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 1bhn_1_B DATA FIRST_RESID 2 DATA SEQUENCE ANSERTFIAI KPDGVQRGLI GEIIKRFEQK GFRLVAMKFM RASEDLLKEH DATA SEQUENCE YIDLKDRPFF AGLVKYMHSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVESAEKEIA LWFHPEELVN YKSCAQNWIY DATA SEQUENCE E 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.569 177.584 -0.024 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 N N 0.320 118.962 118.700 -0.098 0.000 2.398 3 N HA 0.075 4.815 4.740 0.000 0.000 0.188 3 N C 1.189 176.600 175.510 -0.165 0.000 1.122 3 N CA 1.185 54.096 53.050 -0.232 0.000 0.866 3 N CB 0.264 38.516 38.487 -0.392 0.000 0.970 3 N HN 0.396 nan 8.380 nan 0.000 0.462 4 S N -1.132 114.521 115.700 -0.078 0.000 2.559 4 S HA 0.092 4.562 4.470 0.000 0.000 0.226 4 S C 0.361 174.956 174.600 -0.009 0.000 1.030 4 S CA -0.460 57.713 58.200 -0.044 0.000 0.956 4 S CB 0.540 63.708 63.200 -0.053 0.000 0.900 4 S HN 0.254 nan 8.310 nan 0.000 0.510 5 E N 1.693 121.894 120.200 0.001 0.000 2.739 5 E HA -0.039 4.312 4.350 0.000 0.000 0.278 5 E C -0.316 176.285 176.600 0.002 0.000 0.978 5 E CA 0.715 57.118 56.400 0.005 0.000 0.978 5 E CB 0.348 30.057 29.700 0.016 0.000 0.982 5 E HN 0.228 nan 8.360 nan 0.000 0.469 6 R N 1.245 121.740 120.500 -0.010 0.000 2.698 6 R HA 0.440 4.780 4.340 0.000 0.000 0.275 6 R C -1.022 175.270 176.300 -0.014 0.000 1.001 6 R CA -0.565 55.529 56.100 -0.011 0.000 0.896 6 R CB 2.407 32.700 30.300 -0.012 0.000 1.218 6 R HN 0.444 nan 8.270 nan 0.000 0.462 7 T N 0.786 115.331 114.554 -0.015 0.000 2.901 7 T HA 0.513 4.863 4.350 0.000 0.000 0.293 7 T C -1.698 173.011 174.700 0.015 0.000 1.084 7 T CA -0.605 61.488 62.100 -0.011 0.000 1.008 7 T CB 0.851 69.679 68.868 -0.067 0.000 1.170 7 T HN 0.372 nan 8.240 nan 0.000 0.509 8 F N 5.216 125.104 119.950 -0.104 0.000 2.350 8 F HA 0.620 5.147 4.527 0.000 0.000 0.365 8 F C -0.950 174.755 175.800 -0.157 0.000 1.122 8 F CA -1.061 56.861 58.000 -0.129 0.000 1.139 8 F CB 0.214 39.132 39.000 -0.136 0.000 1.220 8 F HN 0.292 nan 8.300 nan 0.000 0.499 9 I N 5.949 125.941 120.570 -0.962 0.000 2.378 9 I HA 0.537 4.707 4.170 0.000 0.000 0.291 9 I C -0.289 175.208 176.117 -1.033 0.000 0.992 9 I CA -0.835 59.992 61.300 -0.788 0.000 1.154 9 I CB 1.007 38.736 38.000 -0.452 0.000 1.315 9 I HN 0.704 nan 8.210 nan 0.000 0.448 10 A N 7.854 130.230 122.820 -0.739 0.000 2.353 10 A HA 0.749 5.069 4.320 0.000 0.000 0.299 10 A C -0.530 176.994 177.584 -0.101 0.000 1.089 10 A CA -0.520 51.270 52.037 -0.411 0.000 0.736 10 A CB 0.864 19.671 19.000 -0.321 0.000 1.195 10 A HN 0.596 nan 8.150 nan 0.000 0.447 11 I N 2.644 123.197 120.570 -0.028 0.000 2.441 11 I HA 0.160 4.330 4.170 0.000 0.000 0.287 11 I C 0.564 176.731 176.117 0.083 0.000 1.049 11 I CA -0.274 61.052 61.300 0.044 0.000 1.381 11 I CB 1.009 39.041 38.000 0.053 0.000 1.409 11 I HN 0.581 nan 8.210 nan 0.000 0.523 12 K N 7.238 127.701 120.400 0.105 0.000 2.319 12 K HA 0.129 4.450 4.320 0.000 0.000 0.265 12 K C -1.529 175.111 176.600 0.067 0.000 1.000 12 K CA -1.262 55.084 56.287 0.099 0.000 0.943 12 K CB 0.373 32.990 32.500 0.195 0.000 0.950 12 K HN 0.277 nan 8.250 nan 0.000 0.485 13 P HA -0.225 nan 4.420 nan 0.000 0.217 13 P C 0.631 177.964 177.300 0.055 0.000 1.148 13 P CA 1.438 64.516 63.100 -0.036 0.000 0.828 13 P CB 0.048 31.601 31.700 -0.246 0.000 0.783 14 D N -1.040 119.443 120.400 0.139 0.000 2.224 14 D HA -0.074 4.566 4.640 0.000 0.000 0.205 14 D C 2.101 178.465 176.300 0.107 0.000 0.965 14 D CA 1.420 55.524 54.000 0.174 0.000 0.852 14 D CB -1.316 39.635 40.800 0.251 0.000 0.947 14 D HN 0.139 nan 8.370 nan 0.000 0.494 15 G N 1.087 109.946 108.800 0.099 0.000 2.394 15 G HA2 -0.122 3.838 3.960 0.000 0.000 0.215 15 G HA3 -0.122 3.838 3.960 0.000 0.000 0.215 15 G C 1.909 176.832 174.900 0.039 0.000 1.165 15 G CA 0.900 46.032 45.100 0.052 0.000 0.784 15 G HN 0.260 nan 8.290 nan 0.000 0.535 16 V N 0.518 120.477 119.914 0.075 0.000 2.282 16 V HA -0.218 3.902 4.120 0.000 0.000 0.249 16 V C 2.957 179.089 176.094 0.063 0.000 1.057 16 V CA 1.943 64.298 62.300 0.092 0.000 1.032 16 V CB -0.404 31.537 31.823 0.196 0.000 0.645 16 V HN 0.255 nan 8.190 nan 0.000 0.447 17 Q N -0.186 119.654 119.800 0.067 0.000 2.123 17 Q HA -0.031 4.310 4.340 0.000 0.000 0.199 17 Q C 2.293 178.312 176.000 0.032 0.000 0.966 17 Q CA 1.165 57.001 55.803 0.055 0.000 0.845 17 Q CB -0.220 28.558 28.738 0.066 0.000 0.907 17 Q HN 0.603 nan 8.270 nan 0.000 0.439 18 R N -0.398 120.117 120.500 0.026 0.000 2.313 18 R HA 0.118 4.459 4.340 0.000 0.000 0.199 18 R C 0.607 176.886 176.300 -0.034 0.000 0.958 18 R CA 0.558 56.660 56.100 0.003 0.000 1.047 18 R CB 0.118 30.422 30.300 0.007 0.000 0.955 18 R HN 0.253 nan 8.270 nan 0.000 0.481 19 G N 1.738 110.518 108.800 -0.034 0.000 2.289 19 G HA2 -0.226 3.734 3.960 0.000 0.000 0.280 19 G HA3 -0.226 3.734 3.960 0.000 0.000 0.280 19 G C 0.125 174.960 174.900 -0.108 0.000 1.089 19 G CA -0.185 44.880 45.100 -0.058 0.000 0.939 19 G HN 0.314 nan 8.290 nan 0.000 0.499 20 L N -1.056 120.096 121.223 -0.119 0.000 3.062 20 L HA 0.472 4.812 4.340 0.000 0.000 0.255 20 L C 1.986 178.790 176.870 -0.110 0.000 1.274 20 L CA -0.468 54.256 54.840 -0.192 0.000 1.047 20 L CB 0.021 41.863 42.059 -0.362 0.000 1.402 20 L HN 0.304 nan 8.230 nan 0.000 0.550 21 I N 0.068 120.599 120.570 -0.066 0.000 2.494 21 I HA 0.040 4.210 4.170 0.000 0.000 0.250 21 I C 2.573 178.689 176.117 -0.002 0.000 1.112 21 I CA 1.085 62.370 61.300 -0.026 0.000 1.438 21 I CB -0.366 37.608 38.000 -0.042 0.000 1.111 21 I HN 0.377 nan 8.210 nan 0.000 0.431 22 G N 0.787 109.575 108.800 -0.019 0.000 2.459 22 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 22 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 22 G C 1.548 176.471 174.900 0.038 0.000 1.183 22 G CA 0.607 45.715 45.100 0.012 0.000 0.776 22 G HN 0.213 nan 8.290 nan 0.000 0.552 23 E N 0.518 120.717 120.200 -0.002 0.000 2.021 23 E HA -0.150 4.200 4.350 0.000 0.000 0.200 23 E C 2.663 179.321 176.600 0.096 0.000 1.015 23 E CA 0.955 57.369 56.400 0.023 0.000 0.824 23 E CB -0.436 29.204 29.700 -0.099 0.000 0.762 23 E HN 0.495 nan 8.360 nan 0.000 0.454 24 I N 0.746 121.364 120.570 0.081 0.000 2.076 24 I HA -0.327 3.843 4.170 0.000 0.000 0.237 24 I C 2.635 178.899 176.117 0.244 0.000 1.059 24 I CA 1.198 62.602 61.300 0.174 0.000 1.317 24 I CB -0.465 37.600 38.000 0.109 0.000 1.037 24 I HN 0.099 nan 8.210 nan 0.000 0.398 25 I N 0.708 121.405 120.570 0.212 0.000 2.185 25 I HA -0.384 3.786 4.170 0.000 0.000 0.246 25 I C 2.669 178.975 176.117 0.315 0.000 1.088 25 I CA 1.624 63.134 61.300 0.350 0.000 1.347 25 I CB -0.530 37.658 38.000 0.313 0.000 1.041 25 I HN 0.276 nan 8.210 nan 0.000 0.415 26 K N 1.113 121.641 120.400 0.213 0.000 2.127 26 K HA -0.239 4.082 4.320 0.000 0.000 0.208 26 K C 2.308 178.976 176.600 0.113 0.000 1.047 26 K CA 1.446 57.826 56.287 0.155 0.000 0.927 26 K CB -0.045 32.522 32.500 0.111 0.000 0.716 26 K HN 0.242 nan 8.250 nan 0.000 0.450 27 R N -0.361 120.221 120.500 0.137 0.000 2.094 27 R HA -0.178 4.162 4.340 0.000 0.000 0.239 27 R C 2.332 178.532 176.300 -0.166 0.000 1.137 27 R CA 1.908 58.016 56.100 0.013 0.000 0.943 27 R CB -0.744 29.587 30.300 0.050 0.000 0.850 27 R HN 0.261 nan 8.270 nan 0.000 0.433 28 F N 1.330 121.089 119.950 -0.320 0.000 2.234 28 F HA -0.089 4.438 4.527 0.000 0.000 0.299 28 F C 2.467 177.992 175.800 -0.458 0.000 1.087 28 F CA 1.075 58.693 58.000 -0.637 0.000 1.340 28 F CB -0.278 37.663 39.000 -1.764 0.000 1.031 28 F HN 0.100 nan 8.300 nan 0.000 0.500 29 E N 0.215 120.386 120.200 -0.049 0.000 2.001 29 E HA -0.288 4.062 4.350 0.000 0.000 0.195 29 E C 2.276 178.899 176.600 0.039 0.000 1.002 29 E CA 1.495 57.981 56.400 0.144 0.000 0.819 29 E CB -0.490 29.366 29.700 0.260 0.000 0.769 29 E HN 0.527 nan 8.360 nan 0.000 0.454 30 Q N 1.114 120.916 119.800 0.002 0.000 2.376 30 Q HA -0.219 4.121 4.340 0.000 0.000 0.211 30 Q C 1.744 177.668 176.000 -0.125 0.000 0.986 30 Q CA 1.590 57.366 55.803 -0.045 0.000 0.886 30 Q CB -0.165 28.552 28.738 -0.035 0.000 0.927 30 Q HN -0.075 nan 8.270 nan 0.000 0.457 31 K N 0.480 120.760 120.400 -0.200 0.000 2.459 31 K HA 0.074 4.394 4.320 0.000 0.000 0.193 31 K C 0.870 177.205 176.600 -0.441 0.000 1.030 31 K CA 0.986 57.078 56.287 -0.325 0.000 1.026 31 K CB -0.133 32.127 32.500 -0.401 0.000 0.809 31 K HN 0.447 nan 8.250 nan 0.000 0.504 32 G N -0.359 108.282 108.800 -0.265 0.000 2.132 32 G HA2 -0.229 3.731 3.960 0.000 0.000 0.234 32 G HA3 -0.229 3.731 3.960 0.000 0.000 0.234 32 G C -0.166 174.649 174.900 -0.142 0.000 0.989 32 G CA -0.040 44.924 45.100 -0.227 0.000 0.676 32 G HN 0.162 nan 8.290 nan 0.000 0.522 33 F N 0.255 120.235 119.950 0.051 0.000 2.378 33 F HA 0.644 5.171 4.527 0.001 0.000 0.319 33 F C 1.200 177.273 175.800 0.455 0.000 1.155 33 F CA -1.215 56.906 58.000 0.202 0.000 1.157 33 F CB 0.834 39.868 39.000 0.057 0.000 1.252 33 F HN 0.049 nan 8.300 nan 0.000 0.550 34 R N 2.499 123.457 120.500 0.763 0.000 2.215 34 R HA 0.334 4.675 4.340 0.000 0.000 0.336 34 R C -1.131 175.433 176.300 0.440 0.000 0.996 34 R CA -0.946 55.467 56.100 0.523 0.000 0.847 34 R CB 0.298 30.677 30.300 0.133 0.000 1.127 34 R HN 0.479 nan 8.270 nan 0.000 0.465 35 L N 6.362 127.643 121.223 0.097 0.000 2.597 35 L HA -0.009 4.331 4.340 0.000 0.000 0.271 35 L C 0.421 177.165 176.870 -0.210 0.000 1.157 35 L CA 0.735 55.078 54.840 -0.829 0.000 0.928 35 L CB 0.943 42.414 42.059 -0.980 0.000 1.216 35 L HN 0.606 nan 8.230 nan 0.000 0.481 36 V N 5.190 124.956 119.914 -0.247 0.000 2.374 36 V HA 0.297 4.418 4.120 0.000 0.000 0.241 36 V C 0.946 176.952 176.094 -0.147 0.000 1.034 36 V CA 1.157 63.407 62.300 -0.083 0.000 1.037 36 V CB -0.162 31.582 31.823 -0.131 0.000 0.682 36 V HN 0.917 nan 8.190 nan 0.000 0.463 37 A N -0.450 122.191 122.820 -0.300 0.000 2.498 37 A HA 0.865 5.185 4.320 0.000 0.000 0.298 37 A C -0.940 176.544 177.584 -0.167 0.000 1.075 37 A CA -0.420 51.469 52.037 -0.247 0.000 0.714 37 A CB 2.186 20.823 19.000 -0.604 0.000 1.299 37 A HN 0.198 nan 8.150 nan 0.000 0.407 38 M N 1.474 121.110 119.600 0.060 0.000 2.426 38 M HA 0.428 4.908 4.480 0.000 0.000 0.289 38 M C -1.999 174.427 176.300 0.210 0.000 1.168 38 M CA -0.328 55.052 55.300 0.134 0.000 0.933 38 M CB 2.380 34.959 32.600 -0.035 0.000 1.750 38 M HN 0.844 nan 8.290 nan 0.000 0.494 39 K N 3.028 123.563 120.400 0.226 0.000 2.606 39 K HA 0.288 4.608 4.320 0.000 0.000 0.259 39 K C -2.275 174.447 176.600 0.204 0.000 1.001 39 K