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 1ya9_1_A DATA FIRST_RESID 4 DATA SEQUENCE PEVTDQLEWQ SNQPWEQALN RFWDYLRWVQ TLSDQVQEEL QSSQVTQELT DATA SEQUENCE ALMEDTMTEV KAYKKELEEQ LGPVAEETRA RLGKEVQAAQ ARLGADMEDL DATA SEQUENCE RNRLGQYRNE VHTMLGQSTE EIRARLSTHL RKMRKRLMRD AEDLQKRLAV DATA SEQUENCE YKAGAXXXXX XGVSAIRERL GPLV 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.293 177.300 -0.011 0.000 1.155 4 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 4 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 5 E N 0.401 120.594 120.200 -0.011 0.000 2.358 5 E HA 0.100 4.448 4.350 -0.004 0.000 0.195 5 E C 0.631 177.223 176.600 -0.012 0.000 1.010 5 E CA 0.635 57.029 56.400 -0.009 0.000 0.856 5 E CB 0.539 30.235 29.700 -0.008 0.000 0.795 5 E HN 0.458 nan 8.360 nan 0.000 0.504 6 V N -1.190 118.714 119.914 -0.017 0.000 2.823 6 V HA 0.397 4.515 4.120 -0.004 0.000 0.312 6 V C -0.058 176.019 176.094 -0.028 0.000 1.072 6 V CA -0.974 61.314 62.300 -0.021 0.000 0.937 6 V CB 1.397 33.206 31.823 -0.022 0.000 1.013 6 V HN 0.050 nan 8.190 nan 0.000 0.430 7 T N -0.230 114.306 114.554 -0.030 0.000 2.727 7 T HA 0.294 4.641 4.350 -0.004 0.000 0.295 7 T C -0.161 174.505 174.700 -0.057 0.000 0.915 7 T CA -0.398 61.678 62.100 -0.039 0.000 1.066 7 T CB -0.282 68.569 68.868 -0.029 0.000 0.891 7 T HN 0.788 nan 8.240 nan 0.000 0.516 8 D N 3.466 123.822 120.400 -0.074 0.000 2.648 8 D HA 0.300 4.937 4.640 -0.004 0.000 0.229 8 D C 1.090 177.313 176.300 -0.129 0.000 1.119 8 D CA 0.961 54.896 54.000 -0.109 0.000 0.850 8 D CB 0.373 41.098 40.800 -0.125 0.000 1.169 8 D HN 0.894 nan 8.370 nan 0.000 0.489 9 Q N 2.214 121.922 119.800 -0.153 0.000 2.113 9 Q HA 0.213 4.551 4.340 -0.004 0.000 0.225 9 Q C 0.963 176.831 176.000 -0.220 0.000 0.786 9 Q CA -0.270 55.446 55.803 -0.144 0.000 0.989 9 Q CB -0.523 28.160 28.738 -0.091 0.000 1.174 9 Q HN 0.555 nan 8.270 nan 0.000 0.470 10 L N 1.952 122.963 121.223 -0.354 0.000 2.615 10 L HA -0.009 4.329 4.340 -0.004 0.000 0.284 10 L C 1.762 178.272 176.870 -0.600 0.000 1.237 10 L CA 0.046 54.501 54.840 -0.642 0.000 0.905 10 L CB 0.590 41.989 42.059 -1.100 0.000 1.149 10 L HN 0.431 nan 8.230 nan 0.000 0.499 11 E N 3.041 122.992 120.200 -0.415 0.000 2.058 11 E HA -0.238 4.109 4.350 -0.004 0.000 0.194 11 E C 1.630 178.232 176.600 0.004 0.000 0.997 11 E CA 2.160 58.511 56.400 -0.082 0.000 0.801 11 E CB -0.131 29.647 29.700 0.129 0.000 0.746 11 E HN 0.680 nan 8.360 nan 0.000 0.450 12 W N -0.148 121.164 121.300 0.020 0.000 2.961 12 W HA 0.126 4.783 4.660 -0.005 0.000 0.240 12 W C 1.034 177.549 176.519 -0.006 0.000 1.305 12 W CA 0.012 57.366 57.345 0.015 0.000 1.465 12 W CB -0.159 29.305 29.460 0.006 0.000 1.135 12 W HN 0.012 nan 8.180 nan 0.000 0.688 13 Q N 0.826 120.417 119.800 -0.348 0.000 2.179 13 Q HA 0.018 4.355 4.340 -0.004 0.000 0.213 13 Q C 2.048 177.913 176.000 -0.225 0.000 0.833 13 Q CA 0.505 56.130 55.803 -0.296 0.000 0.990 13 Q CB 0.509 29.002 28.738 -0.409 0.000 1.132 13 Q HN 0.418 nan 8.270 nan 0.000 0.493 14 S N 1.467 117.073 115.700 -0.158 0.000 2.419 14 S HA -0.151 4.317 4.470 -0.004 0.000 0.233 14 S C 1.524 175.770 174.600 -0.591 0.000 1.016 14 S CA 1.329 59.425 58.200 -0.174 0.000 0.974 14 S CB -0.261 63.006 63.200 0.112 0.000 0.786 14 S HN 0.481 nan 8.310 nan 0.000 0.492 15 N N 0.974 119.369 118.700 -0.509 0.000 2.336 15 N HA 0.043 4.780 4.740 -0.004 0.000 0.189 15 N C 1.366 176.595 175.510 -0.470 0.000 1.113 15 N CA 0.085 52.775 53.050 -0.601 0.000 0.858 15 N CB -0.405 37.999 38.487 -0.137 0.000 0.970 15 N HN 0.541 nan 8.380 nan 0.000 0.471 16 Q N 0.383 119.977 119.800 -0.344 0.000 2.083 16 Q HA 0.021 4.358 4.340 -0.004 0.000 0.198 16 Q C -0.642 175.208 176.000 -0.249 0.000 0.969 16 Q CA 1.227 56.863 55.803 -0.279 0.000 0.838 16 Q CB -0.738 27.885 28.738 -0.191 0.000 0.900 16 Q HN 0.382 nan 8.270 nan 0.000 0.436 17 P HA -0.228 nan 4.420 nan 0.000 0.214 17 P C 1.132 178.426 177.300 -0.009 0.000 1.163 17 P CA 1.359 64.409 63.100 -0.084 0.000 0.883 17 P CB -0.688 30.984 31.700 -0.048 0.000 0.788 18 W N 1.374 122.599 121.300 -0.125 0.000 2.358 18 W HA -0.096 4.562 4.660 -0.004 0.000 0.303 18 W C 1.254 177.742 176.519 -0.050 0.000 1.208 18 W CA 1.056 58.359 57.345 -0.069 0.000 1.274 18 W CB -1.096 28.338 29.460 -0.043 0.000 1.138 18 W HN 0.037 nan 8.180 nan 0.000 0.515 19 E N 0.796 120.420 120.200 -0.960 0.000 2.106 19 E HA -0.216 4.132 4.350 -0.004 0.000 0.192 19 E C 2.359 178.714 176.600 -0.408 0.000 0.984 19 E CA 1.546 57.332 56.400 -1.024 0.000 0.806 19 E CB -0.379 28.704 29.700 -1.027 0.000 0.750 19 E HN 0.478 nan 8.360 nan 0.000 0.458 20 Q N 0.304 119.950 119.800 -0.256 0.000 2.119 20 Q HA -0.120 4.218 4.340 -0.004 0.000 0.201 20 Q C 2.245 178.233 176.000 -0.020 0.000 0.972 20 Q CA 1.147 56.884 55.803 -0.111 0.000 0.847 20 Q CB -0.132 28.556 28.738 -0.083 0.000 0.903 20 Q HN 0.212 nan 8.270 nan 0.000 0.433 21 A N 1.118 123.943 122.820 0.008 0.000 1.858 21 A HA -0.191 4.127 4.320 -0.004 0.000 0.216 21 A C 2.070 179.736 177.584 0.137 0.000 1.190 21 A CA 1.178 53.265 52.037 0.084 0.000 0.617 21 A CB -0.730 18.335 19.000 0.108 0.000 0.827 21 A HN 0.328 nan 8.150 nan 0.000 0.443 22 L N 0.697 121.993 121.223 0.122 0.000 2.043 22 L HA -0.236 4.102 4.340 -0.004 0.000 0.212 22 L C 1.906 178.915 176.870 0.230 0.000 1.075 22 L CA 2.361 57.305 54.840 0.174 0.000 0.752 22 L CB -0.830 41.286 42.059 0.096 0.000 0.891 22 L HN 0.389 nan 8.230 nan 0.000 0.432 23 N N -0.282 118.481 118.700 0.104 0.000 2.120 23 N HA -0.162 4.576 4.740 -0.004 0.000 0.188 23 N C 1.889 177.554 175.510 0.258 0.000 1.024 23 N CA 1.417 54.562 53.050 0.158 0.000 0.852 23 N CB -0.328 38.187 38.487 0.046 0.000 1.003 23 N HN 0.412 nan 8.380 nan 0.000 0.424 24 R N -0.048 120.573 120.500 0.203 0.000 2.083 24 R HA -0.124 4.213 4.340 -0.004 0.000 0.237 24 R C 2.073 178.549 