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 2vln_1_B DATA FIRST_RESID 1 DATA SEQUENCE MESKRNKPGK ATGKGKPVGD KWLDDAGKDS GAPIPDRIAD KLRDKEFKSF DATA SEQUENCE DDFRKAVWEE VSKDPELSKN LNPSAKSSVS KGYSPFTPKN QQVGGRKVYE DATA SEQUENCE LHHDKPISQG GEVYDMDNIR VTTPKRHIDI HRGK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 E N 0.499 120.697 120.200 -0.003 0.000 2.238 2 E HA 0.606 4.952 4.350 -0.007 0.000 0.267 2 E C -0.962 175.636 176.600 -0.004 0.000 0.887 2 E CA -0.877 55.524 56.400 0.002 0.000 0.769 2 E CB 2.280 31.985 29.700 0.008 0.000 1.187 2 E HN 0.539 nan 8.360 nan 0.000 0.416 3 S N 2.093 117.792 115.700 -0.001 0.000 2.455 3 S HA 0.063 4.529 4.470 -0.007 0.000 0.278 3 S C 0.805 175.400 174.600 -0.009 0.000 1.216 3 S CA -0.186 58.005 58.200 -0.014 0.000 1.055 3 S CB 0.386 63.582 63.200 -0.006 0.000 0.939 3 S HN 0.463 nan 8.310 nan 0.000 0.494 4 K N 3.501 123.879 120.400 -0.037 0.000 2.147 4 K HA -0.127 4.189 4.320 -0.007 0.000 0.205 4 K C 2.226 178.807 176.600 -0.031 0.000 1.049 4 K CA 1.509 57.777 56.287 -0.031 0.000 0.936 4 K CB -0.095 32.359 32.500 -0.077 0.000 0.722 4 K HN 0.792 nan 8.250 nan 0.000 0.446 5 R N 0.444 120.888 120.500 -0.093 0.000 2.285 5 R HA -0.006 4.330 4.340 -0.007 0.000 0.213 5 R C 0.782 177.137 176.300 0.091 0.000 1.068 5 R CA 1.241 57.297 56.100 -0.072 0.000 1.004 5 R CB -0.112 30.094 30.300 -0.157 0.000 0.873 5 R HN 0.050 nan 8.270 nan 0.000 0.467 6 N N 0.444 119.193 118.700 0.082 0.000 2.230 6 N HA 0.097 4.833 4.740 -0.007 0.000 0.202 6 N C -0.741 174.848 175.510 0.132 0.000 1.119 6 N CA 0.226 53.345 53.050 0.114 0.000 0.851 6 N CB 0.669 39.201 38.487 0.075 0.000 0.990 6 N HN 0.281 nan 8.380 nan 0.000 0.497 7 K N 0.866 121.359 120.400 0.155 0.000 2.208 7 K HA 0.472 4.788 4.320 -0.007 0.000 0.247 7 K C -2.553 174.192 176.600 0.241 0.000 0.953 7 K CA -1.823 54.557 56.287 0.156 0.000 0.837 7 K CB 1.298 33.867 32.500 0.115 0.000 1.131 7 K HN -0.182 nan 8.250 nan 0.000 0.431 8 P HA 0.084 nan 4.420 nan 0.000 0.269 8 P C -0.477 176.857 177.300 0.055 0.000 1.217 8 P CA -0.122 63.041 63.100 0.104 0.000 0.783 8 P CB 0.667 32.385 31.700 0.030 0.000 0.898 9 G N -0.084 108.555 108.800 -0.268 0.000 2.550 9 G HA2 0.480 4.436 3.960 -0.007 0.000 0.293 9 G HA3 0.480 4.436 3.960 -0.007 0.000 0.293 9 G C -1.907 172.696 174.900 -0.495 0.000 1.402 9 G CA -0.579 44.315 45.100 -0.344 0.000 0.784 9 G HN 0.442 nan 8.290 nan 0.000 0.482 10 K N 0.295 120.554 120.400 -0.236 0.000 2.307 10 K HA 0.658 4.974 4.320 -0.007 0.000 0.263 10 K C 0.235 176.854 176.600 0.032 0.000 0.973 10 K CA -0.513 55.716 56.287 -0.098 0.000 0.846 10 K CB 1.474 33.953 32.500 -0.034 0.000 1.100 10 K HN 0.781 nan 8.250 nan 0.000 0.438 11 A N 2.915 125.840 122.820 0.176 0.000 2.511 11 A HA 0.240 4.556 4.320 -0.007 0.000 0.242 11 A C 0.126 177.801 177.584 0.150 0.000 1.069 11 A CA 0.197 52.369 52.037 0.226 0.000 0.763 11 A CB -0.009 19.250 19.000 0.431 0.000 1.001 11 A HN 0.838 nan 8.150 nan 0.000 0.498 12 T N -0.587 114.036 114.554 0.115 0.000 2.864 12 T HA 0.897 5.243 4.350 -0.007 0.000 0.289 12 T C 0.153 174.897 174.700 0.074 0.000 1.082 12 T CA -0.051 62.099 62.100 0.083 0.000 1.009 12 T CB 1.416 70.323 68.868 0.065 0.000 1.234 12 T HN 2.611 nan 8.240 nan 0.000 0.526 13 G N 0.449 109.282 108.800 0.056 0.000 2.603 13 G HA2 -0.005 3.951 3.960 -0.007 0.000 0.686 13 G HA3 -0.005 3.951 3.960 -0.007 0.000 0.686 13 G C -0.224 174.699 174.900 0.039 0.000 1.286 13 G CA -0.094 45.034 45.100 0.046 0.000 0.871 13 G HN 0.849 nan 8.290 nan 0.000 0.568 14 K N 0.154 120.571 120.400 0.028 0.000 2.365 14 K HA 0.458 4.774 4.320 -0.007 0.000 0.195 14 K C 1.558 178.160 176.600 0.002 0.000 1.079 14 K CA 0.737 57.032 56.287 0.014 0.000 0.979 14 K CB 0.638 33.144 32.500 0.010 0.000 0.929 14 K HN 2.128 nan 8.250 nan 0.000 0.523 15 G N 2.218 111.023 108.800 0.008 0.000 2.645 15 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.246 15 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.246 15 G C -0.875 174.016 174.900 -0.014 0.000 1.322 15 G CA -0.383 44.713 45.100 -0.007 0.000 0.898 15 G HN 0.055 nan 8.290 nan 0.000 0.573 16 K N 0.194 120.573 120.400 -0.034 0.000 2.508 16 K HA 0.523 4.839 4.320 -0.007 0.000 0.260 16 K C -2.851 173.711 176.600 -0.063 0.000 0.949 16 K CA -1.750 54.520 56.287 -0.028 0.000 0.834 16 K CB 2.220 34.723 32.500 0.004 0.000 1.365 16 K HN 0.303 nan 8.250 nan 0.000 0.437 17 P HA 0.022 nan 4.420 nan 0.000 0.264 17 P C -0.318 176.947 177.300 -0.058 0.000 1.193 17 P CA -0.268 62.795 63.100 -0.062 0.000 0.763 17 P CB 0.501 32.181 31.700 -0.033 0.000 0.810 18 V