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 1elk_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDFLLGNPFS SPVGQRIEKA TDGSLQSEDW ALNMEICDII NETEEGPKDA DATA SEQUENCE LRAVKKRIVG NKNFHEVMLA LTVLETCVKN CGHRFHVLVA SQDFVESVLV DATA SEQUENCE RTILPKNNPP TIVHDKVLNL IQSWADAFRS SPDLTGVVTI YEDLRRKGLE DATA SEQUENCE FPM 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 0.000 174.652 174.600 0.086 0.000 1.055 1 S CA 0.000 58.240 58.200 0.067 0.000 1.107 1 S CB 0.000 63.249 63.200 0.082 0.000 0.593 2 D N 0.226 120.685 120.400 0.099 0.000 2.328 2 D HA 0.222 4.860 4.640 -0.003 0.000 0.226 2 D C -0.202 176.164 176.300 0.110 0.000 1.066 2 D CA 0.224 54.274 54.000 0.083 0.000 0.861 2 D CB -0.242 40.596 40.800 0.062 0.000 0.912 2 D HN 0.452 nan 8.370 nan 0.000 0.521 3 F N 1.935 121.884 119.950 -0.001 0.000 2.652 3 F HA 0.217 4.741 4.527 -0.004 0.000 0.352 3 F C -0.154 175.644 175.800 -0.004 0.000 1.259 3 F CA -0.381 57.617 58.000 -0.003 0.000 1.249 3 F CB -0.259 38.739 39.000 -0.003 0.000 1.628 3 F HN -0.255 nan 8.300 nan 0.000 0.654 4 L N 5.353 126.538 121.223 -0.064 0.000 2.307 4 L HA 0.299 4.638 4.340 -0.003 0.000 0.282 4 L C 0.604 177.381 176.870 -0.155 0.000 1.051 4 L CA -0.506 54.301 54.840 -0.054 0.000 0.804 4 L CB 1.859 43.896 42.059 -0.038 0.000 1.197 4 L HN 0.537 nan 8.230 nan 0.000 0.431 5 L N 1.883 123.055 121.223 -0.084 0.000 2.701 5 L HA 0.268 4.606 4.340 -0.003 0.000 0.238 5 L C 1.167 177.999 176.870 -0.062 0.000 1.106 5 L CA -0.099 54.682 54.840 -0.098 0.000 0.898 5 L CB 0.410 42.443 42.059 -0.043 0.000 1.188 5 L HN 0.699 nan 8.230 nan 0.000 0.508 6 G N 0.736 109.511 108.800 -0.041 0.000 2.378 6 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.255 6 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.255 6 G C -0.124 174.747 174.900 -0.049 0.000 1.270 6 G CA -0.206 44.876 45.100 -0.029 0.000 0.876 6 G HN 0.037 nan 8.290 nan 0.000 0.521 7 N N 2.793 121.468 118.700 -0.042 0.000 2.440 7 N HA 0.071 4.809 4.740 -0.003 0.000 0.265 7 N C -1.226 174.239 175.510 -0.074 0.000 1.239 7 N CA -1.651 51.359 53.050 -0.067 0.000 0.909 7 N CB 1.537 40.012 38.487 -0.021 0.000 1.066 7 N HN 0.065 nan 8.380 nan 0.000 0.474 8 P HA -0.096 nan 4.420 nan 0.000 0.218 8 P C 0.589 177.873 177.300 -0.027 0.000 1.146 8 P CA 1.322 64.326 63.100 -0.161 0.000 0.813 8 P CB 0.007 31.517 31.700 -0.317 0.000 0.778 9 F N -1.821 118.131 119.950 0.003 0.000 2.797 9 F HA 0.053 4.577 4.527 -0.004 0.000 0.302 9 F C 1.774 177.574 175.800 -0.001 0.000 1.130 9 F CA -0.045 57.956 58.000 0.001 0.000 1.387 9 F CB -0.013 38.984 39.000 -0.004 0.000 1.107 9 F HN -0.110 nan 8.300 nan 0.000 0.577 10 S N -0.740 115.053 115.700 0.155 0.000 2.503 10 S HA -0.024 4.444 4.470 -0.003 0.000 0.217 10 S C 1.107 175.745 174.600 0.064 0.000 0.999 10 S CA 0.009 58.264 58.200 0.091 0.000 0.914 10 S CB -0.110 63.125 63.200 0.058 0.000 0.782 10 S HN 0.298 nan 8.310 nan 0.000 0.520 11 S N 2.274 118.013 115.700 0.064 0.000 2.596 11 S HA 0.209 4.677 4.470 -0.003 0.000 0.260 11 S C -2.010 172.616 174.600 0.044 0.000 1.336 11 S CA -0.901 57.326 58.200 0.046 0.000 0.993 11 S CB 0.037 63.263 63.200 0.043 0.000 0.923 11 S HN -0.083 nan 8.310 nan 0.000 0.567 12 P HA -0.081 nan 4.420 nan 0.000 0.214 12 P C 1.680 178.993 177.300 0.023 0.000 1.163 12 P CA 0.641 63.754 63.100 0.021 0.000 0.883 12 P CB -0.109 31.598 31.700 0.012 0.000 0.788 13 V N -0.315 119.614 119.914 0.026 0.000 2.667 13 V HA -0.067 4.052 4.120 -0.003 0.000 0.252 13 V C 2.195 178.321 176.094 0.052 0.000 1.065 13 V CA 2.366 64.681 62.300 0.025 0.000 1.083 13 V CB -1.475 30.358 31.823 0.016 0.000 0.692 13 V HN 0.143 nan 8.190 nan 0.000 0.468 14 G N -1.240 107.611 108.800 0.085 0.000 2.432 14 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.219 14 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.219 14 G C 1.413 176.396 174.900 0.139 0.000 1.135 14 G CA 0.903 46.101 45.100 0.163 0.000 0.767 14 G HN 0.569 nan 8.290 nan 0.000 0.550 15 Q N -0.383 119.459 119.800 0.071 0.000 2.079 15 Q HA -0.053 4.286 4.340 -0.003 0.000 0.200 15 Q C 2.868 178.847 176.000 -0.034 0.000 0.974 15 Q CA 1.066 56.878 55.803 0.015 0.000 0.840 15 Q CB -0.038 28.707 28.738 0.012 0.000 0.898 15 Q HN 0.248 nan 8.270 nan 0.000 0.430 16 R N 0.249 120.739 120.500 -0.017 0.000 2.090 16 R HA -0.004 4.334 4.340 -0.003 0.000 0.228 16 R C 1.985 178.252 176.300 -0.055 0.000 1.110 16 R CA 0.948 57.026 56.100 -0.038 0.000 0.973 16 R CB -0.276 30.010 30.300 -0.025 0.000 0.869 16 R HN 0.240 nan 8.270 nan 0.000 0.440 17 I N 0.450 121.007 120.570 -0.021 0.000 2.315 17 I HA -0.249 3.919 4.170 -0.003 0.000 0.248 17 I C 2.381 178.425 176.117 -0.122 0.000 1.117 17 I CA 1.273 62.563 61.300 -0.016 0.000 1.404 17 I CB -0.229 37.824 38.000 0.088 0.000 1.071 17 I HN 0.304 nan 8.210 nan 0.000 0.419 18 E N 1.464 121.511 120.200 -0.255 0.000 2.058 18 E HA -0.280 4.069 4.350 -0.003 0.000 0.194 18 E C 2.123 178.504 176.600 -0.365 0.000 0.997 18 E CA 1.537 57.561 56.400 -0.627 0.000 0.801 18 E CB 0.093 29.306 29.700 -0.812 0.000 0.746 18 E HN 0.405 nan 8.360 nan 0.000 0.450 19 K N -0.179 120.083 120.400 -0.229 0.000 2.097 19 K HA -0.057 4.261 4.320 -0.003 0.000 0.205 19 K C 1.998 178.510 176.600 -0.148 0.000 1.050 19 K CA 0.945 57.134 56.287 -0.164 0.000 0.938 19 K CB -0.039 32.393 32.500 -0.113 0.000 0.718 