176.300 0.294 0.000 1.137 24 R CA 1.121 57.349 56.100 0.212 0.000 0.951 24 R CB -0.647 29.748 30.300 0.159 0.000 0.851 24 R HN 0.207 nan 8.270 nan 0.000 0.434 25 F N 0.222 120.282 119.950 0.183 0.000 2.091 25 F HA -0.273 4.252 4.527 -0.003 0.000 0.299 25 F C 2.162 178.138 175.800 0.293 0.000 1.103 25 F CA 1.572 59.695 58.000 0.204 0.000 1.228 25 F CB -0.418 38.685 39.000 0.172 0.000 0.984 25 F HN 0.067 nan 8.300 nan 0.000 0.477 26 W N 1.680 123.073 121.300 0.155 0.000 2.381 26 W HA -0.157 4.501 4.660 -0.003 0.000 0.301 26 W C 2.261 178.787 176.519 0.012 0.000 1.205 26 W CA 1.940 59.313 57.345 0.047 0.000 1.285 26 W CB -0.541 28.990 29.460 0.118 0.000 1.133 26 W HN -0.025 nan 8.180 nan 0.000 0.521 27 D N -1.031 119.503 120.400 0.224 0.000 2.104 27 D HA -0.288 4.349 4.640 -0.004 0.000 0.194 27 D C 1.784 178.085 176.300 0.003 0.000 0.994 27 D CA 1.817 55.852 54.000 0.059 0.000 0.830 27 D CB -1.115 39.763 40.800 0.129 0.000 0.959 27 D HN 0.233 nan 8.370 nan 0.000 0.452 28 Y N 0.874 121.150 120.300 -0.040 0.000 2.128 28 Y HA -0.215 4.333 4.550 -0.002 0.000 0.284 28 Y C 2.293 178.175 175.900 -0.029 0.000 1.154 28 Y CA 1.114 59.218 58.100 0.007 0.000 1.149 28 Y CB -0.426 38.024 38.460 -0.016 0.000 0.976 28 Y HN -0.099 nan 8.280 nan 0.000 0.505 29 L N 0.562 121.741 121.223 -0.075 0.000 2.079 29 L HA -0.233 4.105 4.340 -0.004 0.000 0.210 29 L C 2.427 179.130 176.870 -0.278 0.000 1.081 29 L CA 1.745 56.444 54.840 -0.234 0.000 0.752 29 L CB -0.580 41.230 42.059 -0.414 0.000 0.896 29 L HN 0.163 nan 8.230 nan 0.000 0.433 30 R N -2.138 118.147 120.500 -0.358 0.000 2.115 30 R HA -0.225 4.113 4.340 -0.004 0.000 0.230 30 R C 2.078 178.271 176.300 -0.178 0.000 1.111 30 R CA 1.545 57.434 56.100 -0.352 0.000 0.976 30 R CB -0.779 29.260 30.300 -0.434 0.000 0.870 30 R HN 0.480 nan 8.270 nan 0.000 0.445 31 W N 1.651 122.766 121.300 -0.308 0.000 2.333 31 W HA -0.211 4.446 4.660 -0.005 0.000 0.316 31 W C 1.906 178.265 176.519 -0.267 0.000 1.215 31 W CA 1.185 58.356 57.345 -0.290 0.000 1.278 31 W CB -0.651 28.583 29.460 -0.377 0.000 1.154 31 W HN -0.258 nan 8.180 nan 0.000 0.486 32 V N 1.091 120.688 119.914 -0.529 0.000 2.332 32 V HA -0.375 3.743 4.120 -0.004 0.000 0.248 32 V C 2.392 178.189 176.094 -0.496 0.000 1.055 32 V CA 2.512 64.417 62.300 -0.658 0.000 1.038 32 V CB -1.319 30.307 31.823 -0.329 0.000 0.651 32 V HN 0.359 nan 8.190 nan 0.000 0.450 33 Q N 0.843 120.433 119.800 -0.350 0.000 2.248 33 Q HA -0.226 4.111 4.340 -0.004 0.000 0.208 33 Q C 2.110 177.952 176.000 -0.263 0.000 0.984 33 Q CA 2.472 58.113 55.803 -0.271 0.000 0.875 33 Q CB -0.581 28.023 28.738 -0.224 0.000 0.910 33 Q HN 0.834 nan 8.270 nan 0.000 0.433 34 T N -2.034 112.337 114.554 -0.305 0.000 2.821 34 T HA -0.119 4.229 4.350 -0.004 0.000 0.267 34 T C 1.104 175.645 174.700 -0.264 0.000 1.046 34 T CA 0.934 62.884 62.100 -0.251 0.000 1.139 34 T CB -0.413 68.316 68.868 -0.231 0.000 0.871 34 T HN 0.465 nan 8.240 nan 0.000 0.454 35 L N 1.737 122.740 121.223 -0.365 0.000 3.717 35 L HA -0.208 4.129 4.340 -0.004 0.000 0.414 35 L C 0.975 177.699 176.870 -0.244 0.000 1.228 35 L CA -0.007 54.634 54.840 -0.331 0.000 0.918 35 L CB -2.683 39.210 42.059 -0.277 0.000 1.865 35 L HN 0.738 nan 8.230 nan 0.000 0.922 36 S N -1.549 113.999 115.700 -0.255 0.000 2.611 36 S HA 0.029 4.497 4.470 -0.004 0.000 0.252 36 S C 1.189 175.718 174.600 -0.118 0.000 1.369 36 S CA 0.169 58.276 58.200 -0.155 0.000 0.975 36 S CB 0.776 63.904 63.200 -0.120 0.000 0.937 36 S HN 0.295 nan 8.310 nan 0.000 0.584 37 D N 0.111 120.476 120.400 -0.058 0.000 2.144 37 D HA -0.117 4.521 4.640 -0.004 0.000 0.199 37 D C 1.948 178.239 176.300 -0.016 0.000 0.984 37 D CA 1.368 55.350 54.000 -0.030 0.000 0.834 37 D CB -0.349 40.446 40.800 -0.009 0.000 0.955 37 D HN 0.716 nan 8.370 nan 0.000 0.465 38 Q N 0.560 120.366 119.800 0.009 0.000 2.123 38 Q HA -0.085 4.252 4.340 -0.004 0.000 0.199 38 Q C 2.237 178.254 176.000 0.029 0.000 0.966 38 Q CA 0.584 56.428 55.803 0.067 0.000 0.845 38 Q CB 0.264 29.096 28.738 0.157 0.000 0.907 38 Q HN 0.062 nan 8.270 nan 0.000 0.439 39 V N 1.307 121.126 119.914 -0.158 0.000 2.287 39 V HA -0.319 3.798 4.120 -0.004 0.000 0.248 39 V C 2.282 178.258 176.094 -0.198 0.000 1.053 39 V CA 2.046 64.095 62.300 -0.419 0.000 1.027 39 V CB -0.566 30.800 31.823 -0.760 0.000 0.646 39 V HN 0.446 nan 8.190 nan 0.000 0.447 40 Q N -0.733 118.986 119.800 -0.136 0.000 2.061 40 Q HA -0.234 4.103 4.340 -0.004 0.000 0.204 40 Q C 2.372 178.383 176.000 0.019 0.000 0.984 40 Q CA 1.620 57.400 55.803 -0.039 0.000 0.846 40 Q CB -0.229 28.500 28.738 -0.016 0.000 0.902 40 Q HN 0.620 nan 8.270 nan 0.000 0.421 41 E N 1.010 121.220 120.200 0.018 0.000 2.051 41 E HA -0.173 4.174 4.350 -0.004 0.000 0.192 41 E C 1.781 178.415 176.600 0.056 0.000 0.991 41 E CA 1.079 57.503 56.400 0.039 0.000 0.799 41 E CB -0.104 29.622 29.700 0.043 0.000 0.748 41 E HN 0.464 nan 8.360 nan 0.000 0.449 42 E N 0.415 120.659 120.200 0.073 0.000 2.338 42 E HA -0.092 4.255 4.350 -0.004 0.000 0.197 42 E C 2.185 178.847 176.600 0.103 0.000 1.007 42 E CA 0.234 56.703 56.400 0.115 0.000 0.849 42 E CB -0.025 29.798 29.700 0.204 0.000 0.774 42 E HN 0.190 nan 8.360 nan 0.000 0.506 43 L N 0.780 122.041 121.223 0.065 0.000 2.131 43 L HA -0.199 4.138 4.340 -0.004 0.000 0.206 43 L C 2.622 179.530 176.870 0.063 0.000 1.087 43 L CA 0.987 55.870 54.840 0.072 0.000 0.767 43 L CB -0.194 41.906 42.059 0.068 0.000 0.917 43 L HN 0.103 nan 8.230 nan 0.000 0.441 44 Q N -0.518 119.305 119.800 0.038 0.000 2.170 44 Q HA -0.187 4.150 4.340 -0.004 0.000 0.203 44 Q C 2.006 178.046 176.000 0.066 0.000 0.976 44 Q CA 1.921 57.719 55.803 -0.008 0.000 0.858 44 Q CB -0.976 27.742 28.738 -0.033 0.000 0.907 44 Q HN 0.343 nan 8.270 nan 0.000 0.433 45 S N 0.022 115.768 115.700 0.077 0.000 2.607 45 S HA 0.008 4.476 4.470 -0.004 0.000 