N 0.914 120.766 119.914 -0.103 0.000 3.126 18 V HA 0.987 5.103 4.120 -0.007 0.000 0.314 18 V C 0.078 176.155 176.094 -0.029 0.000 1.138 18 V CA -0.595 61.670 62.300 -0.058 0.000 1.034 18 V CB 1.838 33.560 31.823 -0.169 0.000 1.075 18 V HN 0.613 nan 8.190 nan 0.000 0.442 19 G N -0.117 108.716 108.800 0.055 0.000 3.119 19 G HA2 0.455 4.411 3.960 -0.007 0.000 0.206 19 G HA3 0.455 4.411 3.960 -0.007 0.000 0.206 19 G C -0.198 174.767 174.900 0.108 0.000 1.313 19 G CA 0.138 45.273 45.100 0.059 0.000 1.010 19 G HN 0.673 nan 8.290 nan 0.000 0.578 20 D N -0.058 120.397 120.400 0.092 0.000 2.149 20 D HA 0.037 4.673 4.640 -0.007 0.000 0.201 20 D C 2.347 178.727 176.300 0.132 0.000 0.972 20 D CA 1.549 55.610 54.000 0.102 0.000 0.835 20 D CB 0.059 40.900 40.800 0.068 0.000 0.966 20 D HN 0.466 nan 8.370 nan 0.000 0.476 21 K N 0.412 120.886 120.400 0.123 0.000 2.504 21 K HA 0.023 4.339 4.320 -0.007 0.000 0.199 21 K C 1.303 177.987 176.600 0.140 0.000 1.028 21 K CA -0.003 56.348 56.287 0.107 0.000 1.164 21 K CB -1.734 nan 32.500 nan 0.000 0.877 21 K HN 0.347 nan 8.250 nan 0.000 0.508 22 W N 0.560 121.862 121.300 0.002 0.000 2.304 22 W HA -0.278 4.377 4.660 -0.007 0.000 0.315 22 W C 1.146 177.658 176.519 -0.013 0.000 1.233 22 W CA 1.922 59.263 57.345 -0.006 0.000 1.261 22 W CB -0.163 29.286 29.460 -0.019 0.000 1.150 22 W HN 0.217 nan 8.180 nan 0.000 0.494 23 L N 0.855 121.820 121.223 -0.431 0.000 2.275 23 L HA -0.175 4.161 4.340 -0.007 0.000 0.215 23 L C 2.027 178.767 176.870 -0.217 0.000 1.119 23 L CA 1.379 55.818 54.840 -0.668 0.000 0.790 23 L CB -0.860 40.738 42.059 -0.768 0.000 0.919 23 L HN -0.037 nan 8.230 nan 0.000 0.443 24 D N 0.092 120.450 120.400 -0.069 0.000 2.144 24 D HA -0.176 4.460 4.640 -0.007 0.000 0.199 24 D C 1.659 177.967 176.300 0.013 0.000 0.984 24 D CA 1.074 55.082 54.000 0.014 0.000 0.834 24 D CB -0.236 40.584 40.800 0.035 0.000 0.955 24 D HN 0.265 nan 8.370 nan 0.000 0.465 25 D N 0.555 120.950 120.400 -0.008 0.000 2.263 25 D HA -0.085 4.551 4.640 -0.007 0.000 0.208 25 D C 1.862 178.169 176.300 0.011 0.000 0.971 25 D CA 0.780 54.791 54.000 0.018 0.000 0.867 25 D CB -0.205 40.631 40.800 0.059 0.000 0.929 25 D HN 0.171 nan 8.370 nan 0.000 0.492 26 A N 0.567 123.368 122.820 -0.031 0.000 2.067 26 A HA 0.037 4.353 4.320 -0.007 0.000 0.219 26 A C 2.191 179.833 177.584 0.097 0.000 1.158 26 A CA 1.529 53.588 52.037 0.037 0.000 0.661 26 A CB -0.454 18.590 19.000 0.074 0.000 0.801 26 A HN 0.287 nan 8.150 nan 0.000 0.452 27 G N -0.943 107.905 108.800 0.080 0.000 3.189 27 G HA2 0.307 4.263 3.960 -0.007 0.000 0.225 27 G HA3 0.307 4.263 3.960 -0.007 0.000 0.225 27 G C 0.449 175.376 174.900 0.046 0.000 1.159 27 G CA -0.206 44.932 45.100 0.062 0.000 0.763 27 G HN 0.474 nan 8.290 nan 0.000 0.549 28 K N 0.419 120.847 120.400 0.047 0.000 2.350 28 K HA 0.444 4.760 4.320 -0.007 0.000 0.241 28 K C -0.214 176.411 176.600 0.042 0.000 0.994 28 K CA -0.877 55.434 56.287 0.039 0.000 0.839 28 K CB 1.846 34.368 32.500 0.038 0.000 1.244 28 K HN -0.100 nan 8.250 nan 0.000 0.443 29 D N 0.217 120.637 120.400 0.034 0.000 3.608 29 D HA -0.216 4.420 4.640 -0.007 0.000 0.152 29 D C 0.126 176.450 176.300 0.040 0.000 0.971 29 D CA 1.454 55.474 54.000 0.034 0.000 1.072 29 D CB -0.833 39.991 40.800 0.039 0.000 0.507 29 D HN 0.504 nan 8.370 nan 0.000 0.520 30 S N 1.613 117.343 115.700 0.049 0.000 2.573 30 S HA 0.500 4.966 4.470 -0.007 0.000 0.244 30 S C 0.741 175.390 174.600 0.082 0.000 0.984 30 S CA 0.697 58.932 58.200 0.058 0.000 1.001 30 S CB 0.486 63.718 63.200 0.054 0.000 0.788 30 S HN 0.890 nan 8.310 nan 0.000 0.456 31 G N 1.430 110.278 108.800 0.081 0.000 2.725 31 G HA2 0.122 4.078 3.960 -0.007 0.000 0.220 31 G HA3 0.122 4.078 3.960 -0.007 0.000 0.220 31 G C -0.302 174.656 174.900 0.097 0.000 1.357 31 G CA -0.675 44.482 45.100 0.094 0.000 0.866 31 G HN 0.769 nan 8.290 nan 0.000 0.548 32 A N 1.146 124.024 122.820 0.096 0.000 2.293 32 A HA 0.915 5.231 4.320 -0.007 0.000 0.302 32 A C -1.466 176.265 177.584 0.245 0.000 1.119 32 A CA -0.645 51.495 52.037 0.171 0.000 0.823 32 A CB 1.037 20.082 19.000 0.076 0.000 1.097 32 A HN 0.833 nan 8.150 nan 0.000 0.491 33 P HA 0.218 nan 4.420 nan 0.000 0.276 33 P C -0.417 177.019 177.300 0.227 0.000 1.261 33 P CA -0.378 62.835 63.100 0.188 0.000 0.800 33 P CB 0.491 32.259 31.700 0.114 0.000 1.066 34 I N 1.728 122.366 120.570 0.114 0.000 2.668 34 I HA 0.053 4.219 4.170 -0.007 0.000 0.285 34 I C -1.942 174.110 176.117 -0.110 0.000 1.168 34 I CA -1.978 59.336 61.300 0.022 0.000 1.424 34 I CB -0.899 37.116 38.000 0.024 0.000 1.377 34 I HN 