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 2nnx_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVQEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.612 177.584 0.046 0.000 1.274 1 A CA 0.000 52.062 52.037 0.043 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 T N 0.900 115.490 114.554 0.059 0.000 2.903 2 T HA 0.765 5.113 4.350 -0.003 0.000 0.299 2 T C -0.633 174.118 174.700 0.086 0.000 1.093 2 T CA -0.789 61.345 62.100 0.057 0.000 1.002 2 T CB 1.968 70.860 68.868 0.041 0.000 1.127 2 T HN 0.669 nan 8.240 nan 0.000 0.488 3 K N 0.321 120.768 120.400 0.080 0.000 2.435 3 K HA 0.878 5.196 4.320 -0.003 0.000 0.251 3 K C -1.019 175.627 176.600 0.075 0.000 0.954 3 K CA -0.941 55.410 56.287 0.107 0.000 0.820 3 K CB 2.600 35.167 32.500 0.112 0.000 1.292 3 K HN 0.822 nan 8.250 nan 0.000 0.436 4 A N 0.936 123.822 122.820 0.110 0.000 2.566 4 A HA 0.834 5.153 4.320 -0.003 0.000 0.292 4 A C -1.688 175.995 177.584 0.164 0.000 1.112 4 A CA -0.739 51.345 52.037 0.077 0.000 0.707 4 A CB 1.993 20.959 19.000 -0.057 0.000 1.302 4 A HN 0.403 nan 8.150 nan 0.000 0.409 5 V N -0.641 119.343 119.914 0.118 0.000 3.049 5 V HA 0.709 4.827 4.120 -0.003 0.000 0.309 5 V C -1.410 174.752 176.094 0.114 0.000 1.148 5 V CA -0.332 62.025 62.300 0.095 0.000 0.990 5 V CB 1.805 33.627 31.823 -0.001 0.000 1.039 5 V HN 1.650 nan 8.190 nan 0.000 0.430 6 C N 5.164 124.532 119.300 0.114 0.000 2.608 6 C HA 0.767 5.225 4.460 -0.003 0.000 0.325 6 C C -0.892 174.122 174.990 0.039 0.000 1.147 6 C CA -0.336 58.739 59.018 0.095 0.000 1.359 6 C CB 0.989 28.841 27.740 0.187 0.000 1.912 6 C HN 0.804 nan 8.230 nan 0.000 0.466 7 V N 7.452 127.378 119.914 0.021 0.000 2.333 7 V HA 0.387 4.505 4.120 -0.003 0.000 0.274 7 V C -0.260 175.842 176.094 0.013 0.000 1.028 7 V CA -0.459 61.845 62.300 0.008 0.000 0.851 7 V CB 1.103 32.926 31.823 -0.001 0.000 1.000 7 V HN 0.651 nan 8.190 nan 0.000 0.456 8 L N 5.789 127.023 121.223 0.018 0.000 2.276 8 L HA 0.597 4.935 4.340 -0.003 0.000 0.286 8 L C 0.116 176.989 176.870 0.005 0.000 1.061 8 L CA 0.161 55.013 54.840 0.020 0.000 0.807 8 L CB 0.705 42.789 42.059 0.042 0.000 1.177 8 L HN 0.647 nan 8.230 nan 0.000 0.429 9 K N 1.268 121.668 120.400 -0.001 0.000 2.508 9 K HA 0.795 5.113 4.320 -0.003 0.000 0.260 9 K C -0.209 176.384 176.600 -0.011 0.000 0.949 9 K CA -0.689 55.594 56.287 -0.007 0.000 0.834 9 K CB 3.003 35.500 32.500 -0.006 0.000 1.365 9 K HN 0.754 nan 8.250 nan 0.000 0.437 10 G N -0.197 108.595 108.800 -0.013 0.000 3.058 10 G HA2 0.173 4.131 3.960 -0.003 0.000 0.282 10 G HA3 0.173 4.131 3.960 -0.003 0.000 0.282 10 G C -0.641 174.252 174.900 -0.012 0.000 1.248 10 G CA -0.343 44.748 45.100 -0.015 0.000 0.822 10 G HN 0.517 nan 8.290 nan 0.000 0.579 11 D N -0.375 120.018 120.400 -0.011 0.000 2.354 11 D HA 0.191 4.829 4.640 -0.003 0.000 0.209 11 D C 1.349 177.645 176.300 -0.006 0.000 1.015 11 D CA 0.812 54.807 54.000 -0.008 0.000 0.867 11 D CB 0.993 41.789 40.800 -0.006 0.000 0.933 11 D HN 0.392 nan 8.370 nan 0.000 0.520 12 G N 1.014 109.809 108.800 -0.008 0.000 3.135 12 G HA2 0.296 4.254 3.960 -0.003 0.000 0.159 12 G HA3 0.296 4.254 3.960 -0.003 0.000 0.159 12 G C -1.612 173.282 174.900 -0.010 0.000 1.244 12 G CA -0.421 44.675 45.100 -0.007 0.000 0.965 12 G HN -0.102 nan 8.290 nan 0.000 0.599 13 P HA 0.148 nan 4.420 nan 0.000 0.240 13 P C 0.193 177.479 177.300 -0.023 0.000 1.190 13 P CA 0.116 63.208 63.100 -0.015 0.000 0.781 13 P CB 0.283 31.975 31.700 -0.013 0.000 0.931 14 V N 1.569 121.466 119.914 -0.029 0.000 2.470 14 V HA 0.166 4.284 4.120 -0.003 0.000 0.276 14 V C 0.337 176.414 176.094 -0.029 0.000 1.040 14 V CA 0.393 62.669 62.300 -0.041 0.000 1.008 14 V CB 0.253 32.042 31.823 -0.056 0.000 0.990 14 V HN 0.167 nan 8.190 nan 0.000 0.477 15 Q N 2.413 122.196 119.800 -0.030 0.000 2.377 15 Q HA 0.728 5.066 4.340 -0.003 0.000 0.279 15 Q C -0.452 175.535 176.000 -0.021 0.000 1.049 15 Q CA -0.403 55.388 55.803 -0.020 0.000 0.825 15 Q CB 2.783 31.511 28.738 -0.018 0.000 1.401 15 Q HN 0.921 nan 8.270 nan 0.000 0.404 16 G N 1.488 110.280 108.800 -0.013 0.000 2.523 16 G HA2 0.543 4.501 3.960 -0.003 0.000 0.291 16 G HA3 0.543 4.501 3.960 -0.003 0.000 0.291 16 G C -1.811 173.079 174.900 -0.017 0.000 1.450 16 G CA -0.559 44.531 45.100 -0.018 0.000 0.790 16 G HN 0.495 nan 8.290 nan 0.000 0.496 17 I N 1.093 121.640 120.570 -0.039 0.000 2.447 17 I HA 0.412 4.580 4.170 -0.003 0.000 0.287 17 I C -0.883 175.158 176.117 -0.127 0.000 1.023 17 I CA -0.821 60.442 61.300 -0.063 0.000 1.083 17 I CB 1.949 39.911 38.000 -0.064 0.000 1.245 17 I HN 0.154 nan 8.210 nan 0.000 0.434 18 I N 5.222 125.707 120.570 -0.142 0.000 2.436 18 I HA 0.353 4.521 4.170 -0.003 0.000 0.289 18 I C -0.539 175.301 176.117 -0.461 0.000 1.010 18 I CA -0.730 60.393 61.300 -0.295 0.000 1.098 18 I CB 1.522 39.432 38.000 -0.150 0.000 1.266 18 I HN 0.550 nan 8.210 nan 0.000 0.434 19 N N 5.935 124.125 118.700 -0.851 0.000 2.443 19 N HA 0.649 5.387 4.740 -0.003 0.000 0.295 19 N C -1.238 173.669 175.510 -1.006 0.000 1.076 19 N CA -0.313 52.147 53.050 -0.984 0.000 0.919 19 N CB 1.506 38.937 38.487 -1.759 0.000 1.176 19 N HN 0.268 nan 8.380 nan 0.000 0.487 20 F N 0.186 119.942 119.950 -0.323 0.000 2.520 20 F HA 0.453 4.976 4.527 -0.006 0.000 0.322 20 F C 0.291 176.132 175.800 0.067 0.000 1.103 20 