19 K HN 0.113 nan 8.250 nan 0.000 0.442 20 A N 1.089 123.824 122.820 -0.142 0.000 2.209 20 A HA -0.068 4.250 4.320 -0.003 0.000 0.212 20 A C 1.655 179.141 177.584 -0.164 0.000 1.158 20 A CA 1.502 53.451 52.037 -0.147 0.000 0.742 20 A CB -0.374 18.548 19.000 -0.130 0.000 0.790 20 A HN 0.407 nan 8.150 nan 0.000 0.472 21 T N -3.498 110.957 114.554 -0.164 0.000 3.231 21 T HA 0.255 4.604 4.350 -0.003 0.000 0.292 21 T C -0.215 174.385 174.700 -0.167 0.000 1.001 21 T CA 0.087 62.090 62.100 -0.161 0.000 0.920 21 T CB -0.422 68.387 68.868 -0.099 0.000 1.140 21 T HN 0.260 nan 8.240 nan 0.000 0.525 22 D N 0.862 121.164 120.400 -0.164 0.000 2.389 22 D HA 0.456 5.094 4.640 -0.003 0.000 0.247 22 D C 1.684 177.934 176.300 -0.084 0.000 1.128 22 D CA 0.306 54.228 54.000 -0.130 0.000 0.884 22 D CB 0.837 41.564 40.800 -0.122 0.000 1.194 22 D HN 0.160 nan 8.370 nan 0.000 0.441 23 G N 1.768 110.545 108.800 -0.039 0.000 2.527 23 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.219 23 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.219 23 G C 1.405 176.376 174.900 0.118 0.000 1.117 23 G CA 0.899 46.038 45.100 0.065 0.000 0.759 23 G HN 0.543 nan 8.290 nan 0.000 0.556 24 S N -0.390 115.334 115.700 0.041 0.000 2.489 24 S HA 0.212 4.680 4.470 -0.003 0.000 0.228 24 S C 1.081 175.711 174.600 0.051 0.000 0.995 24 S CA -0.326 57.895 58.200 0.035 0.000 0.934 24 S CB -0.172 63.029 63.200 0.002 0.000 0.771 24 S HN 0.210 nan 8.310 nan 0.000 0.522 25 L N 1.756 123.016 121.223 0.061 0.000 2.456 25 L HA 0.156 4.495 4.340 -0.003 0.000 0.272 25 L C 1.856 178.827 176.870 0.170 0.000 1.189 25 L CA -0.220 54.658 54.840 0.064 0.000 0.846 25 L CB 0.637 42.694 42.059 -0.003 0.000 1.111 25 L HN 0.260 nan 8.230 nan 0.000 0.475 26 Q N 2.220 122.073 119.800 0.088 0.000 2.137 26 Q HA -0.021 4.317 4.340 -0.003 0.000 0.198 26 Q C 0.255 176.324 176.000 0.114 0.000 0.960 26 Q CA 1.107 56.950 55.803 0.066 0.000 0.847 26 Q CB 0.438 29.192 28.738 0.026 0.000 0.915 26 Q HN 0.795 nan 8.270 nan 0.000 0.448 27 S N -1.672 114.082 115.700 0.090 0.000 2.752 27 S HA 0.527 4.995 4.470 -0.003 0.000 0.284 27 S C -1.077 173.486 174.600 -0.063 0.000 1.189 27 S CA -1.151 57.090 58.200 0.067 0.000 0.835 27 S CB 0.728 63.969 63.200 0.069 0.000 1.192 27 S HN 0.121 nan 8.310 nan 0.000 0.506 28 E N 1.488 121.580 120.200 -0.180 0.000 2.442 28 E HA 0.227 4.575 4.350 -0.003 0.000 0.262 28 E C -0.802 175.487 176.600 -0.519 0.000 1.004 28 E CA 0.306 56.406 56.400 -0.500 0.000 0.928 28 E CB 0.258 29.367 29.700 -0.986 0.000 0.937 28 E HN 0.484 nan 8.360 nan 0.000 0.446 29 D N 2.842 122.961 120.400 -0.469 0.000 2.467 29 D HA 0.064 4.702 4.640 -0.003 0.000 0.220 29 D C -0.214 175.900 176.300 -0.309 0.000 1.103 29 D CA -0.392 53.447 54.000 -0.269 0.000 0.886 29 D CB 0.079 40.785 40.800 -0.157 0.000 1.025 29 D HN 0.538 nan 8.370 nan 0.000 0.514 30 W N 2.870 124.173 121.300 0.004 0.000 2.402 30 W HA -0.077 4.580 4.660 -0.004 0.000 0.286 30 W C 2.370 178.887 176.519 -0.003 0.000 1.221 30 W CA 0.630 57.977 57.345 0.003 0.000 1.257 30 W CB 0.048 29.512 29.460 0.007 0.000 1.120 30 W HN 0.557 nan 8.180 nan 0.000 0.551 31 A N 0.286 123.206 122.820 0.166 0.000 1.877 31 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 31 A C 1.935 179.550 177.584 0.052 0.000 1.186 31 A CA 1.451 53.547 52.037 0.098 0.000 0.620 31 A CB -0.974 18.062 19.000 0.060 0.000 0.822 31 A HN 0.289 nan 8.150 nan 0.000 0.443 32 L N -0.536 120.691 121.223 0.006 0.000 2.056 32 L HA -0.196 4.142 4.340 -0.003 0.000 0.207 32 L C 2.349 179.207 176.870 -0.021 0.000 1.078 32 L CA 1.521 56.347 54.840 -0.024 0.000 0.749 32 L CB -0.697 41.325 42.059 -0.062 0.000 0.901 32 L HN 0.515 nan 8.230 nan 0.000 0.433 33 N N -0.505 118.177 118.700 -0.031 0.000 2.149 33 N HA -0.190 4.549 4.740 -0.003 0.000 0.188 33 N C 1.780 177.331 175.510 0.069 0.000 1.019 33 N CA 1.067 54.115 53.050 -0.003 0.000 0.857 33 N CB -0.020 38.452 38.487 -0.024 0.000 0.997 33 N HN 0.252 nan 8.380 nan 0.000 0.426 34 M N 0.665 120.333 119.600 0.113 0.000 2.288 34 M HA -0.036 4.443 4.480 -0.003 0.000 0.266 34 M C 2.001 178.318 176.300 0.028 0.000 1.072 34 M CA 0.949 56.300 55.300 0.084 0.000 1.132 34 M CB -0.850 31.813 32.600 0.105 0.000 1.386 34 M HN 0.181 nan 8.290 nan 0.000 0.432 35 E N 0.857 121.069 120.200 0.020 0.000 2.110 35 E HA -0.170 4.178 4.350 -0.003 0.000 0.193 35 E C 1.991 178.580 176.600 -0.019 0.000 0.988 35 E CA 1.071 57.471 56.400 -0.000 0.000 0.804 35 E CB 0.004 29.703 29.700 -0.001 0.000 0.745 35 E HN 0.451 nan 8.360 nan 0.000 0.458 36 I N 0.519 121.075 120.570 -0.024 0.000 2.226 36 I HA -0.355 3.814 4.170 -0.003 0.000 0.245 36 I C 2.545 178.611 176.117 -0.086 0.000 1.100 36 I CA 0.813 62.085 61.300 -0.046 0.000 1.374 36 I CB -0.245 37.730 38.000 -0.042 0.000 1.057 36 I HN 0.340 nan 8.210 nan 0.000 0.413 37 C N 0.557 119.807 119.300 -0.083 0.000 2.429 37 C HA -0.170 4.288 4.460 -0.003 0.000 0.277 37 C C 2.444 177.373 174.990 -0.101 0.000 1.262 37 C CA 0.724 59.667 59.018 -0.125 0.000 1.733 37 C CB -1.055 26.638 27.740 -0.079 0.000 2.010 37 C HN 0.525 nan 8.230 nan 0.000 0.483 38 D N 0.974 121.339 120.400 -0.057 0.000 2.117 38 D HA -0.086 4.552 4.640 -0.003 0.000 0.197 38 D C 1.894 178.164 176.300 -0.049 0.000 0.987 38 D CA 1.196 55.169 54.000 -0.044 0.000 0.829 38 D CB -0.418 40.368 40.800 -0.024 0.000 0.961 38 D HN 0.470 nan 8.370 nan 0.000 0.460 39 I N 0.528 121.070 120.570 -0.048 0.000 2.315 39 I HA -0.204 3.964 4.170 -0.003 0.000 0.248 39 I C 2.358 178.444 176.117 -0.052 0.000 1.117 39 I CA 0.627 61.903 61.300 -0.040 0.000 1.404 39 I CB -0.121 37.862 38.000 -0.028 0.000 1.071 39 I HN -0.048 nan 8.210 nan 0.000 0.419 40 I N 0.889 121.405 120.570 -0.090 0.000 2.226 40 I HA -0.291 3.878 4.170 -0.003 0.000 0.245 40 I C 2.130 178.193 176.117 -0.089 0.000 1.100 40 I CA 1.318 62.551 61.300 -0.111 0.000 1.374 40 I CB -0.472 37.366 38.000 -0.270 0.000 1.057 40 I HN 0.299 nan 8.210 nan 0.000 0.413 41 N N 0.591 119.233 118.700 -0.097 0.000 2.270 41 N HA -0.138 4.601 4.740 -0.003 0.000 0.181 41 N C 1.497 176.980 175.510 -0.045 0.000 1.016 41 N CA 1.172 54.179 53.050 -0.072 0.000 0.870 41 N CB -0.079 38.366 38.487 -0.069 0.000 0.979 41 N HN 0.492 nan 8.380 nan 0.000 0.431 42 E N -0.579 119.598 120.200 -0.039 0.000 2.460 42 E HA 0.043 4.392 4.350 -0.003 0.000 0.200 42 E C 0.109 176.697 176.600 -0.020 0.000 1.011 42 E CA 0.167 56.552 56.400 -0.026 0.000 0.912 42 E CB 0.617 30.304 29.700 -0.023 0.000 0.953 42 E HN 0.270 nan 8.360 nan 0.000 0.494 43 T N -1.981 112.561 114.554 -0.020 0.000 2.887 43 T HA 0.270 4.619 4.350 -0.003 0.000 0.288 43 T C 0.693 175.387 174.700 -0.010 0.000 1.021 43 T CA -0.797 61.295 62.100 -0.012 0.000 1.000 43 T CB 2.430 71.293 68.868 -0.009 0.000 1.034 43 T HN -0.209 nan 8.240 nan 0.000 0.467 44 E N 1.262 121.459 120.200 -0.006 0.000 2.051 44 E HA -0.152 4.197 4.350 -0.003 0.000 0.192 44 E C 1.525 178.124 176.600 -0.001 0.000 0.991 44 E CA 1.844 58.241 56.400 -0.005 0.000 0.799 44 E CB -0.211 29.487 29.700 -0.004 0.000 0.748 44 E HN 0.852 nan 8.360 nan 0.000 0.449 45 E N -0.836 119.365 120.200 0.002 0.000 2.435 45 E HA 0.138 4.487 4.350 -0.003 0.000 0.195 45 E C 1.810 178.418 176.600 0.013 0.000 1.029 45 E CA 0.579 56.983 56.400 0.007 0.000 0.865 45 E CB -0.151 29.554 29.700 0.008 0.000 0.833 45 E HN 0.376 nan 8.360 nan 0.000 0.510 46 G N 2.445 111.250 108.800 0.008 0.000 2.476 46 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.218 46 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.218 46 G C -0.800 174.121 174.900 0.035 0.000 1.164 46 G CA 0.632 45.738 45.100 0.009 0.000 0.768 46 G HN 0.280 nan 8.290 nan 0.000 0.560 47 P HA -0.111 nan 4.420 nan 0.000 0.214 47 P C 1.829 179.192 177.300 0.105 0.000 1.163 47 P CA 2.132 65.332 63.100 0.167 0.000 0.889 47 P CB -0.137 31.647 31.700 0.140 0.000 0.790 48 K N -0.951 119.468 120.400 0.032 0.000 2.097 48 K HA -0.125 4.193 4.320 -0.003 0.000 0.205 48 K C 1.438 178.057 176.600 0.031 0.000 1.050 48 K CA 1.687 57.978 56.287 0.006 0.000 0.938 48 K CB -0.880 31.617 32.500 -0.004 0.000 0.718 48 K HN -0.027 nan 8.250 nan 0.000 0.442 49 D N 1.584 122.007 120.400 0.039 0.000 2.144 49 D HA -0.079 4.559 4.640 -0.003 0.000 0.200 49 D C 2.046 178.389 176.300 0.071 0.000 0.978 49 D CA 1.584 55.611 54.000 0.045 0.000 0.833 49 D CB -0.227 40.596 40.800 0.039 0.000 0.961 49 D HN 0.410 nan 8.370 nan 0.000 0.470 50 A N 0.607 123.479 122.820 0.086 0.000 1.902 50 A HA -0.105 4.213 4.320 -0.003 0.000 0.217 50 A C 2.350 180.025 177.584 0.152 0.000 1.181 50 A CA 0.845 52.951 52.037 0.115 0.000 0.623 50 A CB -0.720 18.344 19.000 0.108 0.000 0.818 50 A HN 0.209 nan 8.150 nan 0.000 0.443 51 L N -1.079 120.215 121.223 0.118 0.000 2.093 51 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 51 L C 2.837 179.835 176.870 0.214 0.000 1.085 51 L CA 1.236 56.133 54.840 0.094 0.000 0.755 51 L CB -0.511 41.421 42.059 -0.211 0.000 0.904 51 L HN 0.391 nan 8.230 nan 0.000 0.435 52 R N 0.028 120.602 120.500 0.124 0.000 2.092 52 R HA -0.104 4.235 4.340 -0.003 0.000 0.231 52 R C 2.422 178.751 176.300 0.049 0.000 1.119 52 R CA 1.281 57.430 56.100 0.082 0.000 0.970 52 R CB -0.412 29.901 30.300 0.023 0.000 0.864 52 R HN 0.326 nan 8.270 nan 0.000 0.440 53 A N 0.743 123.616 122.820 0.088 0.000 1.898 53 A HA -0.070 4.248 4.320 -0.003 0.000 0.216 53 A C 2.358 180.073 177.584 0.219 0.000 1.181 53 A CA 1.056 53.171 52.037 0.130 0.000 0.620 53 A CB -0.397 18.764 19.000 0.269 0.000 0.819 53 A HN 0.091 nan 8.150 nan 0.000 0.442 54 V N 0.454 120.510 119.914 0.236 0.000 2.295 54 V HA -0.265 3.853 4.120 -0.003 0.000 0.246 54 V C 2.562 178.788 176.094 0.220 0.000 1.049 54 V CA 2.369 64.826 62.300 0.262 0.000 1.024 54 V CB -0.617 31.407 31.823 0.334 0.000 0.648 54 V HN 0.715 nan 8.190 nan 0.000 0.447 55 K N 0.516 121.050 120.400 0.223 0.000 2.063 55 K HA -0.276 4.042 4.320 -0.003 0.000 0.208 55 K C 2.287 178.897 176.600 0.017 0.000 1.048 55 K CA 2.082 58.428 56.287 0.098 0.000 0.928 55 K CB -0.212 32.355 32.500 0.110 0.000 0.713 55 K HN 0.394 nan 8.250 nan 0.000 0.442 56 K N 0.493 120.868 120.400 -0.041 0.000 2.032 56 K HA -0.236 4.083 4.320 -0.003 0.000 0.209 56 K C 2.315 178.903 176.600 -0.021 0.000 1.048 56 K CA 1.693 57.884 56.287 -0.160 0.000 0.927 56 K CB -0.135 32.049 32.500 -0.528 0.000 0.712 56 K HN -0.024 nan 8.250 nan 0.000 0.441 57 R N 0.939 121.530 120.500 0.152 0.000 2.096 57 R HA 0.005 4.344 4.340 -0.003 0.000 0.235 57 R C 1.976 178.332 176.300 0.093 0.000 1.127 57 R CA 1.461 57.697 56.100 0.227 0.000 0.968 57 R CB -0.292 30.174 30.300 0.276 0.000 0.861 57 R HN 0.345 nan 8.270 nan 0.000 0.440 58 I N -0.439 120.172 