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 1dqe_1_A DATA FIRST_RESID 1 DATA SEQUENCE SQEVMKNLSL NFGKALDEcK KEMTLTDAIN EDFYNFWKEG YEIKNRETGc DATA SEQUENCE AIMcLSTKLN MLDPEGNLHH GNAMEFAKKH GADETMAQQL IDIVHGcEKS DATA SEQUENCE TPANDDKcIW TLGVATcFKA EIHKLNWAPS MDVAVGE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.238 174.600 -0.603 0.000 1.055 1 S CA 0.000 57.646 58.200 -0.923 0.000 1.107 1 S CB 0.000 62.909 63.200 -0.485 0.000 0.593 2 Q N 1.063 120.670 119.800 -0.323 0.000 2.061 2 Q HA -0.178 4.160 4.340 -0.003 0.000 0.204 2 Q C 1.377 177.245 176.000 -0.220 0.000 0.984 2 Q CA 2.355 58.020 55.803 -0.229 0.000 0.846 2 Q CB -0.326 28.329 28.738 -0.139 0.000 0.902 2 Q HN 0.857 nan 8.270 nan 0.000 0.421 3 E N 0.146 120.232 120.200 -0.189 0.000 2.070 3 E HA -0.189 4.159 4.350 -0.003 0.000 0.197 3 E C 2.037 178.546 176.600 -0.152 0.000 1.004 3 E CA 1.512 57.824 56.400 -0.148 0.000 0.805 3 E CB -0.333 29.292 29.700 -0.125 0.000 0.744 3 E HN 0.105 nan 8.360 nan 0.000 0.451 4 V N 0.661 120.452 119.914 -0.206 0.000 2.343 4 V HA -0.268 3.850 4.120 -0.003 0.000 0.247 4 V C 2.168 178.175 176.094 -0.144 0.000 1.051 4 V CA 1.568 63.761 62.300 -0.178 0.000 1.036 4 V CB -0.410 31.272 31.823 -0.234 0.000 0.654 4 V HN 0.324 nan 8.190 nan 0.000 0.451 5 M N -0.037 119.435 119.600 -0.213 0.000 2.159 5 M HA -0.184 4.294 4.480 -0.003 0.000 0.263 5 M C 2.204 178.435 176.300 -0.114 0.000 1.063 5 M CA 1.829 57.030 55.300 -0.165 0.000 1.110 5 M CB -1.188 31.224 32.600 -0.313 0.000 1.374 5 M HN 0.418 nan 8.290 nan 0.000 0.411 6 K N 0.503 120.824 120.400 -0.131 0.000 2.032 6 K HA -0.202 4.116 4.320 -0.003 0.000 0.209 6 K C 1.824 178.421 176.600 -0.005 0.000 1.048 6 K CA 1.754 58.011 56.287 -0.049 0.000 0.927 6 K CB -0.281 32.187 32.500 -0.054 0.000 0.712 6 K HN 0.395 nan 8.250 nan 0.000 0.441 7 N N -0.141 118.537 118.700 -0.038 0.000 2.120 7 N HA -0.151 4.587 4.740 -0.003 0.000 0.188 7 N C 1.741 177.209 175.510 -0.070 0.000 1.024 7 N CA 0.819 53.838 53.050 -0.051 0.000 0.852 7 N CB 0.054 38.512 38.487 -0.049 0.000 1.003 7 N HN 0.089 nan 8.380 nan 0.000 0.424 8 L N 0.986 122.208 121.223 -0.002 0.000 2.046 8 L HA -0.072 4.266 4.340 -0.003 0.000 0.208 8 L C 2.493 179.508 176.870 0.243 0.000 1.077 8 L CA 1.315 56.219 54.840 0.107 0.000 0.747 8 L CB -0.948 41.237 42.059 0.212 0.000 0.896 8 L HN 0.083 nan 8.230 nan 0.000 0.432 9 S N -0.665 115.163 115.700 0.213 0.000 2.355 9 S HA -0.101 4.367 4.470 -0.003 0.000 0.222 9 S C 2.002 176.732 174.600 0.217 0.000 1.031 9 S CA 1.010 59.384 58.200 0.290 0.000 0.993 9 S CB -0.315 63.139 63.200 0.424 0.000 0.859 9 S HN 0.323 nan 8.310 nan 0.000 0.453 10 L N 1.880 123.177 121.223 0.123 0.000 2.046 10 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 10 L C 2.244 179.131 176.870 0.029 0.000 1.077 10 L CA 0.953 55.831 54.840 0.063 0.000 0.747 10 L CB -0.626 41.445 42.059 0.020 0.000 0.896 10 L HN 0.324 nan 8.230 nan 0.000 0.432 11 N N -0.293 118.382 118.700 -0.042 0.000 2.244 11 N HA -0.196 4.542 4.740 -0.003 0.000 0.183 11 N C 1.815 177.442 175.510 0.194 0.000 1.016 11 N CA 1.273 54.273 53.050 -0.084 0.000 0.866 11 N CB -0.152 37.869 38.487 -0.777 0.000 0.980 11 N HN 0.242 nan 8.380 nan 0.000 0.430 12 F N 1.548 121.617 119.950 0.198 0.000 2.259 12 F HA 0.059 4.583 4.527 -0.005 0.000 0.298 12 F C 2.168 177.952 175.800 -0.026 0.000 1.088 12 F CA 1.095 59.138 58.000 0.072 0.000 1.358 12 F CB -0.312 38.706 39.000 0.030 0.000 1.040 12 F HN -0.077 nan 8.300 nan 0.000 0.505 13 G N -0.274 108.554 108.800 0.046 0.000 2.813 13 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.209 13 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.209 13 G C 1.553 176.356 174.900 -0.163 0.000 1.150 13 G CA 0.067 45.103 45.100 -0.106 0.000 0.785 13 G HN 0.297 nan 8.290 nan 0.000 0.535 14 K N 0.799 121.132 120.400 -0.111 0.000 2.057 14 K HA -0.008 4.310 4.320 -0.003 0.000 0.207 14 K C 2.437 178.964 176.600 -0.120 0.000 1.049 14 K CA 1.171 57.404 56.287 -0.089 0.000 0.931 14 K CB -0.120 32.352 32.500 -0.046 0.000 0.714 14 K HN 0.224 nan 8.250 nan 0.000 0.440 15 A N 1.225 123.949 122.820 -0.159 0.000 2.261 15 A HA 0.001 4.318 4.320 -0.003 0.000 0.208 15 A C 1.717 179.189 177.584 -0.188 0.000 1.223 15 A CA 0.182 52.126 52.037 -0.156 0.000 0.833 15 A CB -0.415 18.494 19.000 -0.152 0.000 0.830 15 A HN 0.195 nan 8.150 nan 0.000 0.483 16 L N -0.138 120.942 121.223 -0.237 0.000 2.042 16 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 16 L C 1.744 178.498 176.870 -0.193 0.000 1.076 16 L CA 2.306 56.973 54.840 -0.288 0.000 0.749 16 L CB -0.495 41.286 42.059 -0.463 0.000 0.893 16 L HN 0.415 nan 8.230 nan 0.000 0.432 17 D N -0.521 119.790 120.400 -0.149 0.000 2.123 17 D HA -0.265 4.372 4.640 -0.003 0.000 0.196 17 D C 1.982 178.234 176.300 -0.080 0.000 0.992 17 D CA 