F CA -0.762 57.201 58.000 -0.062 0.000 0.926 20 F CB 1.875 40.861 39.000 -0.022 0.000 1.154 20 F HN 0.321 nan 8.300 nan 0.000 0.453 21 E N 2.308 122.739 120.200 0.386 0.000 2.275 21 E HA 0.292 4.640 4.350 -0.003 0.000 0.270 21 E C -1.729 175.015 176.600 0.240 0.000 0.882 21 E CA -0.742 55.854 56.400 0.327 0.000 0.758 21 E CB 2.080 32.031 29.700 0.419 0.000 1.195 21 E HN 0.704 nan 8.360 nan 0.000 0.419 22 Q N 3.813 123.715 119.800 0.171 0.000 2.290 22 Q HA 0.223 4.561 4.340 -0.003 0.000 0.269 22 Q C -0.071 175.984 176.000 0.091 0.000 1.016 22 Q CA -0.317 55.561 55.803 0.124 0.000 0.754 22 Q CB 1.562 30.364 28.738 0.108 0.000 1.247 22 Q HN 0.548 nan 8.270 nan 0.000 0.451 23 K N 2.175 122.621 120.400 0.075 0.000 2.228 23 K HA 0.035 4.353 4.320 -0.003 0.000 0.202 23 K C 0.129 176.755 176.600 0.042 0.000 1.051 23 K CA 0.868 57.188 56.287 0.055 0.000 0.960 23 K CB 0.568 33.094 32.500 0.043 0.000 0.743 23 K HN 0.503 nan 8.250 nan 0.000 0.458 24 E N -0.929 119.296 120.200 0.041 0.000 2.366 24 E HA 0.058 4.406 4.350 -0.003 0.000 0.278 24 E C 0.027 176.645 176.600 0.029 0.000 0.923 24 E CA -0.029 56.389 56.400 0.030 0.000 0.761 24 E CB 1.744 31.459 29.700 0.024 0.000 1.231 24 E HN 0.148 nan 8.360 nan 0.000 0.443 25 S N 2.667 118.379 115.700 0.020 0.000 2.402 25 S HA -0.153 4.315 4.470 -0.003 0.000 0.233 25 S C 1.092 175.696 174.600 0.008 0.000 1.030 25 S CA 1.322 59.530 58.200 0.014 0.000 1.003 25 S CB -0.159 63.045 63.200 0.006 0.000 0.813 25 S HN 0.586 nan 8.310 nan 0.000 0.477 26 N N 1.090 119.794 118.700 0.006 0.000 2.205 26 N HA 0.201 4.939 4.740 -0.003 0.000 0.201 26 N C 0.761 176.280 175.510 0.016 0.000 1.128 26 N CA 0.072 53.121 53.050 -0.001 0.000 0.867 26 N CB 0.523 39.002 38.487 -0.014 0.000 0.996 26 N HN 0.477 nan 8.380 nan 0.000 0.503 27 G N 1.713 110.530 108.800 0.029 0.000 2.651 27 G HA2 0.234 4.192 3.960 -0.003 0.000 0.260 27 G HA3 0.234 4.192 3.960 -0.003 0.000 0.260 27 G C -2.543 172.390 174.900 0.056 0.000 1.216 27 G CA -0.618 44.505 45.100 0.038 0.000 0.913 27 G HN -0.044 nan 8.290 nan 0.000 0.535 28 P HA 0.191 nan 4.420 nan 0.000 0.268 28 P C -0.412 176.951 177.300 0.105 0.000 1.208 28 P CA -0.284 62.863 63.100 0.079 0.000 0.777 28 P CB 0.863 32.603 31.700 0.067 0.000 0.875 29 V N 3.026 123.022 119.914 0.136 0.000 2.398 29 V HA 0.277 4.396 4.120 -0.003 0.000 0.286 29 V C 0.451 176.667 176.094 0.203 0.000 1.026 29 V CA -0.542 61.870 62.300 0.186 0.000 0.868 29 V CB 1.198 33.159 31.823 0.229 0.000 0.982 29 V HN 0.414 nan 8.190 nan 0.000 0.443 30 K N 3.603 124.143 120.400 0.232 0.000 2.248 30 K HA 0.586 4.905 4.320 -0.003 0.000 0.281 30 K C -1.191 175.594 176.600 0.308 0.000 1.054 30 K CA -0.355 56.087 56.287 0.257 0.000 0.903 30 K CB 1.295 33.944 32.500 0.247 0.000 1.077 30 K HN 0.533 nan 8.250 nan 0.000 0.474 31 V N 5.932 125.970 119.914 0.206 0.000 2.357 31 V HA 0.504 4.622 4.120 -0.003 0.000 0.284 31 V C -0.932 175.232 176.094 0.117 0.000 1.018 31 V CA -0.656 61.625 62.300 -0.032 0.000 0.841 31 V CB 0.321 32.129 31.823 -0.024 0.000 0.991 31 V HN 0.904 nan 8.190 nan 0.000 0.437 32 W N 3.896 125.074 121.300 -0.203 0.000 3.213 32 W HA 0.926 5.587 4.660 0.002 0.000 0.318 32 W C -0.173 176.265 176.519 -0.135 0.000 1.248 32 W CA -0.078 57.186 57.345 -0.135 0.000 1.187 32 W CB 1.306 30.715 29.460 -0.084 0.000 1.403 32 W HN 0.965 nan 8.180 nan 0.000 0.556 33 G N 0.542 109.305 108.800 -0.062 0.000 2.367 33 G HA2 0.454 4.412 3.960 -0.003 0.000 0.272 33 G HA3 0.454 4.412 3.960 -0.003 0.000 0.272 33 G C -1.624 173.249 174.900 -0.045 0.000 1.271 33 G CA -0.221 44.796 45.100 -0.138 0.000 0.893 33 G HN 1.095 nan 8.290 nan 0.000 0.485 34 S N -0.992 114.669 115.700 -0.066 0.000 2.536 34 S HA 0.762 5.231 4.470 -0.003 0.000 0.271 34 S C -1.226 173.337 174.600 -0.063 0.000 1.134 34 S CA -0.634 57.534 58.200 -0.053 0.000 0.897 34 S CB 1.074 64.260 63.200 -0.023 0.000 1.094 34 S HN 0.718 nan 8.310 nan 0.000 0.473 35 I N 4.501 125.027 120.570 -0.074 0.000 2.498 35 I HA 0.502 4.670 4.170 -0.003 0.000 0.290 35 I C -0.185 175.891 176.117 -0.068 0.000 1.032 35 I CA -0.750 60.510 61.300 -0.067 0.000 1.073 35 I CB 2.043 39.993 38.000 -0.083 0.000 1.251 35 I HN 0.611 nan 8.210 nan 0.000 0.426 36 K N 2.933 123.300 120.400 -0.055 0.000 2.346 36 K HA 0.827 5.145 4.320 -0.003 0.000 0.238 36 K C 0.523 177.088 176.600 -0.058 0.000 1.039 36 K CA -0.593 55.662 56.287 -0.053 0.000 0.861 36 K CB 1.794 34.274 32.500 -0.034 0.000 1.278 36 K HN 0.726 nan 8.250 nan 0.000 0.460 37 G N 0.134 108.905 108.800 -0.049 0.000 2.136 37 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.242 37 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.242 37 G C -0.328 174.533 174.900 -0.065 0.000 0.989 37 G CA 0.159 45.232 45.100 -0.044 0.000 0.682 37 G HN 0.340 nan 8.290 nan 0.000 0.522 38 L N 1.342 122.507 121.223 -0.098 0.000 2.343 38 L HA 0.593 4.931 4.340 -0.003 0.000 0.275 38 L C 1.401 178.259 176.870 -0.021 0.000 1.056 38 L CA -0.377 54.363 54.840 -0.167 0.000 0.804 38 L CB 1.378 43.221 42.059 -0.360 0.000 1.203 38 L HN 0.334 nan 8.230 nan 0.000 0.440 39 T N -1.400 113.208 114.554 0.089 0.000 2.901 39 T HA 0.097 4.445 4.350 -0.003 0.000 0.301 39 T C 0.060 174.909 174.700 0.248 0.000 1.012 39 T CA -0.741 61.458 62.100 0.165 0.000 1.135 39 T CB 0.876 69.850 68.868 0.177 0.000 0.936 39 