0.224 45 S C 0.724 175.377 174.600 0.090 0.000 0.969 45 S CA 0.454 58.706 58.200 0.086 0.000 0.927 45 S CB -0.671 62.578 63.200 0.081 0.000 0.772 45 S HN 0.757 nan 8.310 nan 0.000 0.533 46 S N -0.653 115.103 115.700 0.094 0.000 2.981 46 S HA -0.407 4.061 4.470 -0.004 0.000 0.274 46 S C 0.999 175.653 174.600 0.090 0.000 1.297 46 S CA 1.345 59.599 58.200 0.090 0.000 1.266 46 S CB -2.543 60.708 63.200 0.084 0.000 1.542 46 S HN 0.774 nan 8.310 nan 0.000 0.674 47 Q N 0.898 120.762 119.800 0.107 0.000 2.170 47 Q HA -0.029 4.309 4.340 -0.004 0.000 0.203 47 Q C 1.918 178.012 176.000 0.157 0.000 0.976 47 Q CA 1.960 57.836 55.803 0.122 0.000 0.858 47 Q CB -0.134 28.691 28.738 0.144 0.000 0.907 47 Q HN 0.713 nan 8.270 nan 0.000 0.433 48 V N 0.381 120.408 119.914 0.188 0.000 2.346 48 V HA -0.187 3.931 4.120 -0.004 0.000 0.244 48 V C 2.480 178.649 176.094 0.125 0.000 1.037 48 V CA 2.002 64.461 62.300 0.265 0.000 1.029 48 V CB -0.570 31.412 31.823 0.266 0.000 0.663 48 V HN 0.667 nan 8.190 nan 0.000 0.454 49 T N -2.362 112.248 114.554 0.093 0.000 2.951 49 T HA -0.209 4.138 4.350 -0.004 0.000 0.268 49 T C 1.728 176.448 174.700 0.033 0.000 1.073 49 T CA 1.375 63.513 62.100 0.062 0.000 1.134 49 T CB -0.190 68.718 68.868 0.065 0.000 0.884 49 T HN 0.466 nan 8.240 nan 0.000 0.479 50 Q N 0.789 120.608 119.800 0.032 0.000 2.083 50 Q HA -0.021 4.317 4.340 -0.004 0.000 0.198 50 Q C 2.493 178.482 176.000 -0.019 0.000 0.969 50 Q CA 1.432 57.246 55.803 0.018 0.000 0.838 50 Q CB -0.025 28.731 28.738 0.030 0.000 0.900 50 Q HN 0.688 nan 8.270 nan 0.000 0.436 51 E N 0.161 120.325 120.200 -0.061 0.000 2.107 51 E HA -0.172 4.175 4.350 -0.004 0.000 0.191 51 E C 1.864 178.294 176.600 -0.283 0.000 0.982 51 E CA 0.560 56.852 56.400 -0.180 0.000 0.809 51 E CB 0.042 29.609 29.700 -0.222 0.000 0.756 51 E HN 0.145 nan 8.360 nan 0.000 0.459 52 L N 0.791 121.856 121.223 -0.263 0.000 2.093 52 L HA -0.141 4.197 4.340 -0.004 0.000 0.208 52 L C 2.293 179.205 176.870 0.070 0.000 1.085 52 L CA 1.712 56.493 54.840 -0.098 0.000 0.755 52 L CB -0.467 41.609 42.059 0.029 0.000 0.904 52 L HN 0.055 nan 8.230 nan 0.000 0.435 53 T N -0.756 113.814 114.554 0.027 0.000 2.821 53 T HA -0.141 4.206 4.350 -0.004 0.000 0.267 53 T C 1.896 176.605 174.700 0.014 0.000 1.046 53 T CA 1.148 63.267 62.100 0.032 0.000 1.139 53 T CB -0.324 68.557 68.868 0.022 0.000 0.871 53 T HN 0.474 nan 8.240 nan 0.000 0.454 54 A N 1.171 123.989 122.820 -0.003 0.000 1.933 54 A HA -0.006 4.311 4.320 -0.004 0.000 0.218 54 A C 2.236 179.830 177.584 0.017 0.000 1.175 54 A CA 1.243 53.280 52.037 -0.001 0.000 0.628 54 A CB -0.743 18.249 19.000 -0.013 0.000 0.814 54 A HN 0.497 nan 8.150 nan 0.000 0.444 55 L N -1.573 119.675 121.223 0.041 0.000 2.109 55 L HA -0.127 4.210 4.340 -0.004 0.000 0.207 55 L C 2.788 179.702 176.870 0.073 0.000 1.086 55 L CA 1.189 56.095 54.840 0.110 0.000 0.760 55 L CB -0.480 41.719 42.059 0.232 0.000 0.910 55 L HN 0.376 nan 8.230 nan 0.000 0.437 56 M N -0.689 118.914 119.600 0.005 0.000 2.099 56 M HA -0.176 4.301 4.480 -0.004 0.000 0.262 56 M C 2.217 178.458 176.300 -0.099 0.000 1.067 56 M CA 1.658 56.842 55.300 -0.193 0.000 1.124 56 M CB -0.388 32.085 32.600 -0.211 0.000 1.353 56 M HN 0.136 nan 8.290 nan 0.000 0.410 57 E N 0.382 120.556 120.200 -0.043 0.000 2.058 57 E HA -0.246 4.101 4.350 -0.004 0.000 0.194 57 E C 1.612 178.204 176.600 -0.013 0.000 0.997 57 E CA 1.592 57.975 56.400 -0.028 0.000 0.801 57 E CB -0.286 29.406 29.700 -0.013 0.000 0.746 57 E HN 0.443 nan 8.360 nan 0.000 0.450 58 D N -0.208 120.194 120.400 0.004 0.000 2.144 58 D HA -0.103 4.535 4.640 -0.004 0.000 0.199 58 D C 1.777 178.102 176.300 0.040 0.000 0.984 58 D CA 1.266 55.279 54.000 0.023 0.000 0.834 58 D CB 0.002 40.822 40.800 0.034 0.000 0.955 58 D HN 0.031 nan 8.370 nan 0.000 0.465 59 T N 0.296 114.873 114.554 0.038 0.000 2.652 59 T HA -0.174 4.174 4.350 -0.004 0.000 0.267 59 T C 1.950 176.680 174.700 0.049 0.000 1.039 59 T CA 1.260 63.407 62.100 0.079 0.000 1.153 59 T CB -0.155 68.740 68.868 0.045 0.000 0.863 59 T HN 0.153 nan 8.240 nan 0.000 0.428 60 M N 1.266 120.855 119.600 -0.019 0.000 2.108 60 M HA -0.101 4.376 4.480 -0.004 0.000 0.261 60 M C 2.543 178.822 176.300 -0.034 0.000 1.066 60 M CA 1.568 56.839 55.300 -0.049 0.000 1.107 60 M CB -1.850 30.712 32.600 -0.063 0.000 1.356 60 M HN 0.262 nan 8.290 nan 0.000 0.406 61 T N 0.510 115.058 114.554 -0.010 0.000 2.746 61 T HA -0.120 4.227 4.350 -0.004 0.000 0.267 61 T C 1.744 176.454 174.700 0.017 0.000 1.039 61 T CA 1.175 63.274 62.100 -0.002 0.000 1.142 61 T CB -0.088 68.783 68.868 0.006 0.000 0.866 61 T HN 0.341 nan 8.240 nan 0.000 0.444 62 E N 0.720 120.951 120.200 0.052 0.000 2.152 62 E HA -0.022 4.326 4.350 -0.004 0.000 0.192 62 E C 2.478 179.140 176.600 0.103 0.000 0.983 62 E CA 0.496 56.957 56.400 0.101 0.000 0.818 62 E CB -0.461 29.335 29.700 0.161 0.000 0.758 62 E HN 0.326 nan 8.360 nan 0.000 0.467 63 V N 2.192 122.107 119.914 0.002 0.000 2.295 63 V HA -0.251 3.867 4.120 -0.004 0.000 0.246 63 V C 2.335 178.347 176.094 -0.136 0.000 1.049 63 V CA 1.675 63.848 62.300 -0.211 0.000 1.024 63 V CB -0.392 31.203 31.823 -0.379 0.000 0.648 63 V HN 0.211 nan 8.190 nan 0.000 0.447 64 K N 0.353 120.695 120.400 -0.096 0.000 2.026 64 K HA -0.136 4.181 4.320 -0.004 0.000 0.208 64 K C 2.337 178.909 176.600 -0.047 0.000 1.048 64 K CA 1.564 57.801 56.287 -0.085 0.000 0.929 64 K CB -0.531 31.930 32.500 -0.065 0.000 0.713 64 K HN 0.467 nan 8.250 nan 0.000 0.439 65 A N 0.995 123.817 122.820 0.003 0.000 1.940 65 A HA -0.213 4.104 4.320 -0.004 0.000 0.219 65 A C 2.098 179.732 177.584 0.082 0.000 1.176 65 A CA 1.357 53.414 52.037 0.032 0.000 0.631 65 A CB -0.703 18.326 19.000 0.048 0.000 0.814 65 A HN 0.359 nan 8.150 nan 0.000 0.446 66 Y N 0.676 120.937 120.300 -0.066 0.000 2.200 66 Y HA -0.124 4.423 4.550 -0.004 0.000 0.290 66 Y C 2.341 178.157 175.900 -0.140 0.000 1.137 66 Y CA 1.827 59.889 58.100 -0.064 0.000 1.163 66 Y CB -0.284 38.164 38.460 -0.019 0.000 0.988 66 Y HN 0.302 nan 8.280 nan 0.000 0.518 67 K N 0.916 121.135 120.400 -0.301 0.000 2.057 67 K HA -0.214 4.103 4.320 -0.004 0.000 0.207 67 K C 1.920 178.306 176.600 -0.358 0.000 1.049 67 K CA 1.819 57.828 56.287 -0.464 0.000 0.931 67 K CB -0.203 32.074 32.500 -0.372 0.000 0.714 67 K HN 0.322 nan 8.250 nan 0.000 0.440 68 K N 0.680 120.964 120.400 -0.193 0.000 2.097 68 K HA -0.138 4.180 4.320 -0.004 0.000 0.205 68 K C 2.186 178.731 176.600 -0.092 0.000 1.050 68 K CA 1.368 57.581 56.287 -0.123 0.000 0.938 68 K CB -0.039 32.421 32.500 -0.066 0.000 0.718 68 K HN 0.319 nan 8.250 nan 0.000 0.442 69 E N 1.288 121.446 120.200 -0.070 0.000 2.047 69 E HA -0.195 4.153 4.350 -0.004 0.000 0.191 69 E C 1.948 178.511 176.600 -0.062 0.000 0.987 69 E CA 0.962 57.351 56.400 -0.019 0.000 0.799 69 E CB -0.025 29.722 29.700 0.077 0.000 0.752 69 E HN 0.212 nan 8.360 nan 0.000 0.449 70 L N 0.990 122.093 121.223 -0.200 0.000 2.079 70 L HA -0.224 4.113 4.340 -0.004 0.000 0.210 70 L C 2.800 179.677 176.870 0.012 0.000 1.081 70 L CA 1.960 56.698 54.840 -0.168 0.000 0.752 70 L CB -0.703 41.109 42.059 -0.411 0.000 0.896 70 L HN 0.352 nan 8.230 nan 0.000 0.433 71 E N 0.685 120.845 120.200 -0.066 0.000 2.106 71 E HA -0.241 4.106 4.350 -0.004 0.000 0.192 71 E C 1.808 178.456 176.600 0.079 0.000 0.984 71 E CA 1.297 57.769 56.400 0.120 0.000 0.806 71 E CB -0.181 29.535 29.700 0.026 0.000 0.750 71 E HN 0.510 nan 8.360 nan 0.000 0.458 72 E N 0.397 120.611 120.200 0.023 0.000 2.204 72 E HA -0.145 4.203 4.350 -0.004 0.000 0.194 72 E C 1.486 178.105 176.600 0.032 0.000 0.989 72 E CA 1.033 57.447 56.400 0.023 0.000 0.824 72 E CB 0.068 29.774 29.700 0.010 0.000 0.756 72 E HN 0.439 nan 8.360 nan 0.000 0.477 73 Q N 0.255 120.080 119.800 0.042 0.000 2.204 73 Q HA 0.147 4.484 4.340 -0.004 0.000 0.209 73 Q C -0.296 175.734 176.000 0.051 0.000 0.861 73 Q CA -0.354 55.475 55.803 0.044 0.000 0.971 73 Q CB 0.517 29.284 28.738 0.048 0.000 1.095 73 Q HN 0.081 nan 8.270 nan 0.000 0.486 74 L N 0.011 121.270 121.223 0.060 0.000 2.431 74 L HA 0.669 5.007 4.340 -0.004 0.000 0.260 74 L C 0.485 177.363 176.870 0.013 0.000 1.098 74 L CA 1.091 55.957 54.840 0.044 0.000 0.800 74 L CB 0.774 42.867 42.059 0.057 0.000 1.210 74 L HN 0.280 nan 8.230 nan 0.000 0.465 75 G N 1.631 110.423 108.800 -0.012 0.000 2.758 75 G HA2 -0.099 3.859 3.960 -0.004 0.000 0.686 75 G HA3 -0.099 3.859 3.960 -0.004 0.000 0.686 75 G C -2.793 172.103 174.900 -0.007 0.000 1.389 75 G CA -0.650 44.440 45.100 -0.017 0.000 0.845 75 G HN 0.662 nan 8.290 nan 0.000 0.572 76 P HA 0.565 nan 4.420 nan 0.000 0.271 76 P C -0.381 176.904 177.300 -0.026 0.000 1.216 76 P CA -0.305 62.786 63.100 -0.015 0.000 0.771 76 P CB 1.677 33.371 31.700 -0.010 0.000 0.864 77 V N 1.772 121.667 119.914 -0.032 0.000 3.147 77 V HA 0.582 4.699 4.120 -0.004 0.000 0.299 77 V C -0.849 175.219 176.094 -0.042 0.000 1.302 77 V CA -1.047 61.224 62.300 -0.047 0.000 1.015 77 V CB 2.317 34.095 31.823 -0.075 0.000 1.086 77 V HN 0.714 nan 8.190 nan 0.000 0.437 78 A N 2.504 125.298 122.820 -0.044 0.000 2.488 78 A HA 0.303 4.620 4.320 -0.004 0.000 0.249 78 A C 1.095 178.653 177.584 -0.043 0.000 1.083 78 A CA 0.834 52.848 52.037 -0.038 0.000 0.768 78 A CB 0.169 19.148 19.000 -0.035 0.000 1.017 78 A HN 1.072 nan 8.150 nan 0.000 0.496 79 E N 1.445 121.627 120.200 -0.031 0.000 2.086 79 E HA -0.247 4.100 4.350 -0.004 0.000 0.200 79 E C 1.301 177.883 176.600 -0.030 0.000 1.012 79 E CA 1.879 58.263 56.400 -0.027 0.000 0.812 79 E CB -0.001 29.689 29.700 -0.017 0.000 0.743 79 E HN 0.773 nan 8.360 nan 0.000 0.453 80 E N -0.275 119.907 120.200 -0.029 0.000 2.097 80 E HA -0.214 4.133 4.350 -0.004 0.000 0.196 80 E C 2.169 178.745 176.600 -0.039 0.000 1.000 80 E CA 1.712 58.096 56.400 -0.028 0.000 0.804 80 E CB -0.702 28.983 29.700 -0.025 0.000 0.740 80 E HN 0.286 nan 8.360 nan 0.000 0.454 81 T N 0.140 114.661 114.554 -0.055 0.000 2.942 81 T HA -0.078 4.269 4.350 -0.004 0.000 0.265 81 T C 1.922 176.547 174.700 -0.124 0.000 1.062 81 T CA 1.085 63.136 62.100 -0.081 0.000 1.139 81 T CB 0.101 68.914 68.868 -0.091 0.000 0.883 81 T HN 0.089 nan 8.240 nan 0.000 0.468 82 R N 0.195 120.621 120.500 -0.122 0.000 2.075 82 R HA 0.063 4.400 4.340 -0.004 0.000 0.232 82 R C 2.580 178.851 176.300 -0.047 0.000 1.126 82 R CA 1.348 57.357 56.100 -0.150 0.000 0.963 82 R CB -0.573 29.679 30.300 -0.080 0.000 0.858 82 R HN 0.382 nan 8.270 nan 0.000 0.435 83 A N 1.304 124.110 122.820 -0.022 0.000 1.873 83 A HA -0.238 4.079 4.320 -0.004 0.000 0.218 83 A C 2.251 179.839 177.584 0.007 0.000 1.193 83 A CA 1.726 53.764 52.037 0.002 0.000 0.629 83 A CB -0.669 18.327 19.000 -0.007 0.000 0.826 83 A HN 0.413 nan 8.150 nan 0.000 0.447 84 R N -0.563 119.928 120.500 -0.015 0.000 2.066 84 R HA -0.022 4.316 4.340 -0.004 0.000 0.232 84 R C 2.113 178.414 176.300 0.002 0.000 1.131 84 R CA 1.414 57.507 56.100 -0.011 0.000 0.955 84 R CB -0.408 29.877 30.300 -0.025 0.000 0.851 84 R HN 0.546 nan 8.270 nan 0.000 0.432 85 L N -0.428 120.775 121.223 -0.032 0.000 2.127 85 L HA -0.134 4.203 4.340 -0.004 0.000 0.211 85 L C 2.483 179.490 176.870 0.229 0.000 1.089 85 L CA 1.427 56.271 54.840 0.006 0.000 0.757 85 L CB -0.656 41.232 42.059 -0.285 0.000 0.899 85 L HN 0.454 nan 8.230 nan 0.000 0.434 86 G N -0.551 108.400 108.800 0.251 0.000 2.394 86 G HA2 -0.181 3.776 3.960 -0.004 0.000 0.215 86 G HA3 -0.181 3.776 3.960 -0.004 0.000 0.215 86 G C 1.685 176.627 174.900 0.070 0.000 1.165 86 G CA 0.156 45.392 45.100 0.226 0.000 0.784 86 G HN 0.089 nan 8.290 nan 0.000 0.535 87 K N 0.755 121.182 120.400 0.046 0.000 2.020 87 K HA -0.103 4.214 4.320 -0.004 0.000 0.212 87 K C 2.348 178.953 176.600 0.007 0.000 1.050 