1.616 55.557 54.000 -0.099 0.000 0.833 17 D CB 0.097 40.852 40.800 -0.075 0.000 0.954 17 D HN 0.610 nan 8.370 nan 0.000 0.455 18 E N 0.143 120.293 120.200 -0.083 0.000 2.051 18 E HA -0.158 4.190 4.350 -0.003 0.000 0.192 18 E C 2.200 178.760 176.600 -0.067 0.000 0.991 18 E CA 1.008 57.368 56.400 -0.067 0.000 0.799 18 E CB 0.032 29.691 29.700 -0.068 0.000 0.748 18 E HN 0.205 nan 8.360 nan 0.000 0.449 19 c N 0.972 119.520 118.600 -0.087 0.000 2.422 19 c HA -0.053 4.515 4.570 -0.003 0.000 0.279 19 c C 2.605 176.666 174.090 -0.049 0.000 1.305 19 c CA 0.621 56.908 56.329 -0.070 0.000 1.757 19 c CB -0.734 41.724 42.510 -0.087 0.000 1.962 19 c HN 0.438 nan 8.230 nan 0.000 0.499 20 K N 0.925 121.289 120.400 -0.060 0.000 2.026 20 K HA -0.143 4.175 4.320 -0.003 0.000 0.208 20 K C 2.119 178.706 176.600 -0.022 0.000 1.048 20 K CA 1.353 57.619 56.287 -0.035 0.000 0.929 20 K CB -0.066 32.407 32.500 -0.045 0.000 0.713 20 K HN 0.505 nan 8.250 nan 0.000 0.439 21 K N 0.732 121.115 120.400 -0.029 0.000 1.978 21 K HA -0.179 4.139 4.320 -0.003 0.000 0.214 21 K C 2.005 178.596 176.600 -0.015 0.000 1.049 21 K CA 1.903 58.178 56.287 -0.020 0.000 0.939 21 K CB -0.186 32.299 32.500 -0.024 0.000 0.721 21 K HN 0.207 nan 8.250 nan 0.000 0.441 22 E N 0.334 120.522 120.200 -0.020 0.000 2.171 22 E HA -0.172 4.176 4.350 -0.003 0.000 0.197 22 E C 1.637 178.232 176.600 -0.008 0.000 0.997 22 E CA 1.052 57.443 56.400 -0.016 0.000 0.810 22 E CB -0.025 29.662 29.700 -0.021 0.000 0.738 22 E HN 0.338 nan 8.360 nan 0.000 0.467 23 M N -0.067 119.530 119.600 -0.005 0.000 2.383 23 M HA 0.078 4.556 4.480 -0.003 0.000 0.247 23 M C -0.022 176.284 176.300 0.010 0.000 1.117 23 M CA 0.353 55.656 55.300 0.005 0.000 0.995 23 M CB 0.246 32.853 32.600 0.011 0.000 1.480 23 M HN -0.092 nan 8.290 nan 0.000 0.485 24 T N 1.945 116.502 114.554 0.005 0.000 3.708 24 T HA -0.158 4.190 4.350 -0.003 0.000 0.375 24 T C 0.104 174.814 174.700 0.017 0.000 0.763 24 T CA 0.534 62.639 62.100 0.008 0.000 1.915 24 T CB -2.350 66.523 68.868 0.009 0.000 1.783 24 T HN 0.407 nan 8.240 nan 0.000 0.734 25 L N 1.264 122.500 121.223 0.021 0.000 2.395 25 L HA 0.467 4.805 4.340 -0.003 0.000 0.269 25 L C 1.642 178.533 176.870 0.035 0.000 1.133 25 L CA -0.828 54.033 54.840 0.036 0.000 0.812 25 L CB 0.698 42.787 42.059 0.051 0.000 1.125 25 L HN 0.484 nan 8.230 nan 0.000 0.452 26 T N -2.842 111.738 114.554 0.042 0.000 2.726 26 T HA 0.059 4.406 4.350 -0.003 0.000 0.294 26 T C 0.589 175.319 174.700 0.050 0.000 1.013 26 T CA -0.675 61.448 62.100 0.039 0.000 0.996 26 T CB 0.691 69.582 68.868 0.039 0.000 1.016 26 T HN 0.520 nan 8.240 nan 0.000 0.529 27 D N 0.108 120.533 120.400 0.043 0.000 2.363 27 D HA 0.178 4.815 4.640 -0.003 0.000 0.226 27 D C 2.082 178.424 176.300 0.069 0.000 1.020 27 D CA 0.660 54.690 54.000 0.050 0.000 0.892 27 D CB -0.586 40.232 40.800 0.031 0.000 0.900 27 D HN 0.704 nan 8.370 nan 0.000 0.531 28 A N 1.071 123.934 122.820 0.071 0.000 1.978 28 A HA -0.174 4.144 4.320 -0.003 0.000 0.220 28 A C 2.181 179.836 177.584 0.119 0.000 1.170 28 A CA 0.921 53.006 52.037 0.081 0.000 0.636 28 A CB -0.797 18.242 19.000 0.066 0.000 0.810 28 A HN 0.481 nan 8.150 nan 0.000 0.448 29 I N -3.181 117.481 120.570 0.153 0.000 2.830 29 I HA -0.120 4.048 4.170 -0.003 0.000 0.263 29 I C 1.507 177.814 176.117 0.317 0.000 1.230 29 I CA 1.381 62.830 61.300 0.248 0.000 1.480 29 I CB -0.471 37.737 38.000 0.347 0.000 1.095 29 I HN 0.024 nan 8.210 nan 0.000 0.455 30 N N 1.793 120.623 118.700 0.216 0.000 2.142 30 N HA -0.210 4.528 4.740 -0.003 0.000 0.186 30 N C 1.820 177.457 175.510 0.212 0.000 1.023 30 N CA 1.556 54.730 53.050 0.207 0.000 0.852 30 N CB -0.350 38.194 38.487 0.095 0.000 0.998 30 N HN 0.578 nan 8.380 nan 0.000 0.424 31 E N 0.408 120.702 120.200 0.157 0.000 2.204 31 E HA -0.148 4.200 4.350 -0.003 0.000 0.194 31 E C 0.407 177.059 176.600 0.087 0.000 0.989 31 E CA 0.828 57.313 56.400 0.140 0.000 0.824 31 E CB 0.167 29.960 29.700 0.154 0.000 0.756 31 E HN 0.247 nan 8.360 nan 0.000 0.477 32 D N -0.460 120.022 120.400 0.136 0.000 2.123 32 D HA -0.098 4.540 4.640 -0.003 0.000 0.200 32 D C 1.552 177.809 176.300 -0.071 0.000 0.976 32 D CA 0.791 54.820 54.000 0.048 0.000 0.831 32 D CB -0.298 40.504 40.800 0.003 0.000 0.974 32 D HN 0.215 nan 8.370 nan 0.000 0.469 33 F N -0.366 119.673 119.950 0.147 0.000 2.206 33 F HA -0.110 4.413 4.527 -0.008 0.000 0.298 33 F C 2.211 178.081 175.800 0.116 0.000 1.090 33 F CA 0.495 58.582 58.000 0.145 0.000 1.323 33 F CB -0.308 38.752 39.000 0.100 0.000 1.028 33 F HN -0.050 nan 8.300 nan 0.000 0.492 34 Y N 0.979 121.361 120.300 0.136 0.000 2.274 34 Y HA -0.166 4.391 4.550 0.012 0.000 0.290 34 Y C 1.770 177.638 175.900 -0.055 0.000 1.145 34 Y CA 1.556 59.684 58.100 0.046 0.000 1.203 34 Y CB -0.462 38.006 38.460 0.014 0.000 