T HN 0.642 nan 8.240 nan 0.000 0.539 40 E N 1.646 121.922 120.200 0.128 0.000 2.608 40 E HA 0.348 4.696 4.350 -0.003 0.000 0.259 40 E C 0.808 177.465 176.600 0.095 0.000 0.951 40 E CA 0.931 57.391 56.400 0.100 0.000 0.945 40 E CB -0.555 29.175 29.700 0.051 0.000 0.916 40 E HN 1.145 nan 8.360 nan 0.000 0.477 41 G N 2.619 111.470 108.800 0.086 0.000 2.318 41 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.367 41 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.367 41 G C -1.037 173.866 174.900 0.004 0.000 1.260 41 G CA -0.583 44.524 45.100 0.011 0.000 1.055 41 G HN 0.552 nan 8.290 nan 0.000 0.484 42 L N 1.467 122.627 121.223 -0.105 0.000 2.326 42 L HA 0.543 4.881 4.340 -0.003 0.000 0.278 42 L C 0.100 176.806 176.870 -0.272 0.000 1.092 42 L CA -0.613 54.178 54.840 -0.082 0.000 0.810 42 L CB 1.009 43.037 42.059 -0.051 0.000 1.153 42 L HN 0.535 nan 8.230 nan 0.000 0.439 43 H N 1.895 120.994 119.070 0.049 0.000 2.689 43 H HA 0.209 4.764 4.556 -0.000 0.000 0.346 43 H C 0.026 175.436 175.328 0.138 0.000 1.037 43 H CA -0.720 55.383 56.048 0.092 0.000 1.234 43 H CB 2.029 31.843 29.762 0.086 0.000 1.572 43 H HN 0.767 nan 8.280 nan 0.000 0.524 44 G N 1.964 110.913 108.800 0.249 0.000 2.321 44 G HA2 0.146 4.104 3.960 -0.003 0.000 0.237 44 G HA3 0.146 4.104 3.960 -0.003 0.000 0.237 44 G C -0.908 174.218 174.900 0.377 0.000 1.282 44 G CA 0.251 45.483 45.100 0.220 0.000 0.886 44 G HN 0.395 nan 8.290 nan 0.000 0.528 45 F N 4.989 125.005 119.950 0.111 0.000 2.671 45 F HA 0.608 5.131 4.527 -0.006 0.000 0.332 45 F C -0.057 175.780 175.800 0.062 0.000 1.189 45 F CA -1.121 56.942 58.000 0.106 0.000 0.988 45 F CB 1.204 40.254 39.000 0.083 0.000 1.258 45 F HN 0.691 nan 8.300 nan 0.000 0.471 46 R N 3.956 124.295 120.500 -0.267 0.000 2.752 46 R HA 0.695 5.033 4.340 -0.003 0.000 0.271 46 R C -2.377 173.756 176.300 -0.278 0.000 1.026 46 R CA -0.842 55.089 56.100 -0.281 0.000 0.901 46 R CB 1.033 31.132 30.300 -0.335 0.000 1.243 46 R HN 0.278 nan 8.270 nan 0.000 0.463 47 V N 2.032 121.843 119.914 -0.172 0.000 2.370 47 V HA 0.314 4.432 4.120 -0.003 0.000 0.279 47 V C 0.244 176.319 176.094 -0.031 0.000 1.029 47 V CA -0.621 61.619 62.300 -0.100 0.000 0.870 47 V CB 1.291 33.082 31.823 -0.053 0.000 0.984 47 V HN 0.563 nan 8.190 nan 0.000 0.451 48 Q N 2.216 121.996 119.800 -0.033 0.000 2.260 48 Q HA 0.242 4.580 4.340 -0.003 0.000 0.242 48 Q C 1.102 177.045 176.000 -0.096 0.000 0.932 48 Q CA -0.352 55.457 55.803 0.011 0.000 0.891 48 Q CB 1.715 30.483 28.738 0.049 0.000 1.222 48 Q HN 0.803 nan 8.270 nan 0.000 0.453 49 E N 1.523 121.618 120.200 -0.176 0.000 2.085 49 E HA -0.146 4.202 4.350 -0.003 0.000 0.194 49 E C -0.513 175.699 176.600 -0.645 0.000 0.994 49 E CA 1.028 57.149 56.400 -0.465 0.000 0.801 49 E CB 0.245 29.478 29.700 -0.779 0.000 0.743 49 E HN 0.361 nan 8.360 nan 0.000 0.453 50 F N -0.766 119.152 119.950 -0.054 0.000 2.425 50 F HA 0.416 4.940 4.527 -0.005 0.000 0.331 50 F C 1.076 176.827 175.800 -0.082 0.000 1.085 50 F CA -0.636 57.322 58.000 -0.070 0.000 1.028 50 F CB 1.618 40.596 39.000 -0.037 0.000 1.177 50 F HN -0.136 nan 8.300 nan 0.000 0.487 51 G N 1.029 109.886 108.800 0.096 0.000 3.581 51 G HA2 0.097 4.055 3.960 -0.003 0.000 0.255 51 G HA3 0.097 4.055 3.960 -0.003 0.000 0.255 51 G C -0.802 174.123 174.900 0.041 0.000 1.121 51 G CA -0.093 45.021 45.100 0.022 0.000 1.739 51 G HN 0.492 nan 8.290 nan 0.000 0.646 52 D N 0.395 120.841 120.400 0.076 0.000 2.440 52 D HA 0.215 4.853 4.640 -0.003 0.000 0.239 52 D C -0.055 176.262 176.300 0.028 0.000 1.084 52 D CA -0.634 53.389 54.000 0.038 0.000 0.843 52 D CB 0.905 41.717 40.800 0.019 0.000 1.097 52 D HN -0.000 nan 8.370 nan 0.000 0.531 53 N N 1.892 120.597 118.700 0.008 0.000 2.351 53 N HA 0.014 4.752 4.740 -0.003 0.000 0.254 53 N C 1.277 176.785 175.510 -0.004 0.000 1.241 53 N CA 0.056 53.109 53.050 0.004 0.000 0.883 53 N CB 0.908 39.395 38.487 -0.000 0.000 1.202 53 N HN 0.461 nan 8.380 nan 0.000 0.512 54 T N -2.416 112.132 114.554 -0.009 0.000 2.788 54 T HA -0.029 4.319 4.350 -0.003 0.000 0.268 54 T C 1.306 175.999 174.700 -0.012 0.000 1.044 54 T CA 0.986 63.077 62.100 -0.014 0.000 1.139 54 T CB 0.055 68.909 68.868 -0.023 0.000 0.867 54 T HN 0.121 nan 8.240 nan 0.000 0.454 55 A N 0.773 123.588 122.820 -0.009 0.000 2.827 55 A HA 0.734 5.053 4.320 -0.003 0.000 0.300 55 A C 1.161 178.743 177.584 -0.003 0.000 1.237 55 A CA 0.039 52.072 52.037 -0.007 0.000 0.964 55 A CB -0.839 18.157 19.000 -0.008 0.000 1.143 55 A HN 1.214 nan 8.150 nan 0.000 0.554 56 G N -1.156 107.642 108.800 -0.003 0.000 2.584 56 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.229 56 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.229 56 G C 0.870 175.770 174.900 0.001 0.000 1.320 56 G CA -0.249 44.849 45.100 -0.004 0.000 0.891 56 G HN 0.757 nan 8.290 nan 0.000 0.573 57 c N 0.770 119.367 118.600 -0.004 0.000 2.437 57 c HA 0.069 4.638 4.570 -0.003 0.000 0.283 57 c C 3.134 177.236 174.090 0.020 0.000 1.424 57 c CA 1.970 58.298 56.329 -0.002 0.000 1.782 57 c CB -1.828 40.663 42.510 -0.032 0.000 1.833 57 c HN 0.930 nan 8.230 nan 0.000 0.532 58 T N 0.862 115.429 114.554 0.021 0.000 2.720 58 T HA -0.165 4.183 4.350 -0.003 0.000 0.268 58 T C 1.803 176.535 174.700 0.053 0.000 1.037 58 T CA 1.903 64.025 62.100 0.037 0.000 1.144 58 T CB -0.498 