87 K CA 1.443 57.739 56.287 0.014 0.000 0.929 87 K CB -0.431 32.075 32.500 0.009 0.000 0.714 87 K HN 0.470 nan 8.250 nan 0.000 0.443 88 E N 0.111 120.323 120.200 0.021 0.000 2.046 88 E HA -0.095 4.252 4.350 -0.004 0.000 0.190 88 E C 2.107 178.706 176.600 -0.002 0.000 0.982 88 E CA 0.732 57.140 56.400 0.014 0.000 0.800 88 E CB 0.018 29.733 29.700 0.025 0.000 0.756 88 E HN -0.056 nan 8.360 nan 0.000 0.449 89 V N 1.632 121.547 119.914 0.002 0.000 2.282 89 V HA -0.336 3.782 4.120 -0.004 0.000 0.249 89 V C 2.545 178.585 176.094 -0.091 0.000 1.057 89 V CA 2.301 64.561 62.300 -0.066 0.000 1.032 89 V CB -0.564 31.186 31.823 -0.122 0.000 0.645 89 V HN 0.288 nan 8.190 nan 0.000 0.447 90 Q N 0.848 120.607 119.800 -0.069 0.000 2.084 90 Q HA -0.138 4.200 4.340 -0.004 0.000 0.202 90 Q C 2.056 178.020 176.000 -0.060 0.000 0.978 90 Q CA 2.484 58.244 55.803 -0.073 0.000 0.844 90 Q CB -0.662 28.045 28.738 -0.052 0.000 0.898 90 Q HN 0.550 nan 8.270 nan 0.000 0.426 91 A N 0.533 123.329 122.820 -0.039 0.000 1.902 91 A HA 0.001 4.318 4.320 -0.004 0.000 0.217 91 A C 2.339 179.903 177.584 -0.033 0.000 1.181 91 A CA 1.962 53.982 52.037 -0.028 0.000 0.623 91 A CB -1.220 17.772 19.000 -0.014 0.000 0.818 91 A HN 0.599 nan 8.150 nan 0.000 0.443 92 A N -1.071 121.725 122.820 -0.041 0.000 1.929 92 A HA -0.162 4.156 4.320 -0.004 0.000 0.216 92 A C 2.174 179.716 177.584 -0.070 0.000 1.176 92 A CA 1.615 53.627 52.037 -0.042 0.000 0.628 92 A CB -0.530 18.447 19.000 -0.037 0.000 0.816 92 A HN 0.642 nan 8.150 nan 0.000 0.444 93 Q N -0.483 119.251 119.800 -0.110 0.000 2.124 93 Q HA -0.159 4.179 4.340 -0.004 0.000 0.202 93 Q C 2.176 178.119 176.000 -0.095 0.000 0.977 93 Q CA 1.549 57.267 55.803 -0.142 0.000 0.850 93 Q CB -0.296 28.339 28.738 -0.172 0.000 0.901 93 Q HN 0.625 nan 8.270 nan 0.000 0.429 94 A N 0.726 123.505 122.820 -0.068 0.000 1.898 94 A HA -0.146 4.171 4.320 -0.004 0.000 0.216 94 A C 2.034 179.599 177.584 -0.032 0.000 1.181 94 A CA 1.193 53.201 52.037 -0.048 0.000 0.620 94 A CB -0.398 18.580 19.000 -0.036 0.000 0.819 94 A HN 0.311 nan 8.150 nan 0.000 0.442 95 R N -1.218 119.268 120.500 -0.023 0.000 2.096 95 R HA -0.105 4.233 4.340 -0.004 0.000 0.235 95 R C 2.088 178.388 176.300 0.001 0.000 1.127 95 R CA 1.422 57.520 56.100 -0.003 0.000 0.968 95 R CB -0.472 29.832 30.300 0.006 0.000 0.861 95 R HN 0.489 nan 8.270 nan 0.000 0.440 96 L N 0.130 121.345 121.223 -0.014 0.000 2.046 96 L HA -0.041 4.296 4.340 -0.004 0.000 0.208 96 L C 2.127 178.977 176.870 -0.034 0.000 1.077 96 L CA 2.095 56.931 54.840 -0.008 0.000 0.747 96 L CB -0.845 41.205 42.059 -0.017 0.000 0.896 96 L HN 0.182 nan 8.230 nan 0.000 0.432 97 G N -1.273 107.494 108.800 -0.054 0.000 2.402 97 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.216 97 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.216 97 G C 1.616 176.495 174.900 -0.036 0.000 1.162 97 G CA 0.714 45.776 45.100 -0.064 0.000 0.777 97 G HN 0.614 nan 8.290 nan 0.000 0.539 98 A N 1.140 123.951 122.820 -0.015 0.000 1.908 98 A HA -0.087 4.231 4.320 -0.004 0.000 0.218 98 A C 2.096 179.693 177.584 0.022 0.000 1.181 98 A CA 2.163 54.202 52.037 0.003 0.000 0.627 98 A CB -0.393 18.612 19.000 0.009 0.000 0.818 98 A HN 0.290 nan 8.150 nan 0.000 0.445 99 D N -0.486 119.933 120.400 0.032 0.000 2.097 99 D HA -0.112 4.526 4.640 -0.004 0.000 0.197 99 D C 2.044 178.397 176.300 0.089 0.000 0.984 99 D CA 1.359 55.400 54.000 0.069 0.000 0.826 99 D CB -0.388 40.467 40.800 0.092 0.000 0.973 99 D HN 0.484 nan 8.370 nan 0.000 0.460 100 M N 0.527 120.153 119.600 0.043 0.000 2.108 100 M HA -0.159 4.319 4.480 -0.004 0.000 0.261 100 M C 2.062 178.406 176.300 0.073 0.000 1.066 100 M CA 1.365 56.682 55.300 0.029 0.000 1.107 100 M CB -0.201 32.251 32.600 -0.247 0.000 1.356 100 M HN -0.002 nan 8.290 nan 0.000 0.406 101 E N 0.269 120.485 120.200 0.026 0.000 2.077 101 E HA -0.221 4.127 4.350 -0.004 0.000 0.193 101 E C 1.530 178.153 176.600 0.038 0.000 0.989 101 E CA 1.478 57.895 56.400 0.030 0.000 0.800 101 E CB -0.118 29.589 29.700 0.011 0.000 0.746 101 E HN 0.469 nan 8.360 nan 0.000 0.452 102 D N 0.341 120.763 120.400 0.038 0.000 2.097 102 D HA -0.138 4.500 4.640 -0.004 0.000 0.195 102 D C 1.925 178.229 176.300 0.007 0.000 0.989 102 D CA 0.850 54.860 54.000 0.017 0.000 0.827 102 D CB -0.001 40.815 40.800 0.028 0.000 0.966 102 D HN 0.018 nan 8.370 nan 0.000 0.456 103 L N 0.255 121.516 121.223 0.064 0.000 1.956 103 L HA -0.234 4.104 4.340 -0.004 0.000 0.216 103 L C 2.664 179.572 176.870 0.063 0.000 1.073 103 L CA 1.387 56.273 54.840 0.077 0.000 0.762 103 L CB -0.613 41.565 42.059 0.199 0.000 0.889 103 L HN 0.054 nan 8.230 nan 0.000 0.433 104 R N 0.268 120.834 120.500 0.111 0.000 2.103 104 R HA -0.206 4.132 4.340 -0.004 0.000 0.242 104 R C 2.005 178.333 176.300 0.047 0.000 1.142 104 R CA 2.126 58.279 56.100 0.088 0.000 0.960 104 R CB -0.454 29.907 30.300 0.101 0.000 0.858 104 R HN 0.456 nan 8.270 nan 0.000 0.439 105 N N 0.440 119.158 118.700 0.030 0.000 2.171 105 N HA -0.143 4.594 4.740 -0.004 0.000 0.184 105 N C 1.787 177.296 175.510 -0.002 0.000 1.021 105 N CA 0.973 54.032 53.050 0.015 0.000 0.854 105 N CB -0.412 38.080 38.487 0.009 0.000 0.994 105 N HN 0.122 nan 8.380 nan 0.000 0.426 106 R N 1.129 121.605 120.500 -0.041 0.000 2.105 106 R HA 0.068 4.405 4.340 -0.004 0.000 0.239 106 R C 1.940 178.236 176.300 -0.006 0.000 1.135 106 R CA 0.973 57.027 56.100 -0.076 0.000 0.967 106 R CB -0.611 29.570 30.300 -0.197 0.000 0.861 106 R HN 0.233 nan 8.270 nan 0.000 0.442 107 L N -1.131 120.094 121.223 0.004 0.000 2.141 107 L HA 0.032 4.369 4.340 -0.004 0.000 0.209 107 L C 2.328 179.249 176.870 0.084 0.000 1.094 107 L CA 1.243 56.106 54.840 0.037 0.000 0.763 107 L CB -0.637 41.432 42.059 0.017 0.000 0.908 107 L HN 0.439 nan 8.230 nan 0.000 0.437 108 G N -0.898 107.937 108.800 0.059 0.000 