120.570 0.069 0.000 2.339 58 I HA -0.053 4.116 4.170 -0.003 0.000 0.245 58 I C 0.214 176.333 176.117 0.003 0.000 1.096 58 I CA 0.194 61.516 61.300 0.037 0.000 1.408 58 I CB 0.062 38.090 38.000 0.046 0.000 1.092 58 I HN -0.161 nan 8.210 nan 0.000 0.423 59 V N 2.411 122.317 119.914 -0.013 0.000 2.485 59 V HA 0.141 4.259 4.120 -0.003 0.000 0.287 59 V C 1.219 177.294 176.094 -0.032 0.000 1.022 59 V CA 1.065 63.348 62.300 -0.029 0.000 1.067 59 V CB -0.063 31.733 31.823 -0.045 0.000 0.967 59 V HN 0.742 nan 8.190 nan 0.000 0.479 60 G N 4.240 113.023 108.800 -0.028 0.000 2.162 60 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.260 60 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.260 60 G C 0.294 175.148 174.900 -0.077 0.000 0.976 60 G CA 0.272 45.348 45.100 -0.039 0.000 0.655 60 G HN 0.708 nan 8.290 nan 0.000 0.533 61 N N 0.290 118.927 118.700 -0.105 0.000 2.422 61 N HA 0.412 5.151 4.740 -0.003 0.000 0.264 61 N C 1.112 176.364 175.510 -0.430 0.000 1.063 61 N CA -0.461 52.477 53.050 -0.187 0.000 0.959 61 N CB 0.817 39.225 38.487 -0.131 0.000 1.087 61 N HN -0.000 nan 8.380 nan 0.000 0.483 62 K N 1.391 121.521 120.400 -0.451 0.000 2.374 62 K HA 0.073 4.391 4.320 -0.003 0.000 0.196 62 K C 0.066 176.214 176.600 -0.753 0.000 1.023 62 K CA 0.004 55.849 56.287 -0.737 0.000 1.103 62 K CB -0.223 32.101 32.500 -0.293 0.000 0.848 62 K HN 0.453 nan 8.250 nan 0.000 0.528 63 N N 1.069 119.494 118.700 -0.458 0.000 2.482 63 N HA 0.054 4.793 4.740 -0.003 0.000 0.242 63 N C 0.155 175.527 175.510 -0.229 0.000 1.100 63 N CA -0.051 52.861 53.050 -0.229 0.000 0.946 63 N CB -0.083 38.349 38.487 -0.091 0.000 1.227 63 N HN -0.059 nan 8.380 nan 0.000 0.508 64 F N 1.073 121.058 119.950 0.058 0.000 2.661 64 F HA -0.035 4.490 4.527 -0.003 0.000 0.298 64 F C 2.095 177.945 175.800 0.083 0.000 1.137 64 F CA 0.242 58.275 58.000 0.055 0.000 1.454 64 F CB -0.002 39.025 39.000 0.045 0.000 1.103 64 F HN 0.595 nan 8.300 nan 0.000 0.577 65 H N 0.602 119.749 119.070 0.129 0.000 2.357 65 H HA -0.087 4.468 4.556 -0.002 0.000 0.301 65 H C 1.927 177.279 175.328 0.041 0.000 1.082 65 H CA 1.960 58.051 56.048 0.073 0.000 1.342 65 H CB -0.084 29.702 29.762 0.041 0.000 1.389 65 H HN 0.253 nan 8.280 nan 0.000 0.511 66 E N -0.377 119.772 120.200 -0.085 0.000 2.077 66 E HA -0.133 4.216 4.350 -0.003 0.000 0.193 66 E C 2.398 178.957 176.600 -0.069 0.000 0.989 66 E CA 1.302 57.620 56.400 -0.137 0.000 0.800 66 E CB 0.026 29.682 29.700 -0.073 0.000 0.746 66 E HN 0.282 nan 8.360 nan 0.000 0.452 67 V N 1.341 121.259 119.914 0.006 0.000 2.287 67 V HA -0.302 3.817 4.120 -0.003 0.000 0.248 67 V C 2.345 178.477 176.094 0.063 0.000 1.053 67 V CA 1.462 63.803 62.300 0.069 0.000 1.027 67 V CB -0.371 31.564 31.823 0.187 0.000 0.646 67 V HN 0.341 nan 8.190 nan 0.000 0.447 68 M N -0.776 118.861 119.600 0.062 0.000 2.086 68 M HA -0.142 4.336 4.480 -0.003 0.000 0.261 68 M C 2.248 178.534 176.300 -0.023 0.000 1.067 68 M CA 1.878 57.202 55.300 0.040 0.000 1.116 68 M CB -1.173 31.471 32.600 0.073 0.000 1.348 68 M HN 0.287 nan 8.290 nan 0.000 0.407 69 L N -0.334 120.812 121.223 -0.128 0.000 2.042 69 L HA -0.196 4.142 4.340 -0.003 0.000 0.210 69 L C 2.695 179.517 176.870 -0.080 0.000 1.076 69 L CA 1.298 56.038 54.840 -0.166 0.000 0.749 69 L CB -0.924 40.968 42.059 -0.277 0.000 0.893 69 L HN 0.280 nan 8.230 nan 0.000 0.432 70 A N -0.098 122.706 122.820 -0.027 0.000 1.930 70 A HA -0.107 4.211 4.320 -0.003 0.000 0.217 70 A C 2.236 179.879 177.584 0.100 0.000 1.175 70 A CA 1.170 53.234 52.037 0.046 0.000 0.627 70 A CB -0.591 18.456 19.000 0.077 0.000 0.815 70 A HN 0.353 nan 8.150 nan 0.000 0.443 71 L N -0.715 120.563 121.223 0.092 0.000 2.141 71 L HA -0.140 4.198 4.340 -0.003 0.000 0.209 71 L C 2.687 179.639 176.870 0.136 0.000 1.094 71 L CA 1.605 56.520 54.840 0.125 0.000 0.763 71 L CB -0.733 41.374 42.059 0.081 0.000 0.908 71 L HN 0.320 nan 8.230 nan 0.000 0.437 72 T N -0.713 113.891 114.554 0.082 0.000 2.777 72 T HA -0.131 4.218 4.350 -0.003 0.000 0.266 72 T C 2.042 176.804 174.700 0.104 0.000 1.040 72 T CA 1.108 63.263 62.100 0.092 0.000 1.141 72 T CB -0.113 68.767 68.868 0.020 0.000 0.868 72 T HN 0.039 nan 8.240 nan 0.000 0.444 73 V N 1.470 121.415 119.914 0.052 0.000 2.287 73 V HA -0.143 3.975 4.120 -0.003 0.000 0.248 73 V C 2.434 178.623 176.094 0.158 0.000 1.053 73 V CA 1.369 63.706 62.300 0.063 0.000 1.027 73 V CB -0.634 31.212 31.823 0.038 0.000 0.646 73 V HN 0.309 nan 8.190 nan 0.000 0.447 74 L N 0.121 121.490 121.223 0.244 0.000 2.012 74 L HA -0.200 4.138 4.340 -0.003 0.000 0.210 74 L C 2.514 179.656 176.870 0.454 0.000 1.073 74 L CA 2.327 57.405 54.840 0.397 0.000 0.748 74 L CB -0.825 41.541 42.059 0.512 0.000 0.891 74 L HN 0.479 nan 8.230 nan 0.000 0.431 75 E N -1.495 118.949 120.200 0.407 0.000 2.058 75 E HA -0.242 4.107 4.350 -0.003 0.000 0.194 75 E C 1.862 178.652 176.600 0.317 0.000 0.997 75 E CA 1.955 58.602 56.400 0.412 0.000 0.801 75 E CB -0.037 29.836 29.700 0.288 0.000 0.746 75 E HN 0.532 nan 8.360 nan 0.000 0.450 76 T N 0.208 114.920 114.554 0.263 0.000 2.708 76 T HA -0.176 4.172 4.350 -0.003 0.000 0.266 76 T C 2.047 176.825 174.700 0.130 0.000 1.037 76 T CA 1.342 63.578 62.100 0.226 0.000 1.146 76 T CB -0.487 68.552 68.868 0.284 0.000 0.865 76 T HN 0.338 nan 8.240 nan 0.000 0.435 77 C N 1.012 120.352 119.300 