68.385 68.868 0.026 0.000 0.864 58 T HN 0.585 nan 8.240 nan 0.000 0.444 59 S N 1.879 117.602 115.700 0.039 0.000 2.465 59 S HA 0.037 4.505 4.470 -0.003 0.000 0.241 59 S C 2.432 177.093 174.600 0.101 0.000 1.000 59 S CA 0.715 58.938 58.200 0.038 0.000 0.964 59 S CB -0.554 62.652 63.200 0.009 0.000 0.763 59 S HN 0.681 nan 8.310 nan 0.000 0.512 60 A N 1.075 123.967 122.820 0.119 0.000 2.119 60 A HA 0.441 4.759 4.320 -0.003 0.000 0.217 60 A C 1.489 179.227 177.584 0.257 0.000 1.153 60 A CA 0.949 53.092 52.037 0.177 0.000 0.692 60 A CB -1.051 18.004 19.000 0.090 0.000 0.799 60 A HN 0.853 nan 8.150 nan 0.000 0.458 61 G N -0.737 108.200 108.800 0.228 0.000 2.593 61 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.237 61 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.237 61 G C -2.487 172.485 174.900 0.120 0.000 1.312 61 G CA -0.232 45.003 45.100 0.226 0.000 0.896 61 G HN 0.501 nan 8.290 nan 0.000 0.574 62 P HA 0.215 nan 4.420 nan 0.000 0.273 62 P C 0.046 177.355 177.300 0.016 0.000 1.250 62 P CA -0.103 62.972 63.100 -0.042 0.000 0.793 62 P CB 0.066 31.698 31.700 -0.113 0.000 1.011 63 H N -0.533 118.450 119.070 -0.144 0.000 2.972 63 H HA -0.021 4.533 4.556 -0.003 0.000 0.343 63 H C 0.251 175.492 175.328 -0.146 0.000 1.054 63 H CA -0.693 55.288 56.048 -0.112 0.000 1.412 63 H CB -0.077 29.661 29.762 -0.040 0.000 1.385 63 H HN 0.310 nan 8.280 nan 0.000 0.600 64 F N 3.329 123.225 119.950 -0.091 0.000 2.590 64 F HA -0.051 4.475 4.527 -0.001 0.000 0.389 64 F C 0.208 175.927 175.800 -0.135 0.000 1.049 64 F CA -0.264 57.637 58.000 -0.165 0.000 1.199 64 F CB -0.149 38.758 39.000 -0.154 0.000 1.058 64 F HN 0.502 nan 8.300 nan 0.000 0.556 65 N N 7.729 126.162 118.700 -0.446 0.000 2.697 65 N HA 0.300 5.038 4.740 -0.003 0.000 0.253 65 N C -2.204 173.079 175.510 -0.378 0.000 1.604 65 N CA -1.254 51.556 53.050 -0.398 0.000 0.772 65 N CB 0.589 38.886 38.487 -0.316 0.000 1.267 65 N HN 0.254 nan 8.380 nan 0.000 0.510 66 P HA 0.014 nan 4.420 nan 0.000 0.233 66 P C 0.700 177.898 177.300 -0.171 0.000 1.167 66 P CA 0.616 63.533 63.100 -0.305 0.000 0.770 66 P CB 0.530 32.036 31.700 -0.324 0.000 0.837 67 L N -0.956 120.158 121.223 -0.183 0.000 2.628 67 L HA 0.174 4.512 4.340 -0.003 0.000 0.229 67 L C 0.342 177.181 176.870 -0.051 0.000 1.137 67 L CA -0.124 54.663 54.840 -0.089 0.000 0.909 67 L CB -0.622 41.388 42.059 -0.082 0.000 1.137 67 L HN -0.181 nan 8.230 nan 0.000 0.470 68 S N 0.867 116.535 115.700 -0.053 0.000 3.628 68 S HA -0.169 4.299 4.470 -0.003 0.000 0.373 68 S C 0.458 175.071 174.600 0.021 0.000 0.968 68 S CA 0.694 58.885 58.200 -0.015 0.000 1.215 68 S CB -1.131 62.062 63.200 -0.012 0.000 0.912 68 S HN 0.494 nan 8.310 nan 0.000 0.495 69 R N 0.316 120.855 120.500 0.064 0.000 2.810 69 R HA 0.525 4.863 4.340 -0.003 0.000 0.245 69 R C 0.224 176.580 176.300 0.093 0.000 1.168 69 R CA -0.973 55.157 56.100 0.050 0.000 1.096 69 R CB 0.888 31.185 30.300 -0.004 0.000 1.259 69 R HN 0.174 nan 8.270 nan 0.000 0.518 70 K N 0.538 120.920 120.400 -0.029 0.000 2.098 70 K HA 0.117 4.436 4.320 -0.003 0.000 0.257 70 K C -0.306 176.043 176.600 -0.417 0.000 0.999 70 K CA -0.510 55.728 56.287 -0.082 0.000 0.924 70 K CB 0.686 33.160 32.500 -0.043 0.000 1.028 70 K HN 0.425 nan 8.250 nan 0.000 0.466 71 H N -0.333 118.376 119.070 -0.602 0.000 2.897 71 H HA 0.262 4.816 4.556 -0.003 0.000 0.347 71 H C -0.002 175.157 175.328 -0.282 0.000 1.068 71 H CA 1.203 56.868 56.048 -0.638 0.000 1.426 71 H CB 0.547 30.193 29.762 -0.195 0.000 1.410 71 H HN 0.679 nan 8.280 nan 0.000 0.597 72 G N 1.789 110.109 108.800 -0.801 0.000 2.600 72 G HA2 0.465 4.423 3.960 -0.003 0.000 0.293 72 G HA3 0.465 4.423 3.960 -0.003 0.000 0.293 72 G C -0.348 174.266 174.900 -0.476 0.000 1.408 72 G CA -0.520 44.293 45.100 -0.478 0.000 0.782 72 G HN 0.880 nan 8.290 nan 0.000 0.482 73 G N -0.526 108.134 108.800 -0.233 0.000 2.636 73 G HA2 0.481 4.439 3.960 -0.003 0.000 0.246 73 G HA3 0.481 4.439 3.960 -0.003 0.000 0.246 73 G C -0.738 174.099 174.900 -0.106 0.000 1.216 73 G CA -0.536 44.483 45.100 -0.136 0.000 0.854 73 G HN 0.379 nan 8.290 nan 0.000 0.572 74 P HA -0.059 nan 4.420 nan 0.000 0.222 74 P C 1.010 178.303 177.300 -0.013 0.000 1.147 74 P CA 1.200 64.290 63.100 -0.017 0.000 0.790 74 P CB 0.178 31.896 31.700 0.031 0.000 0.780 75 K N -1.419 118.971 120.400 -0.017 0.000 2.374 75 K HA 0.169 4.487 4.320 -0.003 0.000 0.196 75 K C -0.085 176.500 176.600 -0.025 0.000 1.023 75 K CA -0.321 55.959 56.287 -0.012 0.000 1.103 75 K CB -0.050 32.449 32.500 -0.002 0.000 0.848 75 K HN -0.071 nan 8.250 nan 0.000 0.528 76 D N 3.357 123.729 120.400 -0.046 0.000 2.302 76 D HA -0.039 4.599 4.640 -0.003 0.000 0.248 76 D C 0.961 177.229 176.300 -0.052 0.000 1.094 76 D CA -0.124 53.843 54.000 -0.055 0.000 0.897 76 D CB 1.408 42.157 40.800 -0.084 0.000 1.200 76 D HN 0.348 nan 8.370 nan 0.000 0.429 77 E N 0.948 121.123 120.200 -0.041 0.000 2.347 77 E HA -0.122 4.226 4.350 -0.003 0.000 0.196 77 E C -0.157 176.415 176.600 -0.047 0.000 1.008 77 E CA 0.685 57.064 56.400 -0.035 0.000 0.852 77 E CB 0.306 29.992 29.700 -0.023 0.000 0.783 77 E HN 0.269 nan 8.360 nan 0.000 0.505 78 E N 1.533 121.694 120.200 -0.066 0.000 2.102 78 E HA 0.261 4.609 4.350 -0.003 0.000 0.263 78 E C -0.643 175.872 176.600 -0.142 0.000 0.894 78 E CA -0.398 55.950 56.400 -0.087 0.000 0.746 78 E CB 1.288 30.942 29.700 -0.077 0.000 1.129 78 E HN 0.281 nan 8.360 nan 0.000 0.416 79 R N 0.632 121.039 120.500 -0.156 0.000 2.734 79 R HA 0.443 4.782 4.340 -0.003 0.000 0.271 79 R C -0.766 175.425 176.300 -0.180 0.000 1.021 79 R CA -0.806 55.152 56.100 -0.237 0.000 0.893 79 R CB 0.573 30.760 30.300 -0.188 0.000 1.244 79 R HN 0.288 nan 8.270 nan 0.000 0.464 80 H N -0.025 119.007 119.070 -0.065 0.000 2.707 80 H HA 0.084 4.638 4.556 -0.003 0.000 0.359 80 H C 0.921 176.168 175.328 -0.135 0.000 1.113 80 H CA -0.383 55.619 56.048 -0.077 0.000 1.422 80 H CB 1.245 31.041 29.762 0.058 0.000 1.443 80 H HN 0.300 nan 8.280 nan 0.000 0.591 81 V N 2.867 122.693 119.914 -0.147 0.000 2.317 81 V HA -0.275 3.843 4.120 -0.003 0.000 0.251 81 V C 2.352 178.426 176.094 -0.033 0.000 1.065 81 V CA 2.405 64.563 62.300 -0.237 0.000 1.049 81 V CB -0.781 30.655 31.823 -0.645 0.000 0.651 81 V HN 1.100 nan 8.190 nan 0.000 0.450 82 G N -0.790 108.039 108.800 0.049 0.000 2.776 82 G HA2 -0.100 3.859 3.960 -0.003 0.000 0.209 82 G HA3 -0.100 3.859 3.960 -0.003 0.000 0.209 82 G C 0.252 175.178 174.900 0.043 0.000 1.145 82 G CA 0.038 45.201 45.100 0.105 0.000 0.791 82 G HN 0.469 nan 8.290 nan 0.000 0.530 83 D N 0.628 121.062 120.400 0.057 0.000 2.374 83 D HA 0.235 4.873 4.640 -0.003 0.000 0.240 83 D C 0.843 177.157 176.300 0.022 0.000 1.229 83 D CA 0.050 54.064 54.000 0.024 0.000 0.895 83 D CB 1.181 41.941 40.800 -0.066 0.000 1.046 83 D HN 0.113 nan 8.370 nan 0.000 0.498 84 L N 1.588 122.841 121.223 0.051 0.000 2.965 84 L HA 0.274 4.612 4.340 -0.003 0.000 0.254 84 L C 1.536 178.532 176.870 0.210 0.000 1.220 84 L CA -0.405 54.520 54.840 0.143 0.000 1.023 84 L CB -0.079 42.096 42.059 0.194 0.000 1.355 84 L HN 0.534 nan 8.230 nan 0.000 0.545 85 G N 1.056 109.936 108.800 0.133 0.000 2.531 85 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.274 85 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.274 85 G C -0.141 174.863 174.900 0.174 0.000 1.159 85 G CA -0.305 44.867 45.100 0.120 0.000 0.969 85 G HN 0.334 nan 8.290 nan 0.000 0.554 86 N N 0.315 119.094 118.700 0.132 0.000 2.284 86 N HA 0.562 5.300 4.740 -0.003 0.000 0.300 86 N C 0.086 175.623 175.510 0.046 0.000 1.047 86 N CA 0.256 53.374 53.050 0.114 0.000 0.821 86 N CB 2.256 40.783 38.487 0.068 0.000 1.337 86 N HN 1.180 nan 8.380 nan 0.000 0.482 87 V N -0.579 119.335 119.914 0.000 0.000 2.716 87 V HA 0.666 4.784 4.120 -0.003 0.000 0.304 87 V C 0.186 176.285 176.094 0.009 0.000 1.053 87 V CA -0.276 61.958 62.300 -0.110 0.000 0.984 87 V CB 1.488 33.103 31.823 -0.346 0.000 1.021 87 V HN 0.534 nan 8.190 nan 0.000 0.467 88 T N 3.808 118.356 114.554 -0.009 0.000 2.772 88 T HA 0.726 5.074 4.350 -0.003 0.000 0.288 88 T C 0.085 174.807 174.700 0.037 0.000 0.994 88 T CA 0.151 62.271 62.100 0.034 0.000 0.951 88 T CB 1.076 69.949 68.868 0.009 0.000 0.933 88 T HN 1.310 nan 8.240 nan 0.000 0.447 89 A N 3.739 126.619 122.820 0.100 0.000 2.328 89 A HA 0.582 4.900 4.320 -0.003 0.000 0.284 89 A C 0.517 178.128 177.584 0.046 0.000 1.160 89 A CA -0.852 51.221 52.037 0.059 0.000 0.818 89 A CB 0.205 19.252 19.000 0.079 0.000 1.087 89 A HN 0.867 nan 8.150 nan 0.000 0.504 90 D N 1.880 122.291 120.400 0.019 0.000 2.376 90 D HA 0.090 4.728 4.640 -0.003 0.000 0.268 90 D C 0.723 177.035 176.300 0.019 0.000 1.252 90 D CA -0.138 53.871 54.000 0.015 0.000 1.041 90 D CB 0.300 41.103 40.800 0.005 0.000 1.109 90 D HN 0.400 nan 8.370 nan 0.000 0.552 91 K N -1.190 119.218 120.400 0.013 0.000 2.280 91 K HA -0.069 4.249 4.320 -0.003 0.000 0.202 91 K C 0.844 177.450 176.600 0.011 0.000 1.047 91 K CA 1.105 57.400 56.287 0.013 0.000 0.942 91 K CB 0.028 32.534 32.500 0.009 0.000 0.739 91 K HN 0.355 nan 8.250 nan 0.000 0.457 92 D N -0.805 119.599 120.400 0.006 0.000 2.340 92 D HA 0.029 4.668 4.640 -0.003 0.000 0.220 92 D C 0.960 177.259 176.300 -0.001 0.000 1.039 92 D CA 0.793 54.794 54.000 0.002 0.000 0.866 92 D CB 0.822 41.621 40.800 -0.001 0.000 0.913 92 D HN 0.380 nan 8.370 nan 0.000 0.523 93 G N 0.581 109.381 108.800 0.001 0.000 2.157 93 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.248 93 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.248 93 G C 0.316 175.199 174.900 -0.029 0.000 0.979 93 G CA 0.117 45.211 45.100 -0.009 0.000 0.650 93 G HN 0.262 nan 8.290 nan 0.000 0.529 94 V N 1.008 120.909 119.914 -0.021 0.000 2.383 94 V HA 0.715 4.833 4.120 -0.003 0.000 0.275 94 V C 0.697 176.771 176.094 -0.034 0.000 1.036 94 V CA -0.068 62.214 62.300 -0.031 0.000 0.889 94 V CB 1.467 33.278 31.823 -0.021 0.000 0.985 94 V HN 1.115 nan 8.190 nan 0.000 0.459 95 A N 4.004 126.789 122.820 -0.058 0.000 2.280 95 A HA 0.482 4.800 4.320 -0.003 0.000 0.320 95 A C -0.191 177.344 177.584 -0.081 0.000 1.366 95 A CA -0.600 51.394 52.037 -0.072 0.000 0.938 95 A CB -0.035 18.900 19.000 -0.109 0.000 1.157 95 A HN 0.764 nan 8.150 nan 0.000 0.536 96 D N 2.319 122.686 120.400 -0.056 0.000 2.325 96 D HA 0.301 4.939 4.640 -0.003 0.000 0.251 96 D C -0.151 176.110 176.300 -0.065 0.000 1.196 96 D CA 0.384 54.359 54.000 -0.042 0.000 0.866 96 D CB 1.598 42.390 40.800 -0.014 0.000 1.101 96 D HN 0.217 nan 8.370 nan 0.000 0.476 97 V N 1.974 121.839 119.914 -0.080 0.000 2.407 97 V HA 0.373 4.491 4.120 -0.003 0.000 0.278 97 V C 0.526 176.624 176.094 0.006 0.000 1.037 