 54.840 -0.036 0.000 0.747 188 L CB -0.815 41.248 42.059 0.006 0.000 0.896 188 L HN 0.805 nan 8.230 nan 0.000 0.432 189 K N 0.323 120.719 120.400 -0.008 0.000 2.032 189 K HA -0.092 4.228 4.320 0.000 0.000 0.209 189 K C 1.995 178.539 176.600 -0.093 0.000 1.048 189 K CA 1.947 58.201 56.287 -0.054 0.000 0.927 189 K CB -0.822 31.665 32.500 -0.023 0.000 0.712 189 K HN 0.419 nan 8.250 nan 0.000 0.441 190 A N -0.282 122.476 122.820 -0.102 0.000 1.930 190 A HA -0.117 4.203 4.320 0.000 0.000 0.217 190 A C 2.277 179.916 177.584 0.091 0.000 1.175 190 A CA 2.187 54.188 52.037 -0.060 0.000 0.627 190 A CB -1.128 17.713 19.000 -0.266 0.000 0.815 190 A HN 0.476 nan 8.150 nan 0.000 0.443 191 T N -0.343 114.216 114.554 0.009 0.000 2.746 191 T HA -0.117 4.233 4.350 0.000 0.000 0.267 191 T C 1.866 176.834 174.700 0.446 0.000 1.039 191 T CA 1.737 64.037 62.100 0.332 0.000 1.142 191 T CB -0.341 68.587 68.868 0.100 0.000 0.866 191 T HN 0.181 nan 8.240 nan 0.000 0.444 192 V N 1.519 121.527 119.914 0.157 0.000 2.407 192 V HA -0.090 4.030 4.120 0.000 0.000 0.245 192 V C 2.335 178.410 176.094 -0.032 0.000 1.041 192 V CA 1.440 63.768 62.300 0.046 0.000 1.040 192 V CB -0.522 31.293 31.823 -0.014 0.000 0.671 192 V HN 0.335 nan 8.190 nan 0.000 0.455 193 D N -0.247 120.134 120.400 -0.033 0.000 2.123 193 D HA -0.168 4.472 4.640 0.000 0.000 0.196 193 D C 2.160 178.422 176.300 -0.064 0.000 0.992 193 D CA 1.560 55.510 54.000 -0.082 0.000 0.833 193 D CB -0.445 40.298 40.800 -0.096 0.000 0.954 193 D HN 0.420 nan 8.370 nan 0.000 0.455 194 C N 0.018 119.373 119.300 0.093 0.000 2.411 194 C HA -0.085 4.375 4.460 0.000 0.000 0.279 194 C C 2.858 177.457 174.990 -0.653 0.000 1.288 194 C CA 0.215 59.276 59.018 0.071 0.000 1.764 194 C CB -0.785 27.271 27.740 0.527 0.000 1.974 194 C HN 0.185 nan 8.230 nan 0.000 0.498 195 V N 0.454 119.890 119.914 -0.796 0.000 2.343 195 V HA -0.219 3.901 4.120 0.000 0.000 0.247 195 V C 2.473 177.955 176.094 -1.020 0.000 1.051 195 V CA 2.558 64.030 62.300 -1.380 0.000 1.036 195 V CB -1.212 30.275 31.823 -0.559 0.000 0.654 195 V HN 0.578 nan 8.190 nan 0.000 0.451 196 T N 0.545 114.786 114.554 -0.522 0.000 2.684 196 T HA -0.196 4.154 4.350 0.000 0.000 0.267 196 T C 2.086 176.599 174.700 -0.312 0.000 1.036 196 T CA 1.760 63.648 62.100 -0.352 0.000 1.148 196 T CB -0.481 68.257 68.868 -0.217 0.000 0.863 196 T HN 0.578 nan 8.240 nan 0.000 0.436 197 A N 2.100 124.779 122.820 -0.235 0.000 1.858 197 A HA -0.039 4.281 4.320 0.000 0.000 0.216 197 A C 2.042 179.778 177.584 0.254 0.000 1.190 197 A CA 1.920 53.975 52.037 0.031 0.000 0.617 197 A CB -0.959 18.092 19.000 0.086 0.000 0.827 197 A HN 0.659 nan 8.150 nan 0.000 0.443 198 F N -0.594 119.534 119.950 0.298 0.000 2.456 198 F HA 0.358 4.885 4.527 0.000 0.000 0.298 198 F C 2.165 177.992 175.800 0.045 0.000 1.104 198 F CA 0.182 58.396 58.000 0.356 0.000 1.435 198 F CB -1.068 38.176 39.000 0.407 0.000 