0.067 0.000 2.425 77 C HA 0.015 4.473 4.460 -0.003 0.000 0.277 77 C C 2.878 177.855 174.990 -0.022 0.000 1.280 77 C CA 0.043 58.967 59.018 -0.157 0.000 1.744 77 C CB -1.185 26.274 27.740 -0.468 0.000 1.989 77 C HN 0.353 nan 8.230 nan 0.000 0.491 78 V N 0.972 121.024 119.914 0.230 0.000 2.427 78 V HA -0.210 3.908 4.120 -0.003 0.000 0.248 78 V C 2.400 178.659 176.094 0.275 0.000 1.051 78 V CA 1.812 64.288 62.300 0.293 0.000 1.048 78 V CB -0.520 31.251 31.823 -0.087 0.000 0.666 78 V HN 0.585 nan 8.190 nan 0.000 0.456 79 K N 0.119 120.629 120.400 0.184 0.000 2.217 79 K HA -0.020 4.298 4.320 -0.003 0.000 0.202 79 K C 1.310 177.981 176.600 0.120 0.000 1.051 79 K CA 1.066 57.441 56.287 0.146 0.000 0.952 79 K CB -0.066 32.508 32.500 0.123 0.000 0.736 79 K HN 0.476 nan 8.250 nan 0.000 0.453 80 N N -0.500 118.251 118.700 0.084 0.000 2.187 80 N HA 0.086 4.824 4.740 -0.003 0.000 0.212 80 N C -0.304 175.194 175.510 -0.020 0.000 1.152 80 N CA 0.027 53.096 53.050 0.032 0.000 0.872 80 N CB 0.751 39.252 38.487 0.023 0.000 1.025 80 N HN 0.045 nan 8.380 nan 0.000 0.514 81 C N -0.702 118.579 119.300 -0.032 0.000 2.967 81 C HA 0.827 5.286 4.460 -0.003 0.000 0.372 81 C C 1.241 176.128 174.990 -0.170 0.000 1.455 81 C CA -0.701 58.237 59.018 -0.132 0.000 1.638 81 C CB 1.181 28.727 27.740 -0.323 0.000 2.096 81 C HN 0.272 nan 8.230 nan 0.000 0.466 82 G N -1.481 107.161 108.800 -0.262 0.000 2.795 82 G HA2 0.309 4.268 3.960 -0.003 0.000 0.267 82 G HA3 0.309 4.268 3.960 -0.003 0.000 0.267 82 G C 0.638 175.166 174.900 -0.619 0.000 1.362 82 G CA 0.008 44.913 45.100 -0.326 0.000 1.048 82 G HN 0.897 nan 8.290 nan 0.000 0.547 83 H N -0.181 118.671 119.070 -0.363 0.000 2.387 83 H HA -0.093 4.460 4.556 -0.004 0.000 0.299 83 H C 2.684 177.884 175.328 -0.213 0.000 1.099 83 H CA 1.688 57.593 56.048 -0.239 0.000 1.315 83 H CB 0.307 30.014 29.762 -0.090 0.000 1.380 83 H HN 0.441 nan 8.280 nan 0.000 0.513 84 R N -0.708 119.715 120.500 -0.127 0.000 2.117 84 R HA -0.180 4.159 4.340 -0.003 0.000 0.243 84 R C 2.249 178.454 176.300 -0.157 0.000 1.143 84 R CA 1.783 57.812 56.100 -0.118 0.000 0.968 84 R CB -0.429 29.843 30.300 -0.046 0.000 0.863 84 R HN 0.260 nan 8.270 nan 0.000 0.444 85 F N 0.801 120.554 119.950 -0.328 0.000 2.187 85 F HA -0.066 4.458 4.527 -0.005 0.000 0.295 85 F C 2.177 177.792 175.800 -0.310 0.000 1.091 85 F CA 1.256 59.076 58.000 -0.300 0.000 1.308 85 F CB -0.110 38.724 39.000 -0.277 0.000 1.030 85 F HN -0.020 nan 8.300 nan 0.000 0.487 86 H N 0.302 119.131 119.070 -0.402 0.000 2.353 86 H HA -0.149 4.407 4.556 -0.000 0.000 0.298 86 H C 2.660 177.520 175.328 -0.780 0.000 1.103 86 H CA 2.053 57.687 56.048 -0.690 0.000 1.293 86 H CB -1.436 27.846 29.762 -0.801 0.000 1.372 86 H HN 0.348 nan 8.280 nan 0.000 0.501 87 V N -0.680 118.876 119.914 -0.596 0.000 2.490 87 V HA -0.181 3.938 4.120 -0.003 0.000 0.250 87 V C 2.411 178.288 176.094 -0.362 0.000 1.061 87 V CA 1.518 63.533 62.300 -0.475 0.000 1.064 87 V CB -0.974 30.609 31.823 -0.400 0.000 0.670 87 V HN 0.227 nan 8.190 nan 0.000 0.461 88 L N -0.457 120.511 121.223 -0.424 0.000 2.127 88 L HA 0.053 4.391 4.340 -0.003 0.000 0.203 88 L C 2.714 179.281 176.870 -0.506 0.000 1.080 88 L CA 1.199 55.799 54.840 -0.399 0.000 0.768 88 L CB -0.444 41.367 42.059 -0.414 0.000 0.924 88 L HN 0.285 nan 8.230 nan 0.000 0.444 89 V N 0.135 119.589 119.914 -0.767 0.000 2.809 89 V HA -0.063 4.055 4.120 -0.003 0.000 0.256 89 V C 2.291 178.286 176.094 -0.164 0.000 1.080 89 V CA 1.447 63.306 62.300 -0.736 0.000 1.102 89 V CB 0.162 31.352 31.823 -1.055 0.000 0.705 89 V HN 0.402 nan 8.190 nan 0.000 0.475 90 A N -0.049 122.673 122.820 -0.164 0.000 2.251 90 A HA 0.186 4.504 4.320 -0.003 0.000 0.209 90 A C 1.372 179.021 177.584 0.108 0.000 1.187 90 A CA 0.651 52.734 52.037 0.076 0.000 0.823 90 A CB -0.431 18.529 19.000 -0.066 0.000 0.846 90 A HN 0.693 nan 8.150 nan 0.000 0.486 91 S N -0.595 115.140 115.700 0.059 0.000 2.573 91 S HA 0.043 4.512 4.470 -0.003 0.000 0.277 91 S C 1.093 175.782 174.600 0.147 0.000 1.346 91 S CA 0.177 58.425 58.200 0.080 0.000 1.034 91 S CB 0.818 64.048 63.200 0.051 0.000 0.879 91 S HN 0.452 nan 8.310 nan 0.000 0.528 92 Q N 1.164 121.028 119.800 0.107 0.000 2.096 92 Q HA -0.243 4.096 4.340 -0.003 0.000 0.204 92 Q C 1.427 177.488 176.000 0.102 0.000 0.982 92 Q CA 2.615 58.480 55.803 0.103 0.000 0.850 92 Q CB -0.720 28.061 28.738 0.072 0.000 0.901 92 Q HN 0.985 nan 8.270 nan 0.000 0.422 93 D N -0.928 119.532 120.400 0.101 0.000 2.149 93 D HA -0.126 4.512 4.640 -0.003 0.000 0.201 93 D C 1.727 178.087 176.300 0.100 0.000 0.972 93 D CA 0.859 54.910 54.000 0.085 0.000 0.835 93 D CB -0.273 40.573 40.800 0.078 0.000 0.966 93 D HN 0.266 nan 8.370 nan 0.000 0.476 94 F N 0.255 120.229 119.950 0.040 0.000 2.113 94 F HA -0.106 4.421 4.527 -0.001 0.000 0.297 94 F C 2.099 177.954 175.800 0.092 0.000 1.103 94 F CA 1.024 59.058 58.000 0.055 0.000 1.248 94 F CB -0.392 38.633 39.000 0.041 0.000 0.999 94 F HN -0.134 nan 8.300 nan 0.000 0.475 95 V N 0.218 120.261 119.914 0.214 0.000 2.343 95 V HA -0.282 3.836 4.120 -0.003 0.000 0.247 95 V C 2.306 178.399 176.094 -0.001 0.000 1.051 95 V CA 2.199 64.587 62.300 0.146 0.000 1.036 95 V CB -0.711 31.262 31.823 0.249 0.000 0.654 95 V HN 0.316 nan 8.190 nan 0.000 0.451 96 E N 1.041 121.248 120.200 0.011 0.000 2.072 96 