97 V CA -0.349 61.880 62.300 -0.118 0.000 0.900 97 V CB 1.535 33.210 31.823 -0.248 0.000 0.983 97 V HN 0.488 nan 8.190 nan 0.000 0.459 98 S N 5.719 121.424 115.700 0.008 0.000 2.423 98 S HA 0.594 5.062 4.470 -0.003 0.000 0.213 98 S C -0.935 173.695 174.600 0.049 0.000 1.131 98 S CA -0.393 57.845 58.200 0.065 0.000 1.155 98 S CB 0.029 63.250 63.200 0.036 0.000 1.202 98 S HN 0.564 nan 8.310 nan 0.000 0.441 99 I N 2.643 123.261 120.570 0.080 0.000 2.562 99 I HA 0.533 4.701 4.170 -0.003 0.000 0.301 99 I C 0.007 176.188 176.117 0.107 0.000 1.003 99 I CA -0.670 60.683 61.300 0.089 0.000 1.127 99 I CB 2.062 40.138 38.000 0.127 0.000 1.304 99 I HN 0.496 nan 8.210 nan 0.000 0.446 100 E N 3.699 123.954 120.200 0.091 0.000 2.222 100 E HA 0.418 4.766 4.350 -0.003 0.000 0.267 100 E C -1.809 174.852 176.600 0.101 0.000 0.884 100 E CA -0.573 55.885 56.400 0.098 0.000 0.764 100 E CB 2.043 31.785 29.700 0.069 0.000 1.169 100 E HN 0.552 nan 8.360 nan 0.000 0.413 101 D N 1.282 121.754 120.400 0.120 0.000 2.879 101 D HA 0.286 4.924 4.640 -0.003 0.000 0.236 101 D C -0.638 175.728 176.300 0.110 0.000 1.171 101 D CA -0.420 53.648 54.000 0.113 0.000 0.868 101 D CB 1.885 42.766 40.800 0.135 0.000 1.598 101 D HN 0.228 nan 8.370 nan 0.000 0.497 102 S N 1.170 116.925 115.700 0.090 0.000 2.539 102 S HA 0.100 4.569 4.470 -0.003 0.000 0.221 102 S C 1.218 175.880 174.600 0.104 0.000 0.987 102 S CA -0.243 58.008 58.200 0.085 0.000 0.929 102 S CB 0.619 63.856 63.200 0.061 0.000 0.832 102 S HN 0.393 nan 8.310 nan 0.000 0.492 103 V N 1.988 121.974 119.914 0.121 0.000 2.690 103 V HA 0.249 4.368 4.120 -0.003 0.000 0.240 103 V C 1.038 177.273 176.094 0.236 0.000 1.078 103 V CA 0.178 62.577 62.300 0.165 0.000 1.102 103 V CB -0.320 31.552 31.823 0.083 0.000 0.800 103 V HN 0.552 nan 8.190 nan 0.000 0.479 104 I N -0.744 119.927 120.570 0.169 0.000 3.112 104 I HA 0.441 4.610 4.170 -0.003 0.000 0.284 104 I C 0.147 176.377 176.117 0.188 0.000 1.227 104 I CA 0.642 62.056 61.300 0.189 0.000 1.369 104 I CB 0.637 38.734 38.000 0.163 0.000 1.376 104 I HN 0.160 nan 8.210 nan 0.000 0.608 105 S N 2.702 118.501 115.700 0.164 0.000 2.565 105 S HA 0.528 4.996 4.470 -0.003 0.000 0.269 105 S C -0.246 174.382 174.600 0.046 0.000 1.153 105 S CA -0.882 57.386 58.200 0.114 0.000 0.835 105 S CB 1.483 64.754 63.200 0.118 0.000 1.122 105 S HN 0.701 nan 8.310 nan 0.000 0.462 106 L N 2.550 123.790 121.223 0.029 0.000 2.818 106 L HA 0.394 4.732 4.340 -0.003 0.000 0.243 106 L C 0.224 177.090 176.870 -0.007 0.000 1.185 106 L CA -0.086 54.745 54.840 -0.015 0.000 0.988 106 L CB -0.050 42.012 42.059 0.005 0.000 1.292 106 L HN 0.689 nan 8.230 nan 0.000 0.519 107 S N -2.026 113.681 115.700 0.011 0.000 2.636 107 S HA 0.805 5.273 4.470 -0.003 0.000 0.268 107 S C -0.081 174.532 174.600 0.022 0.000 1.159 107 S CA -0.231 57.974 58.200 0.009 0.000 0.815 107 S CB 1.872 65.076 63.200 0.007 0.000 1.130 107 S HN 0.326 nan 8.310 nan 0.000 0.471 108 G N 1.578 110.389 108.800 0.018 0.000 2.698 108 G HA2 -0.159 3.800 3.960 -0.003 0.000 0.233 108 G HA3 -0.159 3.800 3.960 -0.003 0.000 0.233 108 G C -0.132 174.809 174.900 0.068 0.000 1.352 108 G CA 0.737 45.850 45.100 0.021 0.000 0.879 108 G HN 1.456 nan 8.290 nan 0.000 0.567 109 D N -1.304 119.146 120.400 0.082 0.000 2.363 109 D HA 0.055 4.693 4.640 -0.003 0.000 0.220 109 D C 1.359 177.901 176.300 0.404 0.000 0.994 109 D CA 1.556 55.670 54.000 0.190 0.000 0.890 109 D CB -0.331 40.562 40.800 0.155 0.000 0.906 109 D HN 0.764 nan 8.370 nan 0.000 0.530 110 H N -0.868 118.289 119.070 0.145 0.000 2.519 110 H HA 0.227 4.781 4.556 -0.003 0.000 0.289 110 H C 0.140 175.623 175.328 0.259 0.000 1.040 110 H CA -0.818 55.373 56.048 0.238 0.000 1.165 110 H CB 0.193 30.023 29.762 0.114 0.000 1.462 110 H HN 0.135 nan 8.280 nan 0.000 0.555 111 C N 2.569 122.012 119.300 0.239 0.000 2.633 111 C HA 0.013 4.471 4.460 -0.003 0.000 0.415 111 C C 2.035 176.951 174.990 -0.124 0.000 1.393 111 C CA -0.164 58.882 59.018 0.046 0.000 1.700 111 C CB -1.424 26.313 27.740 -0.005 0.000 2.541 111 C HN 0.676 nan 8.230 nan 0.000 0.603 112 I N 4.267 124.726 120.570 -0.185 0.000 3.956 112 I HA 0.355 4.523 4.170 -0.003 0.000 0.333 112 I C 0.543 176.440 176.117 -0.366 0.000 1.302 112 I CA -0.134 60.952 61.300 -0.358 0.000 1.122 112 I CB -0.304 37.528 38.000 -0.281 0.000 1.013 112 I HN 0.459 nan 8.210 nan 0.000 0.405 113 I N 3.469 123.868 120.570 -0.284 0.000 2.683 113 I HA 0.151 4.320 4.170 -0.003 0.000 0.286 113 I C 1.537 177.533 176.117 -0.202 0.000 1.175 113 I CA 1.426 62.584 61.300 -0.236 0.000 1.429 113 I CB 0.538 38.443 38.000 -0.159 0.000 1.371 113 I HN 0.541 nan 8.210 nan 0.000 0.569 114 G N 4.902 113.600 108.800 -0.170 0.000 2.179 114 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.260 114 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.260 114 G C 0.427 175.236 174.900 -0.152 0.000 0.977 114 G CA -0.187 44.834 45.100 -0.131 0.000 0.641 114 G HN 0.603 nan 8.290 nan 0.000 0.533 115 R N -0.584 119.782 120.500 -0.223 0.000 2.843 115 R HA 0.679 5.017 4.340 -0.003 0.000 0.232 115 R C -0.557 175.643 176.300 -0.167 0.000 1.305 115 R CA -0.378 55.578 56.100 -0.241 0.000 1.096 115 R CB 0.670 30.714 30.300 -0.426 0.000 1.455 115 R HN 0.105 nan 8.270 nan 0.000 0.520 116 T N 1.834 116.308 114.554 -0.133 0.000 2.758 116 