1.078 198 F HN 0.173 nan 8.300 nan 0.000 0.546 199 A N 0.589 123.210 122.820 -0.331 0.000 1.969 199 A HA -0.063 4.257 4.320 0.000 0.000 0.218 199 A C 2.047 179.412 177.584 -0.365 0.000 1.169 199 A CA 1.660 53.185 52.037 -0.854 0.000 0.635 199 A CB -0.520 17.684 19.000 -1.327 0.000 0.810 199 A HN 0.566 nan 8.150 nan 0.000 0.445 200 E N -1.353 118.724 120.200 -0.206 0.000 2.541 200 E HA 0.076 4.426 4.350 0.000 0.000 0.219 200 E C -0.426 176.085 176.600 -0.149 0.000 0.922 200 E CA -0.101 56.210 56.400 -0.149 0.000 1.095 200 E CB 0.532 30.145 29.700 -0.145 0.000 1.112 200 E HN 0.336 nan 8.360 nan 0.000 0.516 201 T N 1.940 116.395 114.554 -0.165 0.000 2.851 201 T HA 0.089 4.439 4.350 0.000 0.000 0.298 201 T C -0.369 173.957 174.700 -0.622 0.000 0.977 201 T CA -0.076 61.782 62.100 -0.403 0.000 1.126 201 T CB 0.950 69.526 68.868 -0.487 0.000 0.916 201 T HN -0.075 nan 8.240 nan 0.000 0.529 202 D N 1.938 121.990 120.400 -0.581 0.000 2.329 202 D HA 0.238 4.878 4.640 0.000 0.000 0.232 202 D C -0.365 175.607 176.300 -0.546 0.000 1.088 202 D CA -0.872 52.861 54.000 -0.446 0.000 0.835 202 D CB 0.400 41.046 40.800 -0.257 0.000 1.078 202 D HN 0.406 nan 8.370 nan 0.000 0.495 203 F N 2.287 122.152 119.950 -0.142 0.000 2.639 203 F HA 0.306 4.833 4.527 0.000 0.000 0.300 203 F C 2.127 177.863 175.800 -0.106 0.000 1.109 203 F CA -0.414 57.510 58.000 -0.126 0.000 1.335 203 F CB 0.206 39.120 39.000 -0.142 0.000 1.014 203 F HN 0.206 nan 8.300 nan 0.000 0.537 204 R N 0.733 121.226 120.500 -0.012 0.000 2.081 204 R HA -0.096 4.244 4.340 0.000 0.000 0.235 204 R C -0.505 175.785 176.300 -0.017 0.000 1.131 204 R CA 1.432 57.512 56.100 -0.033 0.000 0.960 204 R CB -1.534 28.711 30.300 -0.092 0.000 0.856 204 R HN 0.215 nan 8.270 nan 0.000 0.436 205 P HA -0.107 nan 4.420 nan 0.000 0.217 205 P C 0.120 177.424 177.300 0.006 0.000 1.150 205 P CA 1.306 64.395 63.100 -0.019 0.000 0.832 205 P CB 0.037 31.715 31.700 -0.036 0.000 0.787 206 D N -1.365 119.059 120.400 0.039 0.000 2.144 206 D HA -0.136 4.504 4.640 0.000 0.000 0.199 206 D C 1.892 178.216 176.300 0.040 0.000 0.984 206 D CA 1.091 55.130 54.000 0.064 0.000 0.834 206 D CB -0.650 40.241 40.800 0.151 0.000 0.955 206 D HN 0.039 nan 8.370 nan 0.000 0.465 207 M N 0.530 120.152 119.600 0.035 0.000 2.149 207 M HA -0.072 4.408 4.480 0.000 0.000 0.261 207 M C 2.213 178.519 176.300 0.011 0.000 1.064 207 M CA 1.093 56.403 55.300 0.017 0.000 1.102 207 M CB -1.113 31.492 32.600 0.008 0.000 1.369 207 M HN 0.068 nan 8.290 nan 0.000 0.408 208 A N -0.257 122.567 122.820 0.006 0.000 2.119 208 A HA -0.078 4.242 4.320 0.000 0.000 0.217 208 A C 2.048 179.633 177.584 0.001 0.000 1.153 208 A CA 0.974 53.013 52.037 0.002 0.000 0.692 208 A CB -0.264 18.734 19.000 -0.003 0.000 0.799 208 A HN 0.325 nan 8.150 nan 0.000 0.458 209 K N -0.230 120.172 120.400 0.002 0.000 2.426 209 K HA 0.215 4.535 4.320 0.000 0.000 0.193 209 K C -0.056 