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 1y4g_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPGTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 2 H N 3.202 122.247 119.070 -0.042 0.000 5.055 2 H HA 0.091 4.648 4.556 0.002 0.000 0.163 2 H C -1.121 174.180 175.328 -0.045 0.000 0.878 2 H CA 0.846 56.870 56.048 -0.039 0.000 1.395 2 H CB -0.091 29.653 29.762 -0.030 0.000 1.592 2 H HN 0.490 nan 8.280 nan 0.000 0.926 3 L N 2.968 124.065 121.223 -0.211 0.000 2.295 3 L HA 0.159 4.500 4.340 0.002 0.000 0.285 3 L C 0.840 177.546 176.870 -0.275 0.000 1.035 3 L CA -0.552 54.160 54.840 -0.213 0.000 0.806 3 L CB 1.841 43.808 42.059 -0.152 0.000 1.214 3 L HN 0.280 nan 8.230 nan 0.000 0.426 4 T N 4.107 118.513 114.554 -0.246 0.000 2.913 4 T HA 0.120 4.471 4.350 0.002 0.000 0.297 4 T C -1.628 172.988 174.700 -0.139 0.000 1.029 4 T CA -1.032 60.946 62.100 -0.203 0.000 1.104 4 T CB 1.519 70.296 68.868 -0.153 0.000 0.964 4 T HN 0.401 nan 8.240 nan 0.000 0.532 5 P HA -0.173 nan 4.420 nan 0.000 0.215 5 P C 1.567 178.823 177.300 -0.075 0.000 1.157 5 P CA 1.056 64.105 63.100 -0.086 0.000 0.874 5 P CB 0.137 31.797 31.700 -0.068 0.000 0.790 6 E N 0.139 120.298 120.200 -0.068 0.000 2.204 6 E HA -0.191 4.160 4.350 0.002 0.000 0.194 6 E C 1.660 178.220 176.600 -0.067 0.000 0.989 6 E CA 1.185 57.551 56.400 -0.056 0.000 0.824 6 E CB -0.887 28.786 29.700 -0.045 0.000 0.756 6 E HN 0.449 nan 8.360 nan 0.000 0.477 7 E N 1.188 121.336 120.200 -0.087 0.000 2.086 7 E HA -0.046 4.305 4.350 0.002 0.000 0.190 7 E C 1.991 178.516 176.600 -0.125 0.000 0.975 7 E CA 0.592 56.930 56.400 -0.104 0.000 0.813 7 E CB 0.044 29.675 29.700 -0.115 0.000 0.768 7 E HN 0.204 nan 8.360 nan 0.000 0.457 8 K N 0.686 121.013 120.400 -0.121 0.000 2.057 8 K HA -0.111 4.210 4.320 0.002 0.000 0.207 8 K C 2.359 178.900 176.600 -0.099 0.000 1.049 8 K CA 1.312 57.523 56.287 -0.126 0.000 0.931 8 K CB -0.200 32.232 32.500 -0.113 0.000 0.714 8 K HN -0.073 nan 8.250 nan 0.000 0.440 9 S N 0.582 116.239 115.700 -0.072 0.000 2.368 9 S HA -0.116 4.355 4.470 0.002 0.000 0.224 9 S C 2.087 176.670 174.600 -0.028 0.000 1.029 9 S CA 1.132 59.306 58.200 -0.043 0.000 0.988 9 S CB -0.213 62.966 63.200 -0.035 0.000 0.838 9 S HN 0.357 nan 8.310 nan 0.000 0.462 10 A N 0.736 123.532 122.820 -0.040 0.000 1.933 10 A HA 0.034 4.355 4.320 0.002 0.000 0.218 10 A C 2.318 179.911 177.584 0.016 0.000 1.175 10 A CA 1.662 53.692 52.037 -0.012 0.000 0.628 10 A CB -0.927 18.057 19.000 -0.027 0.000 0.814 10 A HN 0.452 nan 8.150 nan 0.000 0.444 11 V N -0.567 119.290 