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 3ie5_1_A DATA FIRST_RESID -1 DATA SEQUENCE TXMAAYTIVK EEESPIAPHR LFKALVLERH QVLVKAQPHV FKSGEIIEGD DATA SEQUENCE GGVGTVTKIT FVDGHPLTYM LHKFDEIDAA NFYCKYTLFE GDVLRDNIEK DATA SEQUENCE VVYEVKLEAV GGGSKGKITV TYHPKPGCTV NEEEVKIGEK KAYEFYKQVE DATA SEQUENCE EYLAANPEVF A 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 T HA 0.000 nan 4.350 nan 0.000 0.228 -1 T C 0.000 174.716 174.700 0.027 0.000 1.109 -1 T CA 0.000 62.116 62.100 0.027 0.000 1.349 -1 T CB 0.000 68.877 68.868 0.016 0.000 0.612 2 A N 1.106 123.951 122.820 0.043 0.000 2.252 2 A HA 0.903 5.591 4.320 0.614 0.000 0.305 2 A C 0.533 178.145 177.584 0.048 0.000 1.097 2 A CA -0.040 52.022 52.037 0.041 0.000 0.849 2 A CB 0.558 19.575 19.000 0.028 0.000 1.142 2 A HN 0.455 nan 8.150 nan 0.000 0.499 3 A N -0.599 122.230 122.820 0.015 0.000 2.448 3 A HA 0.449 5.137 4.320 0.614 0.000 0.239 3 A C -0.639 176.963 177.584 0.030 0.000 1.080 3 A CA 0.341 52.343 52.037 -0.057 0.000 0.779 3 A CB -0.120 18.728 19.000 -0.253 0.000 1.026 3 A HN 1.354 nan 8.150 nan 0.000 0.499 4 Y N 0.356 120.596 120.300 -0.099 0.000 2.329 4 Y HA 0.509 5.420 4.550 0.602 0.000 0.328 4 Y C -0.323 175.576 175.900 -0.002 0.000 0.992 4 Y CA -0.148 57.925 58.100 -0.045 0.000 1.151 4 Y CB 1.811 40.240 38.460 -0.053 0.000 1.150 4 Y HN 0.637 nan 8.280 nan 0.000 0.450 5 T N 7.689 122.150 114.554 -0.154 0.000 2.829 5 T HA 0.650 5.368 4.350 0.614 0.000 0.280 5 T C -0.647 173.986 174.700 -0.112 0.000 0.999 5 T CA -0.595 61.466 62.100 -0.065 0.000 0.983 5 T CB 0.852 69.670 68.868 -0.083 0.000 0.968 5 T HN 0.588 nan 8.240 nan 0.000 0.446 6 I N -0.379 120.196 120.570 0.009 0.000 2.689 6 I HA 0.911 5.449 4.170 0.614 0.000 0.299 6 I C -1.195 174.930 176.117 0.013 0.000 1.059 6 I CA -1.298 60.004 61.300 0.003 0.000 1.055 6 I CB 1.981 40.030 38.000 0.081 0.000 1.243 6 I HN 0.244 nan 8.210 nan 0.000 0.425 7 V N 4.257 124.171 119.914 0.000 0.000 2.735 7 V HA 0.595 5.083 4.120 0.614 0.000 0.310 7 V C -0.326 175.773 176.094 0.008 0.000 1.061 7 V CA -0.628 61.679 62.300 0.010 0.000 0.913 7 V CB 2.065 33.890 31.823 0.003 0.000 1.005 7 V HN 0.739 nan 8.190 nan 0.000 0.428 8 K N 3.430 123.839 120.400 0.015 0.000 2.468 8 K HA 0.666 5.354 4.320 0.614 0.000 0.252 8 K C -1.269 175.333 176.600 0.004 0.000 0.932 8 K CA -0.715 55.571 56.287 -0.003 0.000 0.794 8 K CB 3.226 35.715 32.500 -0.018 0.000 1.241 8 K HN 0.695 nan 8.250 nan 0.000 0.428 9 E N 1.586 121.789 120.200 0.005 0.000 2.266 9 E HA 0.374 5.092 4.350 0.614 0.000 0.268 9 E C -1.276 175.343 176.600 0.031 0.000 0.879 9 E CA -0.687 55.727 56.400 0.023 0.000 0.762 9 E CB 2.929 32.648 29.700 0.030 0.000 1.199 9 E HN 0.528 nan 8.360 nan 0.000 0.422 10 E N 1.768 121.999 120.200 0.052 0.000 2.375 10 E HA 0.169 4.887 4.350 0.614 0.000 0.280 10 E C -1.364 175.306 176.600 0.116 0.000 0.972 10 E CA -0.424 56.034 56.400 0.097 0.000 0.782 10 E CB 1.744 31.536 29.700 0.154 0.000 1.229 10 E HN 0.382 nan 8.360 nan 0.000 0.439 11 E N 0.845 121.114 120.200 0.115 0.000 2.319 11 E HA 0.401 5.119 4.350 0.614 0.000 0.268 11 E C -0.985 175.692 176.600 0.129 0.000 1.050 11 E CA -0.474 55.989 56.400 0.105 0.000 0.878 11 E CB 1.913 31.657 29.700 0.073 0.000 1.066 11 E HN 0.222 nan 8.360 nan 0.000 0.406 12 S N 1.157 116.916 115.700 0.100 0.000 2.548 12 S HA 0.353 5.191 4.470 0.614 0.000 0.286 12 S C -2.189 172.425 174.600 0.023 0.000 1.098 12 S CA -1.718 56.523 58.200 0.069 0.000 0.930 12 S CB 1.314 64.562 63.200 0.080 0.000 1.070 12 S HN 0.292 nan 8.310 nan 0.000 0.480 13 P HA 0.140 nan 4.420 nan 0.000 0.241 13 P C 0.065 177.349 177.300 -0.027 0.000 1.191 13 P CA 0.195 63.289 63.100 -0.011 0.000 0.771 13 P CB -0.069 31.620 31.700 -0.018 0.000 0.929 14 I N 0.945 121.489 120.570 -0.043 0.000 2.474 14 I HA 0.224 4.762 4.170 0.614 0.000 0.287 14 I C 1.112 177.185 176.117 -0.074 0.000 1.048 14 I CA -1.563 59.697 61.300 -0.067 0.000 1.383 14 I CB 0.347 38.294 38.000 -0.088 0.000 1.412 14 I HN -0.098 nan 8.210 nan 0.000 0.531 15 A N 9.482 132.249 122.820 -0.088 0.000 2.483 15 A HA 0.294 4.982 4.320 0.614 0.000 0.238 15 A C -1.266 176.201 177.584 -0.194 0.000 1.070 15 A CA -0.765 51.223 52.037 -0.080 0.000 0.770 15 A CB -0.350 18.658 19.000 0.013 0.000 1.008 15 A HN 0.647 nan 8.150 nan 0.000 0.497 16 P HA -0.180 nan 4.420 nan 0.000 0.222 16 P C 0.989 177.910 177.300 -0.631 0.000 1.153 16 P CA 1.646 64.413 63.100 -0.555 0.000 0.798 16 P CB -0.244 30.870 31.700 -0.977 0.000 0.796 17 H N 0.770 119.596 119.070 -0.406 0.000 2.423 17 H HA 0.035 4.959 4.556 0.614 0.000 0.297 17 H C 1.720 177.063 175.328 0.026 0.000 1.075 17 H CA 0.905 56.936 56.048 -0.028 0.000 1.342 17 H CB -0.771 29.088 29.762 0.161 0.000 1.395 17 H HN 0.117 nan 8.280 nan 0.000 0.530 18 R N -0.162 119.991 120.500 -0.579 0.000 2.062 18 R HA 0.005 4.713 4.340 0.614 0.000 0.226 18 R C 2.510 178.749 176.300 -0.102 0.000 1.125 18 R CA 0.768 56.710 56.100 -0.265 0.000 0.966 18 R CB -0.148 29.998 30.300 -0.256 0.000 0.861 18 R HN 0.138 nan 8.270 nan 0.000 0.433 19 L N 0.320 121.472 121.223 -0.118 0.000 2.046 19 L HA -0.125 4.583 4.340 0.614 0.000 0.208 19 L C 1.999 178.866 176.870 -0.005 0.000 1.077 19 L CA 1.538 56.352 54.840 -0.043 0.000 0.747 19 L CB -0.625 41.416 42.059 -0.031 0.000 0.896 19 L HN 0.033 nan 8.230 nan 0.000 0.432 20 F N 0.185 120.041 119.950 -0.156 0.000 2.171 20 F HA -0.220 4.678 4.527 0.618 0.000 0.300 20 F C 2.358 178.062 175.800 -0.161 0.000 1.090 20 F CA 1.611 59.561 58.000 -0.083 0.000 1.293 