0.984 34 Y HN -0.017 nan 8.280 nan 0.000 0.533 35 N N -0.588 117.982 118.700 -0.217 0.000 2.230 35 N HA -0.058 4.680 4.740 -0.003 0.000 0.202 35 N C 1.266 176.539 175.510 -0.395 0.000 1.119 35 N CA 0.068 52.811 53.050 -0.512 0.000 0.851 35 N CB -0.279 37.405 38.487 -1.337 0.000 0.990 35 N HN 0.314 nan 8.380 nan 0.000 0.497 36 F N 0.158 119.903 119.950 -0.342 0.000 2.120 36 F HA -0.186 4.337 4.527 -0.007 0.000 0.300 36 F C 1.105 176.670 175.800 -0.392 0.000 1.095 36 F CA 1.666 59.413 58.000 -0.422 0.000 1.249 36 F CB -0.019 38.660 39.000 -0.535 0.000 0.995 36 F HN 0.072 nan 8.300 nan 0.000 0.480 37 W N 0.338 121.736 121.300 0.163 0.000 3.223 37 W HA 0.193 4.849 4.660 -0.006 0.000 0.389 37 W C 0.248 176.874 176.519 0.178 0.000 1.118 37 W CA -0.814 56.629 57.345 0.163 0.000 1.902 37 W CB 0.005 29.551 29.460 0.144 0.000 1.094 37 W HN -0.372 nan 8.180 nan 0.000 0.666 38 K N 2.156 122.691 120.400 0.226 0.000 2.316 38 K HA 0.059 4.377 4.320 -0.003 0.000 0.289 38 K C 0.047 176.721 176.600 0.123 0.000 1.070 38 K CA -0.050 56.332 56.287 0.159 0.000 0.928 38 K CB 0.424 32.948 32.500 0.040 0.000 1.039 38 K HN -0.001 nan 8.250 nan 0.000 0.480 39 E N 2.676 122.905 120.200 0.048 0.000 2.384 39 E HA 0.162 4.509 4.350 -0.003 0.000 0.266 39 E C 0.584 177.091 176.600 -0.155 0.000 1.012 39 E CA 1.049 57.263 56.400 -0.309 0.000 0.901 39 E CB 0.239 29.763 29.700 -0.294 0.000 0.967 39 E HN 0.827 nan 8.360 nan 0.000 0.435 40 G N 3.340 112.019 108.800 -0.202 0.000 2.234 40 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.260 40 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.260 40 G C -0.165 174.700 174.900 -0.057 0.000 0.987 40 G CA 0.455 45.489 45.100 -0.109 0.000 0.625 40 G HN 0.659 nan 8.290 nan 0.000 0.532 41 Y N 3.203 123.432 120.300 -0.118 0.000 2.465 41 Y HA 0.471 5.021 4.550 0.000 0.000 0.331 41 Y C 0.496 176.317 175.900 -0.133 0.000 1.102 41 Y CA -0.336 57.704 58.100 -0.100 0.000 1.358 41 Y CB 0.548 38.956 38.460 -0.087 0.000 1.213 41 Y HN 0.275 nan 8.280 nan 0.000 0.525 42 E N 7.911 127.678 120.200 -0.722 0.000 2.167 42 E HA 0.199 4.547 4.350 -0.003 0.000 0.284 42 E C -0.579 175.646 176.600 -0.624 0.000 1.016 42 E CA -0.368 55.728 56.400 -0.506 0.000 0.817 42 E CB 1.316 30.794 29.700 -0.370 0.000 1.080 42 E HN 0.653 nan 8.360 nan 0.000 0.397 43 I N 3.111 123.496 120.570 -0.308 0.000 2.396 43 I HA 0.041 4.209 4.170 -0.003 0.000 0.289 43 I C 1.244 177.272 176.117 -0.148 0.000 1.056 43 I CA 0.391 61.595 61.300 -0.160 0.000 1.365 43 I CB 0.421 38.338 38.000 -0.137 0.000 1.407 43 I HN 0.381 nan 8.210 nan 0.000 0.509 44 K N 3.058 123.391 120.400 -0.112 0.000 2.558 44 K HA 0.192 4.510 4.320 -0.003 0.000 0.215 44 K C -0.062 176.517 176.600 -0.035 0.000 1.298 44 K CA -0.294 55.944 56.287 -0.082 0.000 1.008 44 K CB 0.539 32.980 32.500 -0.098 0.000 1.073 44 K HN 0.496 nan 8.250 nan 0.000 0.606 45 N N 2.601 121.294 118.700 -0.012 0.000 2.438 45 N HA -0.010 4.728 4.740 -0.003 0.000 0.267 45 N C 0.785 176.310 175.510 0.024 0.000 1.222 45 N CA 0.336 53.396 53.050 0.017 0.000 0.930 45 N CB 1.116 39.629 38.487 0.043 0.000 1.083 45 N HN 0.174 nan 8.380 nan 0.000 0.476 46 R N 3.065 123.581 120.500 0.028 0.000 2.140 46 R HA -0.224 4.114 4.340 -0.003 0.000 0.250 46 R C 1.012 177.347 176.300 0.058 0.000 1.150 46 R CA 1.778 57.903 56.100 0.041 0.000 0.966 46 R CB 0.083 30.407 30.300 0.041 0.000 0.869 46 R HN 0.619 nan 8.270 nan 0.000 0.445 47 E N -1.004 119.235 120.200 0.065 0.000 2.265 47 E HA -0.135 4.213 4.350 -0.003 0.000 0.196 47 E C 1.655 178.326 176.600 0.117 0.000 0.996 47 E CA 1.553 58.003 56.400 0.084 0.000 0.832 47 E CB 0.091 29.840 29.700 0.082 0.000 0.756 47 E HN 0.449 nan 8.360 nan 0.000 0.491 48 T N -0.266 114.350 114.554 0.104 0.000 2.904 48 T HA -0.075 4.273 4.350 -0.003 0.000 0.267 48 T C 1.779 176.550 174.700 0.118 0.000 1.059 48 T CA 0.969 63.141 62.100 0.120 0.000 1.137 48 T CB -0.235 68.633 68.868 0.000 0.000 0.879 48 T HN 0.342 nan 8.240 nan 0.000 0.467 49 G N 0.615 109.466 108.800 0.085 0.000 2.421 49 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.216 49 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.216 49 G C 1.884 176.855 174.900 0.118 0.000 1.171 49 G CA 1.055 46.209 45.100 0.090 0.000 0.775 49 G HN 0.540 nan 8.290 nan 0.000 0.543 50 c N 1.050 119.716 118.600 0.110 0.000 2.413 50 c HA 0.082 4.650 4.570 -0.003 0.000 0.276 50 c C 3.546 177.704 174.090 0.114 0.000 1.248 50 c CA 0.931 57.322 56.329 0.103 0.000 1.742 50 c CB -1.074 41.487 42.510 0.084 0.000 2.017 50 c HN 0.572 nan 8.230 nan 0.000 0.481 51 A N 0.349 123.263 122.820 0.157 0.000 1.877 51 A HA -0.106 4.212 4.320 -0.003 0.000 0.216 51 A C 2.034 179.729 177.584 0.186 0.000 1.186 51 A CA 1.603 53.746 52.037 0.176 0.000 0.620 51 A CB -0.596 18.602 19.000 0.330 0.000 0.822 51 A HN 0.594 nan 