E HA -0.169 4.180 4.350 -0.003 0.000 0.191 96 E C 2.342 178.904 176.600 -0.063 0.000 0.985 96 E CA 1.631 58.025 56.400 -0.010 0.000 0.801 96 E CB -0.326 29.382 29.700 0.014 0.000 0.750 96 E HN 0.698 nan 8.360 nan 0.000 0.452 97 S N -1.336 114.300 115.700 -0.107 0.000 2.461 97 S HA -0.012 4.456 4.470 -0.003 0.000 0.228 97 S C 1.813 176.295 174.600 -0.196 0.000 1.005 97 S CA 0.922 59.044 58.200 -0.129 0.000 0.942 97 S CB 0.198 63.334 63.200 -0.106 0.000 0.776 97 S HN 0.120 nan 8.310 nan 0.000 0.514 98 V N 0.444 120.153 119.914 -0.340 0.000 3.048 98 V HA 0.325 4.444 4.120 -0.003 0.000 0.241 98 V C 2.086 178.054 176.094 -0.210 0.000 1.129 98 V CA 0.448 62.529 62.300 -0.365 0.000 1.128 98 V CB -0.133 31.200 31.823 -0.818 0.000 0.849 98 V HN 0.373 nan 8.190 nan 0.000 0.475 99 L N -0.836 120.279 121.223 -0.181 0.000 2.262 99 L HA 0.090 4.429 4.340 -0.003 0.000 0.197 99 L C 2.355 179.183 176.870 -0.070 0.000 1.073 99 L CA 0.593 55.373 54.840 -0.099 0.000 0.800 99 L CB -0.394 41.613 42.059 -0.087 0.000 0.987 99 L HN 0.109 nan 8.230 nan 0.000 0.470 100 V N 0.293 120.177 119.914 -0.050 0.000 2.307 100 V HA -0.216 3.902 4.120 -0.003 0.000 0.245 100 V C 2.560 178.641 176.094 -0.023 0.000 1.045 100 V CA 1.636 63.920 62.300 -0.026 0.000 1.024 100 V CB -0.678 31.145 31.823 0.000 0.000 0.651 100 V HN 0.387 nan 8.190 nan 0.000 0.449 101 R N -0.282 120.200 120.500 -0.030 0.000 2.193 101 R HA -0.112 4.227 4.340 -0.003 0.000 0.229 101 R C 2.255 178.555 176.300 0.001 0.000 1.110 101 R CA 1.571 57.662 56.100 -0.015 0.000 0.988 101 R CB -0.593 29.692 30.300 -0.024 0.000 0.871 101 R HN 0.491 nan 8.270 nan 0.000 0.458 102 T N 1.538 116.090 114.554 -0.003 0.000 2.915 102 T HA -0.037 4.312 4.350 -0.003 0.000 0.269 102 T C 1.712 176.438 174.700 0.043 0.000 1.071 102 T CA 1.036 63.157 62.100 0.036 0.000 1.132 102 T CB -0.004 68.883 68.868 0.031 0.000 0.878 102 T HN 0.424 nan 8.240 nan 0.000 0.479 103 I N -1.620 118.958 120.570 0.014 0.000 4.018 103 I HA 0.378 4.546 4.170 -0.003 0.000 0.337 103 I C 0.149 176.295 176.117 0.049 0.000 1.327 103 I CA -0.354 60.971 61.300 0.041 0.000 1.100 103 I CB -0.216 37.781 38.000 -0.006 0.000 1.025 103 I HN -0.005 nan 8.210 nan 0.000 0.396 104 L N 2.272 123.511 121.223 0.027 0.000 2.467 104 L HA 0.161 4.499 4.340 -0.003 0.000 0.270 104 L C -0.980 175.900 176.870 0.017 0.000 1.205 104 L CA -1.180 53.673 54.840 0.020 0.000 0.828 104 L CB 0.017 42.084 42.059 0.014 0.000 1.101 104 L HN -0.098 nan 8.230 nan 0.000 0.479 105 P HA -0.227 nan 4.420 nan 0.000 0.217 105 P C 1.363 178.665 177.300 0.003 0.000 1.151 105 P CA 1.317 64.413 63.100 -0.006 0.000 0.849 105 P CB 0.103 31.797 31.700 -0.011 0.000 0.787 106 K N -0.370 120.036 120.400 0.011 0.000 2.063 106 K HA -0.209 4.110 4.320 -0.003 0.000 0.208 106 K C 2.032 178.652 176.600 0.033 0.000 1.048 106 K CA 1.686 57.983 56.287 0.017 0.000 0.928 106 K CB -0.488 32.022 32.500 0.016 0.000 0.713 106 K HN 0.076 nan 8.250 nan 0.000 0.442 107 N N 0.534 119.260 118.700 0.044 0.000 2.416 107 N HA -0.159 4.580 4.740 -0.003 0.000 0.177 107 N C -0.187 175.382 175.510 0.098 0.000 1.036 107 N CA 0.426 53.526 53.050 0.084 0.000 0.901 107 N CB 0.043 38.590 38.487 0.099 0.000 0.976 107 N HN 0.154 nan 8.380 nan 0.000 0.444 108 N N 1.147 119.866 118.700 0.031 0.000 2.669 108 N HA -0.110 4.629 4.740 -0.003 0.000 0.266 108 N C -2.674 172.771 175.510 -0.108 0.000 1.024 108 N CA 0.195 53.231 53.050 -0.023 0.000 0.766 108 N CB -0.317 38.167 38.487 -0.005 0.000 0.898 108 N HN 0.362 nan 8.380 nan 0.000 0.548 109 P HA 0.391 nan 4.420 nan 0.000 0.278 109 P C -2.552 174.439 177.300 -0.516 0.000 1.266 109 P CA -1.068 61.647 63.100 -0.641 0.000 0.807 109 P CB 0.361 31.788 31.700 -0.454 0.000 1.094 110 P HA 0.062 nan 4.420 nan 0.000 0.272 110 P C 0.915 178.094 177.300 -0.202 0.000 1.240 110 P CA 0.026 62.922 63.100 -0.340 0.000 0.791 110 P CB 0.069 31.595 31.700 -0.290 0.000 0.978 111 T N 0.826 115.303 114.554 -0.129 0.000 2.737 111 T HA -0.172 4.176 4.350 -0.003 0.000 0.269 111 T C 1.725 176.413 174.700 -0.020 0.000 1.040 111 T CA 1.162 63.221 62.100 -0.068 0.000 1.142 111 T CB -0.622 68.205 68.868 -0.068 0.000 0.861 111 T HN 0.425 nan 8.240 nan 0.000 0.456 112 I N 0.708 121.258 120.570 -0.034 0.000 2.264 112 I HA -0.166 4.003 4.170 -0.003 0.000 0.248 112 I C 2.116 178.230 176.117 -0.004 0.000 1.111 112 I CA 1.160 62.457 61.300 -0.006 0.000 1.382 112 I CB 0.001 38.007 38.000 0.011 0.000 1.060 112 I HN 0.082 nan 8.210 nan 0.000 0.418 113 V N 0.469 120.364 119.914 -0.033 0.000 2.407 113 V HA -0.266 3.852 4.120 -0.003 0.000 0.245 113 V C 2.441 178.519 176.094 -0.027 0.000 1.041 113 V CA 1.939 64.225 62.300 -0.023 0.000 1.040 113 V CB -0.989 30.800 31.823 -0.056 0.000 0.671 113 V HN 0.537 nan 8.190 nan 0.000 0.455 114 H N 0.495 119.491 119.070 -0.124 0.000 2.319 114 H HA -0.213 4.342 4.556 -0.002 0.000 0.297 114 H C 2.074 177.332 175.328 -0.116 0.000 1.097 114 H CA 2.298 58.270 56.048 -0.125 0.000 1.285 114 H CB 0.012 29.691 29.762 -0.138 0.000 1.368 114 H HN 0.398 nan 8.280 nan 0.000 0.495 115 D N 0.247 120.638 120.400 -0.014 0.000 2.144 115 D HA -0.112 4.527 4.640 -0.003 0.000 0.200 115 D C 2.311 178.557 176.300 -0.091 0.000 0.978 115 D CA 0.906 54.873 54.000 -0.055 0.000 0.833 115 D CB -0.167 40.638 40.800 0.008 0.000 0.961 115 D HN 0.242 nan 