20 F CB -0.135 38.907 39.000 0.070 0.000 1.013 20 F HN 0.028 nan 8.300 nan 0.000 0.486 21 K N -0.188 120.080 120.400 -0.221 0.000 2.057 21 K HA -0.117 4.571 4.320 0.614 0.000 0.207 21 K C 2.286 178.498 176.600 -0.647 0.000 1.049 21 K CA 1.232 57.152 56.287 -0.612 0.000 0.931 21 K CB -0.521 31.318 32.500 -1.102 0.000 0.714 21 K HN 0.311 nan 8.250 nan 0.000 0.440 22 A N 1.096 123.676 122.820 -0.401 0.000 1.930 22 A HA -0.066 4.623 4.320 0.614 0.000 0.217 22 A C 1.997 179.531 177.584 -0.082 0.000 1.175 22 A CA 1.144 53.151 52.037 -0.051 0.000 0.627 22 A CB -0.366 18.740 19.000 0.177 0.000 0.815 22 A HN 0.153 nan 8.150 nan 0.000 0.443 23 L N -1.341 119.811 121.223 -0.118 0.000 2.446 23 L HA 0.043 4.751 4.340 0.614 0.000 0.219 23 L C 1.585 178.324 176.870 -0.218 0.000 1.116 23 L CA 0.185 54.988 54.840 -0.062 0.000 0.844 23 L CB 0.247 42.327 42.059 0.034 0.000 0.970 23 L HN 0.252 nan 8.230 nan 0.000 0.457 24 V N -1.549 118.110 119.914 -0.425 0.000 3.668 24 V HA 0.022 4.510 4.120 0.614 0.000 0.199 24 V C 1.777 177.574 176.094 -0.494 0.000 1.241 24 V CA -0.066 61.869 62.300 -0.608 0.000 1.308 24 V CB 0.163 31.347 31.823 -1.065 0.000 1.411 24 V HN 0.047 nan 8.190 nan 0.000 0.535 25 L N 0.289 121.158 121.223 -0.589 0.000 2.056 25 L HA -0.012 4.696 4.340 0.614 0.000 0.207 25 L C 1.605 178.443 176.870 -0.052 0.000 1.078 25 L CA 1.410 56.054 54.840 -0.326 0.000 0.749 25 L CB -0.128 41.760 42.059 -0.285 0.000 0.901 25 L HN 0.410 nan 8.230 nan 0.000 0.433 26 E N -0.920 119.157 120.200 -0.204 0.000 2.789 26 E HA 0.071 4.789 4.350 0.614 0.000 0.208 26 E C 1.276 177.728 176.600 -0.247 0.000 0.988 26 E CA -0.141 56.119 56.400 -0.234 0.000 1.092 26 E CB 0.478 30.043 29.700 -0.226 0.000 1.066 26 E HN 0.219 nan 8.360 nan 0.000 0.465 27 R N 1.377 121.789 120.500 -0.147 0.000 2.105 27 R HA -0.155 4.553 4.340 0.614 0.000 0.239 27 R C 1.962 178.156 176.300 -0.177 0.000 1.135 27 R CA 1.487 57.510 56.100 -0.128 0.000 0.967 27 R CB -0.183 30.016 30.300 -0.168 0.000 0.861 27 R HN 0.378 nan 8.270 nan 0.000 0.442 28 H N -0.672 118.301 119.070 -0.161 0.000 2.489 28 H HA -0.058 4.863 4.556 0.608 0.000 0.293 28 H C 0.966 176.223 175.328 -0.117 0.000 1.066 28 H CA 0.972 56.912 56.048 -0.181 0.000 1.305 28 H CB -0.119 29.548 29.762 -0.159 0.000 1.386 28 H HN 0.383 nan 8.280 nan 0.000 0.551 29 Q N 0.538 120.009 119.800 -0.548 0.000 2.384 29 Q HA 0.132 4.840 4.340 0.614 0.000 0.207 29 Q C 1.915 177.825 176.000 -0.151 0.000 0.904 29 Q CA 0.454 56.079 55.803 -0.297 0.000 0.933 29 Q CB 0.963 29.529 28.738 -0.287 0.000 1.077 29 Q HN 0.305 nan 8.270 nan 0.000 0.522 30 V N 0.781 120.619 119.914 -0.127 0.000 3.431 30 V HA -0.088 4.400 4.120 0.614 0.000 0.253 30 V C 1.776 177.761 176.094 -0.182 0.000 1.184 30 V CA 0.478 62.702 62.300 -0.127 0.000 1.104 30 V CB 0.006 31.834 31.823 0.008 0.000 0.799 30 V HN 0.268 nan 8.190 nan 0.000 0.462 31 L N -0.572 120.564 121.223 -0.145 0.000 2.156 31 L HA 0.042 4.750 4.340 0.614 0.000 0.208 31 L C 2.192 179.040 176.870 -0.036 0.000 1.095 31 L CA 1.373 56.155 54.840 -0.096 0.000 0.770 31 L CB -2.011 39.696 42.059 -0.587 0.000 0.914 31 L HN 0.111 nan 8.230 nan 0.000 0.439 32 V N 0.206 120.075 119.914 -0.075 0.000 2.427 32 V HA -0.180 4.308 4.120 0.614 0.000 0.248 32 V C 2.678 178.733 176.094 -0.064 0.000 1.051 32 V CA 1.632 63.927 62.300 -0.008 0.000 1.048 32 V CB -0.726 31.085 31.823 -0.019 0.000 0.666 32 V HN 0.483 nan 8.190 nan 0.000 0.456 33 K N 0.476 120.764 120.400 -0.187 0.000 2.057 33 K HA -0.061 4.627 4.320 0.614 0.000 0.206 33 K C 2.240 178.562 176.600 -0.463 0.000 1.050 33 K CA 1.500 57.602 56.287 -0.309 0.000 0.935 33 K CB -0.306 31.933 32.500 -0.435 0.000 0.715 33 K HN 0.470 nan 8.250 nan 0.000 0.439 34 A N 0.752 123.241 122.820 -0.553 0.000 1.975 34 A HA -0.041 4.648 4.320 0.614 0.000 0.215 34 A C 0.933 178.498 177.584 -0.031 0.000 1.170 34 A CA 0.810 52.590 52.037 -0.429 0.000 0.656 34 A CB 0.231 18.969 19.000 -0.438 0.000 0.821 34 A HN 0.218 nan 8.150 nan 0.000 0.449 35 Q N -0.804 119.053 119.800 0.095 0.000 3.230 35 Q HA 0.163 4.871 4.340 0.614 0.000 0.303 35 Q C -2.305 173.774 176.000 0.132 0.000 0.884 35 Q CA -1.522 54.405 55.803 0.206 0.000 0.859 35 Q CB 1.525 30.436 28.738 0.289 0.000 1.432 35 Q HN 0.356 nan 8.270 nan 0.000 0.403 36 P HA -0.149 nan 4.420 nan 0.000 0.233 36 P C 0.814 178.179 177.300 0.108 0.000 1.167 36 P CA 1.055 64.221 63.100 0.111 0.000 0.770 36 P CB 0.037 31.797 31.700 0.100 0.000 0.837 37 H N -1.591 117.506 119.070 0.045 0.000 2.547 37 H HA 0.193 5.119 4.556 0.616 0.000 0.266 37 H C 1.024 176.367 175.328 0.026 0.000 0.988 37 H CA 0.285 56.355 56.048 0.037 0.000 1.147 37 H CB -0.696 29.090 29.762 0.040 0.000 1.365 37 H HN -0.026 nan 8.280 nan 0.000 0.589 38 V N -0.433 119.179 119.914 -0.504 0.000 3.090 38 V HA 0.149 4.638 4.120 0.614 0.000 0.237 38 V C -0.037 175.665 176.094 -0.652 0.000 1.209 38 V CA 0.258 62.224 62.300 -0.557 0.000 1.209 38 V CB 0.110 31.421 31.823 -0.854 0.000 0.971 38 V HN 0.023 nan 8.190 nan 0.000 0.477 39 F N 0.689 120.533 119.950 -0.177 0.000 2.436 39 F HA 0.491 5.386 4.527 0.613 0.000 0.340 39 F C 0.973 176.686 175.800 -0.146 0.000 1.113 39 F CA -0.699 57.147 58.000 -0.257 0.000 1.022 39 F CB 1.752 40.571 39.000 -0.301 0.000 1.128 39 F HN -0.188 nan 8.300 nan 0.000 0.466 40 K N 1.106 121.524 120.400 0.031 0.000 2.202 40 K HA 0.164 4.852 4.320 0.614 0.000 0.201 40 K C -0.077 176.532 176.600 0.014 0.000 1.051 40 K CA 0.779 57.081 56.287 0.024 0.000 0.977 40 K CB 0.381 32.895 32.500 