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 3od2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQRVTITLDD DLLETLDSLS QRRGYNNRSE AIRDILRSAL AQEATQQHGT DATA SEQUENCE QGFAVLSYVY EHEKRDLASR IVSTQHHHHD LSVATLHVHI NHDDCLEIAV DATA SEQUENCE LKGDMGDVQH FADDVIAQRG VRHGHLQCLP KE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 Q N 1.072 120.875 119.800 0.005 0.000 2.263 2 Q HA 0.505 4.846 4.340 0.001 0.000 0.262 2 Q C -1.663 174.340 176.000 0.005 0.000 0.984 2 Q CA -0.419 55.387 55.803 0.005 0.000 0.813 2 Q CB 3.251 31.991 28.738 0.005 0.000 1.299 2 Q HN 0.299 nan 8.270 nan 0.000 0.428 3 R N 1.057 121.560 120.500 0.005 0.000 2.297 3 R HA 0.527 4.867 4.340 0.001 0.000 0.308 3 R C -0.495 175.807 176.300 0.004 0.000 1.029 3 R CA -0.394 55.709 56.100 0.005 0.000 0.929 3 R CB 1.467 31.770 30.300 0.005 0.000 1.046 3 R HN 0.401 nan 8.270 nan 0.000 0.461 4 V N 0.605 120.522 119.914 0.004 0.000 2.735 4 V HA 0.591 4.712 4.120 0.001 0.000 0.310 4 V C -0.657 175.438 176.094 0.002 0.000 1.061 4 V CA -0.390 61.912 62.300 0.003 0.000 0.913 4 V CB 2.404 34.229 31.823 0.002 0.000 1.005 4 V HN 0.693 nan 8.190 nan 0.000 0.428 5 T N 7.044 121.599 114.554 0.002 0.000 2.771 5 T HA 0.739 5.089 4.350 0.001 0.000 0.281 5 T C -0.460 174.240 174.700 -0.000 0.000 0.982 5 T CA -0.029 62.071 62.100 0.001 0.000 0.978 5 T CB 0.978 69.847 68.868 0.001 0.000 0.930 5 T HN 0.641 nan 8.240 nan 0.000 0.447 6 I N 1.983 122.552 120.570 -0.001 0.000 2.460 6 I HA 0.381 4.551 4.170 0.001 0.000 0.298 6 I C 0.748 176.863 176.117 -0.003 0.000 0.989 6 I CA -0.520 60.778 61.300 -0.003 0.000 1.173 6 I CB 1.803 39.801 38.000 -0.005 0.000 1.338 6 I HN 0.468 nan 8.210 nan 0.000 0.456 7 T N 6.941 121.493 114.554 -0.003 0.000 2.762 7 T HA 0.627 4.978 4.350 0.001 0.000 0.303 7 T C -0.588 174.110 174.700 -0.004 0.000 0.977 7 T CA -0.336 61.762 62.100 -0.003 0.000 0.961 7 T CB -0.281 68.585 68.868 -0.002 0.000 0.944 7 T HN 0.361 nan 8.240 nan 0.000 0.481 8 L N 5.154 126.374 121.223 -0.004 0.000 2.334 8 L HA 0.568 4.909 4.340 0.001 0.000 0.273 8 L C 0.260 177.127 176.870 -0.005 0.000 1.013 8 L CA -1.270 53.567 54.840 -0.006 0.000 0.816 8 L CB 1.694 43.749 42.059 -0.007 0.000 1.278 8 L HN 0.663 nan 8.230 nan 0.000 0.431 9 D N 0.272 120.669 120.400 -0.005 0.000 2.264 9 D HA 0.050 4.690 4.640 0.001 0.000 0.249 9 D C 0.019 176.317 176.300 -0.004 0.000 1.070 9 D CA -0.562 53.435 54.000 -0.004 0.000 0.912 9 D CB 1.669 42.466 40.800 -0.004 0.000 1.193 9 D HN 0.417 nan 8.370 nan 0.000 0.427 10 D N 1.360 121.758 120.400 -0.003 0.000 2.200 10 D HA -0.213 4.428 4.640 0.001 0.000 0.192 10 D C 1.066 177.364 176.300 -0.003 0.000 1.008 10 D CA 1.598 55.596 54.000 -0.003 0.000 0.872 10 D CB 0.017 40.816 40.800 -0.002 0.000 0.923 10 D HN 0.486 nan 8.370 nan 0.000 0.447 11 D N -0.511 119.887 120.400 -0.004 0.000 2.085 11 D HA -0.084 4.557 4.640 0.001 0.000 0.199 11 D C 2.008 178.304 176.300 -0.007 0.000 0.981 11 D CA 0.227 54.224 54.000 -0.005 0.000 0.834 11 D CB -0.432 40.365 40.800 -0.004 0.000 0.992 11 D HN 0.072 nan 8.370 nan 0.000 0.457 12 L N 0.235 121.453 121.223 -0.008 0.000 2.129 12 L HA -0.124 4.217 4.340 0.001 0.000 0.212 12 L C 1.877 178.739 176.870 -0.013 0.000 1.087 12 L CA 1.266 56.099 54.840 -0.011 0.000 0.757 12 L CB -0.339 41.713 42.059 -0.012 0.000 0.896 12 L HN 0.048 nan 8.230 nan 0.000 0.434 13 L N -0.750 120.467 121.223 -0.010 0.000 2.131 13 L HA -0.114 4.226 4.340 0.001 0.000 0.206 13 L C 2.364 179.229 176.870 -0.008 0.000 1.087 13 L CA 1.536 56.370 54.840 -0.010 0.000 0.767 13 L CB -0.486 41.569 42.059 -0.007 0.000 0.917 13 L HN 0.337 nan 8.230 nan 0.000 0.441 14 E N -1.525 118.672 120.200 -0.006 0.000 2.204 14 E HA -0.174 4.176 4.350 0.001 0.000 0.195 14 E C 1.845 178.442 176.600 -0.005 0.000 0.990 14 E CA 1.472 57.870 56.400 -0.004 0.000 0.821 14 E CB -0.113 29.586 29.700 -0.002 0.000 0.750 14 E HN 0.491 nan 8.360 nan 0.000 0.477 15 T N 1.581 116.130 114.554 -0.009 0.000 2.698 15 T HA -0.121 4.230 4.350 0.001 0.000 0.260 15 T C 1.841 176.531 174.700 -0.018 0.000 1.044 15 T CA 0.857 62.950 62.100 -0.011 0.000 1.149 15 T CB -0.292 68.567 68.868 -0.013 0.000 0.864 15 T HN 0.086 nan 8.240 nan 0.000 0.419 16 L N 1.446 122.654 121.223 -0.025 0.000 2.189 16 L HA -0.137 4.203 4.340 0.001 0.000 0.214 16 L C 1.554 178.404 176.870 -0.034 0.000 1.097 16 L CA 1.865 56.681 54.840 -0.040 0.000 0.764 16 L CB -0.548 41.486 42.059 -0.043 0.000 0.900 16 L HN 0.085 nan 8.230 nan 0.000 0.436 17 D N -1.286 119.105 120.400 -0.015 0.000 2.213 17 D HA -0.055 4.585 4.640 0.001 0.000 0.205 17 D C 2.391 178.695 