CA -0.704 55.686 56.287 0.172 0.000 0.881 39 K CB 1.357 33.917 32.500 0.100 0.000 1.288 39 K HN 0.461 nan 8.250 nan 0.000 0.452 40 F N 5.972 125.939 119.950 0.028 0.000 2.438 40 F HA 0.452 4.980 4.527 0.000 0.000 0.356 40 F C -0.413 175.392 175.800 0.008 0.000 1.099 40 F CA -0.241 57.772 58.000 0.020 0.000 1.185 40 F CB 0.547 39.553 39.000 0.009 0.000 1.115 40 F HN 0.757 nan 8.300 nan 0.000 0.526 41 M N 4.639 124.038 119.600 -0.335 0.000 2.924 41 M HA 0.558 5.038 4.480 0.000 0.000 0.271 41 M C -1.286 174.740 176.300 -0.457 0.000 1.280 41 M CA -1.057 54.031 55.300 -0.353 0.000 0.813 41 M CB 1.939 34.451 32.600 -0.147 0.000 1.658 41 M HN 0.432 nan 8.290 nan 0.000 0.467 42 R N 0.462 120.748 120.500 -0.357 0.000 2.732 42 R HA 0.932 5.273 4.340 0.000 0.000 0.278 42 R C -1.557 174.526 176.300 -0.362 0.000 0.976 42 R CA -0.524 55.368 56.100 -0.345 0.000 0.963 42 R CB 1.867 31.985 30.300 -0.303 0.000 1.150 42 R HN 0.968 nan 8.270 nan 0.000 0.478 43 A N 1.835 124.380 122.820 -0.458 0.000 2.325 43 A HA 0.409 4.729 4.320 0.000 0.000 0.333 43 A C -0.436 176.694 177.584 -0.757 0.000 1.155 43 A CA -0.575 51.161 52.037 -0.501 0.000 0.814 43 A CB 1.301 20.082 19.000 -0.366 0.000 1.206 43 A HN 0.861 nan 8.150 nan 0.000 0.482 44 S N 0.964 116.378 115.700 -0.477 0.000 2.572 44 S HA 0.105 4.575 4.470 0.000 0.000 0.279 44 S C 0.596 175.143 174.600 -0.089 0.000 1.341 44 S CA 0.392 58.436 58.200 -0.260 0.000 1.043 44 S CB 0.733 63.823 63.200 -0.183 0.000 0.887 44 S HN 0.714 nan 8.310 nan 0.000 0.516 45 E N 1.133 121.459 120.200 0.211 0.000 2.204 45 E HA -0.101 4.249 4.350 0.000 0.000 0.194 45 E C 0.942 177.562 176.600 0.033 0.000 0.989 45 E CA 1.057 57.567 56.400 0.183 0.000 0.824 45 E CB 0.067 29.827 29.700 0.100 0.000 0.756 45 E HN 0.710 nan 8.360 nan 0.000 0.477 46 D N -0.031 120.362 120.400 -0.012 0.000 2.323 46 D HA -0.058 4.582 4.640 0.000 0.000 0.209 46 D C 1.737 177.988 176.300 -0.082 0.000 0.973 46 D CA 0.265 54.249 54.000 -0.027 0.000 0.874 46 D CB 0.378 41.161 40.800 -0.028 0.000 0.930 46 D HN 0.144 nan 8.370 nan 0.000 0.521 47 L N 0.310 121.434 121.223 -0.165 0.000 2.102 47 L HA -0.009 4.331 4.340 0.000 0.000 0.202 47 L C 2.189 178.892 176.870 -0.278 0.000 1.076 47 L CA 0.779 55.445 54.840 -0.291 0.000 0.761 47 L CB -0.186 41.596 42.059 -0.463 0.000 0.921 47 L HN -0.102 nan 8.230 nan 0.000 0.444 48 L N -0.051 121.025 121.223 -0.244 0.000 1.941 48 L HA -0.356 3.984 4.340 0.000 0.000 0.224 48 L C 2.566 179.413 176.870 -0.038 0.000 1.081 48 L CA 2.130 56.863 54.840 -0.179 0.000 0.784 48 L CB -0.655 41.376 42.059 -0.046 0.000 0.894 48 L HN 0.188 nan 8.230 nan 0.000 0.436 49 K N -0.710 119.714 120.400 0.041 0.000 2.108 49 K HA -0.327 3.993 4.320 0.000 0.000 0.219 49 K C 2.165 178.862 176.600 0.162 0.000 1.054 49 K CA 2.165 58.558 56.287 0.177 0.000 0.945 49 K CB -0.206 32.395 32.500 0.169 0.000 0.728 49 K HN 0.267 nan 8.250 nan 0.000 0.462 50 E N -0.373 119.856 120.200 0.049 0.000 2.097 50 E HA -0.246 4.105 4.350 0.000 0.000 0.196 50 E C 1.921 178.576 176.600 0.092 0.000 1.000 50 E CA 1.671 58.090 56.400 0.032 0.000 0.804 50 E CB -0.154 29.512 29.700 -0.057 0.000 0.740 50 E HN 0.583 nan 8.360 nan 0.000 0.454 51 H N -1.577 117.461 119.070 -0.053 0.000 2.266 51 H HA -0.097 4.459 4.556 0.000 0.000 0.308 51 H C 1.495 176.803 175.328 -0.032 0.000 1.057 51 H CA 1.014 57.014 56.048 -0.080 0.000 1.330 51 H CB -0.224 29.469 29.762 -0.115 0.000 1.400 51 H HN 0.071 nan 8.280 nan 0.000 0.503 52 Y N 0.975 121.468 120.300 0.322 0.000 2.797 52 Y HA -0.141 4.409 4.550 0.000 0.000 0.307 52 Y C 2.311 178.426 175.900 0.358 0.000 1.168 52 Y CA 0.696 58.997 58.100 0.335 0.000 1.388 52 Y CB -0.889 37.670 38.460 0.166 0.000 0.985 52 Y HN 0.397 nan 8.280 nan 0.000 0.545 53 I N 0.364 121.167 120.570 0.389 0.000 2.346 53 I HA -0.557 3.614 4.170 0.000 0.000 0.240 53 I C 2.016 178.243 176.117 0.184 0.000 0.970 53 I CA 2.366 63.812 61.300 0.243 0.000 1.269 53 I CB -0.136 37.952 38.000 0.146 0.000 0.971 53 I HN 0.260 nan 8.210 nan 0.000 0.412 54 D N 0.341 120.861 120.400 0.200 0.000 2.097 54 D HA -0.160 4.480 4.640 0.000 0.000 0.195 54 D C 2.051 178.425 176.300 0.123 0.000 0.989 54 D CA 1.683 55.769 54.000 0.144 0.000 0.827 54 D CB -0.392 40.498 40.800 0.150 0.000 0.966 54 D HN 0.445 nan 8.370 nan 0.000 0.456 55 L N 1.360 122.708 121.223 0.209 0.000 2.700 55 L HA -0.058 4.282 4.340 0.000 0.000 0.240 55 L C 2.156 179.033 176.870 0.011 0.000 1.162 55 L CA -0.016 54.904 54.840 0.133 0.000 0.874 55 L CB -0.322 41.877 42.059 0.232 0.000 1.001 55 L HN -0.040 nan 8.230 nan 0.000 0.447 56 K N 1.663 121.953 120.400 -0.184 0.000 2.265 56 K HA -0.303 4.018 4.320 0.000 0.000 0.210 56 K C 0.949 176.927 176.600 -1.037 0.000 1.036 56 K CA 2.747 58.609 56.287 -0.709 0.000 0.934 56 K CB -0.171 32.128 32.500 -0.334 0.000 0.765 56 K HN 0.752 nan 8.250 nan 0.000 0.485 57 D N -1.723 118.337 120.400 -0.567 0.000 2.928 57 D HA 0.031 4.671 4.640 0.000 0.000 0.265 57 D C 0.033 176.190 176.300 -0.239 0.000 1.542 57 D CA -0.475 53.307 54.000 -0.365 0.000 1.133 57 D CB -0.517 40.154 40.800 -0.213 0.000 1.057 57 D HN 0.079 nan 8.370 nan 0.000 0.331 58 R N 1.492 121.854 120.500 -0.230 0.000 4.048 58 R HA -0.145 4.195 4.340 0.000 