0.154 nan 8.210 nan 0.000 0.560 35 P HA -0.002 nan 4.420 nan 0.000 0.265 35 P C 0.426 177.584 177.300 -0.236 0.000 1.193 35 P CA -0.043 62.808 63.100 -0.414 0.000 0.765 35 P CB 0.490 31.761 31.700 -0.714 0.000 0.823 36 D N 3.832 124.129 120.400 -0.172 0.000 2.158 36 D HA -0.223 4.413 4.640 -0.007 0.000 0.197 36 D C 1.352 177.587 176.300 -0.108 0.000 0.995 36 D CA 1.722 55.658 54.000 -0.106 0.000 0.846 36 D CB -0.550 40.203 40.800 -0.077 0.000 0.941 36 D HN 0.340 nan 8.370 nan 0.000 0.456 37 R N -0.364 120.050 120.500 -0.144 0.000 2.148 37 R HA 0.035 4.371 4.340 -0.007 0.000 0.223 37 R C 2.195 178.420 176.300 -0.125 0.000 1.088 37 R CA 0.521 56.549 56.100 -0.121 0.000 0.985 37 R CB -0.057 30.165 30.300 -0.130 0.000 0.880 37 R HN 0.264 nan 8.270 nan 0.000 0.451 38 I N 0.581 121.045 120.570 -0.177 0.000 2.286 38 I HA -0.139 4.027 4.170 -0.007 0.000 0.245 38 I C 2.517 178.577 176.117 -0.095 0.000 1.104 38 I CA 1.063 62.262 61.300 -0.168 0.000 1.397 38 I CB -1.387 36.457 38.000 -0.259 0.000 1.072 38 I HN 0.079 nan 8.210 nan 0.000 0.417 39 A N 0.864 123.642 122.820 -0.071 0.000 1.908 39 A HA -0.232 4.084 4.320 -0.007 0.000 0.218 39 A C 1.969 179.559 177.584 0.010 0.000 1.181 39 A CA 2.032 54.069 52.037 0.001 0.000 0.627 39 A CB -0.658 18.344 19.000 0.003 0.000 0.818 39 A HN 0.357 nan 8.150 nan 0.000 0.445 40 D N -0.166 120.222 120.400 -0.019 0.000 2.149 40 D HA -0.117 4.519 4.640 -0.007 0.000 0.198 40 D C 1.839 178.138 176.300 -0.001 0.000 0.990 40 D CA 1.088 55.082 54.000 -0.010 0.000 0.839 40 D CB -0.140 40.644 40.800 -0.027 0.000 0.948 40 D HN 0.319 nan 8.370 nan 0.000 0.460 41 K N 0.118 120.511 120.400 -0.011 0.000 2.155 41 K HA 0.054 4.370 4.320 -0.007 0.000 0.203 41 K C 2.120 178.748 176.600 0.047 0.000 1.052 41 K CA 0.332 56.620 56.287 0.002 0.000 0.948 41 K CB 0.066 32.553 32.500 -0.022 0.000 0.728 41 K HN 0.273 nan 8.250 nan 0.000 0.448 42 L N 0.073 121.345 121.223 0.082 0.000 2.513 42 L HA 0.138 4.474 4.340 -0.007 0.000 0.222 42 L C 1.226 178.239 176.870 0.239 0.000 1.096 42 L CA -0.231 54.736 54.840 0.211 0.000 0.857 42 L CB 0.020 42.207 42.059 0.213 0.000 1.026 42 L HN 0.035 nan 8.230 nan 0.000 0.469 43 R N 1.353 121.939 120.500 0.143 0.000 2.585 43 R HA -0.095 4.241 4.340 -0.007 0.000 0.275 43 R C 0.064 176.420 176.300 0.092 0.000 1.018 43 R CA 0.651 56.824 56.100 0.121 0.000 1.072 43 R CB 0.216 30.559 30.300 0.072 0.000 0.953 43 R HN 0.174 nan 8.270 nan 0.000 0.419 44 D N 0.729 121.180 120.400 0.085 0.000 2.946 44 D HA -0.175 4.461 4.640 -0.007 0.000 0.202 44 D C -0.811 175.487 176.300 -0.004 0.000 1.068 44 D CA 1.383 55.404 54.000 0.035 0.000 1.011 44 D CB -0.495 40.314 40.800 0.015 0.000 1.105 44 D HN 0.608 nan 8.370 nan 0.000 0.425 45 K N 0.817 121.223 120.400 0.010 0.000 2.144 45 K HA 0.357 4.673 4.320 -0.007 0.000 0.270 45 K C 0.440 176.841 176.600 -0.331 0.000 1.005 45 K CA -0.312 55.869 56.287 -0.177 0.000 0.932 45 K CB 1.555 33.917 32.500 -0.229 0.000 1.021 45 K HN 0.088 nan 8.250 nan 0.000 0.462 46 E N 2.276 122.188 120.200 -0.480 0.000 2.216 46 E HA 0.256 4.602 4.350 -0.007 0.000 0.279 46 E C -1.313 174.826 176.600 -0.768 0.000 0.997 46 E CA -0.508 55.627 56.400 -0.441 0.000 0.817 46 E CB 0.612 30.158 29.700 -0.256 0.000 1.096 46 E HN 0.243 nan 8.360 nan 0.000 0.393 47 F N 2.470 122.294 119.950 -0.210 0.000 2.546 47 F HA 0.348 4.871 4.527 -0.006 0.000 0.320 47 F C 1.117 176.879 175.800 -0.063 0.000 1.076 47 F CA -0.811 57.131 58.000 -0.097 0.000 0.928 47 F CB 1.697 40.700 39.000 0.004 0.000 1.189 47 F HN 0.454 nan 8.300 nan 0.000 0.465 48 K N 0.358 120.879 120.400 0.202 0.000 2.296 48 K HA 0.078 4.394 4.320 -0.007 0.000 0.200 48 K C -0.021 176.726 176.600 0.245 0.000 1.048 48 K CA 0.859 57.241 56.287 0.159 0.000 0.966 48 K CB 0.137 32.712 32.500 0.125 0.000 0.754 48 K HN 0.672 nan 8.250 nan 0.000 0.466 49 S N -2.178 113.748 115.700 0.376 0.000 2.615 49 S HA 0.154 4.620 4.470 -0.007 0.000 0.268 49 S C 0.038 174.967 174.600 0.549 0.000 1.146 49 S CA -0.957 57.497 58.200 0.423 0.000 0.818 49 S CB 0.090 63.447 63.200 0.262 0.000 1.111 49 S HN 0.011 nan 8.310 nan 0.000 0.465 50 F N 1.647 121.740 119.950 0.238 0.000 2.216 50 F HA 0.014 4.538 4.527 -0.006 0.000 0.300 50 F C 1.642 177.572 175.800 0.216 0.000 1.085 50 F CA 1.993 60.072 58.000 0.130 0.000 1.326 50 F CB -0.345 38.622 39.000 -0.056 0.000 1.027 50 F HN 0.678 nan 8.300 nan 0.000 0.497 51 D N 0.140 120.656 120.400 0.193 0.000 2.178 51 D HA -0.166 4.470 4.640 -0.007 0.000 0.202 51 D C 1.905 178.237 176.300 0.053 0.000 0.974 51 D CA 1.330 55.380 54.000 0.084 0.000 0.841 51 D