119.914 -0.095 0.000 2.244 11 V HA -0.217 3.904 4.120 0.002 0.000 0.244 11 V C 2.758 178.891 176.094 0.065 0.000 1.042 11 V CA 2.507 64.684 62.300 -0.205 0.000 1.006 11 V CB -1.263 30.285 31.823 -0.459 0.000 0.641 11 V HN 0.576 nan 8.190 nan 0.000 0.446 12 T N 0.389 114.956 114.554 0.021 0.000 2.684 12 T HA -0.207 4.144 4.350 0.002 0.000 0.267 12 T C 2.031 176.824 174.700 0.154 0.000 1.036 12 T CA 1.778 63.935 62.100 0.094 0.000 1.148 12 T CB -0.476 68.405 68.868 0.022 0.000 0.863 12 T HN 0.568 nan 8.240 nan 0.000 0.436 13 A N 1.018 123.898 122.820 0.100 0.000 1.877 13 A HA -0.029 4.293 4.320 0.002 0.000 0.216 13 A C 2.259 179.900 177.584 0.094 0.000 1.186 13 A CA 1.440 53.527 52.037 0.084 0.000 0.620 13 A CB -0.875 18.154 19.000 0.048 0.000 0.822 13 A HN 0.425 nan 8.150 nan 0.000 0.443 14 L N -1.363 119.927 121.223 0.111 0.000 2.093 14 L HA -0.114 4.227 4.340 0.002 0.000 0.208 14 L C 2.290 179.196 176.870 0.060 0.000 1.085 14 L CA 1.655 56.486 54.840 -0.016 0.000 0.755 14 L CB -0.415 41.644 42.059 -0.001 0.000 0.904 14 L HN 0.690 nan 8.230 nan 0.000 0.435 15 W N 0.206 121.564 121.300 0.097 0.000 2.402 15 W HA -0.114 4.547 4.660 0.002 0.000 0.286 15 W C 1.910 178.494 176.519 0.109 0.000 1.221 15 W CA 1.150 58.582 57.345 0.145 0.000 1.257 15 W CB -0.277 29.304 29.460 0.202 0.000 1.120 15 W HN 0.382 nan 8.180 nan 0.000 0.551 16 G N 0.649 109.554 108.800 0.176 0.000 2.498 16 G HA2 -0.268 3.693 3.960 0.002 0.000 0.219 16 G HA3 -0.268 3.693 3.960 0.002 0.000 0.219 16 G C 1.434 176.345 174.900 0.018 0.000 1.119 16 G CA 0.595 45.746 45.100 0.086 0.000 0.766 16 G HN 0.260 nan 8.290 nan 0.000 0.552 17 K N -0.215 120.198 120.400 0.021 0.000 2.374 17 K HA 0.234 4.555 4.320 0.002 0.000 0.196 17 K C -0.014 176.643 176.600 0.094 0.000 1.023 17 K CA -0.288 56.054 56.287 0.092 0.000 1.103 17 K CB 1.189 33.820 32.500 0.218 0.000 0.848 17 K HN 0.108 nan 8.250 nan 0.000 0.528 18 V N 2.964 122.804 119.914 -0.124 0.000 2.530 18 V HA 0.008 4.129 4.120 0.002 0.000 0.282 18 V C 0.280 176.207 176.094 -0.278 0.000 1.048 18 V CA -0.740 61.399 62.300 -0.268 0.000 0.997 18 V CB 0.929 32.257 31.823 -0.826 0.000 0.987 18 V HN 0.257 nan 8.190 nan 0.000 0.477 19 N N 4.767 123.342 118.700 -0.209 0.000 2.415 19 N HA 0.081 4.823 4.740 0.002 0.000 0.250 19 N C 0.795 176.188 175.510 -0.196 0.000 1.127 19 N CA 0.087 53.041 53.050 -0.160 0.000 0.945 19 N CB 1.561 39.985 38.487 -0.104 0.000 1.196 19 N HN 0.411 nan 8.380 nan 0.000 0.499 20 V N 3.555 123.369 119.914 -0.167 0.000 2.407 20 V HA -0.242 3.879 4.120 0.002 0.000 0.248 