0.000 0.110 58 R C -1.647 174.459 176.300 -0.324 0.000 0.432 58 R CA -0.087 55.822 56.100 -0.318 0.000 0.770 58 R CB -0.008 29.971 30.300 -0.534 0.000 1.125 58 R HN 0.152 nan 8.270 nan 0.000 0.220 59 P HA -0.273 nan 4.420 nan 0.000 0.224 59 P C 0.506 177.826 177.300 0.032 0.000 1.154 59 P CA 2.114 65.192 63.100 -0.037 0.000 0.847 59 P CB -0.261 31.459 31.700 0.033 0.000 0.769 60 F N -4.147 115.843 119.950 0.067 0.000 2.505 60 F HA 0.221 4.749 4.527 0.000 0.000 0.289 60 F C 2.105 177.918 175.800 0.021 0.000 1.101 60 F CA -0.605 57.408 58.000 0.022 0.000 1.446 60 F CB -1.516 37.473 39.000 -0.019 0.000 1.123 60 F HN -0.210 nan 8.300 nan 0.000 0.564 61 F N 2.792 122.598 119.950 -0.239 0.000 2.180 61 F HA -0.482 4.045 4.527 0.000 0.000 0.286 61 F C 2.343 178.133 175.800 -0.017 0.000 1.130 61 F CA 2.876 60.783 58.000 -0.155 0.000 1.318 61 F CB -1.018 37.862 39.000 -0.200 0.000 0.910 61 F HN 0.090 nan 8.300 nan 0.000 0.528 62 A N -0.296 122.559 122.820 0.058 0.000 2.067 62 A HA 0.151 4.471 4.320 0.000 0.000 0.217 62 A C 2.342 179.880 177.584 -0.077 0.000 1.156 62 A CA 1.140 53.128 52.037 -0.081 0.000 0.683 62 A CB -1.651 17.442 19.000 0.156 0.000 0.808 62 A HN 0.698 nan 8.150 nan 0.000 0.455 63 G N -0.051 108.746 108.800 -0.006 0.000 2.432 63 G HA2 -0.112 3.848 3.960 0.000 0.000 0.219 63 G HA3 -0.112 3.848 3.960 0.000 0.000 0.219 63 G C 1.402 176.312 174.900 0.015 0.000 1.135 63 G CA 1.179 46.290 45.100 0.019 0.000 0.767 63 G HN 0.403 nan 8.290 nan 0.000 0.550 64 L N 1.134 122.339 121.223 -0.029 0.000 1.961 64 L HA -0.008 4.332 4.340 0.000 0.000 0.209 64 L C 3.068 179.920 176.870 -0.030 0.000 1.075 64 L CA 1.577 56.392 54.840 -0.041 0.000 0.749 64 L CB -1.068 40.877 42.059 -0.189 0.000 0.890 64 L HN 0.111 nan 8.230 nan 0.000 0.433 65 V N 0.861 120.633 119.914 -0.236 0.000 2.370 65 V HA -0.370 3.750 4.120 0.000 0.000 0.252 65 V C 2.699 178.785 176.094 -0.012 0.000 1.068 65 V CA 2.264 64.467 62.300 -0.162 0.000 1.061 65 V CB -1.209 30.415 31.823 -0.333 0.000 0.656 65 V HN 0.597 nan 8.190 nan 0.000 0.455 66 K N -0.231 120.162 120.400 -0.012 0.000 2.002 66 K HA -0.267 4.053 4.320 0.000 0.000 0.209 66 K C 2.340 179.002 176.600 0.103 0.000 1.048 66 K CA 2.239 58.540 56.287 0.023 0.000 0.930 66 K CB -0.462 32.045 32.500 0.010 0.000 0.714 66 K HN 0.503 nan 8.250 nan 0.000 0.438 67 Y N 1.276 121.569 120.300 -0.012 0.000 2.165 67 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 67 Y C 2.142 178.065 175.900 0.038 0.000 1.155 67 Y CA 1.630 59.736 58.100 0.009 0.000 1.164 67 Y CB -0.249 38.205 38.460 -0.009 0.000 0.978 67 Y HN 0.065 nan 8.280 nan 0.000 0.513 68 M N -0.728 118.821 119.600 -0.084 0.000 2.358 68 M HA -0.200 4.280 4.480 0.000 0.000 0.264 68 M C 1.940 178.141 176.300 -0.165 0.000 1.064 68 M CA 1.513 56.685 55.300 -0.213 0.000 1.093 68 M CB -1.254 31.382 32.600 0.060 0.000 1.401 68 M HN 0.437 nan 8.290 nan 0.000 0.440 69 H N -0.419 118.553 119.070 -0.164 0.000 2.525 69 H HA 0.159 4.716 4.556 0.000 0.000 0.275 69 H C 1.628 176.876 175.328 -0.133 0.000 0.984 69 H CA 0.984 56.953 56.048 -0.132 0.000 1.264 69 H CB 0.383 30.088 29.762 -0.095 0.000 1.432 69 H HN 0.235 nan 8.280 nan 0.000 0.549 70 S N -0.527 115.188 115.700 0.024 0.000 2.440 70 S HA 0.009 4.480 4.470 0.000 0.000 0.238 70 S C 1.249 175.823 174.600 -0.043 0.000 1.010 70 S CA 0.741 58.940 58.200 -0.002 0.000 0.972 70 S CB 0.027 63.212 63.200 -0.026 0.000 0.774 70 S HN 0.619 nan 8.310 nan 0.000 0.501 71 G N 0.741 109.469 108.800 -0.120 0.000 2.682 71 G HA2 0.576 4.536 3.960 0.000 0.000 0.290 71 G HA3 0.576 4.536 3.960 0.000 0.000 0.290 71 G C -3.547 171.238 174.900 -0.191 0.000 1.425 71 G CA -1.491 43.534 45.100 -0.125 0.000 0.807 71 G HN -0.088 nan 8.290 nan 0.000 0.482 72 P HA 0.484 nan 4.420 nan 0.000 0.276 72 P C -0.190 176.968 177.300 -0.236 0.000 1.244 72 P CA -0.486 62.347 63.100 -0.444 0.000 0.801 72 P CB 1.553 32.657 31.700 -0.994 0.000 1.006 73 V N -1.343 118.440 119.914 -0.220 0.000 3.078 73 V HA 0.543 4.663 4.120 0.000 0.000 0.311 73 V C -0.595 175.619 176.094 0.199 0.000 1.138 73 V CA -1.136 61.195 62.300 0.053 0.000 1.007 73 V CB 2.030 33.907 31.823 0.089 0.000 1.045 73 V HN 0.165 nan 8.190 nan 0.000 0.432 74 V N 2.790 122.858 119.914 0.257 0.000 2.320 74 V HA 0.689 4.809 4.120 0.000 0.000 0.265 74 V C 0.836 176.999 176.094 0.116 0.000 1.048 74 V CA 0.354 62.796 62.300 0.236 0.000 0.865 74 V CB 0.594 32.514 31.823 0.162 0.000 1.043 74 V HN 1.270 nan 8.190 nan 0.000 0.474 75 A N 8.150 131.072 122.820 0.169 0.000 2.309 75 A HA 0.939 5.259 4.320 0.000 0.000 0.298 75 A C -0.159 177.617 177.584 0.320 0.000 1.165 75 A CA -0.409 51.756 52.037 0.212 0.000 0.821 75 A CB 0.562 19.726 19.000 0.273 0.000 1.102 75 A HN 0.925 nan 8.150 nan 0.000 0.500 76 M N 1.342 121.013 119.600 0.118 0.000 2.520 76 M HA 0.623 5.103 4.480 0.000 0.000 0.280 76 M C -1.859 174.369 176.300 -0.120 0.000 1.232 76 M CA -0.783 54.523 55.300 0.010 0.000 0.892 76 M CB 1.786 34.245 32.600 -0.236 0.000 1.728 76 M HN 0.173 nan 8.290 nan 0.000 0.475 77 V N 1.794 121.561 119.914 -0.245 0.000 2.384 77 V HA 0.531 4.651 4.120 0.000 0.000 0.287 77 V C -1.467 174.449 176.094 -0.297 0.000 1.020 77 V CA 0.006 62.160 62.300 -0.244 0.000 0.850 77 