176.545 176.600 0.002 0.000 1.028 209 K CA 0.169 56.454 56.287 -0.003 0.000 1.047 209 K CB 0.005 32.500 32.500 -0.009 0.000 0.821 209 K HN 0.501 nan 8.250 nan 0.000 0.513 210 I N 3.837 124.414 120.570 0.010 0.000 2.329 210 I HA -0.043 4.127 4.170 0.000 0.000 0.295 210 I C 0.140 176.270 176.117 0.021 0.000 1.109 210 I CA -0.095 61.216 61.300 0.018 0.000 1.297 210 I CB 0.326 38.339 38.000 0.022 0.000 1.433 210 I HN 0.026 nan 8.210 nan 0.000 0.509 211 D N 6.423 126.836 120.400 0.020 0.000 2.755 211 D HA 0.164 4.804 4.640 0.000 0.000 0.257 211 D C -0.120 176.198 176.300 0.030 0.000 1.291 211 D CA -0.202 53.811 54.000 0.021 0.000 0.836 211 D CB 0.127 40.934 40.800 0.011 0.000 1.059 211 D HN 0.225 nan 8.370 nan 0.000 0.486 212 V N -4.383 115.558 119.914 0.044 0.000 3.074 212 V HA 0.758 4.878 4.120 0.000 0.000 0.314 212 V C -2.920 173.226 176.094 0.087 0.000 1.117 212 V CA -2.644 59.690 62.300 0.058 0.000 1.014 212 V CB 1.535 33.398 31.823 0.066 0.000 1.057 212 V HN -0.264 nan 8.190 nan 0.000 0.438 213 P HA 0.362 nan 4.420 nan 0.000 0.264 213 P C -0.509 176.987 177.300 0.328 0.000 1.193 213 P CA 0.576 63.780 63.100 0.174 0.000 0.763 213 P CB 0.346 32.101 31.700 0.091 0.000 0.810 214 T N 3.389 118.102 114.554 0.266 0.000 2.916 214 T HA 0.507 4.857 4.350 0.000 0.000 0.298 214 T C -1.070 173.622 174.700 -0.013 0.000 1.031 214 T CA -0.414 61.753 62.100 0.112 0.000 0.993 214 T CB 1.011 69.906 68.868 0.045 0.000 1.045 214 T HN 0.139 nan 8.240 nan 0.000 0.454 215 L N 4.080 125.102 121.223 -0.336 0.000 2.333 215 L HA 0.779 5.119 4.340 0.000 0.000 0.280 215 L C -1.219 175.523 176.870 -0.213 0.000 1.004 215 L CA -0.604 54.039 54.840 -0.329 0.000 0.820 215 L CB 1.450 43.097 42.059 -0.685 0.000 1.247 215 L HN 0.467 nan 8.230 nan 0.000 0.416 216 V N 6.688 126.547 119.914 -0.091 0.000 2.398 216 V HA 0.529 4.649 4.120 0.000 0.000 0.286 216 V C 0.084 176.153 176.094 -0.043 0.000 1.026 216 V CA -0.362 61.919 62.300 -0.033 0.000 0.868 216 V CB 1.382 33.222 31.823 0.028 0.000 0.982 216 V HN 0.626 nan 8.190 nan 0.000 0.443 217 I N 4.245 124.778 120.570 -0.063 0.000 2.509 217 I HA 0.590 4.760 4.170 0.000 0.000 0.293 217 I C -0.793 175.189 176.117 -0.225 0.000 1.020 217 I CA -0.565 60.593 61.300 -0.236 0.000 1.088 217 I CB 2.020 39.795 38.000 -0.375 0.000 1.267 217 I HN 0.672 nan 8.210 nan 0.000 0.430 218 H N 2.293 121.052 119.070 -0.518 0.000 3.029 218 H HA 0.497 5.053 4.556 0.000 0.000 0.358 218 H C -0.260 174.658 175.328 -0.683 0.000 1.129 218 H CA -0.438 55.362 56.048 -0.414 0.000 1.230 218 H CB 2.093 31.848 29.762 -0.011 0.000 1.827 218 H HN 0.743 nan 8.280 nan 0.000 0.530 219 G N 1.186 109.691 108.800 -0.492 0.000 2.390 219 G HA2 0.128 4.088 3.960 0.000 0.000 0.270 219 G HA3 0.128 4.088 3.960 0.000 0.000 0.270 219 G C 0.226 175.030 174.900 -0.160 0.000 1.211 219 G CA -0.283 44.597 45.100 -0.367 0.000 0.842 219 G HN 0.806 nan 8.290 nan 0.000 