8.150 nan 0.000 0.443 52 I N -0.997 119.735 120.570 0.269 0.000 2.226 52 I HA -0.293 3.875 4.170 -0.003 0.000 0.245 52 I C 2.714 178.949 176.117 0.197 0.000 1.100 52 I CA 1.800 63.277 61.300 0.295 0.000 1.374 52 I CB -0.224 37.933 38.000 0.262 0.000 1.057 52 I HN 0.460 nan 8.210 nan 0.000 0.413 53 M N -0.097 119.591 119.600 0.146 0.000 2.117 53 M HA -0.292 4.186 4.480 -0.003 0.000 0.262 53 M C 2.664 179.001 176.300 0.061 0.000 1.065 53 M CA 1.895 57.266 55.300 0.118 0.000 1.114 53 M CB -0.280 32.394 32.600 0.122 0.000 1.361 53 M HN 0.512 nan 8.290 nan 0.000 0.408 54 c N 0.741 119.360 118.600 0.033 0.000 2.413 54 c HA -0.157 4.411 4.570 -0.003 0.000 0.276 54 c C 2.537 176.570 174.090 -0.094 0.000 1.236 54 c CA 1.088 57.405 56.329 -0.021 0.000 1.735 54 c CB -1.220 41.277 42.510 -0.022 0.000 2.031 54 c HN 0.653 nan 8.230 nan 0.000 0.474 55 L N 0.752 121.881 121.223 -0.156 0.000 2.017 55 L HA -0.121 4.217 4.340 -0.003 0.000 0.208 55 L C 2.846 179.476 176.870 -0.400 0.000 1.073 55 L CA 1.994 56.588 54.840 -0.410 0.000 0.745 55 L CB -0.788 40.806 42.059 -0.774 0.000 0.894 55 L HN 0.314 nan 8.230 nan 0.000 0.432 56 S N -0.866 114.741 115.700 -0.154 0.000 2.383 56 S HA -0.183 4.285 4.470 -0.003 0.000 0.229 56 S C 2.001 176.575 174.600 -0.044 0.000 1.030 56 S CA 1.835 60.032 58.200 -0.006 0.000 1.002 56 S CB -0.349 62.930 63.200 0.131 0.000 0.829 56 S HN 0.447 nan 8.310 nan 0.000 0.467 57 T N 2.147 116.679 114.554 -0.036 0.000 2.777 57 T HA -0.027 4.321 4.350 -0.003 0.000 0.266 57 T C 1.770 176.439 174.700 -0.053 0.000 1.040 57 T CA 0.978 63.063 62.100 -0.026 0.000 1.141 57 T CB -0.155 68.705 68.868 -0.013 0.000 0.868 57 T HN 0.391 nan 8.240 nan 0.000 0.444 58 K N 0.798 121.148 120.400 -0.083 0.000 2.103 58 K HA 0.029 4.347 4.320 -0.003 0.000 0.207 58 K C 1.735 178.285 176.600 -0.084 0.000 1.048 58 K CA 0.967 57.202 56.287 -0.088 0.000 0.930 58 K CB -0.280 32.150 32.500 -0.116 0.000 0.716 58 K HN 0.322 nan 8.250 nan 0.000 0.444 59 L N 1.397 122.551 121.223 -0.115 0.000 2.645 59 L HA 0.022 4.360 4.340 -0.003 0.000 0.235 59 L C -0.283 176.566 176.870 -0.036 0.000 1.150 59 L CA -0.075 54.720 54.840 -0.074 0.000 0.911 59 L CB -0.459 41.487 42.059 -0.187 0.000 1.077 59 L HN 0.271 nan 8.230 nan 0.000 0.438 60 N N -0.277 118.396 118.700 -0.045 0.000 2.725 60 N HA -0.246 4.492 4.740 -0.003 0.000 0.249 60 N C 0.589 176.070 175.510 -0.049 0.000 1.103 60 N CA 1.118 54.133 53.050 -0.057 0.000 0.707 60 N CB -1.225 37.220 38.487 -0.070 0.000 1.043 60 N HN 0.458 nan 8.380 nan 0.000 0.553 61 M N -0.221 119.377 119.600 -0.004 0.000 2.505 61 M HA 0.191 4.669 4.480 -0.003 0.000 0.230 61 M C 0.228 176.597 176.300 0.114 0.000 1.153 61 M CA 0.590 55.925 55.300 0.059 0.000 0.997 61 M CB 0.364 32.979 32.600 0.024 0.000 1.606 61 M HN 0.062 nan 8.290 nan 0.000 0.481 62 L N 0.443 121.717 121.223 0.085 0.000 2.381 62 L HA 0.426 4.764 4.340 -0.003 0.000 0.268 62 L C -0.496 176.441 176.870 0.111 0.000 0.997 62 L CA -1.066 53.845 54.840 0.119 0.000 0.818 62 L CB 1.745 43.862 42.059 0.096 0.000 1.310 62 L HN 0.105 nan 8.230 nan 0.000 0.416 63 D N 1.900 122.388 120.400 0.147 0.000 2.506 63 D HA 0.306 4.943 4.640 -0.003 0.000 0.272 63 D C -2.183 174.158 176.300 0.069 0.000 1.214 63 D CA -1.754 52.320 54.000 0.124 0.000 1.067 63 D CB 0.303 41.189 40.800 0.143 0.000 1.117 63 D HN 0.138 nan 8.370 nan 0.000 0.578 64 P HA 0.052 nan 4.420 nan 0.000 0.231 64 P C 0.534 177.836 177.300 0.004 0.000 1.168 64 P CA 0.796 63.908 63.100 0.021 0.000 0.779 64 P CB 0.161 31.869 31.700 0.014 0.000 0.844 65 E N -1.006 119.196 120.200 0.004 0.000 2.427 65 E HA 0.111 4.459 4.350 -0.003 0.000 0.196 65 E C 1.299 177.864 176.600 -0.060 0.000 1.028 65 E CA 0.633 57.011 56.400 -0.037 0.000 0.864 65 E CB -0.450 29.229 29.700 -0.035 0.000 0.813 65 E HN 0.172 nan 8.360 nan 0.000 0.514 66 G N 1.060 109.868 108.800 0.014 0.000 2.157 66 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.239 66 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.239 66 G C -0.026 174.997 174.900 0.206 0.000 0.982 66 G CA -0.158 44.989 45.100 0.078 0.000 0.650 66 G HN 0.130 nan 8.290 nan 0.000 0.527 67 N N -0.148 118.667 118.700 0.191 0.000 2.493 67 N HA 0.516 5.254 4.740 -0.003 0.000 0.275 67 N C 0.272 175.928 175.510 0.243 0.000 1.186 67 N CA -0.631 52.594 53.050 0.290 0.000 0.978 67 N CB 1.405 40.043 38.487 0.251 0.000 1.184 67 N HN 0.274 nan 8.380 nan 0.000 0.487 68 L N 1.625 123.003 121.223 0.260 0.000 2.490 68 L HA -0.013 4.325 4.340 -0.003 0.000 0.274 68 L C 0.695 177.734 176.870 0.282 0.000 1.201 68 L CA 0.262 55.235 54.840 0.223 0.000 0.869 68 L CB 0.048 42.204 42.059 0.160 0.000 1.123 68 L HN 0.446 nan 8.230 nan 0.000 0.484 69 H N 4.818 123.978 119.070 0.151 0.000 2.800 69 H HA 0.086 4.640 4.556 -0.004 0.000 0.291 69 H C 0.513 175.959 