V CB 1.328 32.934 31.823 -0.361 0.000 0.987 77 V HN 0.869 nan 8.190 nan 0.000 0.436 78 W N 2.867 124.069 121.300 -0.162 0.000 2.781 78 W HA 0.691 5.351 4.660 0.000 0.000 0.345 78 W C 0.013 176.468 176.519 -0.106 0.000 1.085 78 W CA -0.468 56.810 57.345 -0.111 0.000 1.198 78 W CB 1.537 30.927 29.460 -0.117 0.000 1.423 78 W HN 0.545 nan 8.180 nan 0.000 0.532 79 E N 1.671 122.047 120.200 0.293 0.000 2.314 79 E HA 0.766 5.116 4.350 0.000 0.000 0.272 79 E C -0.560 176.225 176.600 0.309 0.000 0.884 79 E CA -0.787 55.710 56.400 0.161 0.000 0.753 79 E CB 2.165 31.916 29.700 0.084 0.000 1.213 79 E HN 0.636 nan 8.360 nan 0.000 0.432 80 G N 1.861 110.806 108.800 0.242 0.000 2.340 80 G HA2 0.261 4.221 3.960 0.000 0.000 0.298 80 G HA3 0.261 4.221 3.960 0.000 0.000 0.298 80 G C -1.501 173.614 174.900 0.357 0.000 1.498 80 G CA -0.850 44.553 45.100 0.505 0.000 0.847 80 G HN 0.510 nan 8.290 nan 0.000 0.594 81 L N 1.706 123.145 121.223 0.359 0.000 2.667 81 L HA 0.177 4.517 4.340 0.000 0.000 0.278 81 L C 0.962 178.008 176.870 0.294 0.000 1.217 81 L CA 0.410 55.398 54.840 0.246 0.000 0.935 81 L CB -1.080 41.194 42.059 0.357 0.000 1.193 81 L HN 0.703 nan 8.230 nan 0.000 0.493 82 N N 2.657 121.448 118.700 0.152 0.000 2.705 82 N HA -0.182 4.558 4.740 0.000 0.000 0.255 82 N C 0.958 176.518 175.510 0.084 0.000 1.008 82 N CA 0.886 54.005 53.050 0.115 0.000 0.742 82 N CB -1.016 37.540 38.487 0.115 0.000 0.906 82 N HN 0.578 nan 8.380 nan 0.000 0.541 83 V N -2.063 117.816 119.914 -0.058 0.000 2.453 83 V HA -0.163 3.957 4.120 0.000 0.000 0.247 83 V C 2.402 178.367 176.094 -0.214 0.000 1.048 83 V CA 1.359 63.425 62.300 -0.389 0.000 1.049 83 V CB -0.399 31.038 31.823 -0.644 0.000 0.672 83 V HN 0.249 nan 8.190 nan 0.000 0.457 84 V N 0.478 120.329 119.914 -0.104 0.000 2.220 84 V HA -0.414 3.706 4.120 0.000 0.000 0.250 84 V C 2.568 178.636 176.094 -0.043 0.000 1.053 84 V CA 2.901 65.163 62.300 -0.063 0.000 1.019 84 V CB -0.823 30.983 31.823 -0.028 0.000 0.646 84 V HN 0.526 nan 8.190 nan 0.000 0.455 85 K N -0.703 119.688 120.400 -0.015 0.000 2.032 85 K HA -0.200 4.120 4.320 0.000 0.000 0.209 85 K C 2.190 178.790 176.600 -0.000 0.000 1.048 85 K CA 2.110 58.396 56.287 -0.001 0.000 0.927 85 K CB -0.383 32.127 32.500 0.018 0.000 0.712 85 K HN 0.620 nan 8.250 nan 0.000 0.441 86 T N -0.117 114.449 114.554 0.020 0.000 2.788 86 T HA -0.100 4.251 4.350 0.000 0.000 0.268 86 T C 1.742 176.431 174.700 -0.019 0.000 1.044 86 T CA 1.184 63.310 62.100 0.043 0.000 1.139 86 T CB -0.598 68.386 68.868 0.193 0.000 0.867 86 T HN 0.487 nan 8.240 nan 0.000 0.454 87 G N 2.543 111.297 108.800 -0.077 0.000 2.586 87 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 87 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 87 G C 1.680 176.563 174.900 -0.029 0.000 1.216 87 G CA 0.705 45.761 45.100 -0.073 0.000 0.786 87 G HN 0.275 nan 8.290 nan 0.000 0.583 88 R N 0.151 120.637 120.500 -0.025 0.000 2.189 88 R HA -0.178 4.162 4.340 0.000 0.000 0.252 88 R C 2.731 179.025 176.300 -0.009 0.000 1.134 88 R CA 1.567 57.659 56.100 -0.012 0.000 0.954 88 R CB -1.562 28.732 30.300 -0.010 0.000 0.890 88 R HN 0.386 nan 8.270 nan 0.000 0.443 89 V N 1.312 121.215 119.914 -0.019 0.000 2.282 89 V HA -0.300 3.820 4.120 0.000 0.000 0.249 89 V C 2.543 178.612 176.094 -0.042 0.000 1.057 89 V CA 2.270 64.554 62.300 -0.026 0.000 1.032 89 V CB -0.570 31.238 31.823 -0.025 0.000 0.645 89 V HN 0.299 nan 8.190 nan 0.000 0.447 90 M N -1.101 118.457 119.600 -0.070 0.000 2.202 90 M HA -0.179 4.301 4.480 0.000 0.000 0.262 90 M C 2.093 178.366 176.300 -0.046 0.000 1.063 90 M CA 1.682 56.916 55.300 -0.111 0.000 1.097 90 M CB -0.358 32.076 32.600 -0.277 0.000 1.382 90 M HN 0.282 nan 8.290 nan 0.000 0.413 91 L N -0.748 120.476 121.223 0.000 0.000 2.127 91 L HA 0.189 4.530 4.340 0.000 0.000 0.203 91 L C 1.253 178.143 176.870 0.034 0.000 1.080 91 L CA 1.593 56.464 54.840 0.051 0.000 0.768 91 L CB -0.582 41.510 42.059 0.055 0.000 0.924 91 L HN 0.442 nan 8.230 nan 0.000 0.444 92 G N -0.988 107.820 108.800 0.013 0.000 2.422 92 G HA2 -0.149 3.811 3.960 0.000 0.000 0.607 92 G HA3 -0.149 3.811 3.960 0.000 0.000 0.607 92 G C -0.813 174.097 174.900 0.018 0.000 1.270 92 G CA -0.644 44.461 45.100 0.007 0.000 0.992 92 G HN -0.002 nan 8.290 nan 0.000 0.499 93 E N 0.038 120.246 120.200 0.014 0.000 2.105 93 E HA 0.562 4.913 4.350 0.000 0.000 0.285 93 E C 1.637 178.253 176.600 0.026 0.000 1.055 93 E CA 0.598 57.009 56.400 0.018 0.000 0.843 93 E CB 0.614 30.320 29.700 0.009 0.000 1.067 93 E HN 0.557 nan 8.360 nan 0.000 0.398 94 T N 3.015 117.593 114.554 0.040 0.000 2.777 94 T HA -0.297 4.054 4.350 0.000 0.000 0.259 94 T C 0.884 175.593 174.700 0.015 0.000 1.034 94 T CA 1.792 63.920 62.100 0.046 0.000 1.161 94 T CB -0.311 68.591 68.868 0.057 0.000 0.843 94 T HN 0.372 nan 8.240 nan 0.000 0.477 95 N N 1.663 120.364 118.700 0.002 0.000 2.663 95 N HA 0.143 4.883 4.740 0.000 0.000 0.250 95 N C -2.256 173.250 175.510 -0.007 0.000 1.129 95 N CA -2.405 50.637 53.050 -0.015 0.000 0.995 95 N CB 1.134 39.608 38.487 -0.021 0.000 1.324 95 N HN 0.084 nan 8.380 nan 0.000 0.512 96 P HA -0.151 nan 4.420 nan 0.000 0.228 96 P C 0.310 177.607 177.300 -0.005 0.000 1.143 96 P CA 0.869 63.971 63.100 