0.519 220 D N 0.739 120.989 120.400 -0.249 0.000 2.325 220 D HA 0.072 4.712 4.640 0.000 0.000 0.225 220 D C 1.472 177.759 176.300 -0.022 0.000 1.096 220 D CA 0.175 54.070 54.000 -0.175 0.000 0.844 220 D CB 0.254 40.884 40.800 -0.284 0.000 0.925 220 D HN 0.409 nan 8.370 nan 0.000 0.513 221 G N -0.310 108.483 108.800 -0.011 0.000 3.453 221 G HA2 -0.029 3.931 3.960 0.000 0.000 0.263 221 G HA3 -0.029 3.931 3.960 0.000 0.000 0.263 221 G C 0.075 175.007 174.900 0.053 0.000 1.060 221 G CA -0.474 44.642 45.100 0.026 0.000 0.793 221 G HN 0.111 nan 8.290 nan 0.000 0.532 222 D N 0.924 121.379 120.400 0.092 0.000 2.389 222 D HA 0.033 4.673 4.640 0.000 0.000 0.263 222 D C 1.204 177.559 176.300 0.092 0.000 1.255 222 D CA 0.247 54.322 54.000 0.124 0.000 0.914 222 D CB 0.801 41.752 40.800 0.252 0.000 1.116 222 D HN 0.300 nan 8.370 nan 0.000 0.502 223 Q N 2.859 122.685 119.800 0.043 0.000 2.432 223 Q HA -0.005 4.335 4.340 0.000 0.000 0.205 223 Q C 1.206 177.232 176.000 0.043 0.000 0.945 223 Q CA 0.295 56.121 55.803 0.039 0.000 0.924 223 Q CB 0.774 29.520 28.738 0.014 0.000 1.016 223 Q HN 0.569 nan 8.270 nan 0.000 0.503 224 I N -0.828 119.721 120.570 -0.035 0.000 2.899 224 I HA 0.037 4.207 4.170 0.000 0.000 0.257 224 I C 0.733 176.866 176.117 0.027 0.000 1.115 224 I CA 0.651 61.922 61.300 -0.048 0.000 1.451 224 I CB 0.068 37.853 38.000 -0.359 0.000 1.251 224 I HN -0.214 nan 8.210 nan 0.000 0.456 225 V N 4.732 124.544 119.914 -0.169 0.000 2.304 225 V HA 0.292 4.412 4.120 0.000 0.000 0.278 225 V C -2.425 173.749 176.094 0.133 0.000 1.018 225 V CA -1.519 60.694 62.300 -0.144 0.000 0.814 225 V CB 1.244 32.837 31.823 -0.384 0.000 1.021 225 V HN 0.092 nan 8.190 nan 0.000 0.440 226 P HA 0.032 nan 4.420 nan 0.000 0.265 226 P C 0.844 178.148 177.300 0.007 0.000 1.222 226 P CA 0.080 63.258 63.100 0.130 0.000 0.767 226 P CB 0.514 32.297 31.700 0.138 0.000 0.801 227 F N 4.800 124.641 119.950 -0.182 0.000 2.120 227 F HA -0.263 4.264 4.527 0.000 0.000 0.300 227 F C 1.866 177.494 175.800 -0.288 0.000 1.095 227 F CA 1.635 59.333 58.000 -0.505 0.000 1.249 227 F CB -0.081 38.749 39.000 -0.283 0.000 0.995 227 F HN 0.216 nan 8.300 nan 0.000 0.480 228 E N -0.095 119.864 120.200 -0.403 0.000 2.118 228 E HA -0.204 4.146 4.350 0.000 0.000 0.195 228 E C 2.103 178.501 176.600 -0.337 0.000 0.992 228 E CA 1.958 58.086 56.400 -0.454 0.000 0.804 228 E CB -0.674 28.926 29.700 -0.166 0.000 0.741 228 E HN 0.611 nan 8.360 nan 0.000 0.458 229 T N -3.078 111.369 114.554 -0.178 0.000 3.085 229 T HA 0.127 4.477 4.350 0.000 0.000 0.264 229 T C 1.321 176.058 174.700 0.062 0.000 1.019 229 T CA 0.649 62.747 62.100 -0.003 0.000 0.910 229 T CB 0.288 69.196 68.868 0.068 0.000 1.059 229 T HN 0.149 nan 8.240 nan 0.000 0.542 230 T N -1.680 112.800 114.554 -0.123 0.000 3.216 230 T HA 0.430 4.780 4.350 0.000 0.000 0.167 230 T C 2.188 176.783 174.700 -0.174 0.000 0.905 230 T CA 0.673 62.713 