CB -0.427 40.447 40.800 0.123 0.000 0.953 51 D HN 0.347 nan 8.370 nan 0.000 0.478 52 D N -0.131 120.355 120.400 0.143 0.000 2.117 52 D HA -0.145 4.491 4.640 -0.007 0.000 0.197 52 D C 1.908 178.268 176.300 0.099 0.000 0.987 52 D CA 0.440 54.549 54.000 0.180 0.000 0.829 52 D CB -0.381 40.589 40.800 0.284 0.000 0.961 52 D HN 0.207 nan 8.370 nan 0.000 0.460 53 F N 2.185 122.033 119.950 -0.170 0.000 2.126 53 F HA -0.170 4.353 4.527 -0.007 0.000 0.299 53 F C 2.412 177.869 175.800 -0.572 0.000 1.096 53 F CA 1.438 59.018 58.000 -0.699 0.000 1.255 53 F CB -0.090 38.526 39.000 -0.640 0.000 0.997 53 F HN -0.230 nan 8.300 nan 0.000 0.479 54 R N 0.642 120.812 120.500 -0.549 0.000 2.083 54 R HA -0.192 4.144 4.340 -0.007 0.000 0.237 54 R C 2.555 178.690 176.300 -0.275 0.000 1.137 54 R CA 1.965 57.765 56.100 -0.500 0.000 0.951 54 R CB -0.554 29.593 30.300 -0.255 0.000 0.851 54 R HN 0.238 nan 8.270 nan 0.000 0.434 55 K N 0.061 120.404 120.400 -0.094 0.000 2.063 55 K HA -0.076 4.240 4.320 -0.007 0.000 0.208 55 K C 1.989 178.558 176.600 -0.053 0.000 1.048 55 K CA 1.303 57.615 56.287 0.042 0.000 0.928 55 K CB -0.669 31.875 32.500 0.073 0.000 0.713 55 K HN 0.523 nan 8.250 nan 0.000 0.442 56 A N 0.112 122.820 122.820 -0.186 0.000 1.933 56 A HA -0.051 4.265 4.320 -0.007 0.000 0.218 56 A C 2.407 179.782 177.584 -0.349 0.000 1.175 56 A CA 1.884 53.804 52.037 -0.195 0.000 0.628 56 A CB -0.681 18.252 19.000 -0.111 0.000 0.814 56 A HN 0.327 nan 8.150 nan 0.000 0.444 57 V N -1.963 117.552 119.914 -0.665 0.000 2.295 57 V HA -0.307 3.809 4.120 -0.007 0.000 0.246 57 V C 2.277 178.063 176.094 -0.514 0.000 1.049 57 V CA 2.006 63.858 62.300 -0.748 0.000 1.024 57 V CB -1.023 30.148 31.823 -1.087 0.000 0.648 57 V HN 0.827 nan 8.190 nan 0.000 0.447 58 W N 0.094 121.303 121.300 -0.152 0.000 2.436 58 W HA -0.060 4.595 4.660 -0.007 0.000 0.284 58 W C 2.476 178.962 176.519 -0.053 0.000 1.225 58 W CA 0.807 58.118 57.345 -0.056 0.000 1.271 58 W CB -0.198 29.247 29.460 -0.025 0.000 1.114 58 W HN 0.238 nan 8.180 nan 0.000 0.559 59 E N 0.464 120.731 120.200 0.112 0.000 2.085 59 E HA -0.215 4.131 4.350 -0.007 0.000 0.194 59 E C 1.994 178.602 176.600 0.012 0.000 0.994 59 E CA 1.308 57.736 56.400 0.047 0.000 0.801 59 E CB -0.186 29.523 29.700 0.014 0.000 0.743 59 E HN 0.218 nan 8.360 nan 0.000 0.453 60 E N 0.408 120.580 120.200 -0.046 0.000 2.110 60 E HA -0.136 4.210 4.350 -0.007 0.000 0.193 60 E C 2.323 178.895 176.600 -0.046 0.000 0.988 60 E CA 0.611 56.971 56.400 -0.066 0.000 0.804 60 E CB -0.244 29.381 29.700 -0.124 0.000 0.745 60 E HN 0.137 nan 8.360 nan 0.000 0.458 61 V N 2.033 121.941 119.914 -0.010 0.000 2.332 61 V HA -0.277 3.839 4.120 -0.007 0.000 0.248 61 V C 2.682 178.833 176.094 0.094 0.000 1.055 61 V CA 2.084 64.427 62.300 0.071 0.000 1.038 61 V CB -0.863 31.134 31.823 0.290 0.000 0.651 61 V HN 0.356 nan 8.190 nan 0.000 0.450 62 S N 0.086 115.848 115.700 0.104 0.000 2.399 62 S HA -0.233 4.233 4.470 -0.007 0.000 0.231 62 S C 1.831 176.451 174.600 0.033 0.000 1.022 62 S CA 1.541 59.784 58.200 0.072 0.000 0.983 62 S CB -0.407 62.827 63.200 0.058 0.000 0.803 62 S HN 0.676 nan 8.310 nan 0.000 0.480 63 K N 0.828 121.237 120.400 0.014 0.000 2.400 63 K HA 0.167 4.483 4.320 -0.007 0.000 0.194 63 K C 0.170 176.764 176.600 -0.010 0.000 1.033 63 K CA 0.289 56.575 56.287 -0.002 0.000 1.021 63 K CB 0.084 32.578 32.500 -0.011 0.000 0.808 63 K HN 0.401 nan 8.250 nan 0.000 0.505 64 D N 1.028 121.420 120.400 -0.014 0.000 2.359 64 D HA 0.102 4.738 4.640 -0.007 0.000 0.230 64 D C -2.146 174.147 176.300 -0.011 0.000 1.118 64 D CA -2.301 51.681 54.000 -0.030 0.000 0.844 64 D CB 1.815 42.575 40.800 -0.067 0.000 1.059 64 D HN -0.178 nan 8.370 nan 0.000 0.493 65 P HA -0.109 nan 4.420 nan 0.000 0.215 65 P C 1.074 178.378 177.300 0.006 0.000 1.153 65 P CA 0.824 63.926 63.100 0.002 0.000 0.853 65 P CB 0.519 32.218 31.700 -0.002 0.000 0.788 66 E N -0.571 119.624 120.200 -0.009 0.000 2.106 66 E HA -0.058 4.288 4.350 -0.007 0.000 0.192 66 E C 1.987 178.593 176.600 0.010 0.000 0.984 66 E CA 0.954 57.351 56.400 -0.004 0.000 0.806 66 E CB -0.580 29.105 29.700 -0.024 0.000 0.750 66 E HN 0.329 nan 8.360 nan 0.000 0.458 67 L N 0.877 122.093 121.223 -0.011 0.000 2.395 67 L HA -0.033 4.303 4.340 -0.007 0.000 0.218 67 L C 2.187 179.144 176.870 0.146 0.000 1.130 67 L CA 0.909 55.760 54.840 0.019 0.000 0.826 67 L CB -0.101 41.879 42.059 -0.131 0.000 0.941 67 L HN 0.066 nan 8.230 nan 0.000 0.451 68 S N -2.037 113.724 115.700 0.102 0.000 2.523 68 S HA 0.019 4.485 4.470 -0.007 0.000 0.217 68 S C 1.739 176.391 174.600 0.088 