0.004 0.000 0.771 96 P CB 0.164 31.872 31.700 0.013 0.000 0.764 97 A N -1.204 121.610 122.820 -0.010 0.000 2.140 97 A HA 0.028 4.348 4.320 0.000 0.000 0.209 97 A C 1.612 179.189 177.584 -0.011 0.000 1.181 97 A CA 0.526 52.556 52.037 -0.011 0.000 0.824 97 A CB -0.194 18.799 19.000 -0.013 0.000 0.879 97 A HN -0.003 nan 8.150 nan 0.000 0.480 98 D N 0.451 120.846 120.400 -0.009 0.000 2.339 98 D HA 0.120 4.760 4.640 0.000 0.000 0.217 98 D C -0.151 176.143 176.300 -0.009 0.000 1.050 98 D CA 0.402 54.397 54.000 -0.007 0.000 0.856 98 D CB 0.318 41.116 40.800 -0.003 0.000 0.922 98 D HN 0.176 nan 8.370 nan 0.000 0.518 99 S N 1.514 117.208 115.700 -0.011 0.000 2.438 99 S HA 0.225 4.695 4.470 0.000 0.000 0.293 99 S C 0.352 174.934 174.600 -0.031 0.000 1.141 99 S CA -0.765 57.425 58.200 -0.016 0.000 1.080 99 S CB 1.659 64.853 63.200 -0.009 0.000 0.978 99 S HN -0.107 nan 8.310 nan 0.000 0.479 100 K N 3.322 123.700 120.400 -0.036 0.000 2.237 100 K HA 0.343 4.663 4.320 0.000 0.000 0.270 100 K C -2.586 173.974 176.600 -0.067 0.000 1.015 100 K CA -2.640 53.619 56.287 -0.046 0.000 0.949 100 K CB -0.228 32.246 32.500 -0.044 0.000 0.976 100 K HN 0.272 nan 8.250 nan 0.000 0.472 101 P HA 0.030 nan 4.420 nan 0.000 0.266 101 P C 0.668 177.901 177.300 -0.112 0.000 1.195 101 P CA 0.584 63.620 63.100 -0.106 0.000 0.768 101 P CB 0.499 32.141 31.700 -0.096 0.000 0.838 102 G N 1.420 110.129 108.800 -0.152 0.000 2.541 102 G HA2 -0.149 3.811 3.960 0.000 0.000 0.201 102 G HA3 -0.149 3.811 3.960 0.000 0.000 0.201 102 G C 0.106 174.933 174.900 -0.122 0.000 1.026 102 G CA 0.162 45.187 45.100 -0.124 0.000 0.687 102 G HN 0.800 nan 8.290 nan 0.000 0.492 103 T N 0.231 114.717 114.554 -0.115 0.000 2.907 103 T HA 0.712 5.062 4.350 0.000 0.000 0.284 103 T C 1.763 176.405 174.700 -0.097 0.000 1.004 103 T CA -0.117 61.934 62.100 -0.081 0.000 1.063 103 T CB 1.981 70.820 68.868 -0.049 0.000 0.992 103 T HN 0.267 nan 8.240 nan 0.000 0.483 104 I N 1.048 121.621 120.570 0.005 0.000 2.094 104 I HA -0.358 3.813 4.170 0.000 0.000 0.236 104 I C 3.021 179.226 176.117 0.146 0.000 1.016 104 I CA 1.848 63.239 61.300 0.153 0.000 1.294 104 I CB -0.475 37.664 38.000 0.231 0.000 1.006 104 I HN 0.734 nan 8.210 nan 0.000 0.397 105 R N 0.608 121.172 120.500 0.107 0.000 2.080 105 R HA -0.139 4.201 4.340 0.000 0.000 0.236 105 R C 2.459 178.766 176.300 0.012 0.000 1.137 105 R CA 1.594 57.750 56.100 0.092 0.000 0.943 105 R CB -1.128 29.210 30.300 0.064 0.000 0.846 105 R HN 0.555 nan 8.270 nan 0.000 0.431 106 G N 1.457 110.231 108.800 -0.043 0.000 2.545 106 G HA2 -0.329 3.631 3.960 0.000 0.000 0.222 106 G HA3 -0.329 3.631 3.960 0.000 0.000 0.222 106 G C 0.805 175.609 174.900 -0.161 0.000 1.126 106 G CA 1.570 46.618 45.100 -0.087 0.000 0.754 106 G HN 0.261 nan 8.290 nan 0.000 0.583 107 D N -0.172 120.041 120.400 -0.312 0.000 2.120 107 D HA 0.040 4.680 4.640 0.000 0.000 0.202 107 D C 1.002 176.953 176.300 -0.581 0.000 0.972 107 D CA 0.661 54.262 54.000 -0.666 0.000 0.837 107 D CB -0.112 39.831 40.800 -1.427 0.000 0.989 107 D HN 0.385 nan 8.370 nan 0.000 0.469 108 F N -0.171 119.788 119.950 0.016 0.000 2.841 108 F HA 0.308 4.835 4.527 0.000 0.000 0.358 108 F C 0.037 175.850 175.800 0.022 0.000 1.261 108 F CA -0.915 57.097 58.000 0.020 0.000 1.233 108 F CB 0.677 39.693 39.000 0.028 0.000 1.008 108 F HN -0.053 nan 8.300 nan 0.000 0.507 109 C N -1.545 117.860 119.300 0.175 0.000 3.303 109 C HA 0.668 5.128 4.460 0.000 0.000 0.340 109 C C 0.451 175.479 174.990 0.062 0.000 1.274 109 C CA -0.879 58.211 59.018 0.121 0.000 1.234 109 C CB 0.365 28.189 27.740 0.141 0.000 1.532 109 C HN 0.363 nan 8.230 nan 0.000 0.483 110 I N 0.890 121.483 120.570 0.039 0.000 3.136 110 I HA 0.260 4.430 4.170 0.000 0.000 0.262 110 I C 0.880 176.994 176.117 -0.005 0.000 1.132 110 I CA 0.436 61.744 61.300 0.014 0.000 1.450 110 I CB -0.261 37.745 38.000 0.009 0.000 1.315 110 I HN 0.859 nan 8.210 nan 0.000 0.460 111 Q N 0.685 120.475 119.800 -0.016 0.000 2.297 111 Q HA 0.319 4.659 4.340 0.000 0.000 0.268 111 Q C 0.586 176.553 176.000 -0.056 0.000 1.045 111 Q CA -0.468 55.310 55.803 -0.041 0.000 0.861 111 Q CB 2.372 31.077 28.738 -0.054 0.000 1.344 111 Q HN 0.108 nan 8.270 nan 0.000 0.452 112 V N 1.757 121.623 119.914 -0.081 0.000 2.867 112 V HA -0.078 4.042 4.120 0.000 0.000 0.260 112 V C 1.499 177.496 176.094 -0.161 0.000 1.099 112 V CA 1.867 64.102 62.300 -0.109 0.000 1.122 112 V CB -1.125 30.613 31.823 -0.143 0.000 0.708 112 V HN 0.900 nan 8.190 nan 0.000 0.490 113 G N -0.178 108.512 108.800 -0.184 0.000 2.459 113 G HA2 -0.038 3.922 3.960 0.000 0.000 0.213 113 G HA3 -0.038 3.922 3.960 0.000 0.000 0.213 113 G C 1.085 175.790 174.900 -0.324 0.000 1.155 113 G CA -0.215 44.723 45.100 -0.269 0.000 0.811 113 G HN 0.358 nan 8.290 nan 0.000 0.534 114 R N 1.515 121.897 120.500 -0.196 0.000 3.436 114 R HA 0.160 4.500 4.340 0.000 0.000 0.247 114 R C 0.431 176.732 176.300 0.000 0.000 1.434 114 R CA -0.422 55.609 56.100 -0.114 0.000 1.543 114 R CB 0.124 30.377 30.300 -0.078 0.000 1.289 114 R HN 0.491 nan 8.270 nan 0.000 0.664 115 N N 2.100 120.820 118.700 0.035 0.000 2.336 115 N HA -0.069 4.672 4.740 0.000 0.000 0.189 115 N C 1.256 176.842 175.510 0.128 0.000 1.113 115 N