62.100 -0.100 0.000 1.042 230 T CB -0.661 68.158 68.868 -0.081 0.000 1.787 230 T HN 0.095 nan 8.240 nan 0.000 0.355 231 G N 1.516 110.152 108.800 -0.272 0.000 2.469 231 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 231 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 231 G C 1.591 176.409 174.900 -0.136 0.000 1.150 231 G CA 1.431 46.488 45.100 -0.071 0.000 0.763 231 G HN 0.717 nan 8.290 nan 0.000 0.561 232 K N 0.009 120.075 120.400 -0.556 0.000 2.063 232 K HA -0.064 4.256 4.320 0.000 0.000 0.208 232 K C 2.510 178.969 176.600 -0.236 0.000 1.048 232 K CA 1.527 57.478 56.287 -0.560 0.000 0.928 232 K CB -0.196 31.625 32.500 -1.131 0.000 0.713 232 K HN 0.247 nan 8.250 nan 0.000 0.442 233 V N 1.017 120.812 119.914 -0.200 0.000 2.407 233 V HA -0.132 3.988 4.120 0.000 0.000 0.245 233 V C 2.446 178.512 176.094 -0.047 0.000 1.041 233 V CA 1.655 63.905 62.300 -0.082 0.000 1.040 233 V CB -0.546 31.266 31.823 -0.018 0.000 0.671 233 V HN 0.461 nan 8.190 nan 0.000 0.455 234 A N 0.454 123.245 122.820 -0.047 0.000 1.908 234 A HA -0.176 4.144 4.320 0.000 0.000 0.218 234 A C 2.396 179.974 177.584 -0.010 0.000 1.181 234 A CA 2.222 54.245 52.037 -0.023 0.000 0.627 234 A CB -0.774 18.215 19.000 -0.019 0.000 0.818 234 A HN 0.582 nan 8.150 nan 0.000 0.445 235 A N -0.916 121.902 122.820 -0.004 0.000 2.015 235 A HA -0.090 4.230 4.320 0.000 0.000 0.219 235 A C 1.933 179.524 177.584 0.010 0.000 1.163 235 A CA 1.635 53.680 52.037 0.014 0.000 0.646 235 A CB -0.272 18.751 19.000 0.038 0.000 0.806 235 A HN 0.448 nan 8.150 nan 0.000 0.448 236 E N -0.119 120.080 120.200 -0.002 0.000 2.122 236 E HA 0.036 4.386 4.350 0.000 0.000 0.190 236 E C 1.930 178.532 176.600 0.003 0.000 0.977 236 E CA 0.545 56.946 56.400 0.001 0.000 0.820 236 E CB -0.285 29.410 29.700 -0.008 0.000 0.770 236 E HN 0.651 nan 8.360 nan 0.000 0.462 237 L N 0.541 121.763 121.223 -0.002 0.000 2.313 237 L HA 0.087 4.427 4.340 0.000 0.000 0.214 237 L C 0.960 177.832 176.870 0.004 0.000 1.119 237 L CA 0.291 55.131 54.840 -0.001 0.000 0.809 237 L CB 0.056 42.111 42.059 -0.007 0.000 0.933 237 L HN -0.054 nan 8.230 nan 0.000 0.449 238 I N 0.920 121.494 120.570 0.007 0.000 2.304 238 I HA 0.067 4.237 4.170 0.000 0.000 0.291 238 I C 0.562 176.690 176.117 0.020 0.000 1.018 238 I CA -0.305 61.003 61.300 0.013 0.000 1.260 238 I CB 1.117 39.126 38.000 0.014 0.000 1.390 238 I HN -0.005 nan 8.210 nan 0.000 0.475 239 K N 5.544 125.956 120.400 0.020 0.000 2.436 239 K HA 0.153 4.473 4.320 0.000 0.000 0.282 239 K C 1.057 177.676 176.600 0.032 0.000 1.044 239 K CA 0.994 57.295 56.287 0.022 0.000 1.028 239 K CB 0.250 32.761 32.500 0.019 0.000 0.919 239 K HN 0.934 nan 8.250 nan 0.000 0.474 240 G N 2.180 111.001 108.800 0.034 0.000 2.176 240 G HA2 -0.312 3.648 3.960 0.000 0.000 0.253 240 G HA3 -0.312 3.648 3.960 0.000 0.000 0.253 240 G C 0.183 175.118 174.900 0.059 0.000 0.979 240 G CA 0.081 45.208 