T HA 0.269 4.617 4.350 -0.003 0.000 0.285 116 T C -0.734 173.913 174.700 -0.088 0.000 0.981 116 T CA -0.553 61.501 62.100 -0.078 0.000 0.965 116 T CB 0.824 69.675 68.868 -0.028 0.000 0.927 116 T HN 0.133 nan 8.240 nan 0.000 0.448 117 L N 5.279 126.458 121.223 -0.074 0.000 2.305 117 L HA 0.747 5.085 4.340 -0.003 0.000 0.281 117 L C -0.494 176.335 176.870 -0.068 0.000 1.085 117 L CA -0.114 54.668 54.840 -0.097 0.000 0.813 117 L CB 1.066 43.115 42.059 -0.018 0.000 1.157 117 L HN 0.450 nan 8.230 nan 0.000 0.436 118 V N 5.912 125.768 119.914 -0.097 0.000 2.841 118 V HA 0.650 4.768 4.120 -0.003 0.000 0.310 118 V C -1.457 174.690 176.094 0.089 0.000 1.090 118 V CA -0.592 61.698 62.300 -0.016 0.000 0.930 118 V CB 2.484 34.293 31.823 -0.023 0.000 1.014 118 V HN 0.601 nan 8.190 nan 0.000 0.425 119 V N 6.307 126.289 119.914 0.114 0.000 2.555 119 V HA 0.680 4.798 4.120 -0.003 0.000 0.302 119 V C -0.585 175.570 176.094 0.101 0.000 1.038 119 V CA -0.250 62.188 62.300 0.230 0.000 0.887 119 V CB 1.749 33.711 31.823 0.231 0.000 0.991 119 V HN 1.012 nan 8.190 nan 0.000 0.434 120 H N 3.283 122.461 119.070 0.179 0.000 2.595 120 H HA 0.326 4.882 4.556 -0.001 0.000 0.346 120 H C 0.579 176.057 175.328 0.250 0.000 1.181 120 H CA -0.061 56.086 56.048 0.166 0.000 1.242 120 H CB 2.241 32.088 29.762 0.140 0.000 1.652 120 H HN 0.856 nan 8.280 nan 0.000 0.548 121 E N 1.337 121.716 120.200 0.299 0.000 2.070 121 E HA -0.144 4.204 4.350 -0.003 0.000 0.197 121 E C -0.305 176.420 176.600 0.208 0.000 1.004 121 E CA 1.433 57.988 56.400 0.258 0.000 0.805 121 E CB 0.365 30.159 29.700 0.156 0.000 0.744 121 E HN 0.439 nan 8.360 nan 0.000 0.451 122 K N -1.088 119.389 120.400 0.128 0.000 2.349 122 K HA 0.572 4.890 4.320 -0.003 0.000 0.243 122 K C -0.883 175.699 176.600 -0.029 0.000 1.058 122 K CA -0.602 55.670 56.287 -0.025 0.000 0.871 122 K CB 1.398 33.900 32.500 0.005 0.000 1.337 122 K HN 0.017 nan 8.250 nan 0.000 0.469 123 A N 1.213 123.991 122.820 -0.069 0.000 2.462 123 A HA 0.015 4.333 4.320 -0.003 0.000 0.243 123 A C -0.251 177.340 177.584 0.011 0.000 1.076 123 A CA 0.078 52.098 52.037 -0.028 0.000 0.773 123 A CB -0.048 18.930 19.000 -0.036 0.000 1.010 123 A HN 0.638 nan 8.150 nan 0.000 0.493 124 D N 1.287 121.713 120.400 0.042 0.000 2.371 124 D HA 0.092 4.731 4.640 -0.003 0.000 0.256 124 D C 0.387 176.732 176.300 0.074 0.000 1.193 124 D CA -0.005 54.041 54.000 0.077 0.000 0.881 124 D CB 0.882 41.764 40.800 0.136 0.000 1.143 124 D HN 0.544 nan 8.370 nan 0.000 0.473 125 D N 3.794 124.239 120.400 0.076 0.000 2.328 125 D HA -0.058 4.580 4.640 -0.003 0.000 0.226 125 D C 1.174 177.517 176.300 0.071 0.000 1.066 125 D CA -0.127 53.907 54.000 0.056 0.000 0.861 125 D CB -0.556 40.266 40.800 0.037 0.000 0.912 125 D HN 0.561 nan 8.370 nan 0.000 0.521 126 L N -1.225 120.068 121.223 0.116 0.000 4.040 126 L HA -0.222 4.116 4.340 -0.003 0.000 0.410 126 L C 1.266 178.149 176.870 0.021 0.000 1.187 126 L CA 0.184 55.046 54.840 0.037 0.000 0.956 126 L CB -2.209 39.845 42.059 -0.008 0.000 2.022 126 L HN 0.409 nan 8.230 nan 0.000 0.897 127 G N -0.360 108.537 108.800 0.162 0.000 2.143 127 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.248 127 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.248 127 G C 0.553 175.478 174.900 0.042 0.000 0.991 127 G CA 0.664 45.835 45.100 0.119 0.000 0.689 127 G HN 0.530 nan 8.290 nan 0.000 0.522 128 K N -0.153 120.268 120.400 0.035 0.000 2.537 128 K HA 0.334 4.652 4.320 -0.003 0.000 0.206 128 K C 1.864 178.473 176.600 0.016 0.000 1.041 128 K CA 0.259 56.555 56.287 0.015 0.000 1.090 128 K CB 0.961 33.464 32.500 0.006 0.000 0.833 128 K HN 0.255 nan 8.250 nan 0.000 0.493 129 G N 0.510 109.323 108.800 0.022 0.000 2.880 129 G HA2 0.069 4.027 3.960 -0.003 0.000 0.209 129 G HA3 0.069 4.027 3.960 -0.003 0.000 0.209 129 G C 0.946 175.852 174.900 0.009 0.000 1.157 129 G CA 0.382 45.491 45.100 0.015 0.000 0.779 129 G HN 0.381 nan 8.290 nan 0.000 0.539 130 G N 0.087 108.892 108.800 0.009 0.000 2.176 130 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.252 130 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.252 130 G C 0.009 174.911 174.900 0.004 0.000 1.024 130 G CA 0.537 45.640 45.100 0.005 0.000 0.755 130 G HN 1.128 nan 8.290 nan 0.000 0.507 131 N N -2.037 116.666 118.700 0.005 0.000 2.774 131 N HA 0.494 5.232 4.740 -0.003 0.000 0.264 131 N C 0.558 176.069 175.510 0.002 0.000 1.415 131 N CA -0.345 52.707 53.050 0.002 0.000 0.815 131 N CB 0.543 39.031 38.487 0.001 0.000 1.514 131 N HN -0.001 nan 8.380 nan 0.000 0.523 132 E N -0.710 119.489 120.200 -0.001 0.000 2.106 132 E HA -0.162 4.186 4.350 -0.003 0.000 0.192 132 E C 0.510 177.105 176.600 -0.008 0.000 0.984 132 E CA 0.983 57.382 56.400 -0.002 0.000 0.806 132 E CB 0.113 29.811 29.700 -0.003 0.000 0.750 132 E HN 0.524 nan 8.360 nan 0.000 0.458 133 E N 0.296 120.487 120.200 -0.015 0.000 2.153 133 E HA -0.128 4.221 4.350 -0.003 0.000 0.194 133 E C 2.003 178.575 176.600 -0.046 0.000 0.988 133 E CA 0.498 56.878 56.400 -0.034 0.000 0.811 133 E CB -0.260 29.422 29.700 -0.030 0.000 0.746 133 E HN 0.099 nan 8.360 nan 0.000 0.466 134 S N 0.287 115.978 115.700 -0.016 0.000 2.370 134 S HA -0.150 4.319 4.470 -0.003 0.000 0.226 134 S C 2.108 176.736 174.600 0.047 0.000 1.033 134 S CA 2.090 60.296 58.200 0.010 0.000 1.011 