0.023 0.000 0.792 40 K HN 0.709 nan 8.250 nan 0.000 0.469 41 S N -1.589 114.109 115.700 -0.003 0.000 2.588 41 S HA 0.671 5.509 4.470 0.614 0.000 0.269 41 S C -0.707 173.855 174.600 -0.062 0.000 1.157 41 S CA -0.700 57.486 58.200 -0.024 0.000 0.824 41 S CB 1.817 65.007 63.200 -0.016 0.000 1.126 41 S HN 0.169 nan 8.310 nan 0.000 0.464 42 G N 0.497 109.265 108.800 -0.053 0.000 2.740 42 G HA2 0.677 5.005 3.960 0.614 0.000 0.296 42 G HA3 0.677 5.005 3.960 0.614 0.000 0.296 42 G C -1.403 173.515 174.900 0.030 0.000 1.439 42 G CA -0.722 44.346 45.100 -0.053 0.000 1.066 42 G HN 1.029 nan 8.290 nan 0.000 0.527 43 E N 1.502 121.700 120.200 -0.003 0.000 2.412 43 E HA 0.470 5.188 4.350 0.614 0.000 0.279 43 E C -1.399 175.091 176.600 -0.184 0.000 0.984 43 E CA -1.059 55.334 56.400 -0.012 0.000 0.788 43 E CB 1.826 31.514 29.700 -0.020 0.000 1.277 43 E HN 0.339 nan 8.360 nan 0.000 0.455 44 I N 2.511 122.927 120.570 -0.258 0.000 2.416 44 I HA 0.151 4.689 4.170 0.614 0.000 0.288 44 I C 1.084 177.114 176.117 -0.145 0.000 1.051 44 I CA -0.247 60.880 61.300 -0.289 0.000 1.375 44 I CB 0.754 38.572 38.000 -0.303 0.000 1.407 44 I HN 0.595 nan 8.210 nan 0.000 0.516 45 I N 1.980 122.477 120.570 -0.122 0.000 4.070 45 I HA 0.419 4.957 4.170 0.614 0.000 0.328 45 I C 0.389 176.477 176.117 -0.049 0.000 1.298 45 I CA 0.119 61.379 61.300 -0.066 0.000 1.173 45 I CB 0.444 38.419 38.000 -0.042 0.000 1.051 45 I HN 0.550 nan 8.210 nan 0.000 0.409 46 E N 0.928 121.090 120.200 -0.064 0.000 2.354 46 E HA 0.540 5.258 4.350 0.614 0.000 0.283 46 E C -0.332 176.233 176.600 -0.059 0.000 0.938 46 E CA -0.078 56.295 56.400 -0.045 0.000 0.777 46 E CB 1.860 31.546 29.700 -0.024 0.000 1.222 46 E HN 0.426 nan 8.360 nan 0.000 0.423 47 G N 2.926 111.704 108.800 -0.036 0.000 2.631 47 G HA2 -0.158 4.171 3.960 0.614 0.000 0.504 47 G HA3 -0.158 4.171 3.960 0.614 0.000 0.504 47 G C -0.229 174.662 174.900 -0.015 0.000 1.306 47 G CA -0.015 45.072 45.100 -0.022 0.000 0.897 47 G HN 0.716 nan 8.290 nan 0.000 0.520 48 D N -1.037 119.371 120.400 0.013 0.000 2.431 48 D HA 0.457 5.466 4.640 0.614 0.000 0.213 48 D C 1.619 177.951 176.300 0.053 0.000 1.130 48 D CA 1.151 55.168 54.000 0.028 0.000 0.834 48 D CB 0.241 41.062 40.800 0.035 0.000 0.985 48 D HN 2.230 nan 8.370 nan 0.000 0.504 49 G N -0.899 107.943 108.800 0.070 0.000 2.259 49 G HA2 -0.122 4.206 3.960 0.614 0.000 0.217 49 G HA3 -0.122 4.206 3.960 0.614 0.000 0.217 49 G C 0.689 175.739 174.900 0.251 0.000 1.001 49 G CA -0.023 45.166 45.100 0.148 0.000 0.627 49 G HN 0.778 nan 8.290 nan 0.000 0.501 50 G N -0.435 108.480 108.800 0.191 0.000 2.736 50 G HA2 0.599 4.927 3.960 0.614 0.000 0.229 50 G HA3 0.599 4.927 3.960 0.614 0.000 0.229 50 G C 0.304 175.362 174.900 0.264 0.000 1.380 50 G CA 0.130 45.345 45.100 0.192 0.000 1.040 50 G HN 0.915 nan 8.290 nan 0.000 0.568 51 V N 0.792 120.815 119.914 0.181 0.000 2.644 51 V HA 0.356 4.844 4.120 0.614 0.000 0.305 51 V C 1.641 177.822 176.094 0.146 0.000 1.053 51 V CA 2.244 64.656 62.300 0.185 0.000 1.186 51 V CB 0.422 32.319 31.823 0.123 0.000 0.895 51 V HN 1.863 nan 8.190 nan 0.000 0.490 52 G N 3.669 112.555 108.800 0.144 0.000 2.213 52 G HA2 -0.231 4.097 3.960 0.614 0.000 0.236 52 G HA3 -0.231 4.097 3.960 0.614 0.000 0.236 52 G C 0.365 175.275 174.900 0.016 0.000 0.991 52 G CA 0.065 45.201 45.100 0.061 0.000 0.629 52 G HN 0.768 nan 8.290 nan 0.000 0.517 53 T N 1.337 115.902 114.554 0.018 0.000 2.928 53 T HA 0.441 5.159 4.350 0.614 0.000 0.305 53 T C 0.393 174.940 174.700 -0.255 0.000 1.035 53 T CA 0.395 62.415 62.100 -0.134 0.000 1.145 53 T CB 2.011 70.776 68.868 -0.171 0.000 0.963 53 T HN 0.507 nan 8.240 nan 0.000 0.545 54 V N 4.478 124.285 119.914 -0.178 0.000 2.459 54 V HA 0.554 5.042 4.120 0.614 0.000 0.295 54 V C 0.615 176.589 176.094 -0.200 0.000 1.029 54 V CA -0.889 61.350 62.300 -0.101 0.000 0.874 54 V CB 1.829 33.695 31.823 0.072 0.000 0.985 54 V HN 1.109 nan 8.190 nan 0.000 0.438 55 T N 1.648 116.062 114.554 -0.233 0.000 2.918 55 T HA 0.666 5.384 4.350 0.614 0.000 0.286 55 T C -0.684 173.948 174.700 -0.113 0.000 1.026 55 T CA -0.898 61.054 62.100 -0.245 0.000 1.031 55 T CB 2.035 70.696 68.868 -0.344 0.000 1.046 55 T HN 0.605 nan 8.240 nan 0.000 0.479 56 K N 2.010 122.354 120.400 -0.094 0.000 2.376 56 K HA 0.639 5.327 4.320 0.614 0.000 0.257 56 K C -1.399 175.173 176.600 -0.047 0.000 0.939 56 K CA -0.876 55.392 56.287 -0.031 0.000 0.809 56 K CB 1.070 33.562 32.500 -0.014 0.000 1.121 56 K HN 0.687 nan 8.250 nan 0.000 0.425 57 I N 2.786 123.331 120.570 -0.041 0.000 2.474 57 I HA 0.297 4.835 4.170 0.614 0.000 0.294 57 I C -0.586 175.487 176.117 -0.074 0.000 1.005 57 I CA -0.683 60.539 61.300 -0.130 0.000 1.113 57 I CB 2.445 40.282 38.000 -0.271 0.000 1.289 57 I HN 0.581 nan 8.210 nan 0.000 0.436 58 T N 5.380 119.882 114.554 -0.088 0.000 2.848 58 T HA 0.516 5.235 4.350 0.614 0.000 0.285 58 T C -0.453 174.197 174.700 -0.082 0.000 0.995 58 T CA -0.422 61.679 62.100 0.003 0.000 0.970 58 T CB 0.839 69.729 68.868 0.038 0.000 0.976 58 T HN 0.072 nan 8.240 nan 0.000 0.441 59 F N 1.920 121.867 119.950 -0.005 0.000 2.380 59 F HA 0.431 5.320 4.527 0.603 0.000 0.325 59 F C 1.184 176.929 175.800 -0.091 0.000 1.136 59 F CA -0.743 57.151 58.000 -0.177 0.000 1.171 59 F CB 0.600 39.360 39.000 -0.400 0.000 1.230 59 F HN 0.364 nan 8.300 nan 0.000 0.554 60 V N -0.830 119.128 119.914 0.074 0.000 3.237 60 V HA 0.110 4.598 4.120 0.614 0.000 0.305 60 V C -0.058 176.107 176.094 0.117 0.000 1.096 60 V CA -1.170 61.177 