45.100 0.045 0.000 0.641 240 G HN 0.950 nan 8.290 nan 0.000 0.530 241 A N 0.160 123.010 122.820 0.051 0.000 2.498 241 A HA 0.521 4.841 4.320 0.000 0.000 0.239 241 A C 0.524 178.141 177.584 0.056 0.000 1.068 241 A CA 1.052 53.121 52.037 0.053 0.000 0.766 241 A CB 0.330 19.349 19.000 0.032 0.000 1.003 241 A HN 0.785 nan 8.150 nan 0.000 0.497 242 E N 1.156 121.394 120.200 0.063 0.000 2.214 242 E HA 0.540 4.890 4.350 0.000 0.000 0.274 242 E C -1.561 175.062 176.600 0.037 0.000 0.977 242 E CA -0.694 55.742 56.400 0.061 0.000 0.827 242 E CB 1.097 30.852 29.700 0.092 0.000 1.130 242 E HN 0.552 nan 8.360 nan 0.000 0.394 243 L N 3.588 124.838 121.223 0.045 0.000 2.356 243 L HA 0.478 4.818 4.340 0.000 0.000 0.277 243 L C -1.440 175.448 176.870 0.031 0.000 0.996 243 L CA -0.312 54.555 54.840 0.046 0.000 0.822 243 L CB 1.340 43.450 42.059 0.086 0.000 1.256 243 L HN 0.450 nan 8.230 nan 0.000 0.413 244 K N 4.506 124.901 120.400 -0.009 0.000 2.323 244 K HA 0.655 4.975 4.320 0.000 0.000 0.259 244 K C -1.466 175.058 176.600 -0.126 0.000 0.947 244 K CA -0.818 55.456 56.287 -0.021 0.000 0.819 244 K CB 2.393 34.907 32.500 0.024 0.000 1.109 244 K HN 0.405 nan 8.250 nan 0.000 0.429 245 V N 4.159 124.007 119.914 -0.110 0.000 2.357 245 V HA 0.214 4.334 4.120 0.000 0.000 0.284 245 V C -0.822 175.229 176.094 -0.072 0.000 1.018 245 V CA -0.925 61.217 62.300 -0.263 0.000 0.841 245 V CB 0.418 32.014 31.823 -0.379 0.000 0.991 245 V HN 0.572 nan 8.190 nan 0.000 0.437 246 Y N 3.575 123.631 120.300 -0.407 0.000 2.436 246 Y HA 0.264 4.814 4.550 0.000 0.000 0.343 246 Y C 0.790 176.506 175.900 -0.306 0.000 1.008 246 Y CA -1.104 56.772 58.100 -0.374 0.000 1.241 246 Y CB 0.530 38.608 38.460 -0.636 0.000 1.153 246 Y HN 0.550 nan 8.280 nan 0.000 0.521 247 K N 3.923 124.299 120.400 -0.040 0.000 2.436 247 K HA -0.059 4.261 4.320 0.000 0.000 0.282 247 K C -0.068 176.521 176.600 -0.019 0.000 1.044 247 K CA 0.394 56.652 56.287 -0.049 0.000 1.028 247 K CB 0.193 32.675 32.500 -0.029 0.000 0.919 247 K HN 0.733 nan 8.250 nan 0.000 0.474 248 D N 0.548 120.926 120.400 -0.038 0.000 3.059 248 D HA -0.212 4.428 4.640 0.000 0.000 0.213 248 D C -0.294 176.011 176.300 0.009 0.000 1.144 248 D CA 1.380 55.378 54.000 -0.003 0.000 0.975 248 D CB -1.238 39.575 40.800 0.022 0.000 1.125 248 D HN 0.680 nan 8.370 nan 0.000 0.412 249 A N 0.802 123.583 122.820 -0.066 0.000 2.445 249 A HA 0.464 4.784 4.320 0.000 0.000 0.242 249 A C -1.604 175.952 177.584 -0.046 0.000 1.075 249 A CA -0.456 51.498 52.037 -0.138 0.000 0.777 249 A CB 0.454 19.121 19.000 -0.555 0.000 1.013 249 A HN 0.050 nan 8.150 nan 0.000 0.493 250 P HA 0.146 nan 4.420 nan 0.000 0.302 250 P C 0.340 177.684 177.300 0.074 0.000 1.307 250 P CA -0.075 63.055 63.100 0.050 0.000 0.754 250 P CB 0.572 32.309 31.700 0.062 0.000 1.298 251 H N -0.259 118.717 119.070 -0.158 0.000 2.326 251 H HA 0.013 4.569 4.556 0.000 0.000 0.301 251 H C 