0.000 0.996 68 S CA -0.400 57.870 58.200 0.117 0.000 0.921 68 S CB 0.147 63.401 63.200 0.090 0.000 0.829 68 S HN 0.187 nan 8.310 nan 0.000 0.495 69 K N 3.056 123.499 120.400 0.072 0.000 2.077 69 K HA -0.186 4.130 4.320 -0.007 0.000 0.213 69 K C 1.192 177.828 176.600 0.060 0.000 1.051 69 K CA 1.855 58.176 56.287 0.056 0.000 0.929 69 K CB -0.330 32.199 32.500 0.048 0.000 0.715 69 K HN 0.743 nan 8.250 nan 0.000 0.451 70 N N 0.663 119.408 118.700 0.076 0.000 2.558 70 N HA 0.007 4.743 4.740 -0.007 0.000 0.281 70 N C -0.927 174.624 175.510 0.069 0.000 1.219 70 N CA -0.266 52.824 53.050 0.067 0.000 0.942 70 N CB 0.334 38.855 38.487 0.058 0.000 1.241 70 N HN -0.062 nan 8.380 nan 0.000 0.511 71 L N 2.444 123.710 121.223 0.072 0.000 2.312 71 L HA 0.282 4.618 4.340 -0.007 0.000 0.281 71 L C 0.414 177.315 176.870 0.052 0.000 1.070 71 L CA -0.653 54.227 54.840 0.067 0.000 0.805 71 L CB 1.145 43.250 42.059 0.077 0.000 1.174 71 L HN 0.389 nan 8.230 nan 0.000 0.434 72 N N 4.434 123.161 118.700 0.045 0.000 2.424 72 N HA 0.223 4.959 4.740 -0.007 0.000 0.257 72 N C -2.219 173.308 175.510 0.029 0.000 1.250 72 N CA -1.452 51.617 53.050 0.032 0.000 0.946 72 N CB 0.404 38.904 38.487 0.023 0.000 1.175 72 N HN 0.250 nan 8.380 nan 0.000 0.477 73 P HA -0.103 nan 4.420 nan 0.000 0.216 73 P C 1.095 178.406 177.300 0.018 0.000 1.150 73 P CA 1.637 64.747 63.100 0.017 0.000 0.843 73 P CB 0.102 31.808 31.700 0.011 0.000 0.787 74 S N -0.560 115.149 115.700 0.014 0.000 2.368 74 S HA -0.105 4.361 4.470 -0.007 0.000 0.224 74 S C 2.071 176.696 174.600 0.040 0.000 1.029 74 S CA 1.267 59.477 58.200 0.016 0.000 0.988 74 S CB -1.029 62.167 63.200 -0.007 0.000 0.838 74 S HN 0.162 nan 8.310 nan 0.000 0.462 75 A N 1.921 124.770 122.820 0.049 0.000 1.902 75 A HA -0.129 4.187 4.320 -0.007 0.000 0.217 75 A C 2.041 179.659 177.584 0.057 0.000 1.181 75 A CA 1.413 53.494 52.037 0.074 0.000 0.623 75 A CB -0.420 18.627 19.000 0.078 0.000 0.818 75 A HN 0.426 nan 8.150 nan 0.000 0.443 76 K N -0.114 120.313 120.400 0.045 0.000 2.097 76 K HA -0.080 4.236 4.320 -0.007 0.000 0.206 76 K C 2.310 178.921 176.600 0.018 0.000 1.049 76 K CA 1.434 57.743 56.287 0.037 0.000 0.933 76 K CB -0.200 32.319 32.500 0.031 0.000 0.717 76 K HN 0.429 nan 8.250 nan 0.000 0.442 77 S N 0.574 116.283 115.700 0.015 0.000 2.382 77 S HA -0.144 4.322 4.470 -0.007 0.000 0.228 77 S C 2.057 176.638 174.600 -0.032 0.000 1.027 77 S CA 1.356 59.553 58.200 -0.006 0.000 0.991 77 S CB -0.161 63.044 63.200 0.007 0.000 0.823 77 S HN 0.307 nan 8.310 nan 0.000 0.469 78 S N 1.179 116.890 115.700 0.019 0.000 2.355 78 S HA -0.091 4.375 4.470 -0.007 0.000 0.222 78 S C 2.102 176.666 174.600 -0.060 0.000 1.031 78 S CA 1.436 59.657 58.200 0.036 0.000 0.993 78 S CB -0.424 62.888 63.200 0.187 0.000 0.859 78 S HN 0.451 nan 8.310 nan 0.000 0.453 79 V N 1.542 121.451 119.914 -0.009 0.000 2.626 79 V HA -0.007 4.109 4.120 -0.007 0.000 0.252 79 V C 2.328 178.427 176.094 0.007 0.000 1.067 79 V CA 1.826 64.142 62.300 0.027 0.000 1.081 79 V CB -1.481 30.412 31.823 0.116 0.000 0.686 79 V HN 0.649 nan 8.190 nan 0.000 0.468 80 S N 0.605 116.283 115.700 -0.037 0.000 2.442 80 S HA -0.123 4.343 4.470 -0.007 0.000 0.236 80 S C 1.758 176.289 174.600 -0.114 0.000 1.007 80 S CA 1.319 59.489 58.200 -0.050 0.000 0.965 80 S CB -0.607 62.568 63.200 -0.042 0.000 0.773 80 S HN 0.738 nan 8.310 nan 0.000 0.504 81 K N 0.594 120.845 120.400 -0.247 0.000 2.404 81 K HA 0.295 4.611 4.320 -0.007 0.000 0.194 81 K C 1.216 177.630 176.600 -0.309 0.000 1.023 81 K CA 0.355 56.403 56.287 -0.397 0.000 1.094 81 K CB 0.012 32.002 32.500 -0.850 0.000 0.841 81 K HN 0.534 nan 8.250 nan 0.000 0.523 82 G N 0.983 109.719 108.800 -0.107 0.000 2.157 82 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.248 82 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.248 82 G C -0.237 174.800 174.900 0.229 0.000 0.979 82 G CA -0.155 44.996 45.100 0.085 0.000 0.650 82 G HN 0.145 nan 8.290 nan 0.000 0.529 83 Y N 1.221 121.518 120.300 -0.006 0.000 2.336 83 Y HA 0.648 5.194 4.550 -0.007 0.000 0.331 83 Y C 1.094 176.746 175.900 -0.414 0.000 1.211 83 Y CA -1.265 56.758 58.100 -0.129 0.000 1.346 83 Y CB 1.005 39.394 38.460 -0.119 0.000 1.271 83 Y HN 0.139 nan 8.280 nan 0.000 0.538 84 S N 4.686 120.089 115.700 -0.495 0.000 2.549 84 S HA 0.309 4.775 4.470 -0.007 0.000 0.279 84 S C -2.428 171.712 174.600 -0.768 0.000 1.321 84 S CA -1.245 56.208 58.200 -1.245 0.000 1.054 84 S CB 0.173 62.923 63.200 -0.751 0.000 0.899 84 S HN 0.352 nan 8.310 nan 0.000 0.497 85 P HA 0.248 nan 4.420 nan 0.000 0.276 85 P C -0.681 176.524 177.300 -0.158 0.000 1.244 85 P CA -0.459 62.485 63.100 -0.260 0.000 0.801 85 P CB 0.215 31.823 31.700 -0.153 0.000 1.006 86 F N 0.422 120.320 119.950 -0.087 0.000 2.471 86 F HA 0.141 4.664 4.527 -0.007 0.000 0.353 86 F C 1.878 177.584 175.800 -0.157 0.000 1.113 86 F CA 0.517 58.438 58.000 -0.132 0.000 1.262 86 F CB 0.048 38.993 39.000 -0.091 0.000 1.146 86 F HN 0.253 nan 8.300 nan 0.000 0.578 87 T N 1.266 115.675 114.554 -0.242 0.000 2.816 87 T HA 0.429 4.775 4.350 -0.007 0.000 0.282 87 T C -2.544 172.112 174.700 -0.074 0.000 0.993 87 T CA -2.056 59.813 62.100 -0.386 0.000 0.994 87 T CB 0.904 69.389 68.868 -0.639 0.000 1.025 87 T HN 0.186 nan 8.240 nan 0.000 0.529 88 P HA 0.119 nan 4.420 nan 0.000 0.266 88 P C 0.801 178.086 177.300 -0.025 0.000 1.193 88 P CA -0.350 62.745 63.100 -0.009 0.000 0.770 88 P CB 0.487 32.190 31.700 0.005 0.000 0.836 89 K N 3.279 123.672 120.400 -0.012 0.000 2.089 89 K HA -0.276 4.040 4.320 -0.007 0.000 0.210 89 K C 1.294 177.883 176.600 -0.017 0.000 1.048 89 K CA 2.217 58.497 56.287 -0.012 0.000 0.926 89 K CB -0.344 32.148 32.500 -0.014 0.000 0.714 89 K HN 0.498 nan 8.250 nan 0.000 0.448 90 N N 0.015 118.705 118.700 -0.016 0.000 2.550 90 N HA -0.135 4.601 4.740 -0.007 0.000 0.186 90 N C 0.794 176.291 175.510 -0.021 0.000 1.110 90 N CA 0.916 53.958 53.050 -0.014 0.000 0.912 90 N CB 0.141 38.624 38.487 -0.007 0.000 0.968 90 N HN 0.282 nan 8.380 nan 0.000 0.448 91 Q N -0.281 119.496 119.800 -0.038 0.000 2.217 91 Q HA 0.195 4.531 4.340 -0.007 0.000 0.217 91 Q C -0.225 175.732 176.000 -0.072 0.000 0.844 91 Q CA 0.055 55.825 55.803 -0.056 0.000 0.957 91 Q CB 0.640 29.326 28.738 -0.087 0.000 1.127 91 Q HN 0.633 nan 8.270 nan 0.000 0.503 92 Q N 0.274 120.041 119.800 -0.056 0.000 2.312 92 Q HA 0.414 4.750 4.340 -0.007 0.000 0.236 92 Q C -0.597 175.387 176.000 -0.027 0.000 0.965 92 Q CA -0.214 55.560 55.803 -0.050 0.000 0.894 92 Q CB 1.805 30.528 28.738 -0.025 0.000 1.225 92 Q HN -0.153 nan 8.270 nan 0.000 0.478 93 V N 1.980 121.880 119.914 -0.023 0.000 2.419 93 V HA 0.434 4.550 4.120 -0.007 0.000 0.287 93 V C 0.607 176.696 176.094 -0.008 0.000 1.017 93 V CA 0.239 62.534 62.300 -0.008 0.000 0.844 93 V CB 0.491 32.316 31.823 0.003 0.000 1.011 93 V HN 1.088 nan 8.190 nan 0.000 0.429 94 G N 4.867 113.664 108.800 -0.005 0.000 2.611 94 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.301 94 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.301 94 G C 1.035 175.932 174.900 -0.005 0.000 1.233 94 G CA 0.538 45.636 45.100 -0.004 0.000 0.993 94 G HN 1.501 nan 8.290 nan 0.000 0.553 95 G N 0.098 108.893 108.800 -0.009 0.000 2.920 95 G HA2 0.343 4.299 3.960 -0.007 0.000 0.208 95 G HA3 0.343 4.299 3.960 -0.007 0.000 0.208 95 G C 0.816 175.695 174.900 -0.035 0.000 1.159 95 G CA 0.662 45.755 45.100 -0.013 0.000 0.784 95 G HN 0.654 nan 8.290 nan 0.000 0.535 96 R N 0.772 121.249 120.500 -0.039 0.000 2.235 96 R HA 0.350 4.686 4.340 -0.007 0.000 0.338 96 R C 0.412 176.658 176.300 -0.090 0.000 1.087 96 R CA -0.079 55.981 56.100 -0.067 0.000 0.948 96 R CB 0.696 30.972 30.300 -0.039 0.000 1.099 96 R HN 0.103 nan 8.270 nan 0.000 0.483 97 K N 1.066 121.377 120.400 -0.149 0.000 2.402 97 K HA 0.100 4.416 4.320 -0.007 0.000 0.204 97 K C 0.323 176.729 176.600 -0.322 0.000 1.056 97 K CA 0.078 56.280 56.287 -0.141 0.000 1.069 97 K CB 1.178 33.704 32.500 0.044 0.000 0.888 97 K HN 0.346 nan 8.250 nan 0.000 0.546 98 V N -2.187 117.476 119.914 -0.417 0.000 3.046 98 V HA 0.466 4.582 4.120 -0.007 0.000 0.316 98 V C -0.435 175.436 176.094 -0.372 0.000 1.104 98 V CA -1.325 60.671 62.300 -0.506 0.000 1.006 98 V CB 0.717 32.182 31.823 -0.598 0.000 1.058 98 V HN -0.009 nan 8.190 nan 0.000 0.440 99 Y N 0.789 120.943 120.300 -0.243 0.000 2.597 99 Y HA 0.328 4.874 4.550 -0.007 0.000 0.336 99 Y C 0.926 176.835 175.900 0.016 0.000 1.216 99 Y CA 0.598 58.652 58.100 -0.076 0.000 1.463 99 Y CB 0.277 38.721 38.460 -0.026 0.000 1.303 99 Y HN 0.673 nan 8.280 nan 0.000 0.576 100 E N 3.174 123.492 120.200 0.196 0.000 2.195 100 E HA 0.446 4.792 4.350 -0.007 0.000 0.271 100 E C -1.211 175.425 176.600 0.060 0.000 0.923 100 E CA -0.828 55.608 56.400 0.059 0.000 0.790 100 E CB 1.669 31.357 29.700 -0.020 0.000 1.155 100 E HN 0.446 nan 8.360 nan 0.000 0.402 101 L N 3.875 125.070 121.223 -0.046 0.000 2.264 101 L HA 0.394 4.730 4.340 -0.007 0.000 0.289 101 L C -0.107 176.603 176.870 -0.266 0.000 1.044 101 L CA -0.471 54.367 54.840 -0.003 0.000 0.807 101 L CB 0.332 42.479 42.059 0.148 0.000 1.192 101 L HN 0.410 nan 8.230 nan 0.000 0.425 102 H N 1.015 120.080 119.070 -0.008 0.000 2.797 102 H HA 0.398 4.951 4.556 -0.005 0.000 0.372 102 H C -0.958 174.229 175.328 -0.235 0.000 1.168 102 H CA -0.817 55.171 56.048 -0.100 0.000 1.163 102 H CB 1.976 31.736 29.762 -0.003 0.000 1.778 102 H HN 0.502 nan 8.280 nan 0.000 0.551 103 H N 0.556 119.669 119.070 0.073 0.000 2.527 103 H HA 0.003 4.555 4.556 -0.007 0.000 0.321 103 H C 0.739 176.097 175.328 0.050 0.000 1.087 103 H CA -0.162 55.882 56.048 -0.005 0.000 1.337 103 H CB 1.281 30.965 29.762 -0.130 0.000 1.440 103 H HN 0.628 nan 8.280 nan 0.000 0.490 104 D N 2.265 122.739 120.400 0.124 0.000 2.085 104 D HA -0.118 4.518 4.640 -0.007 0.000 0.199 104 D C 0.362 176.710 176.300 0.080 0.000 0.981 104 D CA 0.950 55.007 54.000 0.095 0.000 0.834 104 D CB 0.276 41.120 40.800 0.073 0.000 0.992 104 D HN 0.388 nan 8.370 nan 0.000 0.457 105 K N 0.520 120.962 120.400 0.069 0.000 2.285 105 K HA 0.250 4.566 4.320 -0.007 0.000 0.286 105 K C -2.519 174.103 176.600 0.036 0.000 1.072 105 K CA -1.820 54.492 56.287 0.042 0.000 0.913 105 K CB 1.235 33.750 32.500 0.025 0.000 1.067 105 K HN -0.054 nan 8.250 nan 0.000 0.479 106 P HA -0.036 nan 4.420 nan 0.000 0.266 106 P C 0.520 177.777 177.300 -0.070 0.000 1.195 106 P CA 0.156 63.252 63.100 -0.007 0.000 0.768 106 P CB 0.523 32.224 31.700 0.002 0.000 0.838 107 I N 1.518 121.993 120.570 -0.160 0.000 2.264 107 I HA -0.291 3.875 4.170 -0.007 0.000 0.248 107 I C 2.142 178.189 176.117 -0.116 0.000 1.111 107 I CA 2.150 63.328 61.300 -0.204 0.000 1.382 107 I CB -0.634 37.172 38.000 -0.324 0.000 1.060 107 I HN 0.407 nan 8.210 nan 0.000 0.418 108 S N -0.161 115.488 115.700 -0.086 0.000 2.469 108 S HA -0.147 4.319 4.470 -0.007 0.000 0.238 108 S C 1.648 176.226 174.600 -0.037 0.000 0.998 108 S CA 0.801 58.969 58.200 -0.054 0.000 0.957 108 S CB -0.109 63.068 63.200 -0.038 0.000 0.764 108 S HN 0.454 nan 8.310 nan 0.000 0.514 109 Q N 0.149 119.928 119.800 -0.035 0.000 2.172 109 Q HA 0.331 4.667 4.340 -0.007 0.000 0.217 109 Q C 1.012 176.999 176.000 -0.023 0.000 0.832 109 Q CA 0.510 56.299 55.803 -0.022 0.000 1.010 109 Q CB 0.759 29.489 28.738 -0.013 0.000 1.133 109 Q HN 0.760 nan 8.270 nan 0.000 0.489 110 G N -0.098 108.681 108.800 -0.034 0.000 2.179 110 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.220 110 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.220 110 G C 0.458 175.338 174.900 -0.033 0.000 0.990 110 G CA -0.298 44.784 45.100 -0.029 0.000 0.646 110 G HN 0.488 nan 8.290 nan 0.000 0.517 111 G N 0.027 108.798 108.800 -0.047 0.000 2.432 111 G HA2 0.520 4.476 3.960 -0.007 0.000 0.257 111 G HA3 0.520 4.476 3.960 -0.007 0.000 0.257 111 G C 0.010 174.859 174.900 -0.085 0.000 1.238 111 G CA -0.086 44.988 45.100 -0.044 0.000 0.838 111 G HN 0.445 nan 8.290 nan 0.000 0.547 112 E N 0.527 120.699 120.200 -0.047 0.000 2.319 112 E HA 0.189 4.535 4.350 -0.007 0.000 0.268 112 E C 0.981 177.505 176.600 -0.125 0.000 1.050 112 E CA -0.808 55.556 56.400 -0.060 0.000 0.878 112 E CB 1.949 31.651 29.700 0.004 0.000 1.066 112 E HN 0.180 nan 8.360 nan 0.000 0.406 113 V N 1.763 121.549 119.914 -0.214 0.000 2.346 113 V HA -0.211 3.905 4.120 -0.007 0.000 0.244 113 V C 0.831 176.724 176.094 -0.335 0.000 1.037 113 V CA 1.509 63.531 62.300 -0.463 0.000 1.029 113 V CB -0.377 31.063 31.823 -0.637 0.000 0.663 113 V HN 0.673 nan 8.190 nan 0.000 0.454 114 Y N -0.924 119.347 120.300 -0.048 0.000 2.584 114 Y HA 0.352 4.899 4.550 -0.006 0.000 0.254 114 Y C 0.596 176.382 175.900 -0.188 0.000 1.177 114 Y CA -0.991 56.965 58.100 -0.239 0.000 1.216 114 Y CB 0.226 38.586 38.460 -0.168 0.000 1.172 114 Y HN 0.161 nan 8.280 nan 0.000 0.529 115 D N 0.994 121.411 120.400 0.028 0.000 2.359 115 D HA 0.047 4.683 4.640 -0.007 0.000 0.250 115 D C 1.012 177.325 176.300 0.021 0.000 1.264 115 D CA 0.274 54.296 54.000 0.037 0.000 0.911 115 D CB 0.653 41.479 40.800 0.044 0.000 1.056 115 D HN 0.295 nan 8.370 nan 0.000 0.499 116 M N 1.831 121.451 119.600 0.035 0.000 2.446 116 M HA -0.106 4.370 4.480 -0.007 0.000 0.263 116 M C 0.606 176.941 176.300 0.059 0.000 1.066 116 M CA 0.829 56.170 55.300 0.068 0.000 1.087 116 M CB 0.157 32.827 32.600 0.116 0.000 1.406 116 M HN 0.290 nan 8.290 nan 0.000 0.459 117 D N -0.153 120.275 120.400 0.048 0.000 2.355 117 D HA -0.044 4.592 4.640 -0.007 0.000 0.218 117 D C 1.001 177.329 176.300 0.046 0.000 1.004 117 D CA 0.770 54.796 54.000 0.044 0.000 0.880 117 D CB -0.250 40.572 40.800 0.037 0.000 0.911 117 D HN 0.304 nan 8.370 nan 0.000 0.528 118 N N 0.072 118.801 118.700 0.048 0.000 2.214 118 N HA 0.130 4.866 4.740 -0.007 0.000 0.214 118 N C -0.477 175.055 175.510 