2.403 108 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.216 108 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.216 108 G C 1.492 176.421 174.900 0.049 0.000 1.154 108 G CA 0.450 45.584 45.100 0.056 0.000 0.784 108 G HN 0.386 nan 8.290 nan 0.000 0.538 109 Q N -0.837 118.991 119.800 0.046 0.000 2.124 109 Q HA -0.182 4.155 4.340 -0.004 0.000 0.202 109 Q C 2.156 178.180 176.000 0.040 0.000 0.977 109 Q CA 1.317 57.142 55.803 0.037 0.000 0.850 109 Q CB -0.319 28.438 28.738 0.032 0.000 0.901 109 Q HN 0.586 nan 8.270 nan 0.000 0.429 110 Y N 0.915 121.191 120.300 -0.040 0.000 2.184 110 Y HA -0.165 4.383 4.550 -0.005 0.000 0.290 110 Y C 2.452 178.302 175.900 -0.084 0.000 1.129 110 Y CA 1.981 60.049 58.100 -0.054 0.000 1.144 110 Y CB -0.229 38.195 38.460 -0.060 0.000 0.995 110 Y HN 0.037 nan 8.280 nan 0.000 0.513 111 R N 0.510 120.976 120.500 -0.057 0.000 2.083 111 R HA -0.207 4.131 4.340 -0.004 0.000 0.237 111 R C 1.926 178.024 176.300 -0.337 0.000 1.137 111 R CA 2.208 58.164 56.100 -0.241 0.000 0.951 111 R CB -0.574 29.671 30.300 -0.092 0.000 0.851 111 R HN 0.550 nan 8.270 nan 0.000 0.434 112 N N -0.171 118.459 118.700 -0.117 0.000 2.120 112 N HA -0.170 4.567 4.740 -0.004 0.000 0.188 112 N C 1.580 177.049 175.510 -0.067 0.000 1.024 112 N CA 1.400 54.442 53.050 -0.012 0.000 0.852 112 N CB -0.023 38.483 38.487 0.031 0.000 1.003 112 N HN 0.378 nan 8.380 nan 0.000 0.424 113 E N 0.392 120.511 120.200 -0.135 0.000 2.085 113 E HA -0.150 4.198 4.350 -0.004 0.000 0.194 113 E C 1.996 178.470 176.600 -0.210 0.000 0.994 113 E CA 0.851 57.164 56.400 -0.144 0.000 0.801 113 E CB 0.097 29.706 29.700 -0.151 0.000 0.743 113 E HN 0.130 nan 8.360 nan 0.000 0.453 114 V N 0.989 120.671 119.914 -0.387 0.000 2.358 114 V HA -0.245 3.872 4.120 -0.004 0.000 0.246 114 V C 2.040 178.024 176.094 -0.184 0.000 1.047 114 V CA 1.731 63.818 62.300 -0.356 0.000 1.035 114 V CB -0.548 30.963 31.823 -0.521 0.000 0.658 114 V HN 0.345 nan 8.190 nan 0.000 0.452 115 H N 0.868 119.869 119.070 -0.116 0.000 2.352 115 H HA -0.142 4.412 4.556 -0.004 0.000 0.299 115 H C 2.653 177.948 175.328 -0.055 0.000 1.097 115 H CA 2.170 58.178 56.048 -0.067 0.000 1.311 115 H CB -0.922 28.810 29.762 -0.050 0.000 1.377 115 H HN 0.634 nan 8.280 nan 0.000 0.504 116 T N -1.470 113.126 114.554 0.070 0.000 2.869 116 T HA -0.167 4.181 4.350 -0.004 0.000 0.270 116 T C 1.688 176.390 174.700 0.003 0.000 1.082 116 T CA 1.412 63.526 62.100 0.022 0.000 1.123 116 T CB -0.299 68.571 68.868 0.003 0.000 0.856 116 T HN 0.246 nan 8.240 nan 0.000 0.499 117 M N 0.520 120.112 119.600 -0.014 0.000 2.404 117 M HA 0.471 4.948 4.480 -0.004 0.000 0.271 117 M C 0.023 176.319 176.300 -0.007 0.000 1.128 117 M CA -0.138 55.151 55.300 -0.019 0.000 0.982 117 M CB 0.071 32.645 32.600 -0.043 0.000 1.445 117 M HN 0.075 nan 8.290 nan 0.000 0.495 118 L N 1.041 122.275 121.223 0.019 0.000 3.717 118 L HA -0.277 4.060 4.340 -0.004 0.000 0.411 118 L C 0.774 177.662 176.870 0.030 0.000 1.233 118 L CA 0.489 55.350 54.840 0.034 0.000 0.917 118 L CB -2.603 39.466 42.059 0.016 0.000 1.902 118 L HN 0.763 nan 8.230 nan 0.000 0.894 119 G N -1.628 107.182 108.800 0.017 0.000 2.159 119 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.227 119 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.227 119 G C -0.023 174.860 174.900 -0.027 0.000 0.986 119 G CA 0.268 45.366 45.100 -0.003 0.000 0.651 119 G HN 0.403 nan 8.290 nan 0.000 0.523 120 Q N 0.686 120.466 119.800 -0.033 0.000 2.235 120 Q HA 0.777 5.114 4.340 -0.004 0.000 0.250 120 Q C 0.440 176.407 176.000 -0.055 0.000 0.909 120 Q CA 1.059 56.844 55.803 -0.030 0.000 0.910 120 Q CB 1.468 30.195 28.738 -0.019 0.000 1.223 120 Q HN 0.803 nan 8.270 nan 0.000 0.432 121 S N 0.507 116.189 115.700 -0.030 0.000 2.568 121 S HA 0.844 5.312 4.470 -0.004 0.000 0.302 121 S C -0.178 174.428 174.600 0.010 0.000 1.082 121 S CA -0.446 57.747 58.200 -0.012 0.000 1.009 121 S CB 1.027 64.266 63.200 0.066 0.000 1.069 121 S HN 0.593 nan 8.310 nan 0.000 0.500 122 T N -1.682 112.887 114.554 0.025 0.000 2.926 122 T HA 0.581 4.929 4.350 -0.004 0.000 0.289 122 T C 0.378 175.099 174.700 0.035 0.000 1.054 122 T CA -0.460 61.654 62.100 0.022 0.000 1.015 122 T CB 1.052 69.928 68.868 0.012 0.000 1.167 122 T HN 0.524 nan 8.240 nan 0.000 0.526 123 E N -0.048 120.164 120.200 0.019 0.000 2.150 123 E HA -0.119 4.228 4.350 -0.004 0.000 0.193 123 E C 1.923 178.533 176.600 0.017 0.000 0.985 123 E CA 0.932 57.340 56.400 0.013 0.000 0.814 123 E CB 0.061 29.763 29.700 0.003 0.000 0.752 123 E HN 0.827 nan 8.360 nan 0.000 0.466 124 E N 1.069 121.281 120.200 0.019 0.000 2.031 124 E HA -0.207 4.141 4.350 -0.004 0.000 0.193 124 E C 2.253 178.876 176.600 0.038 0.000 0.994 124 E CA 1.542 57.955 56.400 0.021 0.000 0.800 124 E CB -0.123 29.588 29.700 0.017 0.000 0.752 124 E HN 0.400 nan 8.360 nan 0.000 0.447 125 I N -1.944 118.662 120.570 0.061 0.000 2.617 125 I HA -0.101 4.066 4.170 -0.004 0.000 0.256 125 I C 2.372 178.574 176.117 0.141 0.000 1.167 125 I CA 0.599 61.961 61.300 0.104 0.000 1.469 125 I CB -0.295 37.769 38.000 0.106 0.000 1.098 125 I HN -0.072 nan 8.210 nan 0.000 0.436 126 R N 1.790 122.359 120.500 0.114 0.000 2.081 126 R HA -0.051 4.287 4.340 -0.004 0.000 0.235 126 R C 2.567 178.848 176.300 -0.032 0.000 1.131 126 R CA 1.601 57.709 56.100 0.014 0.000 0.960 126 R CB -0.492 29.810 30.300 0.003 0.000 0.856 126 R HN 0.540 nan 8.270 nan 0.000 0.436 127 A N 1.238 124.054 122.820 -0.006 0.000 1.898 127 A HA -0.153 4.165 4.320 -0.004 0.000 0.216 127 A C 2.142 179.725 177.584 -0.003 0.000 1.181 127 A CA 1.110 53.139 52.037 -0.014 0.000 0.620 127 A CB -0.324 18.671 19.000 -0.009 0.000 0.819 127 A HN 0.202 nan 8.150 nan 0.000 0.442 128 R N -1.178 119.335 120.500 0.022 0.000 2.081 128 R HA -0.103 4.234 4.340 -0.004 0.000 0.235 128 R C 2.109 178.443 