8.370 nan 0.000 0.470 116 K N 0.711 121.073 120.400 -0.063 0.000 2.057 116 K HA -0.088 4.230 4.320 -0.003 0.000 0.207 116 K C 1.892 178.420 176.600 -0.119 0.000 1.049 116 K CA 0.792 57.045 56.287 -0.057 0.000 0.931 116 K CB -0.401 32.090 32.500 -0.016 0.000 0.714 116 K HN -0.060 nan 8.250 nan 0.000 0.440 117 V N 1.042 120.862 119.914 -0.155 0.000 2.307 117 V HA -0.225 3.893 4.120 -0.003 0.000 0.245 117 V C 2.264 178.217 176.094 -0.233 0.000 1.045 117 V CA 1.759 63.937 62.300 -0.203 0.000 1.024 117 V CB -0.422 31.284 31.823 -0.194 0.000 0.651 117 V HN 0.297 nan 8.190 nan 0.000 0.449 118 L N 0.013 121.066 121.223 -0.284 0.000 2.042 118 L HA -0.239 4.099 4.340 -0.003 0.000 0.210 118 L C 2.252 179.115 176.870 -0.012 0.000 1.076 118 L CA 2.136 56.852 54.840 -0.207 0.000 0.749 118 L CB -0.809 41.020 42.059 -0.384 0.000 0.893 118 L HN 0.423 nan 8.230 nan 0.000 0.432 119 N N -0.349 118.299 118.700 -0.087 0.000 2.188 119 N HA -0.131 4.608 4.740 -0.003 0.000 0.184 119 N C 1.911 177.292 175.510 -0.215 0.000 1.018 119 N CA 0.865 53.866 53.050 -0.082 0.000 0.858 119 N CB -0.041 38.412 38.487 -0.057 0.000 0.989 119 N HN 0.220 nan 8.380 nan 0.000 0.426 120 L N 0.385 121.398 121.223 -0.350 0.000 2.027 120 L HA -0.093 4.245 4.340 -0.003 0.000 0.206 120 L C 2.009 178.310 176.870 -0.949 0.000 1.074 120 L CA 0.932 55.294 54.840 -0.797 0.000 0.745 120 L CB -0.415 41.084 42.059 -0.933 0.000 0.898 120 L HN 0.207 nan 8.230 nan 0.000 0.433 121 I N -0.325 119.941 120.570 -0.506 0.000 2.163 121 I HA -0.350 3.818 4.170 -0.003 0.000 0.243 121 I C 2.759 178.703 176.117 -0.289 0.000 1.085 121 I CA 1.540 62.684 61.300 -0.260 0.000 1.347 121 I CB -0.259 37.779 38.000 0.063 0.000 1.044 121 I HN 0.387 nan 8.210 nan 0.000 0.408 122 Q N 0.781 120.420 119.800 -0.269 0.000 2.079 122 Q HA -0.202 4.137 4.340 -0.003 0.000 0.200 122 Q C 2.337 178.042 176.000 -0.492 0.000 0.974 122 Q CA 2.290 57.716 55.803 -0.628 0.000 0.840 122 Q CB 0.005 28.567 28.738 -0.292 0.000 0.898 122 Q HN 0.582 nan 8.270 nan 0.000 0.430 123 S N -0.792 114.724 115.700 -0.307 0.000 2.368 123 S HA -0.142 4.326 4.470 -0.003 0.000 0.224 123 S C 1.495 175.991 174.600 -0.173 0.000 1.029 123 S CA 0.869 58.948 58.200 -0.200 0.000 0.988 123 S CB -0.748 62.395 63.200 -0.095 0.000 0.838 123 S HN 0.534 nan 8.310 nan 0.000 0.462 124 W N 2.301 123.337 121.300 -0.441 0.000 2.381 124 W HA 0.328 4.989 4.660 0.000 0.000 0.301 124 W C 3.074 179.206 176.519 -0.646 0.000 1.205 124 W CA -0.185 56.705 57.345 -0.759 0.000 1.285 124 W CB -1.441 27.717 29.460 -0.503 0.000 1.133 124 W HN 0.469 nan 8.180 nan 0.000 0.521 125 A N 0.260 122.963 122.820 -0.195 0.000 1.902 125 A HA -0.204 4.115 4.320 -0.003 0.000 0.217 125 A C 1.837 179.313 177.584 -0.181 0.000 1.181 125 A CA 2.131 54.068 52.037 -0.167 0.000 0.623 125 A CB -0.802 17.965 19.000 -0.389 0.000 0.818 125 A HN 0.119 nan 8.150 nan 0.000 0.443 126 D N -0.071 120.162 120.400 -0.279 0.000 2.117 126 D HA -0.030 4.609 4.640 -0.003 0.000 0.198 126 D C 2.200 178.435 176.300 -0.107 0.000 0.982 126 D CA 1.528 55.423 54.000 -0.176 0.000 0.828 126 D CB -0.344 40.345 40.800 -0.185 0.000 0.967 126 D HN 0.423 nan 8.370 nan 0.000 0.464 127 A N -0.043 122.669 122.820 -0.180 0.000 1.968 127 A HA -0.082 4.236 4.320 -0.003 0.000 0.217 127 A C 1.516 179.158 177.584 0.096 0.000 1.169 127 A CA 0.768 52.730 52.037 -0.126 0.000 0.638 127 A CB -0.432 18.383 19.000 -0.310 0.000 0.812 127 A HN 0.117 nan 8.150 nan 0.000 0.446 128 F N -0.724 119.209 119.950 -0.028 0.000 2.749 128 F HA 0.272 4.799 4.527 -0.001 0.000 0.300 128 F C 1.919 177.724 175.800 0.008 0.000 1.103 128 F CA -0.425 57.563 58.000 -0.020 0.000 1.342 128 F CB -0.683 38.298 39.000 -0.031 0.000 1.098 128 F HN 0.209 nan 8.300 nan 0.000 0.586 129 R N 0.855 121.455 120.500 0.168 0.000 2.133 129 R HA -0.198 4.140 4.340 -0.003 0.000 0.247 129 R C 2.150 178.506 176.300 0.093 0.000 1.151 129 R CA 1.963 58.129 56.100 0.110 0.000 0.971 129 R CB -0.228 30.111 30.300 0.065 0.000 0.866 129 R HN 0.305 nan 8.270 nan 0.000 0.447 130 S N -0.999 114.756 115.700 0.091 0.000 2.607 130 S HA 0.056 4.525 4.470 -0.003 0.000 0.224 130 S C 0.321 174.959 174.600 0.064 0.000 0.969 130 S CA -0.020 58.220 58.200 0.067 0.000 0.927 130 S CB 0.376 63.610 63.200 0.056 0.000 0.772 130 S HN 0.065 nan 8.310 nan 0.000 0.533 131 S N 3.305 119.055 115.700 0.083 0.000 2.438 131 S HA 0.436 4.905 4.470 -0.003 0.000 0.316 131 S C -2.102 172.531 174.600 0.055 0.000 1.084 131 S CA -1.165 57.074 58.200 0.065 0.000 1.107 131 S CB 1.640 64.894 63.200 0.090 0.000 0.981 131 S HN 0.130 nan 8.310 nan 0.000 0.466 132 P HA -0.116 nan 4.420 nan 0.000 0.221 132 P C 0.658 177.975 177.300 0.029 0.000 1.145 132 P CA 0.957 64.077 63.100 0.033 0.000 0.795 132 P CB 0.022 31.735 31.700 0.022 0.000 0.775 133 D N -1.503 118.917 120.400 0.034 0.000 2.342 133 D HA 0.009 4.648 4.640 -0.003 0.000 0.221 133 D C 0.715 176.989 176.300 -0.044 0.000 1.101 133 D CA 0.199 54.206 54.000 0.013 0.000 0.837 133 D CB -0.661 40.165 40.800 0.044 0.000 0.938 133 D HN 0.219 nan 8.370 nan 0.000 0.508 134 L N 0.943 122.141 121.223 -0.042 0.000 3.218 134 L HA 0.208 4.547 4.340 -0.003 0.000 0.279 134 L C 1.550 178.441 176.870 0.036 0.000 1.287 134 L CA 0.003 54.777 54.840 -0.110 0.000 1.024 134 L CB 0.608 42.482 42.059 -0.307 0.000 1.409 134 L HN -0.019 nan 8.230 nan 0.000 0.580 135 T N -4.121 110.461 114.554 0.047 0.000 3.023 135 T HA -0.043 4.306 4.350 -0.003 0.000 0.266 135 T C 1.978 176.740 174.700 0.103 0.000 1.093 135 T CA 0.931 63.081 62.100 0.083 0.000 1.129 135 T CB 0.035 68.939 68.868 0.061 0.000 0.899 135 T HN 0.363 nan 8.240 nan 0.000 0.491 136 G N 1.241 110.098 108.800 0.095 0.000 2.491 136 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.218 136 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.218 136 G C 1.617 176.612 174.900 0.158 0.000 1.180 136 G CA 0.975 46.142 45.100 0.111 0.000 0.774 136 G HN 0.463 nan 8.290 nan 0.000 0.562 137 V N 0.345 120.390 119.914 0.219 0.000 2.515 137 V HA -0.113 4.005 4.120 -0.003 0.000 0.250 137 V C 2.979 179.207 176.094 0.223 0.000 1.058 137 V CA 1.777 64.236 62.300 0.264 0.000 1.064 137 V CB -0.115 31.955 31.823 0.412 0.000 0.675 137 V HN 0.205 nan 8.190 nan 0.000 0.461 138 V N -0.110 119.927 119.914 0.204 0.000 2.307 138 V HA -0.236 3.882 4.120 -0.003 0.000 0.245 138 V C 2.590 178.787 176.094 0.173 0.000 1.045 138 V CA 2.679 65.091 62.300 0.186 0.000 1.024 138 V CB -1.218 30.698 31.823 0.154 0.000 0.651 138 V HN 0.608 nan 8.190 nan 0.000 0.449 139 T N 0.301 114.932 114.554 0.129 0.000 2.720 139 T HA -0.147 4.202 4.350 -0.003 0.000 0.268 139 T C 1.828 176.581 174.700 0.089 0.000 1.037 139 T CA 1.827 63.982 62.100 0.091 0.000 1.144 139 T CB -0.294 68.619 68.868 0.075 0.000 0.864 139 T HN 0.335 nan 8.240 nan 0.000 0.444 140 I N -0.187 120.454 120.570 0.119 0.000 2.252 140 I HA -0.153 4.015 4.170 -0.003 0.000 0.245 140 I C 2.248 178.444 176.117 0.132 0.000 1.102 140 I CA 1.277 62.646 61.300 0.115 0.000 1.385 140 I CB -0.361 37.717 38.000 0.130 0.000 1.064 140 I HN 0.222 nan 8.210 nan 0.000 0.414 141 Y N 2.185 122.495 120.300 0.018 0.000 2.128 141 Y HA -0.296 4.252 4.550 -0.002 0.000 0.284 141 Y C 2.485 178.322 175.900 -0.105 0.000 1.154 141 Y CA 1.747 59.801 58.100 -0.077 0.000 1.149 141 Y CB -0.222 38.143 38.460 -0.158 0.000 0.976 141 Y HN 0.130 nan 8.280 nan 0.000 0.505 142 E N -0.064 120.019 120.200 -0.195 0.000 2.106 142 E HA -0.193 4.155 4.350 -0.003 0.000 0.192 142 E C 1.828 178.326 176.600 -0.171 0.000 0.984 142 E CA 1.453 57.684 56.400 -0.282 0.000 0.806 142 E CB -0.502 29.144 29.700 -0.089 0.000 0.750 142 E HN 0.672 nan 8.360 nan 0.000 0.458 143 D N 0.419 120.778 120.400 -0.069 0.000 2.144 143 D HA -0.082 4.556 4.640 -0.003 0.000 0.200 143 D C 2.097 178.388 176.300 -0.016 0.000 0.978 143 D CA 0.638 54.621 54.000 -0.029 0.000 0.833 143 D CB 0.023 40.828 40.800 0.009 0.000 0.961 143 D HN 0.043 nan 8.370 nan 0.000 0.470 144 L N -0.069 121.162 121.223 0.013 0.000 2.046 144 L HA -0.107 4.232 4.340 -0.003 0.000 0.208 144 L C 2.724 179.647 176.870 0.089 0.000 1.077 144 L CA 1.070 55.965 54.840 0.092 0.000 0.747 144 L CB -0.366 41.838 42.059 0.241 0.000 0.896 144 L HN 0.051 nan 8.230 nan 0.000 0.432 145 R N -0.425 120.059 120.500 -0.027 0.000 2.081 145 R HA -0.138 4.200 4.340 -0.003 0.000 0.235 145 R C 2.414 178.687 176.300 -0.045 0.000 1.131 145 R CA 1.082 57.150 56.100 -0.053 0.000 0.960 145 R CB -0.289 29.816 30.300 -0.325 0.000 0.856 145 R HN 0.295 nan 8.270 nan 0.000 0.436 146 R N 0.673 121.132 120.500 -0.069 0.000 2.120 146 R HA -0.074 4.265 4.340 -0.003 0.000 0.234 146 R C 1.668 177.961 176.300 -0.012 0.000 1.123 146 R CA 1.078 57.155 56.100 -0.039 0.000 0.975 146 R CB 0.130 30.407 30.300 -0.039 0.000 0.866 146 R HN -0.021 nan 8.270 nan 0.000 0.446 147 K N -1.160 119.240 120.400 0.000 0.000 2.439 147 K HA 0.053 4.371 4.320 -0.003 0.000 0.197 147 K C 1.162 177.769 176.600 0.012 0.000 1.041 147 K CA 1.045 57.337 56.287 0.008 0.000 0.970 147 K CB 0.523 33.032 32.500 0.015 0.000 0.773 147 K HN 0.458 nan 8.250 nan 0.000 0.479 148 G N 0.628 109.439 108.800 0.019 0.000 2.205 148 G HA2 -0.196 3.763 3.960 -0.003 0.000 0.180 148 G HA3 -0.196 3.763 3.960 -0.003 0.000 0.180 148 G C -0.335 174.585 174.900 0.032 0.000 1.004 148 G CA -0.284 44.828 45.100 0.020 0.000 0.670 148 G HN 0.196 nan 8.290 nan 0.000 0.496 149 L N 2.302 123.557 121.223 0.054 0.000 2.410 149 L HA 0.557 4.895 4.340 -0.003 0.000 0.273 149 L C 0.219 177.129 176.870 0.066 0.000 1.152 149 L CA -0.344 54.512 54.840 0.026 0.000 0.855 149 L CB 0.589 42.645 42.059 -0.005 0.000 1.129 149 L HN 0.136 nan 8.230 nan 0.000 0.463 150 E N 4.435 124.627 120.200 -0.013 0.000 2.259 150 E HA 0.269 4.618 4.350 -0.003 0.000 0.281 150 E C -1.044 175.518 176.600 -0.064 0.000 1.027 150 E CA -0.026 56.401 56.400 0.044 0.000 0.838 150 E CB 1.055 30.768 29.700 0.021 0.000 1.066 150 E HN 0.347 nan 8.360 nan 0.000 0.401 151 F N 2.567 122.543 119.950 0.043 0.000 2.575 151 F HA 0.420 4.946 4.527 -0.003 0.000 0.330 151 F C -1.438 174.389 175.800 0.044 0.000 1.056 151 F CA -1.624 56.410 58.000 0.056 0.000 0.964 151 F CB 1.019 40.089 39.000 0.116 0.000 1.258 151 F HN 0.304 nan 8.300 nan 0.000 0.484 152 P HA 0.329 nan 4.420 nan 0.000 0.297 152 P C -0.271 177.101 177.300 0.121 0.000 1.307 152 P CA -0.451 62.721 63.100 0.119 0.000 0.773 152 P CB 1.144 32.888 31.700 0.073 0.000 1.265 153 M N 0.000 119.644 119.600 0.074 0.000 2.572 153 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 153 M CA 0.000 55.334 55.300 0.057 0.000 0.988 153 M CB 0.000 32.626 32.600 0.043 0.000 1.302 153 M HN 0.000 nan 8.290 nan 0.000 0.411