175.328 0.196 0.000 1.076 69 H CA 0.321 56.453 56.048 0.139 0.000 1.452 69 H CB 0.473 30.285 29.762 0.082 0.000 1.461 69 H HN 0.824 nan 8.280 nan 0.000 0.488 70 H N 2.706 121.586 119.070 -0.316 0.000 2.395 70 H HA -0.094 4.460 4.556 -0.003 0.000 0.299 70 H C 1.982 177.263 175.328 -0.079 0.000 1.070 70 H CA 0.631 56.584 56.048 -0.158 0.000 1.356 70 H CB 0.395 30.044 29.762 -0.188 0.000 1.401 70 H HN 0.829 nan 8.280 nan 0.000 0.524 71 G N 1.425 110.173 108.800 -0.086 0.000 2.476 71 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.218 71 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.218 71 G C 1.577 176.636 174.900 0.265 0.000 1.164 71 G CA 0.998 46.166 45.100 0.114 0.000 0.768 71 G HN 0.338 nan 8.290 nan 0.000 0.560 72 N N 0.883 119.883 118.700 0.499 0.000 2.300 72 N HA 0.056 4.794 4.740 -0.003 0.000 0.179 72 N C 2.423 178.083 175.510 0.250 0.000 1.016 72 N CA 1.015 54.247 53.050 0.305 0.000 0.876 72 N CB -0.406 38.201 38.487 0.199 0.000 0.979 72 N HN 0.305 nan 8.380 nan 0.000 0.432 73 A N 0.823 123.777 122.820 0.224 0.000 1.933 73 A HA -0.113 4.205 4.320 -0.003 0.000 0.218 73 A C 2.241 179.948 177.584 0.205 0.000 1.175 73 A CA 1.391 53.536 52.037 0.181 0.000 0.628 73 A CB -0.435 18.613 19.000 0.079 0.000 0.814 73 A HN 0.248 nan 8.150 nan 0.000 0.444 74 M N 0.180 119.868 119.600 0.146 0.000 2.132 74 M HA -0.113 4.365 4.480 -0.003 0.000 0.263 74 M C 1.850 178.221 176.300 0.118 0.000 1.065 74 M CA 2.449 57.816 55.300 0.112 0.000 1.122 74 M CB -0.474 32.175 32.600 0.081 0.000 1.365 74 M HN 0.545 nan 8.290 nan 0.000 0.411 75 E N -0.953 119.329 120.200 0.137 0.000 2.106 75 E HA -0.220 4.128 4.350 -0.003 0.000 0.192 75 E C 1.888 178.549 176.600 0.102 0.000 0.984 75 E CA 1.365 57.825 56.400 0.100 0.000 0.806 75 E CB -0.440 29.325 29.700 0.108 0.000 0.750 75 E HN 0.582 nan 8.360 nan 0.000 0.458 76 F N 1.228 121.209 119.950 0.052 0.000 2.069 76 F HA -0.173 4.351 4.527 -0.005 0.000 0.298 76 F C 2.137 177.995 175.800 0.096 0.000 1.113 76 F CA 1.886 59.939 58.000 0.089 0.000 1.214 76 F CB -0.650 38.447 39.000 0.162 0.000 0.978 76 F HN 0.119 nan 8.300 nan 0.000 0.474 77 A N 0.269 123.216 122.820 0.212 0.000 1.883 77 A HA -0.251 4.067 4.320 -0.003 0.000 0.217 77 A C 2.263 179.819 177.584 -0.046 0.000 1.186 77 A CA 2.125 54.222 52.037 0.099 0.000 0.624 77 A CB -0.813 18.277 19.000 0.151 0.000 0.822 77 A HN 0.487 nan 8.150 nan 0.000 0.444 78 K N -0.590 119.787 120.400 -0.039 0.000 2.097 78 K HA -0.140 4.178 4.320 -0.003 0.000 0.205 78 K C 2.188 178.691 176.600 -0.162 0.000 1.050 78 K CA 1.497 57.739 56.287 -0.075 0.000 0.938 78 K CB -0.126 32.352 32.500 -0.036 0.000 0.718 78 K HN 0.544 nan 8.250 nan 0.000 0.442 79 K N 0.353 120.583 120.400 -0.283 0.000 2.148 79 K HA -0.145 4.173 4.320 -0.003 0.000 0.204 79 K C 0.974 177.210 176.600 -0.607 0.000 1.050 79 K CA 1.223 57.230 56.287 -0.466 0.000 0.942 79 K CB 0.134 32.262 32.500 -0.619 0.000 0.724 79 K HN 0.233 nan 8.250 nan 0.000 0.446 80 H N -1.461 117.446 119.070 -0.272 0.000 2.505 80 H HA 0.212 4.767 4.556 -0.002 0.000 0.289 80 H C 0.742 175.968 175.328 -0.171 0.000 1.052 80 H CA 0.672 56.568 56.048 -0.254 0.000 1.156 80 H CB 1.247 30.759 29.762 -0.418 0.000 1.507 80 H HN 0.535 nan 8.280 nan 0.000 0.548 81 G N 0.319 109.069 108.800 -0.084 0.000 2.192 81 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.193 81 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.193 81 G C 0.491 175.340 174.900 -0.084 0.000 0.999 81 G CA -0.098 44.957 45.100 -0.075 0.000 0.659 81 G HN 0.618 nan 8.290 nan 0.000 0.503 82 A N 0.853 123.626 122.820 -0.077 0.000 2.401 82 A HA 0.588 4.906 4.320 -0.003 0.000 0.259 82 A C 0.616 178.167 177.584 -0.055 0.000 1.103 82 A CA 0.559 52.549 52.037 -0.078 0.000 0.789 82 A CB 0.174 19.147 19.000 -0.045 0.000 1.035 82 A HN 0.800 nan 8.150 nan 0.000 0.491 83 D N 1.317 121.683 120.400 -0.057 0.000 2.414 83 D HA 0.131 4.769 4.640 -0.003 0.000 0.251 83 D C 0.814 177.111 176.300 -0.005 0.000 1.252 83 D CA -0.193 53.789 54.000 -0.030 0.000 0.999 83 D CB 0.305 41.088 40.800 -0.027 0.000 1.093 83 D HN 0.600 nan 8.370 nan 0.000 0.515 84 E N -1.062 119.141 120.200 0.005 0.000 2.097 84 E HA -0.204 4.144 4.350 -0.003 0.000 0.196 84 E C 1.763 178.386 176.600 0.038 0.000 1.000 84 E CA 1.820 58.233 56.400 0.022 0.000 0.804 84 E CB -0.077 29.636 29.700 0.021 0.000 0.740 84 E HN 0.518 nan 8.360 nan 0.000 0.454 85 T N 0.678 115.256 114.554 0.041 0.000 2.770 85 T HA -0.117 4.231 4.350 -0.003 0.000 0.263 85 T C 1.799 176.560 174.700 0.102 0.000 1.039 85 T CA 1.074 63.214 62.100 0.066 0.000 1.142 85 T CB -0.123 68.784 68.868 0.065 0.000 0.868 85 T HN 0.184 nan 8.240 nan 0.000 0.435 86 M N 1.097 120.744 119.600 0.078 0.000 2.117 86 M HA -0.068 4.410 4.480 -0.003 0.000 0.262 86 M C 2.450 178.827 176.300 0.129 0.000 