20 V C 1.362 177.417 176.094 -0.066 0.000 1.055 20 V CA 1.716 63.948 62.300 -0.113 0.000 1.049 20 V CB -0.401 31.417 31.823 -0.008 0.000 0.662 20 V HN 0.577 nan 8.190 nan 0.000 0.455 21 D N -0.085 120.285 120.400 -0.050 0.000 2.104 21 D HA -0.176 4.465 4.640 0.002 0.000 0.194 21 D C 2.265 178.534 176.300 -0.052 0.000 0.994 21 D CA 1.584 55.563 54.000 -0.035 0.000 0.830 21 D CB -0.163 40.621 40.800 -0.026 0.000 0.959 21 D HN 0.554 nan 8.370 nan 0.000 0.452 22 E N -0.016 120.141 120.200 -0.072 0.000 2.046 22 E HA -0.078 4.273 4.350 0.002 0.000 0.190 22 E C 2.285 178.815 176.600 -0.116 0.000 0.982 22 E CA 0.536 56.895 56.400 -0.068 0.000 0.800 22 E CB 0.049 29.729 29.700 -0.033 0.000 0.756 22 E HN 0.097 nan 8.360 nan 0.000 0.449 23 V N 1.130 120.920 119.914 -0.206 0.000 2.358 23 V HA -0.176 3.945 4.120 0.002 0.000 0.246 23 V C 2.351 178.358 176.094 -0.146 0.000 1.047 23 V CA 1.975 64.117 62.300 -0.264 0.000 1.035 23 V CB -0.929 30.682 31.823 -0.353 0.000 0.658 23 V HN 0.388 nan 8.190 nan 0.000 0.452 24 G N 0.195 108.937 108.800 -0.096 0.000 2.459 24 G HA2 -0.187 3.774 3.960 0.002 0.000 0.217 24 G HA3 -0.187 3.774 3.960 0.002 0.000 0.217 24 G C 1.668 176.530 174.900 -0.064 0.000 1.183 24 G CA 0.992 46.056 45.100 -0.060 0.000 0.776 24 G HN 0.572 nan 8.290 nan 0.000 0.552 25 G N 0.170 108.936 108.800 -0.055 0.000 2.446 25 G HA2 -0.211 3.750 3.960 0.002 0.000 0.217 25 G HA3 -0.211 3.750 3.960 0.002 0.000 0.217 25 G C 1.609 176.477 174.900 -0.052 0.000 1.168 25 G CA 1.230 46.303 45.100 -0.046 0.000 0.771 25 G HN 0.515 nan 8.290 nan 0.000 0.551 26 E N 0.170 120.331 120.200 -0.065 0.000 2.107 26 E HA 0.019 4.370 4.350 0.002 0.000 0.191 26 E C 2.871 179.430 176.600 -0.068 0.000 0.982 26 E CA 0.695 57.053 56.400 -0.069 0.000 0.809 26 E CB -0.123 29.533 29.700 -0.073 0.000 0.756 26 E HN 0.367 nan 8.360 nan 0.000 0.459 27 A N 0.917 123.691 122.820 -0.077 0.000 1.898 27 A HA -0.154 4.168 4.320 0.002 0.000 0.216 27 A C 2.085 179.650 177.584 -0.033 0.000 1.181 27 A CA 0.978 52.979 52.037 -0.061 0.000 0.620 27 A CB -0.518 18.432 19.000 -0.084 0.000 0.819 27 A HN 0.315 nan 8.150 nan 0.000 0.442 28 L N -0.069 121.126 121.223 -0.046 0.000 2.093 28 L HA 0.055 4.396 4.340 0.002 0.000 0.208 28 L C 2.395 179.248 176.870 -0.029 0.000 1.085 28 L CA 2.011 56.825 54.840 -0.042 0.000 0.755 28 L CB -0.864 41.144 42.059 -0.085 0.000 0.904 28 L HN 0.311 nan 8.230 nan 0.000 0.435 29 G N -0.744 108.038 108.800 -0.030 0.000 2.433 29 G HA2 -0.278 3.683 3.960 0.002 0.000 0.216 29 G HA3 -0.278 3.683 3.960 0.002 0.000 0.216 