1.528 176.656 175.328 -0.332 0.000 1.081 251 H CA 2.202 58.102 56.048 -0.248 0.000 1.334 251 H CB -1.009 28.481 29.762 -0.453 0.000 1.385 251 H HN 0.502 nan 8.280 nan 0.000 0.504 252 G N 0.055 108.386 108.800 -0.782 0.000 3.353 252 G HA2 0.031 3.991 3.960 0.000 0.000 0.247 252 G HA3 0.031 3.991 3.960 0.000 0.000 0.247 252 G C 0.601 175.373 174.900 -0.213 0.000 1.025 252 G CA 0.077 44.736 45.100 -0.733 0.000 1.863 252 G HN 0.555 nan 8.290 nan 0.000 0.635 253 F N -0.766 119.044 119.950 -0.233 0.000 2.661 253 F HA 0.320 4.847 4.527 0.000 0.000 0.298 253 F C 2.038 177.809 175.800 -0.049 0.000 1.137 253 F CA 0.086 58.042 58.000 -0.075 0.000 1.454 253 F CB -0.065 38.839 39.000 -0.160 0.000 1.103 253 F HN 0.202 nan 8.300 nan 0.000 0.577 254 A N 0.736 123.162 122.820 -0.657 0.000 2.070 254 A HA -0.023 4.297 4.320 0.000 0.000 0.220 254 A C 2.186 179.652 177.584 -0.196 0.000 1.159 254 A CA 1.888 53.657 52.037 -0.446 0.000 0.656 254 A CB -1.096 17.457 19.000 -0.745 0.000 0.800 254 A HN 0.337 nan 8.150 nan 0.000 0.453 255 V N -0.334 119.507 119.914 -0.122 0.000 2.341 255 V HA -0.131 3.989 4.120 0.000 0.000 0.240 255 V C 2.913 178.985 176.094 -0.035 0.000 1.035 255 V CA 2.150 64.403 62.300 -0.078 0.000 1.033 255 V CB -1.013 30.795 31.823 -0.024 0.000 0.678 255 V HN 0.756 nan 8.190 nan 0.000 0.464 256 T N -1.830 112.783 114.554 0.098 0.000 2.915 256 T HA -0.161 4.189 4.350 0.000 0.000 0.269 256 T C 1.037 175.776 174.700 0.064 0.000 1.071 256 T CA 1.441 63.612 62.100 0.118 0.000 1.132 256 T CB -0.318 68.713 68.868 0.272 0.000 0.878 256 T HN 0.574 nan 8.240 nan 0.000 0.479 257 H N 0.006 119.118 119.070 0.070 0.000 2.587 257 H HA 0.768 5.324 4.556 0.000 0.000 0.245 257 H C 1.504 176.865 175.328 0.054 0.000 1.238 257 H CA -0.364 55.722 56.048 0.063 0.000 0.963 257 H CB 0.014 29.883 29.762 0.178 0.000 1.904 257 H HN 0.378 nan 8.280 nan 0.000 0.584 258 A N 0.331 123.173 122.820 0.037 0.000 1.865 258 A HA -0.268 4.052 4.320 0.000 0.000 0.217 258 A C 2.216 179.766 177.584 -0.057 0.000 1.191 258 A CA 1.970 53.989 52.037 -0.030 0.000 0.623 258 A CB -0.278 18.632 19.000 -0.149 0.000 0.826 258 A HN 0.565 nan 8.150 nan 0.000 0.444 259 Q N -0.911 118.835 119.800 -0.090 0.000 2.084 259 Q HA -0.279 4.061 4.340 0.000 0.000 0.202 259 Q C 2.322 178.262 176.000 -0.099 0.000 0.978 259 Q CA 1.938 57.670 55.803 -0.118 0.000 0.844 259 Q CB -0.187 28.499 28.738 -0.086 0.000 0.898 259 Q HN 0.818 nan 8.270 nan 0.000 0.426 260 Q N -0.098 119.667 119.800 -0.060 0.000 2.061 260 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 260 Q C 2.160 178.202 176.000 0.070 0.000 0.984 260 Q CA 1.495 57.261 55.803 -0.060 0.000 0.846 260 Q CB -0.149 28.458 28.738 -0.218 0.000 0.902 260 Q HN 0.429 nan 8.270 nan 0.000 0.421 261 L N 1.349 122.689 121.223 0.196 0.000 2.017 261 L HA -0.195 4.145 4.340 0.000 0.000 0.208 261 L C 1.666 178.592 176.870 0.094 0.000 1.073 261 L CA 