1.065 86 M CA 1.739 57.103 55.300 0.106 0.000 1.114 86 M CB -0.307 32.240 32.600 -0.089 0.000 1.361 86 M HN 0.287 nan 8.290 nan 0.000 0.408 87 A N -0.087 122.778 122.820 0.076 0.000 1.883 87 A HA -0.279 4.039 4.320 -0.003 0.000 0.217 87 A C 1.934 179.581 177.584 0.104 0.000 1.186 87 A CA 2.163 54.254 52.037 0.091 0.000 0.624 87 A CB -0.971 18.066 19.000 0.062 0.000 0.822 87 A HN 0.665 nan 8.150 nan 0.000 0.444 88 Q N -0.278 119.575 119.800 0.089 0.000 2.119 88 Q HA -0.181 4.157 4.340 -0.003 0.000 0.201 88 Q C 2.117 178.178 176.000 0.102 0.000 0.972 88 Q CA 2.113 57.962 55.803 0.077 0.000 0.847 88 Q CB -0.381 28.398 28.738 0.068 0.000 0.903 88 Q HN 0.773 nan 8.270 nan 0.000 0.433 89 Q N -0.366 119.522 119.800 0.146 0.000 2.061 89 Q HA -0.147 4.191 4.340 -0.003 0.000 0.204 89 Q C 2.128 178.239 176.000 0.185 0.000 0.984 89 Q CA 1.624 57.522 55.803 0.158 0.000 0.846 89 Q CB -0.201 28.665 28.738 0.212 0.000 0.902 89 Q HN 0.399 nan 8.270 nan 0.000 0.421 90 L N -0.078 121.303 121.223 0.265 0.000 2.083 90 L HA -0.218 4.120 4.340 -0.003 0.000 0.209 90 L C 2.162 179.175 176.870 0.239 0.000 1.083 90 L CA 0.614 55.654 54.840 0.334 0.000 0.752 90 L CB -0.410 41.868 42.059 0.366 0.000 0.899 90 L HN 0.236 nan 8.230 nan 0.000 0.433 91 I N 0.132 120.766 120.570 0.106 0.000 2.226 91 I HA -0.277 3.891 4.170 -0.003 0.000 0.245 91 I C 2.149 178.271 176.117 0.008 0.000 1.100 91 I CA 1.429 62.702 61.300 -0.046 0.000 1.374 91 I CB -0.723 37.152 38.000 -0.208 0.000 1.057 91 I HN 0.222 nan 8.210 nan 0.000 0.413 92 D N 0.229 120.672 120.400 0.073 0.000 2.144 92 D HA -0.140 4.498 4.640 -0.003 0.000 0.199 92 D C 2.405 178.786 176.300 0.136 0.000 0.984 92 D CA 1.245 55.321 54.000 0.126 0.000 0.834 92 D CB -0.217 40.644 40.800 0.102 0.000 0.955 92 D HN 0.326 nan 8.370 nan 0.000 0.465 93 I N 0.458 121.117 120.570 0.150 0.000 2.202 93 I HA -0.227 3.941 4.170 -0.003 0.000 0.242 93 I C 2.438 178.690 176.117 0.225 0.000 1.091 93 I CA 0.620 62.019 61.300 0.165 0.000 1.368 93 I CB -0.189 37.911 38.000 0.166 0.000 1.058 93 I HN -0.119 nan 8.210 nan 0.000 0.410 94 V N 0.368 120.439 119.914 0.262 0.000 2.287 94 V HA -0.373 3.745 4.120 -0.003 0.000 0.248 94 V C 2.475 178.674 176.094 0.176 0.000 1.053 94 V CA 2.295 64.691 62.300 0.161 0.000 1.027 94 V CB -1.016 30.813 31.823 0.011 0.000 0.646 94 V HN 0.526 nan 8.190 nan 0.000 0.447 95 H N 0.134 119.247 119.070 0.073 0.000 2.353 95 H HA -0.145 4.409 4.556 -0.004 0.000 0.300 95 H C 2.311 177.708 175.328 0.116 0.000 1.090 95 H CA 1.415 57.541 56.048 0.130 0.000 1.327 95 H CB -0.157 29.705 29.762 0.166 0.000 1.383 95 H HN 0.472 nan 8.280 nan 0.000 0.508 96 G N -0.064 108.758 108.800 0.037 0.000 2.440 96 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.218 96 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.218 96 G C 1.907 176.808 174.900 0.002 0.000 1.154 96 G CA 0.964 46.052 45.100 -0.019 0.000 0.767 96 G HN 0.491 nan 8.290 nan 0.000 0.552 97 c N 0.288 118.912 118.600 0.040 0.000 2.446 97 c HA 0.111 4.679 4.570 -0.003 0.000 0.279 97 c C 2.704 176.784 174.090 -0.016 0.000 1.366 97 c CA 0.598 56.932 56.329 0.008 0.000 1.763 97 c CB -0.629 41.896 42.510 0.025 0.000 1.929 97 c HN 0.572 nan 8.230 nan 0.000 0.509 98 E N 0.781 121.010 120.200 0.048 0.000 2.150 98 E HA -0.165 4.183 4.350 -0.003 0.000 0.193 98 E C 2.021 178.739 176.600 0.197 0.000 0.985 98 E CA 0.977 57.481 56.400 0.173 0.000 0.814 98 E CB -0.009 29.891 29.700 0.334 0.000 0.752 98 E HN 0.639 nan 8.360 nan 0.000 0.466 99 K N 0.165 120.606 120.400 0.070 0.000 2.314 99 K HA 0.009 4.327 4.320 -0.003 0.000 0.198 99 K C 2.179 178.807 176.600 0.045 0.000 1.045 99 K CA 1.015 57.328 56.287 0.043 0.000 0.988 99 K CB 0.268 32.736 32.500 -0.053 0.000 0.783 99 K HN 0.009 nan 8.250 nan 0.000 0.484 100 S N 0.391 116.108 115.700 0.028 0.000 2.524 100 S HA -0.025 4.443 4.470 -0.003 0.000 0.216 100 S C 0.918 175.532 174.600 0.023 0.000 0.987 100 S CA -0.147 58.063 58.200 0.017 0.000 0.909 100 S CB -0.266 62.933 63.200 -0.002 0.000 0.781 100 S HN 0.210 nan 8.310 nan 0.000 0.521 101 T N 1.352 115.926 114.554 0.034 0.000 2.907 101 T HA 0.621 4.969 4.350 -0.003 0.000 0.284 101 T C -3.086 171.691 174.700 0.128 0.000 1.004 101 T CA -2.097 60.022 62.100 0.031 0.000 1.063 101 T CB 0.744 69.566 68.868 -0.077 0.000 0.992 101 T HN 0.014 nan 8.240 nan 0.000 0.483 102 P HA 0.313 nan 4.420 nan 0.000 0.267 102 P C 0.100 177.553 177.300 0.254 0.000 1.209 102 P CA -0.332 62.854 63.100 0.144 0.000 0.763 102 P CB -0.198 31.559 31.700 0.095 0.000 0.816 103 A N 3.976 126.921 122.820 0.209 0.000 2.603 103 A HA -0.025 4.292 4.320 -0.003 0.000 0.235 103 A C 0.405 178.061 177.584 0.121 0.000 1.035 103 A CA 0.608 52.726 52.037 0.135 0.000 0.755 103 A CB -0.841 18.168 19.000 0.015 0.000 0.954 103 A HN 0.764 nan 8.150 nan 0.000 