176.300 0.007 0.000 0.961 17 D CA 1.315 55.314 54.000 -0.002 0.000 0.853 17 D CB 0.099 40.901 40.800 0.003 0.000 0.967 17 D HN 0.585 nan 8.370 nan 0.000 0.496 18 S N 0.053 115.755 115.700 0.003 0.000 2.414 18 S HA 0.005 4.476 4.470 0.001 0.000 0.227 18 S C 2.171 176.778 174.600 0.011 0.000 1.022 18 S CA 0.339 58.544 58.200 0.009 0.000 0.958 18 S CB -0.463 62.741 63.200 0.006 0.000 0.797 18 S HN 0.179 nan 8.310 nan 0.000 0.493 19 L N 1.202 122.425 121.223 0.001 0.000 2.179 19 L HA 0.064 4.404 4.340 0.001 0.000 0.208 19 L C 2.706 179.579 176.870 0.005 0.000 1.096 19 L CA 0.946 55.786 54.840 -0.001 0.000 0.779 19 L CB -0.679 41.369 42.059 -0.019 0.000 0.922 19 L HN 0.327 nan 8.230 nan 0.000 0.443 20 S N -0.599 115.097 115.700 -0.007 0.000 2.406 20 S HA -0.199 4.271 4.470 0.001 0.000 0.228 20 S C 1.872 176.539 174.600 0.112 0.000 1.020 20 S CA 0.991 59.202 58.200 0.018 0.000 0.965 20 S CB -0.034 63.158 63.200 -0.013 0.000 0.798 20 S HN 0.400 nan 8.310 nan 0.000 0.488 21 Q N 1.316 121.156 119.800 0.068 0.000 2.020 21 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 21 Q C 2.541 178.581 176.000 0.066 0.000 0.982 21 Q CA 1.836 57.678 55.803 0.065 0.000 0.838 21 Q CB -0.312 28.450 28.738 0.040 0.000 0.899 21 Q HN 0.511 nan 8.270 nan 0.000 0.423 22 R N 0.952 121.483 120.500 0.052 0.000 2.139 22 R HA -0.093 4.247 4.340 0.001 0.000 0.243 22 R C 1.867 178.207 176.300 0.066 0.000 1.145 22 R CA 1.823 57.951 56.100 0.047 0.000 0.976 22 R CB -1.090 29.232 30.300 0.036 0.000 0.866 22 R HN 0.217 nan 8.270 nan 0.000 0.449 23 R N -0.776 119.787 120.500 0.105 0.000 2.356 23 R HA 0.136 4.476 4.340 0.001 0.000 0.234 23 R C 1.132 177.538 176.300 0.177 0.000 0.929 23 R CA 0.544 56.736 56.100 0.154 0.000 1.084 23 R CB 0.086 30.511 30.300 0.207 0.000 1.105 23 R HN 0.710 nan 8.270 nan 0.000 0.515 24 G N 0.590 109.461 108.800 0.117 0.000 2.179 24 G HA2 -0.319 3.641 3.960 0.001 0.000 0.260 24 G HA3 -0.319 3.641 3.960 0.001 0.000 0.260 24 G C -0.171 174.736 174.900 0.012 0.000 0.977 24 G CA 0.042 45.167 45.100 0.041 0.000 0.641 24 G HN 0.321 nan 8.290 nan 0.000 0.533 25 Y N 0.752 121.054 120.300 0.004 0.000 2.309 25 Y HA 0.446 4.996 4.550 0.000 0.000 0.327 25 Y C 1.445 177.347 175.900 0.003 0.000 1.172 25 Y CA 0.002 58.104 58.100 0.004 0.000 1.280 25 Y CB 0.917 39.379 38.460 0.004 0.000 1.234 25 Y HN 0.085 nan 8.280 nan 0.000 0.512 26 N N 0.825 119.599 118.700 0.123 0.000 2.210 26 N HA -0.012 4.729 4.740 0.001 0.000 0.203 26 N C -0.563 174.995 175.510 0.081 0.000 1.175 26 N CA 0.162 53.258 53.050 0.077 0.000 0.894 26 N CB 0.515 39.021 38.487 0.031 0.000 1.041 26 N HN 0.531 nan 8.380 nan 0.000 0.506 27 N N 0.789 119.560 118.700 0.118 0.000 2.258 27 N HA 0.252 4.993 4.740 0.001 0.000 0.299 27 N C 0.501 176.077 175.510 0.110 0.000 1.047 27 N CA -0.203 52.904 53.050 0.095 0.000 0.814 27 N CB 2.096 40.629 38.487 0.076 0.000 1.413 27 N HN -0.144 nan 8.380 nan 0.000 0.478 28 R N 0.875 121.411 120.500 0.059 0.000 2.092 28 R HA 0.001 4.342 4.340 0.001 0.000 0.231 28 R C 1.858 178.174 176.300 0.026 0.000 1.119 28 R CA 1.241 57.358 56.100 0.029 0.000 0.970 28 R CB -0.042 30.266 30.300 0.013 0.000 0.864 28 R HN 0.472 nan 8.270 nan 0.000 0.440 29 S N 0.674 116.397 115.700 0.038 0.000 2.368 29 S HA -0.178 4.292 4.470 0.001 0.000 0.225 29 S C 1.771 176.404 174.600 0.055 0.000 1.030 29 S CA 1.432 59.653 58.200 0.035 0.000 0.999 29 S CB -0.113 63.107 63.200 0.033 0.000 0.844 29 S HN 0.271 nan 8.310 nan 0.000 0.459 30 E N 1.543 121.804 120.200 0.102 0.000 2.028 30 E HA -0.010 4.340 4.350 0.001 0.000 0.191 30 E C 2.104 178.826 176.600 0.202 0.000 0.988 30 E CA 1.245 57.752 56.400 0.180 0.000 0.799 30 E CB -0.508 29.329 29.700 0.229 0.000 0.755 30 E HN 0.374 nan 8.360 nan 0.000 0.447 31 A N 0.661 123.539 122.820 0.097 0.000 1.892 31 A HA -0.206 4.115 4.320 0.001 0.000 0.218 31 A C 2.351 179.812 177.584 -0.205 0.000 1.188 31 A CA 1.861 53.678 52.037 -0.366 0.000 0.631 31 A CB -0.852 17.932 19.000 -0.360 0.000 0.822 31 A HN 0.365 nan 8.150 nan 0.000 0.447 32 I N -1.490 119.029 120.570 -0.085 0.000 2.315 32 I HA -0.193 3.977 4.170 0.001 0.000 0.248 32 I C 2.718 178.820 176.117 -0.025 0.000 1.117 32 I CA 1.432 62.699 61.300 -0.056 0.000 1.404 32 I CB -0.392 37.590 38.000 -0.031 0.000 1.071 32 I HN 0.360 nan 8.210 nan 0.000 0.419 33 R N 1.021 121.525 120.500 0.005 0.000 2.096 33 R HA -0.188 4.153 4.340 0.001 0.000 0.235 33 R C 1.753 178.067 176.300 0.024 0.000 1.127 33 R CA 1.809 57.921 56.100 0.020 0.000 0.968 33 R CB -0.060 30.263 30.300 0.038 0.000 0.861 33 R HN 0.306 nan 8.270 nan 0.000 0.440 34 