62.300 0.078 0.000 1.130 60 V CB 0.229 32.085 31.823 0.055 0.000 1.048 60 V HN 0.537 nan 8.190 nan 0.000 0.484 61 D N 1.781 122.231 120.400 0.084 0.000 2.443 61 D HA 0.417 5.425 4.640 0.614 0.000 0.239 61 D C 1.233 177.578 176.300 0.075 0.000 1.136 61 D CA 1.569 55.614 54.000 0.074 0.000 0.879 61 D CB 0.881 41.711 40.800 0.050 0.000 1.195 61 D HN 1.347 nan 8.370 nan 0.000 0.443 62 G N 1.218 110.054 108.800 0.061 0.000 2.268 62 G HA2 -0.264 4.064 3.960 0.614 0.000 0.240 62 G HA3 -0.264 4.064 3.960 0.614 0.000 0.240 62 G C 0.476 175.392 174.900 0.027 0.000 1.010 62 G CA 0.203 45.324 45.100 0.036 0.000 0.618 62 G HN 0.744 nan 8.290 nan 0.000 0.516 63 H N 2.750 121.805 119.070 -0.026 0.000 2.815 63 H HA 0.271 5.195 4.556 0.614 0.000 0.350 63 H C -0.956 174.300 175.328 -0.121 0.000 1.080 63 H CA -0.337 55.662 56.048 -0.082 0.000 1.433 63 H CB 1.586 31.301 29.762 -0.079 0.000 1.432 63 H HN 0.107 nan 8.280 nan 0.000 0.592 64 P HA -0.055 nan 4.420 nan 0.000 0.220 64 P C 0.313 177.577 177.300 -0.060 0.000 1.148 64 P CA 1.035 64.046 63.100 -0.149 0.000 0.803 64 P CB 0.381 31.935 31.700 -0.243 0.000 0.782 65 L N -2.018 119.210 121.223 0.008 0.000 2.358 65 L HA 0.288 4.996 4.340 0.614 0.000 0.268 65 L C 1.413 178.204 176.870 -0.133 0.000 1.032 65 L CA -0.341 54.322 54.840 -0.295 0.000 0.805 65 L CB 1.266 42.744 42.059 -0.969 0.000 1.253 65 L HN -0.240 nan 8.230 nan 0.000 0.452 66 T N -1.251 113.336 114.554 0.055 0.000 3.182 66 T HA 0.180 4.898 4.350 0.614 0.000 0.244 66 T C -0.819 174.179 174.700 0.496 0.000 0.981 66 T CA 0.328 62.592 62.100 0.273 0.000 1.182 66 T CB 0.430 69.450 68.868 0.254 0.000 1.043 66 T HN 0.609 nan 8.240 nan 0.000 0.424 67 Y N -0.367 120.071 120.300 0.230 0.000 2.656 67 Y HA 0.761 5.683 4.550 0.621 0.000 0.334 67 Y C -1.953 174.017 175.900 0.116 0.000 1.179 67 Y CA -1.708 56.493 58.100 0.168 0.000 1.050 67 Y CB 1.246 39.730 38.460 0.040 0.000 1.308 67 Y HN -0.082 nan 8.280 nan 0.000 0.456 68 M N 3.356 122.912 119.600 -0.072 0.000 2.433 68 M HA 0.542 5.390 4.480 0.614 0.000 0.290 68 M C -1.754 174.410 176.300 -0.227 0.000 1.173 68 M CA -0.636 54.492 55.300 -0.286 0.000 0.905 68 M CB 2.926 35.459 32.600 -0.111 0.000 1.692 68 M HN 0.600 nan 8.290 nan 0.000 0.462 69 L N 1.992 122.924 121.223 -0.484 0.000 2.329 69 L HA 0.604 5.313 4.340 0.614 0.000 0.279 69 L C -1.068 175.379 176.870 -0.706 0.000 1.014 69 L CA -0.794 53.739 54.840 -0.513 0.000 0.814 69 L CB 1.462 43.061 42.059 -0.767 0.000 1.257 69 L HN 0.689 nan 8.230 nan 0.000 0.424 70 H N 1.320 120.267 119.070 -0.206 0.000 2.679 70 H HA 0.516 5.391 4.556 0.532 0.000 0.367 70 H C -0.927 174.502 175.328 0.168 0.000 1.162 70 H CA -0.776 55.294 56.048 0.036 0.000 1.181 70 H CB 2.467 32.216 29.762 -0.021 0.000 1.693 70 H HN 0.365 nan 8.280 nan 0.000 0.538 71 K N 2.068 122.736 120.400 0.446 0.000 2.324 71 K HA 0.345 5.033 4.320 0.614 0.000 0.253 71 K C -1.311 175.459 176.600 0.283 0.000 0.932 71 K CA -0.745 55.672 56.287 0.217 0.000 0.799 71 K CB 0.995 33.581 32.500 0.143 0.000 1.154 71 K HN 0.273 nan 8.250 nan 0.000 0.425 72 F N 3.387 123.421 119.950 0.141 0.000 2.472 72 F HA 0.119 4.989 4.527 0.572 0.000 0.364 72 F C 1.141 177.008 175.800 0.111 0.000 1.090 72 F CA -0.597 57.478 58.000 0.124 0.000 1.188 72 F CB 0.852 39.883 39.000 0.052 0.000 1.105 72 F HN 0.630 nan 8.300 nan 0.000 0.536 73 D N 1.918 122.515 120.400 0.328 0.000 2.259 73 D HA 0.014 5.022 4.640 0.614 0.000 0.216 73 D C -0.025 176.380 176.300 0.174 0.000 0.961 73 D CA 0.913 55.033 54.000 0.200 0.000 0.878 73 D CB 0.554 41.452 40.800 0.163 0.000 1.009 73 D HN 0.551 nan 8.370 nan 0.000 0.490 74 E N 0.087 120.395 120.200 0.180 0.000 2.321 74 E HA 0.557 5.275 4.350 0.614 0.000 0.278 74 E C -0.905 175.781 176.600 0.142 0.000 0.902 74 E CA -0.383 56.127 56.400 0.183 0.000 0.758 74 E CB 3.043 32.914 29.700 0.284 0.000 1.213 74 E HN -0.084 nan 8.360 nan 0.000 0.426 75 I N 1.757 122.410 120.570 0.138 0.000 2.534 75 I HA 0.259 4.797 4.170 0.614 0.000 0.288 75 I C -1.242 174.972 176.117 0.162 0.000 1.077 75 I CA -0.624 60.752 61.300 0.126 0.000 1.051 75 I CB 1.957 39.975 38.000 0.030 0.000 1.234 75 I HN 0.396 nan 8.210 nan 0.000 0.425 76 D N 5.074 125.597 120.400 0.204 0.000 2.378 76 D HA 0.455 5.463 4.640 0.614 0.000 0.265 76 D C 0.582 176.830 176.300 -0.086 0.000 1.229 76 D CA -0.356 53.688 54.000 0.073 0.000 0.914 76 D CB 1.795 42.645 40.800 0.084 0.000 1.140 76 D HN 0.593 nan 8.370 nan 0.000 0.516 77 A N 2.853 125.617 122.820 -0.093 0.000 1.969 77 A HA 0.084 4.773 4.320 0.614 0.000 0.218 77 A C 2.085 179.331 177.584 -0.563 0.000 1.169 77 A CA 1.539 53.428 52.037 -0.246 0.000 0.635 77 A CB -0.288 18.733 19.000 0.035 0.000 0.810 77 A HN 0.561 nan 8.150 nan 0.000 0.445 78 A N -0.087 122.478 122.820 -0.426 0.000 1.969 78 A HA -0.122 4.566 4.320 0.614 0.000 0.218 78 A C 1.689 178.800 177.584 -0.788 0.000 1.169 78 A CA 1.469 53.185 52.037 -0.535 0.000 0.635 78 A CB -0.370 18.456 19.000 -0.289 0.000 0.810 78 A HN 0.508 nan 8.150 nan 0.000 0.445 79 N N -1.118 117.230 118.700 -0.586 0.000 2.270 79 N HA 0.132 5.240 4.740 0.614 0.000 0.198 79 N C -0.751 174.512 175.510 -0.413 0.000 1.117 79 N CA 0.001 52.780 53.050 -0.451 0.000 0.845 79 N CB 0.011 38.386 38.487 -0.186 0.000 0.980 79 N HN 0.282 nan 8.380 nan 0.000 0.486 80 F N 0.066 119.712 119.950 -0.507 0.000 3.027 80 F HA -0.276 4.615 4.527 0.607 0.000 0.276 80 F C -0.295 175.257 175.800 -0.413 0.000 0.967 80 F CA 0.147 57.551 58.000 -0.992 0.000 0.929 80 F CB -2.767 35.953 39.000 -0.466 0.000 0.873 80 F HN 0.122 nan 8.300 nan 0.000 0.787 81 Y N 0.340 120.513 120.300 -0.210 0.000 2.409 81 Y HA 0.656 5.593 4.550 0.646 0.000 0.343 81 Y C -0.674 175.437 175.900 0.352 0.000 0.973 81 Y CA -1.854 56.339 58.100 0.154 0.000 1.064 81 Y CB 1.889 40.378 38.460 0.048 0.000 1.207 81 Y HN 0.303 nan 8.280 nan 0.000 0.452 82 C N 7.425 126.442 119.300 -0.471 0.000 2.782 82 C HA 0.569 5.397 4.460 0.614 0.000 0.328 82 C C -1.639 173.027 174.990 -0.540 0.000 1.145 82 C CA -0.943 57.854 59.018 -0.368 0.000 1.358 82 C CB 0.933 28.617 27.740 -0.094 0.000 1.841 82 C HN 1.000 nan 8.230 nan 0.000 0.477 83 K N 4.155 124.395 120.400 -0.267 0.000 2.235 83 K HA 0.704 5.392 4.320 0.614 0.000 0.266 83 K C -1.392 175.325 176.600 0.196 0.000 0.980 83 K CA -0.334 55.929 56.287 -0.040 0.000 0.849 83 K CB 1.058 33.611 32.500 0.089 0.000 1.098 83 K HN 0.800 nan 8.250 nan 0.000 0.445 84 Y N -1.077 119.324 120.300 0.168 0.000 2.615 84 Y HA 0.563 6.104 4.550 1.652 0.000 0.341 84 Y C -1.199 174.911 175.900 0.349 0.000 1.089 84 Y CA -1.038 57.233 58.100 0.285 0.000 1.049 84 Y CB 1.817 40.494 38.460 0.362 0.000 1.296 84 Y HN 0.278 nan 8.280 nan 0.000 0.470 85 T N 3.505 118.362 114.554 0.505 0.000 2.841 85 T HA 0.365 5.084 4.350 0.614 0.000 0.285 85 T C -1.404 173.577 174.700 0.468 0.000 0.991 85 T CA -0.525 61.806 62.100 0.384 0.000 0.966 85 T CB 1.300 70.317 68.868 0.248 0.000 0.962 85 T HN 0.774 nan 8.240 nan 0.000 0.438 86 L N 5.545 126.984 121.223 0.359 0.000 2.325 86 L HA 0.425 5.133 4.340 0.614 0.000 0.284 86 L C 0.194 177.065 176.870 0.000 0.000 1.089 86 L CA -0.098 54.708 54.840 -0.056 0.000 0.836 86 L CB -0.588 41.466 42.059 -0.007 0.000 1.184 86 L HN 0.751 nan 8.230 nan 0.000 0.444 87 F N 1.902 121.786 119.950 -0.111 0.000 2.706 87 F HA 0.522 5.403 4.527 0.590 0.000 0.308 87 F C 0.261 176.016 175.800 -0.074 0.000 1.095 87 F CA -0.508 57.454 58.000 -0.063 0.000 1.244 87 F CB -0.048 38.933 39.000 -0.031 0.000 1.063 87 F HN 0.487 nan 8.300 nan 0.000 0.582 88 E N 0.361 120.193 120.200 -0.614 0.000 2.352 88 E HA 0.558 5.276 4.350 0.614 0.000 0.280 88 E C -0.800 175.478 176.600 -0.537 0.000 0.930 88 E CA -0.654 55.478 56.400 -0.447 0.000 0.765 88 E CB 1.975 31.413 29.700 -0.436 0.000 1.219 88 E HN 0.446 nan 8.360 nan 0.000 0.434 89 G N 2.427 110.938 108.800 -0.481 0.000 2.337 89 G HA2 0.024 4.352 3.960 0.614 0.000 0.310 89 G HA3 0.024 4.352 3.960 0.614 0.000 0.310 89 G C -0.231 174.446 174.900 -0.371 0.000 1.534 89 G CA -0.046 44.624 45.100 -0.717 0.000 0.982 89 G HN 0.608 nan 8.290 nan 0.000 0.672 90 D N -0.266 119.943 120.400 -0.317 0.000 2.312 90 D HA -0.079 4.929 4.640 0.614 0.000 0.211 90 D C 2.188 178.424 176.300 -0.107 0.000 0.964 90 D CA 1.143 55.061 54.000 -0.136 0.000 0.877 90 D CB 0.195 40.959 40.800 -0.060 0.000 0.924 90 D HN 0.564 nan 8.370 nan 0.000 0.515 91 V N 0.417 120.259 119.914 -0.120 0.000 2.720 91 V HA -0.146 4.342 4.120 0.614 0.000 0.256 91 V C 2.160 178.238 176.094 -0.028 0.000 1.082 91 V CA 1.085 63.347 62.300 -0.064 0.000 1.101 91 V CB -0.415 31.395 31.823 -0.022 0.000 0.693 91 V HN 0.249 nan 8.190 nan 0.000 0.479 92 L N -0.668 120.525 121.223 -0.050 0.000 2.478 92 L HA 0.085 4.793 4.340 0.614 0.000 0.223 92 L C 1.684 178.549 176.870 -0.009 0.000 1.140 92 L CA 0.389 55.220 54.840 -0.014 0.000 0.842 92 L CB -0.537 41.503 42.059 -0.032 0.000 0.953 92 L HN 0.376 nan 8.230 nan 0.000 0.452 93 R N 0.045 120.529 120.500 -0.026 0.000 3.726 93 R HA -0.274 4.434 4.340 0.614 0.000 0.510 93 R C 0.407 176.701 176.300 -0.010 0.000 0.241 93 R CA 1.598 57.686 56.100 -0.019 0.000 1.592 93 R CB -1.095 29.194 30.300 -0.018 0.000 0.955 93 R HN 0.160 nan 8.270 nan 0.000 0.585 94 D N 0.181 120.578 120.400 -0.005 0.000 2.392 94 D HA 0.014 5.022 4.640 0.614 0.000 0.206 94 D C 1.248 177.552 176.300 0.007 0.000 1.046 94 D CA 0.882 54.883 54.000 0.001 0.000 0.865 94 D CB -0.160 40.640 40.800 -0.000 0.000 0.969 94 D HN 0.431 nan 8.370 nan 0.000 0.509 95 N N 0.281 118.985 118.700 0.006 0.000 2.322 95 N HA -0.032 5.076 4.740 0.614 0.000 0.181 95 N C 0.338 175.864 175.510 0.028 0.000 1.088 95 N CA 0.038 53.094 53.050 0.010 0.000 0.885 95 N CB 1.005 39.488 38.487 -0.005 0.000 1.013 95 N HN -0.003 nan 8.380 nan 0.000 0.472 96 I N 2.007 122.600 120.570 0.038 0.000 2.336 96 I HA 0.176 4.714 4.170 0.614 0.000 0.292 96 I C 1.373 177.528 176.117 0.064 0.000 0.991 96 I CA -0.288 61.053 61.300 0.069 0.000 1.227 96 I CB 1.900 39.960 38.000 0.100 0.000 1.366 96 I HN 0.037 nan 8.210 nan 0.000 0.466 97 E N 6.680 126.929 120.200 0.082 0.000 2.046 97 E HA -0.074 4.644 4.350 0.614 0.000 0.190 97 E C 0.033 176.677 176.600 0.074 0.000 0.982 97 E CA 1.543 57.986 56.400 0.072 0.000 0.800 97 E CB 0.426 30.169 29.700 0.072 0.000 0.756 97 E HN 0.681 nan 8.360 nan 0.000 0.449 98 K N -2.280 118.175 120.400 0.092 0.000 2.642 98 K HA 0.477 5.165 4.320 0.614 0.000 0.290 98 K C -1.607 175.027 176.600 0.056 0.000 1.006 98 K CA -0.908 55.423 56.287 0.074 0.000 0.869 98 K CB 1.574 34.114 32.500 0.066 0.000 1.499 98 K HN -0.139 nan 8.250 nan 0.000 0.403 99 V N 1.421 121.315 119.914 -0.032 0.000 2.487 99 V HA 0.416 4.904 4.120 0.614 0.000 0.298 99 V C -0.766 175.168 176.094 -0.267 0.000 1.028 99 V CA -0.855 61.277 62.300 -0.280 0.000 0.860 99 V CB 1.681 33.190 31.823 -0.524 0.000 0.991 99 V HN 0.575 nan 8.190 nan 0.000 0.427 100 V N 5.233 124.959 119.914 -0.312 0.000 2.435 100 V HA 0.526 5.014 4.120 0.614 0.000 0.290 100 V C -1.056 174.745 176.094 -0.488 0.000 1.030 100 V CA -0.656 