176.300 0.058 0.000 1.131 128 R CA 1.389 57.514 56.100 0.041 0.000 0.960 128 R CB -0.543 29.797 30.300 0.066 0.000 0.856 128 R HN 0.479 nan 8.270 nan 0.000 0.436 129 L N 0.537 121.778 121.223 0.030 0.000 1.989 129 L HA -0.211 4.127 4.340 -0.004 0.000 0.211 129 L C 2.307 179.152 176.870 -0.042 0.000 1.071 129 L CA 2.014 56.840 54.840 -0.022 0.000 0.749 129 L CB -0.969 40.978 42.059 -0.187 0.000 0.890 129 L HN 0.073 nan 8.230 nan 0.000 0.431 130 S N -1.652 114.001 115.700 -0.078 0.000 2.372 130 S HA -0.264 4.204 4.470 -0.004 0.000 0.227 130 S C 1.948 176.529 174.600 -0.032 0.000 1.044 130 S CA 2.214 60.365 58.200 -0.081 0.000 1.050 130 S CB -0.556 62.594 63.200 -0.083 0.000 0.901 130 S HN 0.696 nan 8.310 nan 0.000 0.447 131 T N -0.171 114.379 114.554 -0.007 0.000 2.746 131 T HA -0.085 4.262 4.350 -0.004 0.000 0.267 131 T C 1.613 176.340 174.700 0.044 0.000 1.039 131 T CA 1.678 63.780 62.100 0.003 0.000 1.142 131 T CB -0.501 68.359 68.868 -0.012 0.000 0.866 131 T HN 0.680 nan 8.240 nan 0.000 0.444 132 H N 0.209 119.265 119.070 -0.022 0.000 2.357 132 H HA 0.125 4.679 4.556 -0.004 0.000 0.301 132 H C 2.169 177.490 175.328 -0.011 0.000 1.082 132 H CA 0.685 56.727 56.048 -0.008 0.000 1.342 132 H CB -0.076 29.686 29.762 -0.000 0.000 1.389 132 H HN 0.188 nan 8.280 nan 0.000 0.511 133 L N 0.150 121.437 121.223 0.107 0.000 2.079 133 L HA -0.210 4.127 4.340 -0.004 0.000 0.210 133 L C 2.696 179.587 176.870 0.036 0.000 1.081 133 L CA 1.381 56.236 54.840 0.026 0.000 0.752 133 L CB -0.328 41.696 42.059 -0.058 0.000 0.896 133 L HN 0.296 nan 8.230 nan 0.000 0.433 134 R N 0.558 121.075 120.500 0.028 0.000 2.073 134 R HA -0.173 4.164 4.340 -0.004 0.000 0.229 134 R C 2.440 178.775 176.300 0.059 0.000 1.120 134 R CA 1.288 57.400 56.100 0.021 0.000 0.967 134 R CB -0.085 30.217 30.300 0.003 0.000 0.862 134 R HN 0.145 nan 8.270 nan 0.000 0.436 135 K N 0.287 120.732 120.400 0.075 0.000 2.097 135 K HA -0.139 4.179 4.320 -0.004 0.000 0.205 135 K C 1.922 178.595 176.600 0.122 0.000 1.050 135 K CA 1.634 57.970 56.287 0.083 0.000 0.938 135 K CB -0.024 32.508 32.500 0.053 0.000 0.718 135 K HN 0.259 nan 8.250 nan 0.000 0.442 136 M N 0.135 119.830 119.600 0.159 0.000 2.254 136 M HA -0.074 4.403 4.480 -0.004 0.000 0.265 136 M C 2.147 178.541 176.300 0.157 0.000 1.066 136 M CA 1.211 56.605 55.300 0.156 0.000 1.123 136 M CB -0.064 32.621 32.600 0.142 0.000 1.388 136 M HN 0.082 nan 8.290 nan 0.000 0.425 137 R N 0.421 121.007 120.500 0.142 0.000 2.081 137 R HA -0.114 4.223 4.340 -0.004 0.000 0.235 137 R C 2.093 178.533 176.300 0.233 0.000 1.131 137 R CA 1.220 57.431 56.100 0.184 0.000 0.960 137 R CB -0.314 30.045 30.300 0.098 0.000 0.856 137 R HN 0.424 nan 8.270 nan 0.000 0.436 138 K N 0.295 120.798 120.400 0.171 0.000 2.057 138 K HA -0.136 4.181 4.320 -0.004 0.000 0.206 138 K C 2.208 178.890 176.600 0.137 0.000 1.050 138 K CA 0.914 57.295 56.287 0.155 0.000 0.935 138 K CB -0.170 32.397 32.500 0.112 0.000 0.715 138 K HN 0.093 nan 8.250 nan 0.000 0.439 139 R N 1.315 121.891 120.500 0.127 0.000 2.091 139 R HA -0.158 4.179 4.340 -0.004 0.000 0.238 139 R C 2.362 178.740 176.300 0.130 0.000 1.136 139 R CA 1.186 57.354 56.100 0.113 0.000 0.959 139 R CB -0.276 30.088 30.300 0.107 0.000 0.856 139 R HN 0.118 nan 8.270 nan 0.000 0.437 140 L N 0.659 121.985 121.223 0.171 0.000 2.083 140 L HA -0.127 4.210 4.340 -0.004 0.000 0.209 140 L C 2.175 179.151 176.870 0.176 0.000 1.083 140 L CA 1.658 56.615 54.840 0.196 0.000 0.752 140 L CB -0.158 42.077 42.059 0.294 0.000 0.899 140 L HN 0.248 nan 8.230 nan 0.000 0.433 141 M N -1.034 118.670 119.600 0.174 0.000 2.117 141 M HA -0.215 4.263 4.480 -0.004 0.000 0.262 141 M C 2.467 178.811 176.300 0.073 0.000 1.065 141 M CA 1.892 57.247 55.300 0.093 0.000 1.114 141 M CB -0.503 32.148 32.600 0.086 0.000 1.361 141 M HN 0.209 nan 8.290 nan 0.000 0.408 142 R N 0.504 121.054 120.500 0.083 0.000 2.081 142 R HA -0.171 4.167 4.340 -0.004 0.000 0.235 142 R C 1.277 177.621 176.300 0.073 0.000 1.131 142 R CA 1.841 57.982 56.100 0.069 0.000 0.960 142 R CB -0.151 30.189 30.300 0.067 0.000 0.856 142 R HN 0.317 nan 8.270 nan 0.000 0.436 143 D N -0.098 120.353 120.400 0.085 0.000 2.234 143 D HA -0.017 4.621 4.640 -0.004 0.000 0.205 143 D C 1.591 177.952 176.300 0.101 0.000 0.962 143 D CA 1.125 55.173 54.000 0.079 0.000 0.855 143 D CB 0.018 40.861 40.800 0.071 0.000 0.951 143 D HN 0.357 nan 8.370 nan 0.000 0.500 144 A N 1.029 123.930 122.820 0.135 0.000 1.929 144 A HA -0.149 4.168 4.320 -0.004 0.000 0.216 144 A C 2.022 179.739 177.584 0.221 0.000 1.176 144 A CA 1.075 53.246 52.037 0.223 0.000 0.628 144 A CB -0.356 18.766 19.000 0.204 0.000 0.816 144 A HN 0.147 nan 8.150 nan 0.000 0.444 145 E N -0.026 120.247 120.200 0.122 0.000 2.077 145 E HA -0.194 4.154 4.350 -0.004 0.000 0.193 145 E C 1.411 178.075 176.600 0.107 0.000 0.989 145 E CA 1.199 57.657 56.400 0.097 0.000 0.800 145 E CB -0.225 29.507 29.700 0.052 0.000 0.746 145 E HN 0.512 nan 8.360 nan 0.000 0.452 146 D N 0.783 121.237 120.400 0.090 0.000 2.117 146 D HA -0.154 4.484 4.640 -0.004 0.000 0.197 146 D C 1.920 178.266 176.300 0.076 0.000 0.987 146 D CA 0.585 54.629 54.000 0.072 0.000 0.829 146 D CB -0.263 40.569 40.800 0.053 0.000 0.961 146 D HN 0.045 nan 8.370 nan 0.000 0.460 147 L N 0.852 122.124 121.223 0.082 0.000 2.012 147 L HA -0.196 4.141 4.340 -0.004 0.000 0.210 147 L C 2.207 179.156 176.870 0.132 0.000 1.073 147 L CA 1.828 56.689 54.840 0.036 0.000 0.748 147 L CB -0.711 41.296 42.059 -0.087 0.000 0.891 147 L HN 0.022 nan 8.230 nan 0.000 0.431 148 Q N -0.451 119.539 119.800 0.318 0.000 2.135 148 Q HA -0.302 4.035 4.340 -0.004 0.000 0.204 148 Q C 2.353 178.485 176.000 0.220 0.000 0.981 148 Q CA 2.248 58.284 55.803 0.387 0.000 0.856 148 Q CB -0.196 28.729 28.738 0.312 0.000 0.902 148 Q HN 0.605 nan 8.270 nan 0.000 0.425 