29 G C 1.745 176.642 174.900 -0.005 0.000 1.186 29 G CA 0.800 45.889 45.100 -0.018 0.000 0.779 29 G HN 0.350 nan 8.290 nan 0.000 0.543 30 R N -0.561 119.932 120.500 -0.012 0.000 2.105 30 R HA -0.047 4.294 4.340 0.002 0.000 0.239 30 R C 2.504 178.826 176.300 0.036 0.000 1.135 30 R CA 1.166 57.262 56.100 -0.006 0.000 0.967 30 R CB -0.506 29.784 30.300 -0.018 0.000 0.861 30 R HN 0.371 nan 8.270 nan 0.000 0.442 31 L N 1.044 122.317 121.223 0.083 0.000 2.012 31 L HA -0.169 4.172 4.340 0.002 0.000 0.210 31 L C 1.891 178.874 176.870 0.188 0.000 1.073 31 L CA 1.721 56.675 54.840 0.189 0.000 0.748 31 L CB -0.292 41.871 42.059 0.173 0.000 0.891 31 L HN 0.148 nan 8.230 nan 0.000 0.431 32 L N -1.929 119.367 121.223 0.121 0.000 2.201 32 L HA -0.151 4.190 4.340 0.002 0.000 0.212 32 L C 2.253 179.166 176.870 0.072 0.000 1.105 32 L CA 0.590 55.502 54.840 0.120 0.000 0.775 32 L CB -0.497 41.613 42.059 0.084 0.000 0.913 32 L HN 0.144 nan 8.230 nan 0.000 0.440 33 V N -1.270 118.660 119.914 0.026 0.000 2.379 33 V HA -0.128 3.994 4.120 0.002 0.000 0.243 33 V C 2.274 178.324 176.094 -0.072 0.000 1.035 33 V CA 0.968 63.260 62.300 -0.014 0.000 1.035 33 V CB 0.286 32.093 31.823 -0.026 0.000 0.673 33 V HN 0.132 nan 8.190 nan 0.000 0.457 34 V N -1.283 118.543 119.914 -0.147 0.000 2.548 34 V HA -0.120 4.001 4.120 0.002 0.000 0.249 34 V C 0.682 176.420 176.094 -0.594 0.000 1.055 34 V CA 1.364 63.420 62.300 -0.407 0.000 1.065 34 V CB -0.579 30.907 31.823 -0.562 0.000 0.681 34 V HN 0.617 nan 8.190 nan 0.000 0.462 35 Y N -0.808 119.517 120.300 0.040 0.000 2.748 35 Y HA 0.401 4.951 4.550 0.001 0.000 0.359 35 Y C -1.915 174.019 175.900 0.055 0.000 1.030 35 Y CA -2.820 55.307 58.100 0.045 0.000 1.169 35 Y CB 0.574 39.066 38.460 0.053 0.000 1.127 35 Y HN 0.155 nan 8.280 nan 0.000 0.644 36 P HA -0.144 nan 4.420 nan 0.000 0.221 36 P C 1.792 179.148 177.300 0.093 0.000 1.145 36 P CA 1.638 64.793 63.100 0.092 0.000 0.795 36 P CB 0.349 32.078 31.700 0.048 0.000 0.775 37 G N 0.122 108.982 108.800 0.101 0.000 2.450 37 G HA2 -0.289 3.672 3.960 0.002 0.000 0.220 37 G HA3 -0.289 3.672 3.960 0.002 0.000 0.220 37 G C 1.492 176.430 174.900 0.064 0.000 1.130 37 G CA 1.700 46.835 45.100 0.058 0.000 0.760 37 G HN 0.384 nan 8.290 nan 0.000 0.557 38 T N -1.478 113.179 114.554 0.172 0.000 3.007 38 T HA -0.078 4.273 4.350 0.002 0.000 0.270 38 T C 2.119 176.999 174.700 0.299 0.000 1.107 38 T CA 1.401 63.677 62.100 0.293 0.000 1.118 38 T CB -0.275 68.799 68.868 0.344 0.000 0.889 38 T HN 0.431 nan 8.240 nan 0.000 0.506 39 Q N 1.092 121.005 