61.516 62.300 -0.214 0.000 0.881 100 V CB 1.551 33.373 31.823 -0.002 0.000 0.983 100 V HN 0.756 nan 8.190 nan 0.000 0.445 101 Y N 2.243 122.325 120.300 -0.364 0.000 2.393 101 Y HA 0.579 4.550 4.550 -0.965 0.000 0.341 101 Y C 0.314 175.983 175.900 -0.386 0.000 0.988 101 Y CA -0.709 57.098 58.100 -0.488 0.000 1.078 101 Y CB 1.893 39.686 38.460 -1.112 0.000 1.203 101 Y HN 0.578 nan 8.280 nan 0.000 0.453 102 E N 2.404 122.571 120.200 -0.055 0.000 2.199 102 E HA 0.567 5.285 4.350 0.614 0.000 0.265 102 E C -1.447 175.166 176.600 0.022 0.000 0.882 102 E CA -0.817 55.558 56.400 -0.042 0.000 0.759 102 E CB 2.615 32.370 29.700 0.091 0.000 1.148 102 E HN 0.270 nan 8.360 nan 0.000 0.412 103 V N 3.032 122.940 119.914 -0.011 0.000 2.513 103 V HA 0.450 4.939 4.120 0.614 0.000 0.299 103 V C -0.443 175.750 176.094 0.165 0.000 1.035 103 V CA -0.694 61.677 62.300 0.117 0.000 0.889 103 V CB 1.750 33.684 31.823 0.186 0.000 0.988 103 V HN 0.517 nan 8.190 nan 0.000 0.440 104 K N 4.804 125.341 120.400 0.228 0.000 2.565 104 K HA 0.709 5.397 4.320 0.614 0.000 0.249 104 K C -1.679 175.059 176.600 0.230 0.000 0.958 104 K CA -0.266 56.194 56.287 0.287 0.000 0.806 104 K CB 1.224 33.905 32.500 0.301 0.000 1.194 104 K HN 0.599 nan 8.250 nan 0.000 0.434 105 L N 3.079 124.454 121.223 0.254 0.000 2.319 105 L HA 0.691 5.399 4.340 0.614 0.000 0.267 105 L C -0.292 176.707 176.870 0.216 0.000 1.011 105 L CA -0.985 53.957 54.840 0.170 0.000 0.818 105 L CB 2.010 44.100 42.059 0.052 0.000 1.316 105 L HN 0.776 nan 8.230 nan 0.000 0.432 106 E N 0.514 120.793 120.200 0.131 0.000 2.413 106 E HA 0.705 5.423 4.350 0.614 0.000 0.277 106 E C -1.419 175.226 176.600 0.075 0.000 0.958 106 E CA -1.145 55.357 56.400 0.170 0.000 0.779 106 E CB 1.937 31.723 29.700 0.143 0.000 1.278 106 E HN 0.578 nan 8.360 nan 0.000 0.456 107 A N 1.268 124.152 122.820 0.106 0.000 2.477 107 A HA 0.454 5.142 4.320 0.614 0.000 0.246 107 A C -0.314 177.301 177.584 0.052 0.000 1.078 107 A CA -0.315 51.758 52.037 0.060 0.000 0.770 107 A CB 0.327 19.385 19.000 0.097 0.000 1.011 107 A HN 0.351 nan 8.150 nan 0.000 0.494 108 V N 3.334 123.270 119.914 0.036 0.000 2.488 108 V HA 0.569 5.057 4.120 0.614 0.000 0.293 108 V C 1.112 177.224 176.094 0.030 0.000 1.027 108 V CA 0.264 62.585 62.300 0.035 0.000 0.862 108 V CB 0.417 32.261 31.823 0.035 0.000 1.008 108 V HN 1.933 nan 8.190 nan 0.000 0.428 109 G N 5.031 113.849 108.800 0.029 0.000 2.692 109 G HA2 -0.292 4.036 3.960 0.614 0.000 0.339 109 G HA3 -0.292 4.036 3.960 0.614 0.000 0.339 109 G C 1.083 176.000 174.900 0.028 0.000 1.226 109 G CA 0.911 46.027 45.100 0.026 0.000 0.979 109 G HN 1.567 nan 8.290 nan 0.000 0.549 110 G N 0.702 109.516 108.800 0.024 0.000 3.126 110 G HA2 0.598 4.926 3.960 0.614 0.000 0.224 110 G HA3 0.598 4.926 3.960 0.614 0.000 0.224 110 G C 0.698 175.609 174.900 0.018 0.000 1.142 110 G CA 1.198 46.313 45.100 0.025 0.000 0.759 110 G HN 1.381 nan 8.290 nan 0.000 0.550 111 G N -0.368 108.439 108.800 0.012 0.000 3.135 111 G HA2 0.588 4.916 3.960 0.614 0.000 0.159 111 G HA3 0.588 4.916 3.960 0.614 0.000 0.159 111 G C -0.882 174.016 174.900 -0.004 0.000 1.244 111 G CA -0.278 44.822 45.100 0.000 0.000 0.965 111 G HN 0.197 nan 8.290 nan 0.000 0.599 112 S N -1.000 114.701 115.700 0.002 0.000 2.595 112 S HA 0.585 5.423 4.470 0.614 0.000 0.281 112 S C -1.063 173.560 174.600 0.038 0.000 1.117 112 S CA -0.672 57.528 58.200 -0.000 0.000 0.873 112 S CB 2.240 65.427 63.200 -0.022 0.000 1.108 112 S HN 0.554 nan 8.310 nan 0.000 0.477 113 K N 1.153 121.581 120.400 0.046 0.000 2.292 113 K HA 0.636 5.324 4.320 0.614 0.000 0.257 113 K C -0.471 176.175 176.600 0.077 0.000 0.940 113 K CA -0.491 55.834 56.287 0.064 0.000 0.811 113 K CB 1.332 33.868 32.500 0.060 0.000 1.120 113 K HN 0.827 nan 8.250 nan 0.000 0.428 114 G N 2.905 111.757 108.800 0.086 0.000 2.448 114 G HA2 0.421 4.749 3.960 0.614 0.000 0.324 114 G HA3 0.421 4.749 3.960 0.614 0.000 0.324 114 G C -1.522 173.421 174.900 0.073 0.000 1.203 114 G CA -0.538 44.618 45.100 0.092 0.000 0.954 114 G HN 0.539 nan 8.290 nan 0.000 0.480 115 K N 1.290 121.743 120.400 0.087 0.000 2.443 115 K HA 0.649 5.337 4.320 0.614 0.000 0.252 115 K C -1.594 175.057 176.600 0.085 0.000 0.933 115 K CA -0.805 55.526 56.287 0.074 0.000 0.792 115 K CB 2.210 34.762 32.500 0.086 0.000 1.185 115 K HN 0.443 nan 8.250 nan 0.000 0.425 116 I N 3.084 123.693 120.570 0.064 0.000 2.545 116 I HA 0.432 4.970 4.170 0.614 0.000 0.292 116 I C -1.036 175.124 176.117 0.071 0.000 1.040 116 I CA -0.369 60.982 61.300 0.084 0.000 1.068 116 I CB 2.142 40.199 38.000 0.095 0.000 1.251 116 I HN 0.828 nan 8.210 nan 0.000 0.424 117 T N 4.476 119.069 114.554 0.064 0.000 2.829 117 T HA 0.731 5.449 4.350 0.614 0.000 0.280 117 T C -0.882 173.801 174.700 -0.028 0.000 0.999 117 T CA -0.616 61.501 62.100 0.028 0.000 0.983 117 T CB 1.586 70.471 68.868 0.028 0.000 0.968 117 T HN 0.281 nan 8.240 nan 0.000 0.446 118 V N 3.238 123.118 119.914 -0.058 0.000 2.531 118 V HA 0.600 5.088 4.120 0.614 0.000 0.301 118 V C -0.116 175.868 176.094 -0.184 0.000 1.034 118 V CA -0.701 61.458 62.300 -0.235 0.000 0.865 118 V CB 2.040 33.789 31.823 -0.124 0.000 0.995 118 V HN 1.141 nan 8.190 nan 0.000 0.424 119 T N 4.591 118.953 114.554 -0.320 0.000 2.815 119 T HA 0.546 5.264 4.350 0.614 0.000 0.289 119 T C -0.931 173.592 174.700 -0.295 0.000 1.000 119 T CA -0.267 61.713 62.100 -0.200 0.000 0.958 119 T CB 0.576 69.336 68.868 -0.179 0.000 0.944 119 T HN 0.418 nan 8.240 nan 0.000 0.442 120 Y N 2.903 