134 S CB -0.254 62.962 63.200 0.026 0.000 0.852 134 S HN 0.499 nan 8.310 nan 0.000 0.457 135 T N -1.606 112.968 114.554 0.034 0.000 3.085 135 T HA 0.181 4.530 4.350 -0.003 0.000 0.263 135 T C 1.424 176.166 174.700 0.070 0.000 1.127 135 T CA 0.614 62.745 62.100 0.053 0.000 1.103 135 T CB -0.085 68.798 68.868 0.024 0.000 0.921 135 T HN 0.406 nan 8.240 nan 0.000 0.510 136 K N 0.655 121.061 120.400 0.010 0.000 2.240 136 K HA 0.142 4.460 4.320 -0.003 0.000 0.202 136 K C 2.305 178.792 176.600 -0.188 0.000 1.053 136 K CA 1.188 57.464 56.287 -0.018 0.000 0.973 136 K CB 0.412 32.872 32.500 -0.066 0.000 0.924 136 K HN 0.475 nan 8.250 nan 0.000 0.477 137 T N -4.428 109.907 114.554 -0.364 0.000 2.993 137 T HA 0.236 4.584 4.350 -0.003 0.000 0.260 137 T C 1.267 175.561 174.700 -0.677 0.000 0.939 137 T CA 0.466 62.248 62.100 -0.531 0.000 0.886 137 T CB 1.135 69.837 68.868 -0.276 0.000 1.209 137 T HN 0.282 nan 8.240 nan 0.000 0.518 138 G N 2.459 110.926 108.800 -0.555 0.000 2.157 138 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.248 138 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.248 138 G C 0.344 175.200 174.900 -0.072 0.000 0.979 138 G CA 0.047 45.035 45.100 -0.186 0.000 0.650 138 G HN 0.680 nan 8.290 nan 0.000 0.529 139 N N -1.801 116.843 118.700 -0.094 0.000 2.735 139 N HA -0.237 4.501 4.740 -0.003 0.000 0.248 139 N C 1.196 176.689 175.510 -0.028 0.000 1.083 139 N CA 1.468 54.493 53.050 -0.042 0.000 0.703 139 N CB -1.351 37.127 38.487 -0.016 0.000 1.005 139 N HN 1.638 nan 8.380 nan 0.000 0.550 140 A N -0.267 122.513 122.820 -0.068 0.000 2.302 140 A HA 0.502 4.820 4.320 -0.003 0.000 0.219 140 A C 1.523 179.170 177.584 0.105 0.000 1.243 140 A CA 1.216 53.231 52.037 -0.036 0.000 0.856 140 A CB -0.175 18.708 19.000 -0.195 0.000 0.893 140 A HN 1.120 nan 8.150 nan 0.000 0.491 141 G N -0.011 108.854 108.800 0.109 0.000 2.601 141 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.252 141 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.252 141 G C 0.363 175.416 174.900 0.255 0.000 1.294 141 G CA 0.114 45.302 45.100 0.146 0.000 0.912 141 G HN 1.743 nan 8.290 nan 0.000 0.574 142 S N -0.314 115.484 115.700 0.164 0.000 2.593 142 S HA 0.583 5.051 4.470 -0.003 0.000 0.269 142 S C 0.516 175.117 174.600 0.001 0.000 1.334 142 S CA 0.077 58.339 58.200 0.103 0.000 1.015 142 S CB 1.059 64.290 63.200 0.052 0.000 0.912 142 S HN 0.807 nan 8.310 nan 0.000 0.541 143 R N 1.293 121.702 120.500 -0.152 0.000 2.267 143 R HA 0.309 4.648 4.340 -0.003 0.000 0.319 143 R C 0.567 176.774 176.300 -0.155 0.000 1.067 143 R CA -0.309 55.575 56.100 -0.360 0.000 0.936 143 R CB 0.345 30.465 30.300 -0.301 0.000 1.006 143 R HN 0.658 nan 8.270 nan 0.000 0.452 144 L N 1.424 122.570 121.223 -0.128 0.000 2.221 144 L HA 0.263 4.601 4.340 -0.003 0.000 0.202 144 L C 0.740 177.582 176.870 -0.046 0.000 1.074 144 L CA 0.470 55.279 54.840 -0.051 0.000 0.795 144 L CB 0.150 42.197 42.059 -0.019 0.000 0.960 144 L HN 0.660 nan 8.230 nan 0.000 0.458 145 A N -0.889 121.902 122.820 -0.048 0.000 2.594 145 A HA 0.619 4.937 4.320 -0.003 0.000 0.295 145 A C -1.180 176.392 177.584 -0.021 0.000 1.071 145 A CA -0.533 51.489 52.037 -0.026 0.000 0.685 145 A CB 1.379 20.372 19.000 -0.011 0.000 1.285 145 A HN 0.282 nan 8.150 nan 0.000 0.405 146 c N -0.884 117.709 118.600 -0.012 0.000 3.321 146 c HA 1.058 5.627 4.570 -0.003 0.000 0.329 146 c C 0.096 174.185 174.090 -0.001 0.000 1.394 146 c CA 0.001 56.325 56.329 -0.008 0.000 1.291 146 c CB 1.216 43.713 42.510 -0.021 0.000 1.606 146 c HN 2.472 nan 8.230 nan 0.000 0.463 147 G N -0.205 108.594 108.800 -0.000 0.000 2.623 147 G HA2 0.639 4.597 3.960 -0.003 0.000 0.290 147 G HA3 0.639 4.597 3.960 -0.003 0.000 0.290 147 G C -1.653 173.239 174.900 -0.013 0.000 1.437 147 G CA -0.461 44.637 45.100 -0.002 0.000 0.798 147 G HN 1.373 nan 8.290 nan 0.000 0.488 148 V N 0.944 120.846 119.914 -0.020 0.000 2.498 148 V HA 0.315 4.433 4.120 -0.003 0.000 0.279 148 V C 0.548 176.613 176.094 -0.049 0.000 1.048 148 V CA -0.367 61.909 62.300 -0.041 0.000 0.967 148 V CB 1.241 33.043 31.823 -0.036 0.000 0.988 148 V HN 0.533 nan 8.190 nan 0.000 0.473 149 I N 4.353 124.865 120.570 -0.097 0.000 2.436 149 I HA 0.399 4.568 4.170 -0.003 0.000 0.289 149 I C 1.027 177.071 176.117 -0.121 0.000 1.083 149 I CA 0.656 61.874 61.300 -0.136 0.000 1.372 149 I CB 0.579 38.389 38.000 -0.318 0.000 1.408 149 I HN 0.773 nan 8.210 nan 0.000 0.516 150 G N 6.480 115.238 108.800 -0.071 0.000 2.489 150 G HA2 0.676 4.634 3.960 -0.003 0.000 0.327 150 G HA3 0.676 4.634 3.960 -0.003 0.000 0.327 150 G C -0.434 174.438 174.900 -0.046 0.000 1.189 150 G CA -0.846 44.221 45.100 -0.055 0.000 0.962 150 G HN 0.475 nan 8.290 nan 0.000 0.486 151 I N 1.103 121.651 120.570 -0.036 0.000 2.556 151 I HA 0.356 4.524 4.170 -0.003 0.000 0.284 151 I C 0.885 177.001 176.117 -0.001 0.000 1.114 151 I CA 0.081 61.370 61.300 -0.019 0.000 1.418 151 I CB 1.086 39.076 38.000 -0.017 0.000 1.394 151 I HN 0.469 nan 8.210 nan 0.000 0.552 152 A N 6.200 129.028 122.820 0.014 0.000 2.330 152 A HA 0.470 4.788 4.320 -0.003 0.000 0.329 152 A C -0.264 177.338 177.584 0.030 0.000 1.135 152 A CA -0.584 51.467 52.037 0.023 0.000 0.817 152 A CB 1.305 20.323 19.000 0.031 0.000 1.269 152 A HN 0.741 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481