119.800 0.188 0.000 2.364 39 Q HA -0.101 4.240 4.340 0.002 0.000 0.209 39 Q C 2.526 178.529 176.000 0.005 0.000 0.977 39 Q CA 1.174 57.082 55.803 0.175 0.000 0.885 39 Q CB -0.341 28.462 28.738 0.108 0.000 0.941 39 Q HN 0.774 nan 8.270 nan 0.000 0.464 40 R N -0.112 120.277 120.500 -0.186 0.000 2.170 40 R HA -0.160 4.181 4.340 0.002 0.000 0.242 40 R C 0.974 176.939 176.300 -0.558 0.000 1.145 40 R CA 1.542 57.394 56.100 -0.413 0.000 0.984 40 R CB -0.422 29.514 30.300 -0.607 0.000 0.869 40 R HN 0.202 nan 8.270 nan 0.000 0.455 41 F N -0.548 119.202 119.950 -0.332 0.000 2.776 41 F HA 0.239 4.767 4.527 0.002 0.000 0.300 41 F C 0.516 175.841 175.800 -0.791 0.000 1.116 41 F CA 0.011 57.643 58.000 -0.613 0.000 1.375 41 F CB 0.349 38.797 39.000 -0.921 0.000 1.109 41 F HN -0.115 nan 8.300 nan 0.000 0.585 42 F N -0.188 119.688 119.950 -0.124 0.000 2.850 42 F HA 0.252 4.780 4.527 0.002 0.000 0.329 42 F C 1.471 177.137 175.800 -0.223 0.000 1.182 42 F CA -0.910 56.837 58.000 -0.420 0.000 1.270 42 F CB -0.509 38.143 39.000 -0.580 0.000 0.979 42 F HN -0.084 nan 8.300 nan 0.000 0.506 43 E N 0.093 120.296 120.200 0.005 0.000 2.118 43 E HA -0.191 4.160 4.350 0.002 0.000 0.195 43 E C 2.016 178.685 176.600 0.115 0.000 0.992 43 E CA 1.789 58.217 56.400 0.047 0.000 0.804 43 E CB -0.165 29.538 29.700 0.004 0.000 0.741 43 E HN 0.421 nan 8.360 nan 0.000 0.458 44 S N 0.006 115.799 115.700 0.156 0.000 2.607 44 S HA -0.003 4.468 4.470 0.002 0.000 0.224 44 S C 1.453 176.281 174.600 0.379 0.000 0.969 44 S CA -0.017 58.317 58.200 0.224 0.000 0.927 44 S CB -0.241 63.082 63.200 0.204 0.000 0.772 44 S HN 0.030 nan 8.310 nan 0.000 0.533 45 F N 2.752 122.765 119.950 0.105 0.000 2.661 45 F HA 0.388 4.916 4.527 0.002 0.000 0.298 45 F C 1.872 177.703 175.800 0.051 0.000 1.137 45 F CA -0.200 57.848 58.000 0.080 0.000 1.454 45 F CB -0.661 38.394 39.000 0.092 0.000 1.103 45 F HN 0.520 nan 8.300 nan 0.000 0.577 46 G N -0.280 108.658 108.800 0.231 0.000 2.341 46 G HA2 -0.169 3.792 3.960 0.002 0.000 0.196 46 G HA3 -0.169 3.792 3.960 0.002 0.000 0.196 46 G C -1.229 173.738 174.900 0.112 0.000 1.231 46 G CA -0.524 44.654 45.100 0.130 0.000 1.155 46 G HN 0.082 nan 8.290 nan 0.000 0.529 47 D N 0.756 121.203 120.400 0.079 0.000 2.348 47 D HA 0.544 5.185 4.640 0.002 0.000 0.253 47 D C 1.041 177.382 176.300 0.069 0.000 1.161 47 D CA 0.056 54.093 54.000 0.062 0.000 0.876 47 D CB 0.500 41.325 40.800 0.041 0.000 1.160 47 D HN 0.503 nan 8.370 nan 0.000 0.459 48 L N 2.808 124.071 121.223 0.065 0.000 3.431 48 L HA 0.106 4.447 4.340 0.002 0.000 0.316 