123.104 120.300 -0.165 0.000 2.350 120 Y HA 0.286 5.254 4.550 0.696 0.000 0.340 120 Y C 1.102 176.884 175.900 -0.195 0.000 1.006 120 Y CA -0.650 57.383 58.100 -0.112 0.000 1.166 120 Y CB 0.679 39.104 38.460 -0.059 0.000 1.168 120 Y HN 0.548 nan 8.280 nan 0.000 0.502 121 H N 5.429 124.556 119.070 0.094 0.000 2.595 121 H HA 0.231 5.142 4.556 0.592 0.000 0.313 121 H C -2.475 172.893 175.328 0.066 0.000 1.023 121 H CA -1.972 54.117 56.048 0.067 0.000 1.218 121 H CB 1.468 31.247 29.762 0.027 0.000 1.403 121 H HN 0.437 nan 8.280 nan 0.000 0.477 122 P HA 0.109 nan 4.420 nan 0.000 0.277 122 P C -0.052 177.300 177.300 0.088 0.000 1.240 122 P CA -0.578 62.576 63.100 0.091 0.000 0.798 122 P CB 1.790 33.523 31.700 0.054 0.000 0.979 123 K N 2.351 122.789 120.400 0.063 0.000 2.276 123 K HA 0.200 4.888 4.320 0.614 0.000 0.259 123 K C -2.063 174.562 176.600 0.041 0.000 1.001 123 K CA -1.348 54.969 56.287 0.049 0.000 0.927 123 K CB -0.833 31.689 32.500 0.037 0.000 0.969 123 K HN 0.366 nan 8.250 nan 0.000 0.490 124 P HA -0.058 nan 4.420 nan 0.000 0.264 124 P C 0.424 177.737 177.300 0.022 0.000 1.193 124 P CA 0.875 63.992 63.100 0.029 0.000 0.763 124 P CB 0.467 32.181 31.700 0.024 0.000 0.810 125 G N 1.136 109.947 108.800 0.020 0.000 2.176 125 G HA2 -0.229 4.099 3.960 0.614 0.000 0.253 125 G HA3 -0.229 4.099 3.960 0.614 0.000 0.253 125 G C 0.162 175.069 174.900 0.012 0.000 0.979 125 G CA -0.023 45.086 45.100 0.014 0.000 0.641 125 G HN 0.656 nan 8.290 nan 0.000 0.530 126 C N -0.938 118.371 119.300 0.015 0.000 2.822 126 C HA 0.990 5.818 4.460 0.614 0.000 0.341 126 C C 0.554 175.550 174.990 0.009 0.000 1.301 126 C CA 0.099 59.123 59.018 0.010 0.000 1.706 126 C CB 1.695 29.443 27.740 0.012 0.000 2.178 126 C HN 0.609 nan 8.230 nan 0.000 0.481 127 T N -0.408 114.143 114.554 -0.005 0.000 2.901 127 T HA 0.642 5.360 4.350 0.614 0.000 0.293 127 T C -1.460 173.212 174.700 -0.046 0.000 1.084 127 T CA -0.251 61.839 62.100 -0.016 0.000 1.008 127 T CB 1.292 70.146 68.868 -0.023 0.000 1.170 127 T HN 0.474 nan 8.240 nan 0.000 0.509 128 V N 4.598 124.463 119.914 -0.083 0.000 2.383 128 V HA 0.409 4.898 4.120 0.614 0.000 0.275 128 V C 0.569 176.495 176.094 -0.281 0.000 1.036 128 V CA -0.983 61.195 62.300 -0.202 0.000 0.889 128 V CB 1.213 32.861 31.823 -0.292 0.000 0.985 128 V HN 0.810 nan 8.190 nan 0.000 0.459 129 N N 3.833 122.372 118.700 -0.269 0.000 2.422 129 N HA 0.134 5.242 4.740 0.614 0.000 0.264 129 N C 0.876 176.182 175.510 -0.341 0.000 1.063 129 N CA -0.163 52.746 53.050 -0.235 0.000 0.959 129 N CB 1.480 39.875 38.487 -0.153 0.000 1.087 129 N HN 0.702 nan 8.380 nan 0.000 0.483 130 E N 2.219 122.244 120.200 -0.293 0.000 2.106 130 E HA -0.158 4.560 4.350 0.614 0.000 0.192 130 E C 0.937 177.422 176.600 -0.191 0.000 0.984 130 E CA 1.006 57.231 56.400 -0.292 0.000 0.806 130 E CB 0.281 29.918 29.700 -0.105 0.000 0.750 130 E HN 0.622 nan 8.360 nan 0.000 0.458 131 E N 1.032 121.154 120.200 -0.129 0.000 2.077 131 E HA -0.198 4.520 4.350 0.614 0.000 0.193 131 E C 1.900 178.440 176.600 -0.101 0.000 0.989 131 E CA 0.951 57.298 56.400 -0.088 0.000 0.800 131 E CB -0.174 29.488 29.700 -0.062 0.000 0.746 131 E HN 0.389 nan 8.360 nan 0.000 0.452 132 E N 0.382 120.503 120.200 -0.132 0.000 2.085 132 E HA -0.135 4.583 4.350 0.614 0.000 0.194 132 E C 2.185 178.693 176.600 -0.152 0.000 0.994 132 E CA 1.091 57.418 56.400 -0.122 0.000 0.801 132 E CB 0.037 29.661 29.700 -0.127 0.000 0.743 132 E HN 0.032 nan 8.360 nan 0.000 0.453 133 V N 1.248 120.985 119.914 -0.295 0.000 2.427 133 V HA -0.238 4.250 4.120 0.614 0.000 0.248 133 V C 2.093 178.115 176.094 -0.120 0.000 1.051 133 V CA 1.630 63.703 62.300 -0.378 0.000 1.048 133 V CB -0.299 31.095 31.823 -0.714 0.000 0.666 133 V HN 0.174 nan 8.190 nan 0.000 0.456 134 K N -0.213 120.134 120.400 -0.089 0.000 2.057 134 K HA -0.112 4.576 4.320 0.614 0.000 0.207 134 K C 2.009 178.625 176.600 0.028 0.000 1.049 134 K CA 1.592 57.874 56.287 -0.009 0.000 0.931 134 K CB -0.265 32.228 32.500 -0.012 0.000 0.714 134 K HN 0.384 nan 8.250 nan 0.000 0.440 135 I N 0.194 120.772 120.570 0.013 0.000 2.315 135 I HA -0.175 4.363 4.170 0.614 0.000 0.248 135 I C 2.409 178.575 176.117 0.082 0.000 1.117 135 I CA 1.249 62.572 61.300 0.038 0.000 1.404 135 I CB -0.419 37.588 38.000 0.011 0.000 1.071 135 I HN 0.285 nan 8.210 nan 0.000 0.419 136 G N 0.138 108.994 108.800 0.092 0.000 2.402 136 G HA2 -0.178 4.150 3.960 0.614 0.000 0.216 136 G HA3 -0.178 4.150 3.960 0.614 0.000 0.216 136 G C 1.563 176.595 174.900 0.220 0.000 1.162 136 G CA 0.406 45.605 45.100 0.165 0.000 0.777 136 G HN 0.241 nan 8.290 nan 0.000 0.539 137 E N 0.455 120.777 120.200 0.204 0.000 2.152 137 E HA -0.064 4.655 4.350 0.614 0.000 0.192 137 E C 2.304 179.042 176.600 0.229 0.000 0.983 137 E CA 0.681 57.219 56.400 0.230 0.000 0.818 137 E CB -0.175 29.637 29.700 0.187 0.000 0.758 137 E HN 0.584 nan 8.360 nan 0.000 0.467 138 K N 1.220 121.731 120.400 0.185 0.000 2.026 138 K HA -0.162 4.526 4.320 0.614 0.000 0.208 138 K C 1.748 178.506 176.600 0.263 0.000 1.048 138 K CA 1.104 57.517 56.287 0.209 0.000 0.929 138 K CB 0.136 32.723 32.500 0.145 0.000 0.713 138 K HN -0.159 nan 8.250 nan 0.000 0.439 139 K N 0.578 121.116 120.400 0.230 0.000 2.097 139 K HA -0.055 4.633 4.320 0.614 0.000 0.205 139 K C 2.147 178.942 176.600 0.325 0.000 1.050 139 K CA 1.284 57.722 56.287 0.251 0.000 0.938 139 K CB -0.495 32.134 32.500 0.215 0.000 0.718 139 K HN 0.320 nan 8.250 nan 0.000 0.442 140 A N 0.285 123.307 122.820 0.337 0.000 