0.511 104 N N 0.694 119.424 118.700 0.049 0.000 2.406 104 N HA 0.257 4.995 4.740 -0.003 0.000 0.283 104 N C -0.475 175.022 175.510 -0.021 0.000 1.074 104 N CA -0.653 52.449 53.050 0.086 0.000 0.916 104 N CB 1.292 39.913 38.487 0.223 0.000 1.639 104 N HN 0.515 nan 8.380 nan 0.000 0.485 105 D N 0.260 120.648 120.400 -0.019 0.000 2.277 105 D HA -0.093 4.545 4.640 -0.003 0.000 0.208 105 D C -0.236 176.060 176.300 -0.006 0.000 0.962 105 D CA 0.923 54.896 54.000 -0.045 0.000 0.865 105 D CB 0.058 40.840 40.800 -0.030 0.000 0.939 105 D HN 0.534 nan 8.370 nan 0.000 0.510 106 D N 1.358 121.782 120.400 0.039 0.000 2.398 106 D HA -0.021 4.617 4.640 -0.003 0.000 0.250 106 D C 0.976 177.347 176.300 0.118 0.000 1.287 106 D CA 0.029 54.069 54.000 0.066 0.000 0.992 106 D CB 0.413 41.256 40.800 0.072 0.000 1.071 106 D HN -0.050 nan 8.370 nan 0.000 0.514 107 K N 1.697 122.157 120.400 0.101 0.000 2.127 107 K HA -0.197 4.121 4.320 -0.003 0.000 0.208 107 K C 1.998 178.738 176.600 0.233 0.000 1.047 107 K CA 1.581 57.974 56.287 0.175 0.000 0.927 107 K CB -0.050 32.513 32.500 0.104 0.000 0.716 107 K HN 0.500 nan 8.250 nan 0.000 0.450 108 c N 0.352 119.045 118.600 0.155 0.000 2.446 108 c HA -0.053 4.514 4.570 -0.003 0.000 0.277 108 c C 2.452 176.622 174.090 0.133 0.000 1.275 108 c CA 0.403 56.812 56.329 0.133 0.000 1.727 108 c CB -0.618 41.949 42.510 0.095 0.000 2.010 108 c HN 0.411 nan 8.230 nan 0.000 0.486 109 I N -1.082 119.571 120.570 0.138 0.000 2.500 109 I HA -0.159 4.009 4.170 -0.003 0.000 0.252 109 I C 2.441 178.644 176.117 0.143 0.000 1.142 109 I CA 1.247 62.613 61.300 0.110 0.000 1.451 109 I CB -0.336 37.725 38.000 0.101 0.000 1.093 109 I HN 0.497 nan 8.210 nan 0.000 0.430 110 W N 1.834 123.149 121.300 0.025 0.000 2.381 110 W HA -0.179 4.479 4.660 -0.003 0.000 0.301 110 W C 2.486 179.026 176.519 0.036 0.000 1.205 110 W CA 1.796 59.158 57.345 0.028 0.000 1.285 110 W CB -0.357 29.120 29.460 0.029 0.000 1.133 110 W HN -0.066 nan 8.180 nan 0.000 0.521 111 T N 1.434 116.066 114.554 0.131 0.000 2.746 111 T HA -0.248 4.100 4.350 -0.003 0.000 0.267 111 T C 1.703 176.330 174.700 -0.121 0.000 1.039 111 T CA 1.566 63.631 62.100 -0.059 0.000 1.142 111 T CB -0.845 68.099 68.868 0.126 0.000 0.866 111 T HN 0.130 nan 8.240 nan 0.000 0.444 112 L N 1.610 122.809 121.223 -0.040 0.000 2.051 112 L HA -0.075 4.262 4.340 -0.003 0.000 0.214 112 L C 2.505 179.309 176.870 -0.110 0.000 1.076 112 L CA 2.234 57.043 54.840 -0.051 0.000 0.758 112 L CB -1.188 40.862 42.059 -0.016 0.000 0.890 112 L HN 0.306 nan 8.230 nan 0.000 0.433 113 G N -1.463 107.240 108.800 -0.163 0.000 2.418 113 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.217 113 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.217 113 G C 1.516 176.266 174.900 -0.250 0.000 1.158 113 G CA 1.041 46.024 45.100 -0.194 0.000 0.771 113 G HN 0.357 nan 8.290 nan 0.000 0.545 114 V N 1.610 121.277 119.914 -0.412 0.000 2.261 114 V HA -0.130 3.988 4.120 -0.003 0.000 0.246 114 V C 3.346 179.364 176.094 -0.127 0.000 1.047 114 V CA 2.078 64.165 62.300 -0.354 0.000 1.015 114 V CB -1.000 30.474 31.823 -0.581 0.000 0.642 114 V HN 0.468 nan 8.190 nan 0.000 0.446 115 A N 0.894 123.650 122.820 -0.107 0.000 1.908 115 A HA -0.256 4.062 4.320 -0.003 0.000 0.218 115 A C 2.495 180.112 177.584 0.054 0.000 1.181 115 A CA 2.740 54.794 52.037 0.027 0.000 0.627 115 A CB -1.103 17.927 19.000 0.049 0.000 0.818 115 A HN 0.667 nan 8.150 nan 0.000 0.445 116 T N -2.989 111.539 114.554 -0.045 0.000 2.833 116 T HA -0.219 4.129 4.350 -0.003 0.000 0.269 116 T C 1.977 176.662 174.700 -0.024 0.000 1.054 116 T CA 1.466 63.520 62.100 -0.076 0.000 1.135 116 T CB -1.315 67.490 68.868 -0.104 0.000 0.869 116 T HN 0.543 nan 8.240 nan 0.000 0.466 117 c N 0.399 118.995 118.600 -0.007 0.000 2.466 117 c HA 0.115 4.683 4.570 -0.003 0.000 0.278 117 c C 2.321 176.455 174.090 0.074 0.000 1.288 117 c CA 0.358 56.693 56.329 0.009 0.000 1.722 117 c CB -1.911 40.591 42.510 -0.014 0.000 2.017 117 c HN 0.571 nan 8.230 nan 0.000 0.488 118 F N 2.201 122.140 119.950 -0.018 0.000 2.126 118 F HA -0.136 4.388 4.527 -0.005 0.000 0.299 118 F C 2.399 178.275 175.800 0.126 0.000 1.096 118 F CA 2.486 60.513 58.000 0.045 0.000 1.255 118 F CB -0.568 38.460 39.000 0.048 0.000 0.997 118 F HN 0.279 nan 8.300 nan 0.000 0.479 119 K N 0.397 120.883 120.400 0.143 0.000 2.026 119 K HA -0.146 4.172 4.320 -0.003 0.000 0.208 119 K C 2.239 178.928 176.600 0.147 0.000 1.048 119 K CA 1.319 57.669 56.287 0.104 0.000 0.929 119 K CB -0.526 31.865 32.500 -0.181 0.000 0.713 119 K HN 0.296 nan 8.250 nan 0.000 0.439 120 A N 1.522 124.396 122.820 0.089 0.000 1.902 120 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 120 A C 1.925 179.522 177.584 0.023 0.000 1.181 120 A CA 1.600 53.698 52.037 0.101 0.000 0.623 120 A CB -0.455 