D N 0.338 120.760 120.400 0.037 0.000 2.103 34 D HA -0.105 4.535 4.640 0.001 0.000 0.199 34 D C 1.932 178.236 176.300 0.007 0.000 0.978 34 D CA 1.083 55.111 54.000 0.047 0.000 0.829 34 D CB -0.159 40.713 40.800 0.120 0.000 0.981 34 D HN 0.275 nan 8.370 nan 0.000 0.464 35 I N 0.450 120.998 120.570 -0.035 0.000 2.151 35 I HA -0.274 3.897 4.170 0.001 0.000 0.243 35 I C 2.375 178.480 176.117 -0.021 0.000 1.080 35 I CA 0.651 61.926 61.300 -0.042 0.000 1.339 35 I CB -0.206 37.752 38.000 -0.069 0.000 1.039 35 I HN 0.018 nan 8.210 nan 0.000 0.409 36 L N 0.848 122.061 121.223 -0.016 0.000 1.994 36 L HA -0.199 4.142 4.340 0.001 0.000 0.208 36 L C 2.731 179.601 176.870 0.000 0.000 1.071 36 L CA 1.848 56.684 54.840 -0.008 0.000 0.745 36 L CB -0.535 41.522 42.059 -0.004 0.000 0.892 36 L HN 0.053 nan 8.230 nan 0.000 0.431 37 R N -1.305 119.199 120.500 0.007 0.000 2.091 37 R HA -0.176 4.165 4.340 0.001 0.000 0.238 37 R C 2.524 178.830 176.300 0.011 0.000 1.136 37 R CA 1.496 57.603 56.100 0.012 0.000 0.959 37 R CB -0.700 29.611 30.300 0.019 0.000 0.856 37 R HN 0.482 nan 8.270 nan 0.000 0.437 38 S N 0.364 116.071 115.700 0.012 0.000 2.383 38 S HA -0.180 4.291 4.470 0.001 0.000 0.229 38 S C 1.991 176.593 174.600 0.003 0.000 1.030 38 S CA 1.353 59.560 58.200 0.012 0.000 1.002 38 S CB -0.081 63.126 63.200 0.013 0.000 0.829 38 S HN 0.434 nan 8.310 nan 0.000 0.467 39 A N 1.609 124.427 122.820 -0.002 0.000 1.840 39 A HA 0.154 4.474 4.320 0.001 0.000 0.214 39 A C 2.246 179.827 177.584 -0.005 0.000 1.198 39 A CA 1.374 53.406 52.037 -0.008 0.000 0.608 39 A CB -0.980 18.013 19.000 -0.011 0.000 0.839 39 A HN 0.561 nan 8.150 nan 0.000 0.443 40 L N -0.517 120.705 121.223 -0.002 0.000 2.127 40 L HA -0.227 4.114 4.340 0.001 0.000 0.211 40 L C 3.010 179.881 176.870 0.002 0.000 1.089 40 L CA 1.052 55.893 54.840 0.000 0.000 0.757 40 L CB -0.617 41.443 42.059 0.003 0.000 0.899 40 L HN 0.463 nan 8.230 nan 0.000 0.434 41 A N -0.385 122.437 122.820 0.004 0.000 1.898 41 A HA -0.254 4.066 4.320 0.001 0.000 0.216 41 A C 2.299 179.885 177.584 0.003 0.000 1.181 41 A CA 1.694 53.735 52.037 0.006 0.000 0.620 41 A CB -0.464 18.542 19.000 0.010 0.000 0.819 41 A HN 0.485 nan 8.150 nan 0.000 0.442 42 Q N -0.852 118.948 119.800 -0.000 0.000 2.123 42 Q HA -0.167 4.174 4.340 0.001 0.000 0.199 42 Q C 1.988 177.981 176.000 -0.012 0.000 0.966 42 Q CA 1.191 56.991 55.803 -0.005 0.000 0.845 42 Q CB -0.144 28.587 28.738 -0.012 0.000 0.907 42 Q HN 0.580 nan 8.270 nan 0.000 0.439 43 E N 0.355 120.549 120.200 -0.011 0.000 2.114 43 E HA -0.249 4.101 4.350 0.001 0.000 0.199 43 E C 1.688 178.282 176.600 -0.010 0.000 1.008 43 E CA 1.334 57.727 56.400 -0.010 0.000 0.810 43 E CB -0.154 29.543 29.700 -0.004 0.000 0.739 43 E HN 0.494 nan 8.360 nan 0.000 0.456 44 A N 0.537 123.353 122.820 -0.005 0.000 1.835 44 A HA -0.183 4.137 4.320 0.001 0.000 0.215 44 A C 2.394 179.971 177.584 -0.011 0.000 1.199 44 A CA 3.008 55.043 52.037 -0.004 0.000 0.615 44 A CB -1.416 17.585 19.000 0.001 0.000 0.838 44 A HN 0.438 nan 8.150 nan 0.000 0.444 45 T N -1.385 113.164 114.554 -0.009 0.000 3.003 45 T HA -0.226 4.125 4.350 0.001 0.000 0.270 45 T C 1.351 176.033 174.700 -0.031 0.000 1.153 45 T CA 1.854 63.947 62.100 -0.011 0.000 1.089 45 T CB -0.562 68.304 68.868 -0.002 0.000 0.838 45 T HN 0.710 nan 8.240 nan 0.000 0.562 46 Q N -0.314 119.459 119.800 -0.045 0.000 2.378 46 Q HA 0.147 4.487 4.340 0.001 0.000 0.216 46 Q C 0.415 176.332 176.000 -0.138 0.000 0.892 46 Q CA -0.323 55.430 55.803 -0.084 0.000 0.931 46 Q CB 0.136 28.831 28.738 -0.073 0.000 1.086 46 Q HN 0.490 nan 8.270 nan 0.000 0.528 47 Q N 1.508 121.258 119.800 -0.083 0.000 2.380 47 Q HA -0.087 4.253 4.340 0.001 0.000 0.338 47 Q C -0.003 175.924 176.000 -0.122 0.000 1.193 47 Q CA 1.020 56.787 55.803 -0.060 0.000 1.023 47 Q CB 0.147 28.887 28.738 0.002 0.000 1.252 47 Q HN 0.336 nan 8.270 nan 0.000 0.422 48 H N -0.578 118.489 119.070 -0.004 0.000 2.551 48 H HA 0.272 4.829 4.556 0.001 0.000 0.358 48 H C 1.184 176.507 175.328 -0.008 0.000 1.151 48 H CA 0.584 56.627 56.048 -0.008 0.000 1.374 48 H CB 0.944 30.700 29.762 -0.010 0.000 1.473 48 H HN 0.855 nan 8.280 nan 0.000 0.574 49 G N 1.771 110.634 108.800 0.105 0.000 2.175 49 G HA2 -0.282 3.678 3.960 0.001 0.000 0.244 49 G HA3 -0.282 3.678 3.960 0.001 0.000 0.244 49 G C 0.314 175.229 174.900 0.025 0.000 0.982 49 G CA 0.279 45.411 45.100 0.054 0.000 0.641 49 G HN 0.869 nan 8.290 nan 0.000 0.527 50 T N -1.560 113.002 114.554 0.012 0.000 2.797 50 T HA 0.731 5.082 4.350 0.001 0.000 0.279 50 T C -0.187 174.501 174.700 -0.020 0.000 0.991 