1.933 140 A HA -0.192 4.496 4.320 0.614 0.000 0.218 140 A C 2.163 180.022 177.584 0.460 0.000 1.175 140 A CA 1.247 53.516 52.037 0.387 0.000 0.628 140 A CB -0.661 18.551 19.000 0.355 0.000 0.814 140 A HN 0.326 nan 8.150 nan 0.000 0.444 141 Y N 0.670 121.136 120.300 0.277 0.000 2.263 141 Y HA -0.095 4.818 4.550 0.604 0.000 0.292 141 Y C 2.180 178.260 175.900 0.300 0.000 1.130 141 Y CA 1.759 60.025 58.100 0.277 0.000 1.179 141 Y CB -0.321 38.257 38.460 0.196 0.000 0.998 141 Y HN 0.488 nan 8.280 nan 0.000 0.532 142 E N -0.665 119.688 120.200 0.255 0.000 2.058 142 E HA -0.258 4.460 4.350 0.614 0.000 0.194 142 E C 1.983 178.687 176.600 0.173 0.000 0.997 142 E CA 1.588 58.083 56.400 0.158 0.000 0.801 142 E CB -0.545 29.283 29.700 0.213 0.000 0.746 142 E HN 0.492 nan 8.360 nan 0.000 0.450 143 F N 0.600 120.647 119.950 0.162 0.000 2.091 143 F HA -0.321 4.575 4.527 0.614 0.000 0.299 143 F C 2.243 178.106 175.800 0.104 0.000 1.103 143 F CA 1.859 59.956 58.000 0.162 0.000 1.228 143 F CB -0.566 38.568 39.000 0.223 0.000 0.984 143 F HN 0.094 nan 8.300 nan 0.000 0.477 144 Y N 1.461 121.743 120.300 -0.031 0.000 2.128 144 Y HA -0.207 4.714 4.550 0.618 0.000 0.284 144 Y C 2.228 177.966 175.900 -0.269 0.000 1.154 144 Y CA 2.139 60.135 58.100 -0.175 0.000 1.149 144 Y CB -0.524 37.939 38.460 0.005 0.000 0.976 144 Y HN -0.108 nan 8.280 nan 0.000 0.505 145 K N 0.465 120.630 120.400 -0.392 0.000 2.148 145 K HA -0.131 4.557 4.320 0.614 0.000 0.204 145 K C 1.984 178.387 176.600 -0.329 0.000 1.050 145 K CA 1.523 57.528 56.287 -0.469 0.000 0.942 145 K CB -0.370 31.904 32.500 -0.376 0.000 0.724 145 K HN 0.594 nan 8.250 nan 0.000 0.446 146 Q N 0.227 119.883 119.800 -0.240 0.000 2.245 146 Q HA -0.016 4.692 4.340 0.614 0.000 0.201 146 Q C 2.079 177.950 176.000 -0.216 0.000 0.955 146 Q CA 0.545 56.256 55.803 -0.153 0.000 0.870 146 Q CB 0.103 28.829 28.738 -0.021 0.000 0.945 146 Q HN -0.014 nan 8.270 nan 0.000 0.461 147 V N 1.292 120.947 119.914 -0.430 0.000 2.343 147 V HA -0.275 4.213 4.120 0.614 0.000 0.247 147 V C 2.187 178.142 176.094 -0.232 0.000 1.051 147 V CA 2.091 64.157 62.300 -0.391 0.000 1.036 147 V CB -0.478 30.959 31.823 -0.643 0.000 0.654 147 V HN 0.419 nan 8.190 nan 0.000 0.451 148 E N 0.205 120.181 120.200 -0.374 0.000 2.077 148 E HA -0.267 4.451 4.350 0.614 0.000 0.193 148 E C 2.158 178.648 176.600 -0.183 0.000 0.989 148 E CA 1.677 57.888 56.400 -0.315 0.000 0.800 148 E CB -0.081 29.327 29.700 -0.487 0.000 0.746 148 E HN 0.717 nan 8.360 nan 0.000 0.452 149 E N -0.572 119.534 120.200 -0.157 0.000 2.150 149 E HA -0.209 4.509 4.350 0.614 0.000 0.193 149 E C 1.865 178.436 176.600 -0.049 0.000 0.985 149 E CA 1.033 57.378 56.400 -0.092 0.000 0.814 149 E CB -0.235 29.422 29.700 -0.071 0.000 0.752 149 E HN 0.390 nan 8.360 nan 0.000 0.466 150 Y N 1.447 121.662 120.300 -0.142 0.000 2.163 150 Y HA -0.173 4.746 4.550 0.615 0.000 0.288 150 Y C 1.894 177.719 175.900 -0.125 0.000 1.136 150 Y CA 1.349 59.377 58.100 -0.121 0.000 1.147 150 Y CB -0.144 38.241 38.460 -0.126 0.000 0.987 150 Y HN -0.072 nan 8.280 nan 0.000 0.509 151 L N -0.325 120.815 121.223 -0.139 0.000 2.141 151 L HA -0.158 4.550 4.340 0.614 0.000 0.209 151 L C 2.720 179.459 176.870 -0.218 0.000 1.094 151 L CA 1.010 55.722 54.840 -0.214 0.000 0.763 151 L CB -0.877 41.133 42.059 -0.081 0.000 0.908 151 L HN 0.340 nan 8.230 nan 0.000 0.437 152 A N -0.009 122.710 122.820 -0.168 0.000 1.968 152 A HA -0.042 4.647 4.320 0.614 0.000 0.217 152 A C 2.442 179.933 177.584 -0.155 0.000 1.169 152 A CA 1.423 53.376 52.037 -0.139 0.000 0.638 152 A CB -0.467 18.469 19.000 -0.107 0.000 0.812 152 A HN 0.370 nan 8.150 nan 0.000 0.446 153 A N -0.667 122.038 122.820 -0.191 0.000 2.119 153 A HA 0.049 4.737 4.320 0.614 0.000 0.216 153 A C 0.808 178.246 177.584 -0.243 0.000 1.152 153 A CA 0.570 52.497 52.037 -0.184 0.000 0.708 153 A CB -0.111 18.793 19.000 -0.159 0.000 0.805 153 A HN 0.477 nan 8.150 nan 0.000 0.460 154 N N -0.303 118.187 118.700 -0.352 0.000 2.791 154 N HA 0.188 5.296 4.740 0.614 0.000 0.265 154 N C -2.581 172.754 175.510 -0.292 0.000 1.580 154 N CA -0.951 51.874 53.050 -0.374 0.000 0.809 154 N CB 1.253 39.354 38.487 -0.643 0.000 1.178 154 N HN 0.057 nan 8.380 nan 0.000 0.499 155 P HA -0.145 nan 4.420 nan 0.000 0.222 155 P C 1.514 178.747 177.300 -0.111 0.000 1.147 155 P CA 1.078 64.098 63.100 -0.134 0.000 0.790 155 P CB 0.361 32.007 31.700 -0.091 0.000 0.780 156 E N -0.049 120.079 120.200 -0.120 0.000 2.274 156 E HA -0.050 4.668 4.350 0.614 0.000 0.194 156 E C 0.362 176.893 176.600 -0.115 0.000 0.996 156 E CA 0.533 56.880 56.400 -0.089 0.000 0.840 156 E CB -0.904 28.745 29.700 -0.084 0.000 0.772 156 E HN 0.035 nan 8.360 nan 0.000 0.491 157 V N 2.912 122.701 119.914 -0.209 0.000 2.521 157 V HA -0.065 4.423 4.120 0.614 0.000 0.286 157 V C 0.246 176.191 176.094 -0.249 0.000 1.034 157 V CA 0.281 62.368 62.300 -0.354 0.000 1.045 157 V CB -0.879 30.651 31.823 -0.488 0.000 0.974 157 V HN 0.241 nan 8.190 nan 0.000 0.480 158 F N 1.274 121.218 119.950 -0.009 0.000 2.973 158 F HA -0.270 4.627 4.527 0.617 0.000 0.299 158 F C 1.265 177.085 175.800 0.032 0.000 0.737 158 F CA 0.613 58.617 58.000 0.007 0.000 1.151 158 F CB -2.067 36.916 39.000 -0.029 0.000 1.440 158 F HN 0.627 nan 8.300 nan 0.000 0.367 159 A N 0.000 122.921 122.820 0.168 0.000 2.254 159 A HA 0.000 4.688 4.320 0.614 0.000 0.244 159 A CA 0.000 52.159 52.037 0.203 0.000 0.836 159 A CB 0.000 19.058 19.000 0.096 0.000 0.831 159 A HN 0.000 nan 8.150 nan 0.000 0.486