CA 0.256 53.352 53.050 0.077 0.000 0.858 115 N CB -0.326 38.186 38.487 0.042 0.000 0.970 115 N HN 0.605 nan 8.380 nan 0.000 0.471 116 I N -3.923 116.738 120.570 0.151 0.000 3.627 116 I HA -0.387 3.784 4.170 0.000 0.000 0.181 116 I C 0.023 176.226 176.117 0.143 0.000 0.402 116 I CA 1.338 62.727 61.300 0.148 0.000 1.255 116 I CB -1.745 36.328 38.000 0.122 0.000 1.071 116 I HN 0.322 nan 8.210 nan 0.000 0.266 117 I N -0.533 120.132 120.570 0.158 0.000 3.229 117 I HA 0.655 4.826 4.170 0.000 0.000 0.313 117 I C -1.345 174.902 176.117 0.216 0.000 1.317 117 I CA -0.693 60.697 61.300 0.150 0.000 0.940 117 I CB 2.354 40.413 38.000 0.097 0.000 1.315 117 I HN 0.307 nan 8.210 nan 0.000 0.484 118 H N 2.063 121.171 119.070 0.064 0.000 3.012 118 H HA 0.826 5.383 4.556 0.000 0.000 0.367 118 H C -1.357 173.969 175.328 -0.002 0.000 1.211 118 H CA -0.020 56.089 56.048 0.101 0.000 1.139 118 H CB 2.366 32.233 29.762 0.175 0.000 1.838 118 H HN 0.835 nan 8.280 nan 0.000 0.550 119 G N 1.189 109.505 108.800 -0.807 0.000 2.719 119 G HA2 0.438 4.398 3.960 0.000 0.000 0.298 119 G HA3 0.438 4.398 3.960 0.000 0.000 0.298 119 G C -1.177 173.306 174.900 -0.695 0.000 1.411 119 G CA -0.784 43.852 45.100 -0.772 0.000 0.991 119 G HN 0.680 nan 8.290 nan 0.000 0.509 120 S N 0.943 116.394 115.700 -0.416 0.000 2.563 120 S HA 0.096 4.566 4.470 0.000 0.000 0.294 120 S C 0.802 175.362 174.600 -0.067 0.000 1.279 120 S CA 0.386 58.513 58.200 -0.122 0.000 1.069 120 S CB 1.036 64.231 63.200 -0.008 0.000 0.828 120 S HN 0.805 nan 8.310 nan 0.000 0.497 121 D N 0.384 120.795 120.400 0.017 0.000 2.388 121 D HA 0.121 4.761 4.640 0.000 0.000 0.221 121 D C 0.198 176.516 176.300 0.031 0.000 1.133 121 D CA -0.243 53.774 54.000 0.028 0.000 0.831 121 D CB -0.135 40.712 40.800 0.078 0.000 0.962 121 D HN 0.434 nan 8.370 nan 0.000 0.502 122 S N -1.685 114.030 115.700 0.025 0.000 2.611 122 S HA 0.223 4.694 4.470 0.000 0.000 0.270 122 S C 0.561 175.174 174.600 0.022 0.000 1.131 122 S CA -0.251 57.966 58.200 0.027 0.000 0.826 122 S CB 1.014 64.236 63.200 0.038 0.000 1.095 122 S HN 0.114 nan 8.310 nan 0.000 0.461 123 V N 1.082 121.007 119.914 0.019 0.000 2.255 123 V HA -0.033 4.088 4.120 0.000 0.000 0.243 123 V C 2.242 178.348 176.094 0.021 0.000 1.038 123 V CA 2.147 64.456 62.300 0.016 0.000 1.008 123 V CB -1.418 30.412 31.823 0.011 0.000 0.645 123 V HN 0.945 nan 8.190 nan 0.000 0.449 124 E N 1.892 122.106 120.200 0.023 0.000 2.147 124 E HA -0.282 4.069 4.350 0.000 0.000 0.199 124 E C 2.436 179.053 176.600 0.028 0.000 1.005 124 E CA 2.069 58.484 56.400 0.024 0.000 0.810 124 E CB -0.760 28.956 29.700 0.027 0.000 0.736 124 E HN 0.800 nan 8.360 nan 0.000 0.460 125 S N 1.815 117.535 115.700 0.034 0.000 2.343 125 S HA -0.166 4.304 4.470 0.000 0.000 0.219 125 S C 2.330 176.955 174.600 0.042 0.000 1.033 125 S CA 1.663 59.887 58.200 0.040 0.000 1.014 125 S CB -0.427 62.806 63.200 0.055 0.000 0.915 125 S HN 0.381 nan 8.310 nan 0.000 0.435 126 A N 2.543 125.389 122.820 0.042 0.000 1.879 126 A HA -0.285 4.035 4.320 0.000 0.000 0.222 126 A C 2.162 179.781 177.584 0.058 0.000 1.368 126 A CA 2.354 54.424 52.037 0.055 0.000 0.707 126 A CB -1.523 17.495 19.000 0.030 0.000 0.846 126 A HN 0.798 nan 8.150 nan 0.000 0.468 127 E N -0.240 119.982 120.200 0.037 0.000 2.070 127 E HA -0.291 4.060 4.350 0.000 0.000 0.197 127 E C 2.111 178.730 176.600 0.033 0.000 1.004 127 E CA 1.608 58.028 56.400 0.032 0.000 0.805 127 E CB -0.412 29.302 29.700 0.023 0.000 0.744 127 E HN 0.846 nan 8.360 nan 0.000 0.451 128 K N 1.726 122.143 120.400 0.028 0.000 2.000 128 K HA -0.246 4.074 4.320 0.000 0.000 0.218 128 K C 1.925 178.543 176.600 0.030 0.000 1.053 128 K CA 2.147 58.449 56.287 0.024 0.000 0.946 128 K CB -0.274 32.236 32.500 0.018 0.000 0.723 128 K HN 0.074 nan 8.250 nan 0.000 0.446 129 E N 0.991 121.200 120.200 0.015 0.000 2.171 129 E HA -0.212 4.138 4.350 0.000 0.000 0.197 129 E C 2.237 178.826 176.600 -0.019 0.000 0.997 129 E CA 1.379 57.780 56.400 0.002 0.000 0.810 129 E CB -0.349 29.284 29.700 -0.111 0.000 0.738 129 E HN 0.448 nan 8.360 nan 0.000 0.467 130 I N 1.837 122.418 120.570 0.018 0.000 2.058 130 I HA -0.286 3.884 4.170 0.000 0.000 0.235 130 I C 2.774 178.967 176.117 0.127 0.000 1.053 130 I CA 1.383 62.718 61.300 0.059 0.000 1.313 130 I CB -1.458 36.564 38.000 0.037 0.000 1.039 130 I HN 0.061 nan 8.210 nan 0.000 0.396 131 A N 1.083 123.949 122.820 0.076 0.000 1.940 131 A HA -0.245 4.075 4.320 0.000 0.000 0.221 131 A C 2.462 180.071 177.584 0.042 0.000 1.190 131 A CA 1.927 54.001 52.037 0.062 0.000 0.647 131 A CB -1.070 17.953 19.000 0.038 0.000 0.821 131 A HN 0.475 nan 8.150 nan 0.000 0.457 132 L N -1.967 119.279 121.223 0.038 0.000 1.937 132 L HA -0.195 4.145 4.340 0.000 0.000 0.213 132 L C 2.456 179.271 176.870 -0.091 0.000 1.077 132 L CA 1.963 56.784 54.840 -0.033 0.000 0.758 132 L CB -0.411 41.660 42.059 0.020 0.000 0.888 132 L HN 0.657 nan 8.230 nan 0.000 0.433 133 W N -0.849 120.282 121.300 -0.282 0.000 2.721 133 W HA 0.013 4.674 4.660 0.000 0.000 0.245 133 W C -0.102 176.197 176.519 -0.366 0.000 1.276 133 W CA -0.243 56.868 57.345 -0.389 0.000 1.342 133 W CB -0.373 28.722 29.460 -0.608 0.000 1.135 133 W HN -0.069 nan 8.180 nan 0.000 0.654 