50 T CA -0.466 61.632 62.100 -0.003 0.000 0.979 50 T CB 2.821 71.685 68.868 -0.006 0.000 0.943 50 T HN 0.290 nan 8.240 nan 0.000 0.444 51 Q N 1.205 120.993 119.800 -0.021 0.000 2.189 51 Q HA 0.795 5.135 4.340 0.001 0.000 0.193 51 Q C 0.639 176.611 176.000 -0.048 0.000 1.034 51 Q CA 1.033 56.807 55.803 -0.047 0.000 1.062 51 Q CB 0.523 29.234 28.738 -0.045 0.000 1.118 51 Q HN 1.334 nan 8.270 nan 0.000 0.569 52 G N -1.422 107.317 108.800 -0.101 0.000 2.302 52 G HA2 0.158 4.118 3.960 0.001 0.000 0.264 52 G HA3 0.158 4.118 3.960 0.001 0.000 0.264 52 G C -1.740 173.028 174.900 -0.220 0.000 1.335 52 G CA -0.806 44.265 45.100 -0.048 0.000 0.982 52 G HN 0.377 nan 8.290 nan 0.000 0.473 53 F N 0.336 120.274 119.950 -0.021 0.000 2.620 53 F HA 0.892 5.419 4.527 0.001 0.000 0.320 53 F C 0.613 176.390 175.800 -0.037 0.000 1.069 53 F CA 0.231 58.214 58.000 -0.027 0.000 0.953 53 F CB 2.519 41.507 39.000 -0.021 0.000 1.322 53 F HN 1.141 nan 8.300 nan 0.000 0.479 54 A N 0.499 123.412 122.820 0.155 0.000 2.609 54 A HA 0.832 5.153 4.320 0.001 0.000 0.291 54 A C -2.161 175.445 177.584 0.036 0.000 1.096 54 A CA -0.715 51.354 52.037 0.055 0.000 0.684 54 A CB 1.591 20.576 19.000 -0.025 0.000 1.282 54 A HN 0.468 nan 8.150 nan 0.000 0.412 55 V N 1.184 121.109 119.914 0.019 0.000 2.444 55 V HA 0.581 4.702 4.120 0.001 0.000 0.294 55 V C -1.175 174.930 176.094 0.018 0.000 1.022 55 V CA -0.422 61.883 62.300 0.007 0.000 0.850 55 V CB 1.321 33.144 31.823 -0.000 0.000 0.992 55 V HN 0.826 nan 8.190 nan 0.000 0.426 56 L N 5.171 126.398 121.223 0.006 0.000 2.319 56 L HA 0.768 5.109 4.340 0.001 0.000 0.281 56 L C -0.086 176.836 176.870 0.086 0.000 1.005 56 L CA 0.501 55.385 54.840 0.073 0.000 0.828 56 L CB 1.709 43.790 42.059 0.036 0.000 1.227 56 L HN 0.650 nan 8.230 nan 0.000 0.415 57 S N 4.055 119.827 115.700 0.120 0.000 2.648 57 S HA 0.950 5.420 4.470 0.001 0.000 0.305 57 S C -1.534 173.167 174.600 0.169 0.000 1.094 57 S CA -0.333 57.856 58.200 -0.017 0.000 0.983 57 S CB 1.690 64.866 63.200 -0.039 0.000 1.101 57 S HN 0.634 nan 8.310 nan 0.000 0.514 58 Y N -2.602 117.751 120.300 0.088 0.000 2.786 58 Y HA 0.583 5.134 4.550 0.001 0.000 0.365 58 Y C -1.952 174.033 175.900 0.142 0.000 1.171 58 Y CA -1.369 56.810 58.100 0.132 0.000 1.214 58 Y CB -0.016 38.524 38.460 0.133 0.000 1.411 58 Y HN 0.370 nan 8.280 nan 0.000 0.485 59 V N 2.911 123.048 119.914 0.372 0.000 2.680 59 V HA 0.762 4.882 4.120 0.001 0.000 0.309 59 V C -1.188 175.130 176.094 0.373 0.000 1.052 59 V CA -0.795 61.658 62.300 0.254 0.000 0.908 59 V CB 1.690 33.627 31.823 0.191 0.000 1.001 59 V HN 0.984 nan 8.190 nan 0.000 0.431 60 Y N 0.255 120.651 120.300 0.160 0.000 2.552 60 Y HA 0.792 5.343 4.550 0.002 0.000 0.337 60 Y C -0.415 175.553 175.900 0.112 0.000 1.094 60 Y CA -0.993 57.191 58.100 0.139 0.000 1.028 60 Y CB 1.160 39.722 38.460 0.170 0.000 1.321 60 Y HN 0.604 nan 8.280 nan 0.000 0.456 61 E N 1.059 121.323 120.200 0.108 0.000 2.044 61 E HA 0.264 4.615 4.350 0.001 0.000 0.282 61 E C 0.191 176.784 176.600 -0.011 0.000 1.031 61 E CA -0.185 56.182 56.400 -0.054 0.000 0.824 61 E CB -0.663 29.001 29.700 -0.060 0.000 1.076 61 E HN 0.985 nan 8.360 nan 0.000 0.395 62 H N 0.701 119.820 119.070 0.081 0.000 2.390 62 H HA -0.199 4.357 4.556 0.000 0.000 0.298 62 H C 1.837 177.292 175.328 0.212 0.000 1.106 62 H CA 1.785 57.997 56.048 0.273 0.000 1.297 62 H CB 0.188 30.062 29.762 0.187 0.000 1.375 62 H HN 0.647 nan 8.280 nan 0.000 0.509 63 E N 1.263 121.333 120.200 -0.216 0.000 2.001 63 E HA -0.228 4.122 4.350 0.001 0.000 0.193 63 E C 1.752 178.368 176.600 0.027 0.000 0.994 63 E CA 0.962 57.350 56.400 -0.021 0.000 0.815 63 E CB 0.013 29.641 29.700 -0.120 0.000 0.770 63 E HN 0.326 nan 8.360 nan 0.000 0.453 64 K N -0.404 119.991 120.400 -0.008 0.000 2.484 64 K HA -0.337 3.983 4.320 0.001 0.000 0.120 64 K C 0.636 177.257 176.600 0.036 0.000 0.719 64 K CA 3.655 59.955 56.287 0.021 0.000 0.821 64 K CB -0.843 31.684 32.500 0.045 0.000 0.348 64 K HN 0.203 nan 8.250 nan 0.000 1.032 65 R N 0.529 121.056 120.500 0.046 0.000 2.681 65 R HA 0.243 4.584 4.340 0.001 0.000 0.277 65 R C -0.295 176.029 176.300 0.040 0.000 1.563 65 R CA 0.489 56.611 56.100 0.037 0.000 1.673 65 R CB -0.720 29.594 30.300 0.024 0.000 1.258 65 R HN 0.676 nan 8.270 nan 0.000 0.650 66 D N -0.207 120.228 120.400 0.058 0.000 2.983 66 D HA -0.192 4.449 4.640 0.001 0.000 0.225 66 D C 1.187 177.512 176.300 0.043 0.000 1.174 66 D CA 1.087 55.121 54.000 0.055 0.000 0.831 66 D CB -1.251 39.567 40.800 0.031 0.000 1.104 66 D HN 0.421 nan 8.370 nan 0.000 0.421 67 L N -0.015 121.242 