1.902 56.910 54.840 0.280 0.000 0.745 261 L CB -0.850 41.398 42.059 0.315 0.000 0.894 261 L HN 0.231 nan 8.230 nan 0.000 0.432 262 N N 0.289 118.929 118.700 -0.101 0.000 2.061 262 N HA -0.223 4.517 4.740 0.000 0.000 0.193 262 N C 1.783 177.144 175.510 -0.248 0.000 1.030 262 N CA 1.960 54.767 53.050 -0.406 0.000 0.856 262 N CB -0.312 37.485 38.487 -1.150 0.000 1.023 262 N HN 0.561 nan 8.380 nan 0.000 0.424 263 E N 0.173 120.291 120.200 -0.137 0.000 2.106 263 E HA -0.123 4.227 4.350 0.000 0.000 0.192 263 E C 1.068 177.742 176.600 0.123 0.000 0.984 263 E CA 0.837 57.276 56.400 0.064 0.000 0.806 263 E CB -0.002 29.734 29.700 0.059 0.000 0.750 263 E HN 0.315 nan 8.360 nan 0.000 0.458 264 D N 0.622 121.096 120.400 0.124 0.000 2.144 264 D HA -0.106 4.534 4.640 0.000 0.000 0.200 264 D C 2.040 178.445 176.300 0.176 0.000 0.978 264 D CA 0.719 54.817 54.000 0.163 0.000 0.833 264 D CB -0.082 40.842 40.800 0.207 0.000 0.961 264 D HN 0.145 nan 8.370 nan 0.000 0.470 265 L N 0.116 121.435 121.223 0.161 0.000 2.046 265 L HA -0.167 4.173 4.340 0.000 0.000 0.208 265 L C 2.426 179.399 176.870 0.173 0.000 1.077 265 L CA 0.514 55.454 54.840 0.166 0.000 0.747 265 L CB -0.379 41.778 42.059 0.162 0.000 0.896 265 L HN 0.089 nan 8.230 nan 0.000 0.432 266 L N 0.292 121.629 121.223 0.190 0.000 2.017 266 L HA -0.172 4.168 4.340 0.000 0.000 0.208 266 L C 2.674 179.639 176.870 0.160 0.000 1.073 266 L CA 2.055 57.004 54.840 0.183 0.000 0.745 266 L CB -0.739 41.512 42.059 0.321 0.000 0.894 266 L HN 0.160 nan 8.230 nan 0.000 0.432 267 A N -1.063 121.863 122.820 0.177 0.000 1.908 267 A HA -0.289 4.031 4.320 0.000 0.000 0.218 267 A C 2.278 179.960 177.584 0.163 0.000 1.181 267 A CA 1.994 54.125 52.037 0.157 0.000 0.627 267 A CB -1.198 17.894 19.000 0.153 0.000 0.818 267 A HN 0.543 nan 8.150 nan 0.000 0.445 268 F N 0.527 120.504 119.950 0.044 0.000 2.102 268 F HA -0.122 4.405 4.527 0.000 0.000 0.298 268 F C 1.923 177.731 175.800 0.013 0.000 1.105 268 F CA 1.707 59.722 58.000 0.025 0.000 1.239 268 F CB -0.390 38.617 39.000 0.012 0.000 0.991 268 F HN 0.137 nan 8.300 nan 0.000 0.474 269 L N -0.032 121.185 121.223 -0.011 0.000 2.127 269 L HA -0.233 4.107 4.340 0.000 0.000 0.211 269 L C 2.079 178.931 176.870 -0.029 0.000 1.089 269 L CA 1.575 56.350 54.840 -0.110 0.000 0.757 269 L CB -0.588 41.332 42.059 -0.231 0.000 0.899 269 L HN 0.072 nan 8.230 nan 0.000 0.434 270 K N -0.182 120.236 120.400 0.031 0.000 2.404 270 K HA 0.024 4.344 4.320 0.000 0.000 0.194 270 K C 0.809 177.408 176.600 -0.002 0.000 1.023 270 K CA -0.286 56.037 56.287 0.059 0.000 1.094 270 K CB 0.136 32.698 32.500 0.105 0.000 0.841 270 K HN 0.330 nan 8.250 nan 0.000 0.523 271 R N 0.000 120.457 120.500 -0.071 0.000 2.786 271 R HA 0.000 4.340 4.340 0.000 0.000 0.208 271 R CA 0.000 56.056 56.100 -0.073 0.000 0.921 271 R CB 0.000 30.203 30.300 -0.162 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535