18.555 19.000 0.016 0.000 0.818 120 A HN 0.390 nan 8.150 nan 0.000 0.443 121 E N -0.100 120.055 120.200 -0.074 0.000 2.150 121 E HA -0.114 4.234 4.350 -0.003 0.000 0.193 121 E C 1.947 178.391 176.600 -0.260 0.000 0.985 121 E CA 0.701 57.005 56.400 -0.160 0.000 0.814 121 E CB -0.286 29.309 29.700 -0.175 0.000 0.752 121 E HN 0.573 nan 8.360 nan 0.000 0.466 122 I N 0.754 121.140 120.570 -0.307 0.000 2.353 122 I HA -0.194 3.974 4.170 -0.003 0.000 0.248 122 I C 2.212 178.169 176.117 -0.267 0.000 1.119 122 I CA 1.011 62.095 61.300 -0.360 0.000 1.417 122 I CB -1.042 36.729 38.000 -0.381 0.000 1.078 122 I HN 0.175 nan 8.210 nan 0.000 0.421 123 H N 1.613 120.652 119.070 -0.052 0.000 2.321 123 H HA -0.113 4.440 4.556 -0.005 0.000 0.300 123 H C 2.102 177.371 175.328 -0.097 0.000 1.087 123 H CA 1.270 57.298 56.048 -0.032 0.000 1.319 123 H CB 0.012 29.786 29.762 0.020 0.000 1.379 123 H HN 0.328 nan 8.280 nan 0.000 0.501 124 K N 0.511 120.901 120.400 -0.017 0.000 2.211 124 K HA -0.076 4.242 4.320 -0.003 0.000 0.204 124 K C 2.090 178.575 176.600 -0.190 0.000 1.047 124 K CA 0.619 56.851 56.287 -0.092 0.000 0.935 124 K CB 0.005 32.443 32.500 -0.103 0.000 0.728 124 K HN 0.207 nan 8.250 nan 0.000 0.452 125 L N 0.573 121.585 121.223 -0.353 0.000 2.552 125 L HA -0.016 4.322 4.340 -0.003 0.000 0.227 125 L C 0.558 177.210 176.870 -0.363 0.000 1.146 125 L CA 0.151 54.650 54.840 -0.568 0.000 0.858 125 L CB -0.593 40.718 42.059 -1.247 0.000 0.969 125 L HN 0.433 nan 8.230 nan 0.000 0.451 126 N N -1.127 117.480 118.700 -0.154 0.000 2.754 126 N HA -0.223 4.515 4.740 -0.003 0.000 0.248 126 N C 0.149 175.751 175.510 0.153 0.000 1.093 126 N CA 0.034 53.089 53.050 0.008 0.000 0.699 126 N CB -0.490 38.017 38.487 0.033 0.000 1.016 126 N HN 0.357 nan 8.380 nan 0.000 0.552 127 W N 0.238 121.418 121.300 -0.199 0.000 3.127 127 W HA 0.504 5.161 4.660 -0.005 0.000 0.344 127 W C 0.982 177.227 176.519 -0.457 0.000 1.151 127 W CA 0.204 57.385 57.345 -0.274 0.000 1.765 127 W CB -0.436 28.860 29.460 -0.275 0.000 1.085 127 W HN 0.288 nan 8.180 nan 0.000 0.596 128 A N 3.938 126.581 122.820 -0.295 0.000 2.454 128 A HA 0.365 4.683 4.320 -0.003 0.000 0.260 128 A C -1.870 175.484 177.584 -0.383 0.000 1.106 128 A CA -0.763 50.895 52.037 -0.631 0.000 0.780 128 A CB -0.241 18.464 19.000 -0.490 0.000 1.044 128 A HN -0.142 nan 8.150 nan 0.000 0.498 129 P HA 0.217 nan 4.420 nan 0.000 0.278 129 P C -0.407 176.855 177.300 -0.063 0.000 1.258 129 P CA -0.371 62.585 63.100 -0.241 0.000 0.811 129 P CB 1.112 32.654 31.700 -0.265 0.000 1.063 130 S N 1.943 117.630 115.700 -0.021 0.000 2.399 130 S HA 0.414 4.882 4.470 -0.003 0.000 0.301 130 S C 0.535 175.150 174.600 0.025 0.000 1.093 130 S CA -0.767 57.447 58.200 0.023 0.000 1.077 130 S CB -0.313 62.894 63.200 0.012 0.000 0.980 130 S HN 0.249 nan 8.310 nan 0.000 0.494 131 M N 3.010 122.640 119.600 0.050 0.000 2.233 131 M HA 0.247 4.725 4.480 -0.003 0.000 0.355 131 M C 1.127 177.434 176.300 0.012 0.000 1.191 131 M CA -0.344 54.983 55.300 0.044 0.000 1.101 131 M CB 1.082 33.735 32.600 0.089 0.000 1.592 131 M HN 0.799 nan 8.290 nan 0.000 0.461 132 D N 1.893 122.303 120.400 0.017 0.000 2.323 132 D HA 0.048 4.686 4.640 -0.003 0.000 0.209 132 D C -0.562 175.756 176.300 0.031 0.000 0.973 132 D CA 0.711 54.722 54.000 0.019 0.000 0.874 132 D CB 0.777 41.589 40.800 0.020 0.000 0.930 132 D HN 0.332 nan 8.370 nan 0.000 0.521 133 V N 0.791 120.726 119.914 0.035 0.000 2.888 133 V HA 0.562 4.680 4.120 -0.003 0.000 0.309 133 V C 0.011 176.142 176.094 0.062 0.000 1.114 133 V CA -1.095 61.240 62.300 0.057 0.000 0.940 133 V CB 1.602 33.455 31.823 0.051 0.000 1.021 133 V HN 0.161 nan 8.190 nan 0.000 0.426 134 A N 2.958 125.837 122.820 0.097 0.000 2.286 134 A HA 0.739 5.057 4.320 -0.003 0.000 0.286 134 A C -0.054 177.605 177.584 0.125 0.000 1.097 134 A CA -0.442 51.658 52.037 0.106 0.000 0.821 134 A CB 0.783 19.924 19.000 0.235 0.000 1.076 134 A HN 0.832 nan 8.150 nan 0.000 0.490 135 V N 1.353 121.366 119.914 0.165 0.000 2.540 135 V HA 0.409 4.527 4.120 -0.003 0.000 0.297 135 V C 1.548 177.677 176.094 0.058 0.000 1.024 135 V CA 1.826 64.219 62.300 0.154 0.000 1.105 135 V CB -0.039 31.923 31.823 0.232 0.000 0.938 135 V HN 1.888 nan 8.190 nan 0.000 0.482 136 G N 3.746 112.519 108.800 -0.045 0.000 2.232 136 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.226 136 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.226 136 G C 0.187 175.033 174.900 -0.091 0.000 0.996 136 G CA 0.244 45.236 45.100 -0.180 0.000 0.626 136 G HN 0.701 nan 8.290 nan 0.000 0.509 137 E N 0.000 120.192 120.200 -0.014 0.000 2.725 137 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 137 E CA 0.000 56.407 56.400 0.011 0.000 0.976 137 E CB 0.000 29.737 29.700 0.062 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440