121.223 0.056 0.000 2.129 67 L HA -0.127 4.213 4.340 0.001 0.000 0.212 67 L C 2.457 179.285 176.870 -0.069 0.000 1.087 67 L CA 2.425 57.261 54.840 -0.006 0.000 0.757 67 L CB -0.734 41.354 42.059 0.048 0.000 0.896 67 L HN 0.288 nan 8.230 nan 0.000 0.434 68 A N -2.007 120.865 122.820 0.086 0.000 1.858 68 A HA -0.181 4.140 4.320 0.001 0.000 0.216 68 A C 2.433 180.045 177.584 0.046 0.000 1.190 68 A CA 1.980 54.091 52.037 0.123 0.000 0.617 68 A CB -0.809 18.371 19.000 0.301 0.000 0.827 68 A HN 0.442 nan 8.150 nan 0.000 0.443 69 S N -0.835 114.890 115.700 0.041 0.000 2.406 69 S HA -0.063 4.408 4.470 0.001 0.000 0.228 69 S C 2.071 176.652 174.600 -0.031 0.000 1.020 69 S CA 1.023 59.227 58.200 0.008 0.000 0.965 69 S CB -0.207 62.999 63.200 0.010 0.000 0.798 69 S HN 0.538 nan 8.310 nan 0.000 0.488 70 R N 0.375 120.851 120.500 -0.040 0.000 2.100 70 R HA 0.222 4.562 4.340 0.001 0.000 0.220 70 R C 2.136 178.377 176.300 -0.099 0.000 1.091 70 R CA 0.682 56.744 56.100 -0.063 0.000 0.986 70 R CB -0.302 29.971 30.300 -0.045 0.000 0.888 70 R HN 0.368 nan 8.270 nan 0.000 0.444 71 I N 0.459 120.955 120.570 -0.124 0.000 2.226 71 I HA -0.251 3.920 4.170 0.001 0.000 0.245 71 I C 2.151 178.228 176.117 -0.066 0.000 1.100 71 I CA 1.192 62.400 61.300 -0.153 0.000 1.374 71 I CB -0.082 37.743 38.000 -0.292 0.000 1.057 71 I HN -0.031 nan 8.210 nan 0.000 0.413 72 V N -0.493 119.411 119.914 -0.017 0.000 2.548 72 V HA -0.241 3.879 4.120 0.001 0.000 0.249 72 V C 2.505 178.629 176.094 0.050 0.000 1.055 72 V CA 1.939 64.283 62.300 0.073 0.000 1.065 72 V CB -0.221 31.659 31.823 0.096 0.000 0.681 72 V HN 0.400 nan 8.190 nan 0.000 0.462 73 S N -0.317 115.324 115.700 -0.100 0.000 2.368 73 S HA -0.186 4.284 4.470 0.001 0.000 0.224 73 S C 2.122 176.398 174.600 -0.541 0.000 1.029 73 S CA 2.116 60.149 58.200 -0.279 0.000 0.988 73 S CB -0.298 62.741 63.200 -0.269 0.000 0.838 73 S HN 0.707 nan 8.310 nan 0.000 0.462 74 T N 1.987 116.325 114.554 -0.360 0.000 2.746 74 T HA -0.117 4.233 4.350 0.001 0.000 0.267 74 T C 1.870 176.407 174.700 -0.272 0.000 1.039 74 T CA 1.390 63.314 62.100 -0.294 0.000 1.142 74 T CB -0.361 68.410 68.868 -0.163 0.000 0.866 74 T HN 0.502 nan 8.240 nan 0.000 0.444 75 Q N -0.354 119.336 119.800 -0.184 0.000 2.224 75 Q HA -0.091 4.250 4.340 0.001 0.000 0.203 75 Q C 2.225 178.175 176.000 -0.084 0.000 0.970 75 Q CA 0.922 56.645 55.803 -0.133 0.000 0.865 75 Q CB -0.082 28.712 28.738 0.093 0.000 0.922 75 Q HN 0.661 nan 8.270 nan 0.000 0.445 76 H N -0.873 118.132 119.070 -0.107 0.000 2.428 76 H HA -0.045 4.512 4.556 0.001 0.000 0.296 76 H C 1.584 176.927 175.328 0.024 0.000 1.062 76 H CA 1.104 57.139 56.048 -0.022 0.000 1.350 76 H CB 0.178 29.893 29.762 -0.079 0.000 1.403 76 H HN 0.490 nan 8.280 nan 0.000 0.533 77 H N -0.591 118.460 119.070 -0.031 0.000 2.422 77 H HA -0.089 4.468 4.556 0.001 0.000 0.298 77 H C 0.750 175.849 175.328 -0.382 0.000 1.098 77 H CA 0.766 56.672 56.048 -0.237 0.000 1.315 77 H CB 0.297 29.812 29.762 -0.413 0.000 1.382 77 H HN 0.392 nan 8.280 nan 0.000 0.523 78 H N -0.279 118.800 119.070 0.016 0.000 2.472 78 H HA 0.006 4.563 4.556 0.001 0.000 0.287 78 H C 1.213 176.518 175.328 -0.038 0.000 1.112 78 H CA 0.270 56.283 56.048 -0.059 0.000 1.021 78 H CB -0.091 29.566 29.762 -0.175 0.000 1.635 78 H HN 0.690 nan 8.280 nan 0.000 0.559 79 H N 1.158 120.265 119.070 0.061 0.000 2.472 79 H HA -0.190 4.366 4.556 0.001 0.000 0.296 79 H C 1.307 176.678 175.328 0.072 0.000 1.120 79 H CA 1.956 58.016 56.048 0.019 0.000 1.250 79 H CB -0.074 29.662 29.762 -0.043 0.000 1.366 79 H HN 0.369 nan 8.280 nan 0.000 0.524 80 D N 0.706 120.842 120.400 -0.440 0.000 2.264 80 D HA -0.130 4.510 4.640 0.001 0.000 0.208 80 D C 1.891 178.188 176.300 -0.006 0.000 0.966 80 D CA 0.858 54.724 54.000 -0.224 0.000 0.864 80 D CB -0.268 40.363 40.800 -0.282 0.000 0.933 80 D HN 0.510 nan 8.370 nan 0.000 0.499 81 L N 0.236 121.515 121.223 0.093 0.000 2.446 81 L HA 0.047 4.387 4.340 0.001 0.000 0.219 81 L C 1.365 178.326 176.870 0.151 0.000 1.116 81 L CA -0.049 54.880 54.840 0.147 0.000 0.844 81 L CB 0.156 42.410 42.059 0.324 0.000 0.970 81 L HN -0.067 nan 8.230 nan 0.000 0.457 82 S N -1.074 114.755 115.700 0.214 0.000 2.562 82 S HA 0.283 4.753 4.470 0.001 0.000 0.275 82 S C 0.760 175.430 174.600 0.117 0.000 1.281 82 S CA -0.649 57.659 58.200 0.181 0.000 1.045 82 S CB 1.885 65.221 63.200 0.227 0.000 0.962 82 S HN -0.014 nan 8.310 nan 0.000 0.503 83 V N 3.449 123.423 119.914 0.101 0.000 2.806 83 V HA 0.613 4.734 4.120 0.001 0.000 0.239 83 V C 0.702 176.850 176.094 0.091 0.000 1.113 83 V CA 0.859 63.224 