0.036 0.000 1.132 118 N CA 0.003 53.088 53.050 0.057 0.000 0.856 118 N CB 0.493 39.028 38.487 0.080 0.000 1.020 118 N HN 0.015 nan 8.380 nan 0.000 0.509 119 I N 0.829 121.410 120.570 0.018 0.000 2.493 119 I HA 0.454 4.620 4.170 -0.007 0.000 0.298 119 I C -0.242 175.906 176.117 0.052 0.000 0.998 119 I CA -0.960 60.325 61.300 -0.025 0.000 1.137 119 I CB 1.476 39.486 38.000 0.015 0.000 1.310 119 I HN -0.163 nan 8.210 nan 0.000 0.445 120 R N 4.380 124.923 120.500 0.072 0.000 2.744 120 R HA 0.599 4.935 4.340 -0.007 0.000 0.279 120 R C -1.333 175.058 176.300 0.150 0.000 0.977 120 R CA -0.992 55.183 56.100 0.125 0.000 0.906 120 R CB 2.109 32.491 30.300 0.136 0.000 1.197 120 R HN 0.273 nan 8.270 nan 0.000 0.463 121 V N 2.253 122.262 119.914 0.158 0.000 2.350 121 V HA 0.430 4.546 4.120 -0.007 0.000 0.276 121 V C 0.394 176.595 176.094 0.178 0.000 1.028 121 V CA -0.416 61.981 62.300 0.162 0.000 0.860 121 V CB 1.228 33.104 31.823 0.088 0.000 0.990 121 V HN 0.950 nan 8.190 nan 0.000 0.453 122 T N 0.526 115.235 114.554 0.257 0.000 2.916 122 T HA 0.623 4.969 4.350 -0.007 0.000 0.292 122 T C 0.059 174.903 174.700 0.240 0.000 1.055 122 T CA -0.525 61.721 62.100 0.243 0.000 1.009 122 T CB 1.774 70.799 68.868 0.261 0.000 1.118 122 T HN 0.696 nan 8.240 nan 0.000 0.497 123 T N -0.325 114.318 114.554 0.148 0.000 2.860 123 T HA 0.314 4.660 4.350 -0.007 0.000 0.299 123 T C -1.777 172.947 174.700 0.040 0.000 1.045 123 T CA -1.287 60.801 62.100 -0.019 0.000 1.071 123 T CB 0.084 68.907 68.868 -0.076 0.000 0.985 123 T HN 0.323 nan 8.240 nan 0.000 0.537 124 P HA -0.111 nan 4.420 nan 0.000 0.216 124 P C 1.575 178.911 177.300 0.061 0.000 1.153 124 P CA 1.177 64.303 63.100 0.042 0.000 0.858 124 P CB 0.072 31.759 31.700 -0.022 0.000 0.789 125 K N -0.297 120.112 120.400 0.016 0.000 2.026 125 K HA -0.200 4.116 4.320 -0.007 0.000 0.208 125 K C 2.326 178.942 176.600 0.026 0.000 1.048 125 K CA 1.353 57.649 56.287 0.015 0.000 0.929 125 K CB -0.214 32.284 32.500 -0.003 0.000 0.713 125 K HN -0.220 nan 8.250 nan 0.000 0.439 126 R N 0.510 121.034 120.500 0.040 0.000 2.092 126 R HA -0.138 4.198 4.340 -0.007 0.000 0.231 126 R C 2.352 178.675 176.300 0.037 0.000 1.119 126 R CA 1.824 57.949 56.100 0.040 0.000 0.970 126 R CB -0.802 29.533 30.300 0.059 0.000 0.864 126 R HN 0.466 nan 8.270 nan 0.000 0.440 127 H N -0.182 118.877 119.070 -0.018 0.000 2.353 127 H HA -0.083 4.470 4.556 -0.005 0.000 0.300 127 H C 1.840 177.129 175.328 -0.065 0.000 1.090 127 H CA 2.118 58.108 56.048 -0.096 0.000 1.327 127 H CB 0.032 29.681 29.762 -0.188 0.000 1.383 127 H HN 0.249 nan 8.280 nan 0.000 0.508 128 I N 0.849 121.371 120.570 -0.080 0.000 2.315 128 I HA -0.224 3.942 4.170 -0.007 0.000 0.248 128 I C 2.092 178.171 176.117 -0.063 0.000 1.117 128 I CA 1.115 62.368 61.300 -0.079 0.000 1.404 128 I CB -0.160 37.849 38.000 0.015 0.000 1.071 128 I HN 0.186 nan 8.210 nan 0.000 0.419 129 D N 0.774 121.142 120.400 -0.053 0.000 2.117 129 D HA -0.102 4.534 4.640 -0.007 0.000 0.198 129 D C 2.281 178.538 176.300 -0.071 0.000 0.982 129 D CA 1.298 55.271 54.000 -0.044 0.000 0.828 129 D CB -0.078 40.707 40.800 -0.025 0.000 0.967 129 D HN 0.297 nan 8.370 nan 0.000 0.464 130 I N 0.163 120.672 120.570 -0.101 0.000 2.179 130 I HA -0.284 3.882 4.170 -0.007 0.000 0.242 130 I C 2.378 178.411 176.117 -0.140 0.000 1.088 130 I CA 1.086 62.319 61.300 -0.111 0.000 1.357 130 I CB -0.213 37.718 38.000 -0.113 0.000 1.051 130 I HN 0.065 nan 8.210 nan 0.000 0.409 131 H N 1.351 120.230 119.070 -0.319 0.000 2.387 131 H HA -0.096 4.458 4.556 -0.003 0.000 0.299 131 H C 2.232 177.469 175.328 -0.151 0.000 1.090 131 H CA 1.685 57.567 56.048 -0.277 0.000 1.332 131 H CB 0.041 29.573 29.762 -0.384 0.000 1.386 131 H HN 0.098 nan 8.280 nan 0.000 0.516 132 R N -0.725 119.679 120.500 -0.160 0.000 2.235 132 R HA 0.029 4.365 4.340 -0.007 0.000 0.213 132 R C 2.100 178.302 176.300 -0.163 0.000 1.059 132 R CA 0.745 56.748 56.100 -0.163 0.000 0.997 132 R CB 0.105 30.375 30.300 -0.049 0.000 0.884 132 R HN 0.426 nan 8.270 nan 0.000 0.462 133 G N 0.578 109.290 108.800 -0.147 0.000 2.939 133 G HA2 -0.036 3.920 3.960 -0.007 0.000 0.210 133 G HA3 -0.036 3.920 3.960 -0.007 0.000 0.210 133 G C 0.389 175.216 174.900 -0.122 0.000 1.160 133 G CA -0.186 44.848 45.100 -0.109 0.000 0.770 133 G HN 0.002 nan 8.290 nan 0.000 0.543 134 K N 0.000 120.291 120.400 -0.181 0.000 2.780 134 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 134 K CA 0.000 56.192 56.287 -0.158 0.000 0.838 134 K CB 0.000 32.381 32.500 -0.199 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543