134 F N -1.702 118.207 119.950 -0.069 0.000 2.645 134 F HA 0.286 4.813 4.527 0.000 0.000 0.310 134 F C -0.011 175.697 175.800 -0.154 0.000 1.102 134 F CA -2.156 55.762 58.000 -0.136 0.000 0.952 134 F CB 0.588 39.583 39.000 -0.009 0.000 1.326 134 F HN -0.328 nan 8.300 nan 0.000 0.456 135 H N 2.143 121.377 119.070 0.273 0.000 2.723 135 H HA 0.207 4.763 4.556 0.000 0.000 0.294 135 H C -2.077 173.346 175.328 0.157 0.000 1.079 135 H CA -2.018 54.120 56.048 0.150 0.000 1.411 135 H CB 0.881 30.700 29.762 0.094 0.000 1.439 135 H HN 0.106 nan 8.280 nan 0.000 0.474 136 P HA -0.118 nan 4.420 nan 0.000 0.198 136 P C -0.198 177.173 177.300 0.119 0.000 1.238 136 P CA 0.986 64.167 63.100 0.135 0.000 0.841 136 P CB -0.302 31.463 31.700 0.109 0.000 1.579 137 E N -2.506 117.781 120.200 0.145 0.000 2.614 137 E HA 0.030 4.381 4.350 0.000 0.000 0.192 137 E C 0.701 177.365 176.600 0.107 0.000 0.930 137 E CA -0.171 56.288 56.400 0.099 0.000 1.346 137 E CB -0.103 29.643 29.700 0.077 0.000 1.252 137 E HN 0.229 nan 8.360 nan 0.000 0.647 138 E N 0.790 121.084 120.200 0.157 0.000 2.479 138 E HA 0.068 4.418 4.350 0.000 0.000 0.193 138 E C -0.233 176.403 176.600 0.060 0.000 1.049 138 E CA 0.080 56.588 56.400 0.179 0.000 0.870 138 E CB 0.474 30.421 29.700 0.411 0.000 0.944 138 E HN 0.026 nan 8.360 nan 0.000 0.492 139 L N 2.184 123.409 121.223 0.003 0.000 2.268 139 L HA 0.213 4.553 4.340 0.000 0.000 0.289 139 L C -0.146 176.726 176.870 0.004 0.000 1.064 139 L CA -0.627 54.179 54.840 -0.056 0.000 0.824 139 L CB 0.715 42.728 42.059 -0.077 0.000 1.202 139 L HN -0.182 nan 8.230 nan 0.000 0.433 140 V N 3.524 123.453 119.914 0.025 0.000 2.406 140 V HA 0.269 4.389 4.120 0.000 0.000 0.272 140 V C 0.550 176.775 176.094 0.218 0.000 1.043 140 V CA -0.639 61.717 62.300 0.093 0.000 0.915 140 V CB 1.279 33.118 31.823 0.027 0.000 0.988 140 V HN 0.666 nan 8.190 nan 0.000 0.466 141 N N 5.079 123.876 118.700 0.162 0.000 2.420 141 N HA 0.456 5.197 4.740 0.000 0.000 0.249 141 N C -0.965 174.676 175.510 0.218 0.000 1.033 141 N CA -0.204 52.929 53.050 0.139 0.000 0.944 141 N CB 0.445 38.959 38.487 0.045 0.000 1.113 141 N HN 0.692 nan 8.380 nan 0.000 0.502 142 Y N 0.503 120.808 120.300 0.008 0.000 2.713 142 Y HA 0.636 5.186 4.550 0.000 0.000 0.335 142 Y C -1.695 174.225 175.900 0.033 0.000 1.222 142 Y CA -1.212 56.899 58.100 0.018 0.000 1.061 142 Y CB 0.642 39.111 38.460 0.016 0.000 1.314 142 Y HN -0.015 nan 8.280 nan 0.000 0.453 143 K N 1.116 121.510 120.400 -0.010 0.000 2.316 143 K HA 0.589 4.909 4.320 0.000 0.000 0.251 143 K C -1.061 175.529 176.600 -0.018 0.000 0.934 143 K CA -0.916 55.307 56.287 -0.108 0.000 0.802 143 K CB 2.015 34.520 32.500 0.008 0.000 1.171 143 K HN 0.812 nan 8.250 nan 0.000 0.426 144 S N 0.153 115.835 115.700 -0.030 0.000 2.564 144 S HA -0.006 4.464 4.470 0.000 0.000 0.278 144 S C 1.623 176.290 174.600 0.112 0.000 1.333 144 S CA -0.515 57.742 58.200 0.095 0.000 1.048 144 S CB 0.220 63.486 63.200 0.109 0.000 0.900 144 S HN 0.849 nan 8.310 nan 0.000 0.505 145 C N 1.117 120.499 119.300 0.137 0.000 2.410 145 C HA 0.093 4.553 4.460 0.000 0.000 0.281 145 C C 1.690 176.782 174.990 0.170 0.000 1.318 145 C CA 0.487 59.586 59.018 0.134 0.000 1.776 145 C CB -1.883 25.932 27.740 0.125 0.000 1.942 145 C HN 0.918 nan 8.230 nan 0.000 0.508 146 A N -0.351 122.583 122.820 0.191 0.000 2.637 146 A HA 0.291 4.611 4.320 0.000 0.000 0.293 146 A C 1.924 179.626 177.584 0.197 0.000 1.216 146 A CA 0.290 52.509 52.037 0.303 0.000 0.956 146 A CB -0.628 18.527 19.000 0.259 0.000 1.174 146 A HN 0.718 nan 8.150 nan 0.000 0.525 147 Q N 0.638 120.512 119.800 0.123 0.000 2.124 147 Q HA -0.191 4.150 4.340 0.000 0.000 0.202 147 Q C 0.986 177.014 176.000 0.045 0.000 0.977 147 Q CA 1.704 57.573 55.803 0.110 0.000 0.850 147 Q CB -0.100 28.701 28.738 0.105 0.000 0.901 147 Q HN 0.687 nan 8.270 nan 0.000 0.429 148 N N -0.522 118.116 118.700 -0.103 0.000 2.520 148 N HA -0.146 4.594 4.740 0.000 0.000 0.185 148 N C 0.584 175.683 175.510 -0.684 0.000 1.068 148 N CA 0.927 53.755 53.050 -0.369 0.000 0.911 148 N CB -0.147 37.987 38.487 -0.589 0.000 0.961 148 N HN 0.441 nan 8.380 nan 0.000 0.446 149 W N 0.159 121.450 121.300 -0.016 0.000 2.942 149 W HA 0.316 4.976 4.660 -0.000 0.000 0.263 149 W C 1.636 178.082 176.519 -0.121 0.000 1.296 149 W CA -0.359 56.953 57.345 -0.054 0.000 1.504 149 W CB 0.049 29.481 29.460 -0.047 0.000 1.096 149 W HN -0.044 nan 8.180 nan 0.000 0.639 150 I N -1.907 118.616 120.570 -0.079 0.000 3.616 150 I HA 0.030 4.200 4.170 0.000 0.000 0.296 150 I C -0.413 175.343 176.117 -0.600 0.000 1.226 150 I CA 0.117 61.199 61.300 -0.363 0.000 1.394 150 I CB 0.126 37.797 38.000 -0.549 0.000 1.171 150 I HN -0.290 nan 8.210 nan 0.000 0.442 151 Y N 1.120 121.382 120.300 -0.064 0.000 2.429 151 Y HA 0.637 5.187 4.550 0.000 0.000 0.342 151 Y C 0.121 175.949 175.900 -0.119 0.000 1.004 151 Y CA -2.448 55.606 58.100 -0.077 0.000 1.075 151 Y CB -0.019 38.410 38.460 -0.053 0.000 1.214 151 Y HN 0.054 nan 8.280 nan 0.000 0.455 152 E N 0.000 120.260 120.200 0.101 0.000 2.725 152 E HA 0.000 4.350 4.350 0.000 0.000 0.291 152 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 152 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440