62.300 0.107 0.000 1.137 83 V CB -0.265 31.648 31.823 0.150 0.000 0.865 83 V HN 1.059 nan 8.190 nan 0.000 0.482 84 A N -0.827 122.043 122.820 0.083 0.000 2.581 84 A HA 0.619 4.939 4.320 0.001 0.000 0.294 84 A C -0.757 176.869 177.584 0.071 0.000 1.035 84 A CA -0.283 51.797 52.037 0.071 0.000 0.684 84 A CB 0.947 19.980 19.000 0.056 0.000 1.282 84 A HN 0.056 nan 8.150 nan 0.000 0.417 85 T N 1.444 116.045 114.554 0.078 0.000 2.841 85 T HA 0.597 4.947 4.350 0.001 0.000 0.283 85 T C -0.986 173.753 174.700 0.066 0.000 1.000 85 T CA -0.340 61.810 62.100 0.083 0.000 0.977 85 T CB 1.313 70.266 68.868 0.141 0.000 0.979 85 T HN 0.926 nan 8.240 nan 0.000 0.446 86 L N 3.440 124.682 121.223 0.031 0.000 2.287 86 L HA 0.533 4.874 4.340 0.001 0.000 0.287 86 L C -0.660 176.231 176.870 0.036 0.000 1.022 86 L CA -0.451 54.401 54.840 0.020 0.000 0.814 86 L CB 0.831 42.879 42.059 -0.018 0.000 1.217 86 L HN 0.807 nan 8.230 nan 0.000 0.420 87 H N 3.557 122.582 119.070 -0.075 0.000 2.495 87 H HA 0.800 5.356 4.556 0.000 0.000 0.348 87 H C -1.586 173.601 175.328 -0.234 0.000 1.113 87 H CA -0.940 55.045 56.048 -0.106 0.000 1.195 87 H CB 1.759 31.506 29.762 -0.024 0.000 1.521 87 H HN 0.443 nan 8.280 nan 0.000 0.509 88 V N 5.287 125.209 119.914 0.014 0.000 2.525 88 V HA 0.106 4.226 4.120 0.001 0.000 0.299 88 V C -0.659 175.401 176.094 -0.056 0.000 1.034 88 V CA -0.975 61.264 62.300 -0.102 0.000 0.863 88 V CB 1.370 33.139 31.823 -0.090 0.000 0.999 88 V HN 0.852 nan 8.190 nan 0.000 0.423 89 H N 5.507 124.673 119.070 0.160 0.000 3.157 89 H HA 0.319 4.875 4.556 -0.000 0.000 0.260 89 H C 1.150 176.506 175.328 0.046 0.000 1.232 89 H CA -0.121 55.987 56.048 0.101 0.000 1.488 89 H CB 0.709 30.498 29.762 0.046 0.000 1.548 89 H HN 0.569 nan 8.280 nan 0.000 0.487 90 I N 2.305 122.938 120.570 0.105 0.000 2.127 90 I HA -0.332 3.838 4.170 0.001 0.000 0.241 90 I C 0.485 176.662 176.117 0.099 0.000 1.075 90 I CA 1.509 62.846 61.300 0.062 0.000 1.334 90 I CB 0.098 38.111 38.000 0.021 0.000 1.040 90 I HN 0.566 nan 8.210 nan 0.000 0.405 91 N N -2.870 115.913 118.700 0.139 0.000 3.277 91 N HA 0.101 4.842 4.740 0.001 0.000 0.278 91 N C 0.204 175.877 175.510 0.271 0.000 1.544 91 N CA -0.709 52.460 53.050 0.198 0.000 0.869 91 N CB 0.180 38.741 38.487 0.123 0.000 1.584 91 N HN -0.014 nan 8.380 nan 0.000 0.564 92 H N -1.179 117.935 119.070 0.074 0.000 2.520 92 H HA -0.096 4.460 4.556 -0.000 0.000 0.295 92 H C -0.246 175.216 175.328 0.223 0.000 1.096 92 H CA 1.488 57.600 56.048 0.106 0.000 1.249 92 H CB 0.115 29.918 29.762 0.068 0.000 1.365 92 H HN 0.495 nan 8.280 nan 0.000 0.556 93 D N -0.353 120.205 120.400 0.263 0.000 2.461 93 D HA 0.016 4.656 4.640 0.001 0.000 0.266 93 D C 0.079 176.415 176.300 0.060 0.000 1.085 93 D CA 0.141 54.202 54.000 0.102 0.000 0.887 93 D CB 0.615 41.415 40.800 0.001 0.000 1.309 93 D HN 0.228 nan 8.370 nan 0.000 0.498 94 D N 0.853 121.303 120.400 0.083 0.000 2.210 94 D HA 0.230 4.871 4.640 0.001 0.000 0.249 94 D C -0.321 175.955 176.300 -0.041 0.000 1.078 94 D CA -0.037 53.965 54.000 0.002 0.000 0.875 94 D CB 2.164 42.970 40.800 0.010 0.000 1.175 94 D HN -0.036 nan 8.370 nan 0.000 0.440 95 C N 2.644 121.767 119.300 -0.295 0.000 2.301 95 C HA 0.339 4.799 4.460 0.001 0.000 0.323 95 C C -0.174 174.536 174.990 -0.465 0.000 1.265 95 C CA -0.823 57.889 59.018 -0.511 0.000 1.503 95 C CB 0.256 27.317 27.740 -1.132 0.000 2.195 95 C HN 0.457 nan 8.230 nan 0.000 0.477 96 L N 4.235 125.252 121.223 -0.343 0.000 2.265 96 L HA 0.610 4.950 4.340 0.001 0.000 0.288 96 L C -0.127 176.529 176.870 -0.357 0.000 1.058 96 L CA 0.533 55.219 54.840 -0.257 0.000 0.809 96 L CB 0.427 42.386 42.059 -0.167 0.000 1.179 96 L HN 0.748 nan 8.230 nan 0.000 0.429 97 E N 4.559 124.505 120.200 -0.425 0.000 2.293 97 E HA 0.611 4.962 4.350 0.001 0.000 0.270 97 E C -1.486 174.771 176.600 -0.572 0.000 0.879 97 E CA -0.578 55.541 56.400 -0.468 0.000 0.756 97 E CB 1.820 31.277 29.700 -0.405 0.000 1.208 97 E HN 0.670 nan 8.360 nan 0.000 0.428 98 I N 2.614 123.011 120.570 -0.288 0.000 2.478 98 I HA 0.511 4.681 4.170 0.001 0.000 0.287 98 I C -0.749 175.320 176.117 -0.080 0.000 1.042 98 I CA -0.715 60.468 61.300 -0.195 0.000 1.067 98 I CB 1.905 39.828 38.000 -0.128 0.000 1.233 98 I HN 0.464 nan 8.210 nan 0.000 0.431 99 A N 6.434 129.235 122.820 -0.032 0.000 2.303 99 A HA 0.765 5.085 4.320 0.001 0.000 0.320 99 A C -0.665 176.909 177.584 -0.016 0.000 1.192 99 A CA -0.524 51.525 52.037 0.020 0.000 0.821 99 A CB 1.288 20.340 19.000 0.088 0.000 1.188 99 A HN 0.432 nan 8.150 nan 0.000 0.492 100 V N 4.043 123.964 119.914 0.012 