149 K N -0.319 120.169 120.400 0.147 0.000 2.057 149 K HA -0.156 4.162 4.320 -0.004 0.000 0.206 149 K C 2.058 178.713 176.600 0.091 0.000 1.050 149 K CA 0.878 57.227 56.287 0.104 0.000 0.935 149 K CB 0.052 32.597 32.500 0.076 0.000 0.715 149 K HN 0.103 nan 8.250 nan 0.000 0.439 150 R N 0.925 121.469 120.500 0.074 0.000 2.103 150 R HA -0.132 4.205 4.340 -0.004 0.000 0.242 150 R C 2.395 178.737 176.300 0.071 0.000 1.142 150 R CA 1.184 57.318 56.100 0.057 0.000 0.960 150 R CB -0.969 29.344 30.300 0.023 0.000 0.858 150 R HN 0.319 nan 8.270 nan 0.000 0.439 151 L N 0.163 121.422 121.223 0.060 0.000 2.056 151 L HA -0.088 4.250 4.340 -0.004 0.000 0.207 151 L C 2.672 179.610 176.870 0.113 0.000 1.078 151 L CA 1.277 56.138 54.840 0.036 0.000 0.749 151 L CB -0.646 41.469 42.059 0.094 0.000 0.901 151 L HN 0.141 nan 8.230 nan 0.000 0.433 152 A N -0.317 122.593 122.820 0.152 0.000 1.902 152 A HA -0.165 4.152 4.320 -0.004 0.000 0.217 152 A C 2.367 180.017 177.584 0.110 0.000 1.181 152 A CA 1.870 53.992 52.037 0.142 0.000 0.623 152 A CB -0.886 18.192 19.000 0.130 0.000 0.818 152 A HN 0.176 nan 8.150 nan 0.000 0.443 153 V N -1.624 118.347 119.914 0.095 0.000 2.295 153 V HA -0.273 3.844 4.120 -0.004 0.000 0.246 153 V C 2.345 178.480 176.094 0.069 0.000 1.049 153 V CA 2.179 64.517 62.300 0.064 0.000 1.024 153 V CB -0.905 30.946 31.823 0.047 0.000 0.648 153 V HN 0.690 nan 8.190 nan 0.000 0.447 154 Y N 1.225 121.508 120.300 -0.028 0.000 2.224 154 Y HA -0.121 4.427 4.550 -0.004 0.000 0.289 154 Y C 1.665 177.535 175.900 -0.051 0.000 1.146 154 Y CA 1.258 59.326 58.100 -0.055 0.000 1.182 154 Y CB -0.123 38.277 38.460 -0.099 0.000 0.983 154 Y HN 0.134 nan 8.280 nan 0.000 0.524 155 K N 1.100 121.615 120.400 0.192 0.000 2.395 155 K HA 0.353 4.671 4.320 -0.004 0.000 0.283 155 K C -0.455 176.193 176.600 0.079 0.000 1.068 155 K CA 0.512 56.878 56.287 0.131 0.000 1.039 155 K CB -0.259 32.316 32.500 0.126 0.000 0.924 155 K HN 0.397 nan 8.250 nan 0.000 0.468 156 A N 2.996 125.847 122.820 0.052 0.000 5.729 156 A HA 0.627 4.944 4.320 -0.004 0.000 0.182 156 A C 0.537 178.118 177.584 -0.006 0.000 0.904 156 A CA -0.020 52.021 52.037 0.006 0.000 0.822 156 A CB -0.583 18.391 19.000 -0.044 0.000 2.141 156 A HN 0.926 nan 8.150 nan 0.000 1.054 157 G N -1.116 107.661 108.800 -0.039 0.000 4.257 157 G HA2 0.313 4.270 3.960 -0.004 0.000 0.270 157 G HA3 0.313 4.270 3.960 -0.004 0.000 0.270 157 G C 1.147 176.035 174.900 -0.021 0.000 1.717 157 G CA 1.469 46.546 45.100 -0.039 0.000 1.170 157 G HN 2.504 nan 8.290 nan 0.000 0.642 166 V N 1.423 121.349 119.914 0.019 0.000 2.358 166 V HA -0.029 4.088 4.120 -0.004 0.000 0.246 166 V C 2.511 178.614 176.094 0.014 0.000 1.047 166 V CA 3.359 65.669 62.300 0.017 0.000 1.035 166 V CB -0.152 31.680 31.823 0.016 0.000 0.658 166 V HN 0.366 nan 8.190 nan 0.000 0.452 167 S N -0.160 115.547 115.700 0.012 0.000 2.372 167 S HA -0.275 4.192 4.470 -0.004 0.000 0.227 167 S C 2.154 176.761 174.600 0.011 0.000 1.044 167 S CA 2.145 60.351 58.200 0.011 0.000 1.050 167 S CB -0.685 62.520 63.200 0.009 0.000 0.901 167 S HN 0.950 nan 8.310 nan 0.000 0.447 168 A N 0.868 123.695 122.820 0.013 0.000 1.902 168 A HA -0.043 4.274 4.320 -0.004 0.000 0.217 168 A C 2.106 179.698 177.584 0.014 0.000 1.181 168 A CA 1.521 53.566 52.037 0.013 0.000 0.623 168 A CB -0.724 18.285 19.000 0.015 0.000 0.818 168 A HN 0.592 nan 8.150 nan 0.000 0.443 169 I N -1.047 119.533 120.570 0.016 0.000 2.226 169 I HA -0.270 3.897 4.170 -0.004 0.000 0.245 169 I C 2.808 178.933 176.117 0.014 0.000 1.100 169 I CA 1.375 62.685 61.300 0.017 0.000 1.374 169 I CB -0.280 37.732 38.000 0.020 0.000 1.057 169 I HN 0.298 nan 8.210 nan 0.000 0.413 170 R N 0.492 120.999 120.500 0.013 0.000 2.092 170 R HA -0.153 4.184 4.340 -0.004 0.000 0.231 170 R C 2.067 178.373 176.300 0.009 0.000 1.119 170 R CA 1.271 57.377 56.100 0.011 0.000 0.970 170 R CB -0.179 30.126 30.300 0.010 0.000 0.864 170 R HN 0.427 nan 8.270 nan 0.000 0.440 171 E N -0.107 120.099 120.200 0.009 0.000 2.274 171 E HA -0.143 4.204 4.350 -0.004 0.000 0.194 171 E C 1.962 178.567 176.600 0.008 0.000 0.996 171 E CA 0.443 56.848 56.400 0.008 0.000 0.840 171 E CB 0.062 29.766 29.700 0.008 0.000 0.772 171 E HN 0.196 nan 8.360 nan 0.000 0.491 172 R N 0.421 120.927 120.500 0.009 0.000 2.090 172 R HA -0.092 4.245 4.340 -0.004 0.000 0.228 172 R C 1.812 178.117 176.300 0.009 0.000 1.110 172 R CA 0.704 56.810 56.100 0.009 0.000 0.973 172 R CB 0.103 30.410 30.300 0.011 0.000 0.869 172 R HN 0.108 nan 8.270 nan 0.000 0.440 173 L N 0.162 121.391 121.223 0.009 0.000 2.179 173 L HA 0.173 4.510 4.340 -0.004 0.000 0.208 173 L C 1.357 178.232 176.870 0.008 0.000 1.096 173 L CA 1.657 56.502 54.840 0.009 0.000 0.779 173 L CB -0.915 41.150 42.059 0.010 0.000 0.922 173 L HN 0.477 nan 8.230 nan 0.000 0.443 174 G N -0.539 108.266 108.800 0.007 0.000 2.682 174 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.256 174 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.256 174 G C -2.030 172.874 174.900 0.006 0.000 1.333 174 G CA -0.439 44.665 45.100 0.006 0.000 0.904 174 G HN 0.236 nan 8.290 nan 0.000 0.569 175 P HA 0.337 nan 4.420 nan 0.000 0.261 175 P C -0.210 177.093 177.300 0.005 0.000 1.173 175 P CA -0.038 63.065 63.100 0.005 0.000 0.760 175 P CB 0.458 32.160 31.700 0.004 0.000 0.783 176 L N 5.428 126.654 121.223 0.004 0.000 2.280 176 L HA 0.349 4.686 4.340 -0.004 0.000 0.287 176 L C -0.310 176.562 176.870 0.004 0.000 1.023 176 L CA -0.235 54.608 54.840 0.004 0.000 0.819 176 L CB 1.162 43.224 42.059 0.004 0.000 1.212 176 L HN 0.143 nan 8.230 nan 0.000 0.420 177 V N 0.000 119.916 119.914 0.003 0.000 2.409 177 V HA 0.000 4.117 4.120 -0.004 0.000 0.244 177 V CA 0.000 62.302 62.300 0.003 0.000 1.235 177 V CB 0.000 31.825 31.823 0.003 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556