0.000 2.407 100 V HA 0.417 4.538 4.120 0.001 0.000 0.278 100 V C -0.123 175.989 176.094 0.031 0.000 1.037 100 V CA -0.014 62.309 62.300 0.039 0.000 0.900 100 V CB 0.780 32.650 31.823 0.079 0.000 0.983 100 V HN 0.743 nan 8.190 nan 0.000 0.459 101 L N 5.611 126.833 121.223 -0.002 0.000 2.341 101 L HA 0.768 5.109 4.340 0.001 0.000 0.267 101 L C -0.387 176.432 176.870 -0.085 0.000 1.009 101 L CA -0.805 53.990 54.840 -0.075 0.000 0.819 101 L CB 2.048 43.965 42.059 -0.236 0.000 1.323 101 L HN 0.700 nan 8.230 nan 0.000 0.425 102 K N 0.713 120.983 120.400 -0.217 0.000 2.498 102 K HA 0.942 5.263 4.320 0.001 0.000 0.254 102 K C -0.538 175.863 176.600 -0.332 0.000 0.933 102 K CA -0.599 55.353 56.287 -0.558 0.000 0.806 102 K CB 2.648 34.553 32.500 -0.992 0.000 1.301 102 K HN 0.795 nan 8.250 nan 0.000 0.432 103 G N 1.496 110.107 108.800 -0.315 0.000 2.302 103 G HA2 -0.043 3.918 3.960 0.001 0.000 0.276 103 G HA3 -0.043 3.918 3.960 0.001 0.000 0.276 103 G C -1.790 173.038 174.900 -0.120 0.000 1.316 103 G CA -0.686 44.311 45.100 -0.171 0.000 0.988 103 G HN 0.816 nan 8.290 nan 0.000 0.479 104 D N 0.638 120.999 120.400 -0.066 0.000 2.472 104 D HA 0.283 4.923 4.640 0.001 0.000 0.248 104 D C 2.104 178.364 176.300 -0.065 0.000 1.174 104 D CA -0.080 53.894 54.000 -0.044 0.000 0.883 104 D CB 0.441 41.242 40.800 0.001 0.000 1.149 104 D HN 0.322 nan 8.370 nan 0.000 0.488 105 M N 3.175 122.727 119.600 -0.079 0.000 2.260 105 M HA -0.076 4.405 4.480 0.001 0.000 0.261 105 M C 1.989 178.192 176.300 -0.163 0.000 1.066 105 M CA 1.232 56.472 55.300 -0.100 0.000 1.082 105 M CB -1.273 31.278 32.600 -0.083 0.000 1.388 105 M HN 0.610 nan 8.290 nan 0.000 0.419 106 G N 0.341 108.996 108.800 -0.241 0.000 2.434 106 G HA2 -0.200 3.760 3.960 0.001 0.000 0.214 106 G HA3 -0.200 3.760 3.960 0.001 0.000 0.214 106 G C 1.204 175.986 174.900 -0.196 0.000 1.202 106 G CA 0.714 45.481 45.100 -0.555 0.000 0.788 106 G HN 0.381 nan 8.290 nan 0.000 0.539 107 D N 0.358 120.754 120.400 -0.008 0.000 2.158 107 D HA -0.124 4.516 4.640 0.001 0.000 0.197 107 D C 2.753 179.106 176.300 0.087 0.000 0.995 107 D CA 1.020 55.064 54.000 0.073 0.000 0.846 107 D CB -0.261 40.577 40.800 0.064 0.000 0.941 107 D HN 0.184 nan 8.370 nan 0.000 0.456 108 V N 1.292 121.213 119.914 0.011 0.000 2.287 108 V HA -0.252 3.868 4.120 0.001 0.000 0.248 108 V C 2.642 178.734 176.094 -0.004 0.000 1.053 108 V CA 1.499 63.786 62.300 -0.022 0.000 1.027 108 V CB -0.482 31.287 31.823 -0.092 0.000 0.646 108 V HN 0.163 nan 8.190 nan 0.000 0.447 109 Q N -0.224 119.563 119.800 -0.022 0.000 2.045 109 Q HA -0.291 4.049 4.340 0.001 0.000 0.206 109 Q C 2.259 178.293 176.000 0.058 0.000 0.991 109 Q CA 2.645 58.443 55.803 -0.008 0.000 0.851 109 Q CB -0.566 28.144 28.738 -0.047 0.000 0.911 109 Q HN 0.895 nan 8.270 nan 0.000 0.418 110 H N -0.212 118.862 119.070 0.006 0.000 2.265 110 H HA -0.180 4.376 4.556 0.001 0.000 0.295 110 H C 1.890 177.247 175.328 0.049 0.000 1.084 110 H CA 2.380 58.438 56.048 0.016 0.000 1.261 110 H CB -1.003 28.753 29.762 -0.010 0.000 1.360 110 H HN 0.314 nan 8.280 nan 0.000 0.487 111 F N 0.627 120.369 119.950 -0.347 0.000 2.087 111 F HA -0.328 4.200 4.527 0.001 0.000 0.299 111 F C 2.603 178.263 175.800 -0.233 0.000 1.100 111 F CA 1.372 59.147 58.000 -0.376 0.000 1.226 111 F CB -0.511 38.355 39.000 -0.223 0.000 0.983 111 F HN 0.400 nan 8.300 nan 0.000 0.479 112 A N -0.073 122.837 122.820 0.150 0.000 1.940 112 A HA -0.238 4.083 4.320 0.001 0.000 0.219 112 A C 1.766 179.359 177.584 0.016 0.000 1.176 112 A CA 2.096 54.168 52.037 0.058 0.000 0.631 112 A CB -0.844 18.151 19.000 -0.008 0.000 0.814 112 A HN 0.487 nan 8.150 nan 0.000 0.446 113 D N 0.027 120.412 120.400 -0.025 0.000 2.103 113 D HA -0.077 4.563 4.640 0.001 0.000 0.199 113 D C 1.239 177.487 176.300 -0.086 0.000 0.978 113 D CA 1.331 55.301 54.000 -0.049 0.000 0.829 113 D CB -0.627 40.156 40.800 -0.030 0.000 0.981 113 D HN 0.366 nan 8.370 nan 0.000 0.464 114 D N -0.263 120.035 120.400 -0.169 0.000 2.271 114 D HA -0.104 4.537 4.640 0.001 0.000 0.207 114 D C 1.900 178.128 176.300 -0.120 0.000 0.983 114 D CA 0.508 54.407 54.000 -0.168 0.000 0.878 114 D CB 0.248 40.878 40.800 -0.283 0.000 0.920 114 D HN 0.123 nan 8.370 nan 0.000 0.479 115 V N -0.130 119.720 119.914 -0.107 0.000 2.721 115 V HA 0.077 4.197 4.120 0.001 0.000 0.236 115 V C 2.132 178.102 176.094 -0.207 0.000 1.116 115 V CA 0.065 62.257 62.300 -0.180 0.000 1.148 115 V CB -0.202 31.494 31.823 -0.212 0.000 0.886 115 V HN 0.104 nan 8.190 nan 0.000 0.490 116 I N 1.242 121.720 120.570 -0.153 0.000 2.423 116 I HA -0.147 4.023 4.170 0.001 0.000 0.254 116 I C 1.676 177.754 176.117 -0.064 0.000 1.151 116 I CA 1.468 62.709 61.300 -0.098 0.000 1.421 116 I CB -0.024 37.957 38.000 -0.031 0.000 1.079 116 I HN 0.304 nan 8.210 nan 0.000 0.431 117 A N 0.793 123.575 122.820 -0.063 0.000 2.988 117 A HA 0.531 4.852 4.320 0.001 0.000 0.288 117 A C 0.401 177.957 177.584 -0.047 0.000 1.385 117 A CA 0.269 52.280 52.037 -0.043 0.000 1.001 117 A CB -0.677 18.305 19.000 -0.031 0.000 1.071 117 A HN 0.498 nan 8.150 nan 0.000 0.608 118 Q N -0.254 119.510 119.800 -0.060 0.000 2.333 118 Q HA 0.632 4.973 4.340 0.001 0.000 0.268 118 Q C 0.106 176.087 176.000 -0.031 0.000 1.007 118 Q CA -0.345 55.426 55.803 -0.055 0.000 0.810 118 Q CB 0.203 28.887 28.738 -0.090 0.000 1.264 118 Q HN 1.355 nan 8.270 nan 0.000 0.452 119 R N 0.574 121.063 120.500 -0.017 0.000 2.561 119 R HA 0.449 4.789 4.340 0.001 0.000 0.347 119 R C 1.420 177.725 176.300 0.009 0.000 0.916 119 R CA 1.217 57.315 56.100 -0.004 0.000 1.063 119 R CB -1.158 29.141 30.300 -0.002 0.000 0.916 119 R HN 2.515 nan 8.270 nan 0.000 0.410 120 G N 0.229 109.042 108.800 0.022 0.000 2.421 120 G HA2 -0.100 3.860 3.960 0.001 0.000 0.188 120 G HA3 -0.100 3.860 3.960 0.001 0.000 0.188 120 G C -0.047 174.911 174.900 0.097 0.000 1.001 120 G CA -0.070 45.064 45.100 0.056 0.000 0.693 120 G HN 1.176 nan 8.290 nan 0.000 0.479 121 V N 2.527 122.480 119.914 0.065 0.000 2.427 121 V HA 0.780 4.901 4.120 0.001 0.000 0.286 121 V C 0.531 176.673 176.094 0.081 0.000 1.034 121 V CA -0.161 62.200 62.300 0.102 0.000 0.893 121 V CB 1.142 32.962 31.823 -0.004 0.000 0.982 121 V HN 0.758 nan 8.190 nan 0.000 0.452 122 R N 2.108 122.685 120.500 0.129 0.000 2.888 122 R HA 0.650 4.991 4.340 0.001 0.000 0.264 122 R C 0.154 176.549 176.300 0.158 0.000 1.045 122 R CA -0.838 55.290 56.100 0.047 0.000 0.962 122 R CB 0.685 30.942 30.300 -0.072 0.000 1.210 122 R HN 0.575 nan 8.270 nan 0.000 0.479 123 H N -1.591 117.539 119.070 0.101 0.000 3.211 123 H HA -0.131 4.425 4.556 0.001 0.000 0.240 123 H C 0.350 175.769 175.328 0.153 0.000 1.148 123 H CA 1.009 57.123 56.048 0.110 0.000 1.160 123 H CB -1.610 28.210 29.762 0.097 0.000 1.232 123 H HN 0.951 nan 8.280 nan 0.000 0.321 124 G N 0.254 109.198 108.800 0.240 0.000 2.464 124 G HA2 0.197 4.157 3.960 0.001 0.000 0.231 124 G HA3 0.197 4.157 3.960 0.001 0.000 0.231 124 G C -0.233 174.808 174.900 0.235 0.000 1.267 124 G CA 0.555 45.799 45.100 0.239 0.000 0.863 124 G HN 0.524 nan 8.290 nan 0.000 0.559 125 H N 1.418 120.565 119.070 0.128 0.000 3.154 125 H HA 0.343 4.900 4.556 0.001 0.000 0.330 125 H C -1.677 173.685 175.328 0.057 0.000 1.033 125 H CA -0.738 55.356 56.048 0.077 0.000 1.393 125 H CB 1.605 31.407 29.762 0.066 0.000 1.951 125 H HN 0.479 nan 8.280 nan 0.000 0.466 126 L N 3.623 124.932 121.223 0.142 0.000 2.334 126 L HA 0.568 4.909 4.340 0.001 0.000 0.270 126 L C -0.765 176.219 176.870 0.191 0.000 1.018 126 L CA -0.298 54.626 54.840 0.139 0.000 0.811 126 L CB 1.693 43.760 42.059 0.014 0.000 1.271 126 L HN 0.775 nan 8.230 nan 0.000 0.443 127 Q N 3.106 122.981 119.800 0.125 0.000 2.567 127 Q HA 0.352 4.693 4.340 0.001 0.000 0.233 127 Q C -2.113 173.918 176.000 0.051 0.000 0.833 127 Q CA -0.469 55.399 55.803 0.107 0.000 0.844 127 Q CB 1.019 29.832 28.738 0.125 0.000 1.423 127 Q HN 0.813 nan 8.270 nan 0.000 0.442 128 C N 4.568 123.886 119.300 0.030 0.000 2.347 128 C HA 0.497 4.957 4.460 0.001 0.000 0.353 128 C C 0.140 175.149 174.990 0.032 0.000 1.273 128 C CA -0.557 58.472 59.018 0.019 0.000 1.861 128 C CB -0.445 27.289 27.740 -0.009 0.000 2.420 128 C HN 0.713 nan 8.230 nan 0.000 0.542 129 L N 5.450 126.705 121.223 0.054 0.000 2.335 129 L HA 0.311 4.652 4.340 0.001 0.000 0.268 129 L C -2.325 174.590 176.870 0.076 0.000 1.037 129 L CA -1.487 53.391 54.840 0.063 0.000 0.895 129 L CB 0.290 42.393 42.059 0.073 0.000 1.266 129 L HN 0.364 nan 8.230 nan 0.000 0.439 130 P HA 0.004 nan 4.420 nan 0.000 0.264 130 P C 0.104 177.439 177.300 0.059 0.000 1.183 130 P CA 0.057 63.179 63.100 0.037 0.000 0.763 130 P CB 0.402 32.113 31.700 0.019 0.000 0.807 131 K N 2.983 123.421 120.400 0.064 0.000 2.166 131 K HA 0.098 4.418 4.320 0.001 0.000 0.273 131 K C 0.318 176.950 176.600 0.052 0.000 1.095 131 K CA 0.060 56.398 56.287 0.084 0.000 0.985 131 K CB -0.576 31.974 32.500 0.084 0.000 1.172 131 K HN 0.562 nan 8.250 nan 0.000 0.401 132 E N 0.000 120.228 120.200 0.047 0.000 2.725 132 E HA 0.000 4.350 4.350 0.001 0.000 0.291 132 E CA 0.000 56.419 56.400 0.032 0.000 0.976 132 E CB 0.000 29.715 29.700 0.024 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440