48 L C 1.648 178.545 176.870 0.044 0.000 1.305 48 L CA -0.229 54.649 54.840 0.063 0.000 0.995 48 L CB 0.302 42.412 42.059 0.084 0.000 1.411 48 L HN 0.303 nan 8.230 nan 0.000 0.610 49 S N -1.157 114.563 115.700 0.034 0.000 2.383 49 S HA -0.050 4.421 4.470 0.002 0.000 0.227 49 S C 1.109 175.720 174.600 0.017 0.000 1.026 49 S CA 1.106 59.321 58.200 0.024 0.000 0.981 49 S CB -0.470 62.742 63.200 0.020 0.000 0.818 49 S HN 0.552 nan 8.310 nan 0.000 0.472 50 T N -2.411 112.153 114.554 0.016 0.000 2.916 50 T HA 0.570 4.922 4.350 0.002 0.000 0.292 50 T C -2.748 171.957 174.700 0.008 0.000 1.064 50 T CA -2.008 60.097 62.100 0.009 0.000 1.011 50 T CB 1.694 70.566 68.868 0.006 0.000 1.152 50 T HN -0.212 nan 8.240 nan 0.000 0.510 51 P HA -0.021 nan 4.420 nan 0.000 0.215 51 P C 0.636 177.934 177.300 -0.003 0.000 1.157 51 P CA 1.222 64.320 63.100 -0.004 0.000 0.868 51 P CB -0.128 31.566 31.700 -0.011 0.000 0.788 52 D N -0.535 119.863 120.400 -0.003 0.000 2.178 52 D HA -0.124 4.517 4.640 0.002 0.000 0.201 52 D C 2.016 178.317 176.300 0.001 0.000 0.980 52 D CA 1.383 55.380 54.000 -0.004 0.000 0.842 52 D CB -0.646 40.151 40.800 -0.005 0.000 0.948 52 D HN 0.085 nan 8.370 nan 0.000 0.472 53 A N 0.408 123.232 122.820 0.007 0.000 1.873 53 A HA -0.115 4.206 4.320 0.002 0.000 0.215 53 A C 2.366 179.961 177.584 0.020 0.000 1.186 53 A CA 1.002 53.047 52.037 0.014 0.000 0.616 53 A CB -0.817 18.195 19.000 0.020 0.000 0.823 53 A HN 0.134 nan 8.150 nan 0.000 0.442 54 V N 0.188 120.115 119.914 0.022 0.000 2.261 54 V HA -0.282 3.839 4.120 0.002 0.000 0.246 54 V C 2.673 178.775 176.094 0.014 0.000 1.047 54 V CA 2.051 64.368 62.300 0.028 0.000 1.015 54 V CB -0.704 31.134 31.823 0.026 0.000 0.642 54 V HN 0.501 nan 8.190 nan 0.000 0.446 55 M N 0.524 120.124 119.600 0.001 0.000 2.213 55 M HA -0.055 4.427 4.480 0.002 0.000 0.263 55 M C 2.136 178.429 176.300 -0.012 0.000 1.062 55 M CA 1.910 57.203 55.300 -0.011 0.000 1.105 55 M CB -1.695 30.893 32.600 -0.020 0.000 1.385 55 M HN 0.452 nan 8.290 nan 0.000 0.417 56 G N -0.174 108.621 108.800 -0.007 0.000 2.777 56 G HA2 -0.090 3.871 3.960 0.002 0.000 0.211 56 G HA3 -0.090 3.871 3.960 0.002 0.000 0.211 56 G C 0.740 175.634 174.900 -0.009 0.000 1.149 56 G CA -0.261 44.833 45.100 -0.010 0.000 0.785 56 G HN 0.413 nan 8.290 nan 0.000 0.536 57 N N 1.666 120.367 118.700 0.000 0.000 2.414 57 N HA 0.035 4.776 4.740 0.002 0.000 0.268 57 N C -1.054 174.437 175.510 -0.032 0.000 1.286 57 N CA -1.107 51.942 53.050 -0.002 0.000 0.896 57 N CB 1.921 40.430 38.487 0.036 0.000 1.093 57 N HN 0.030 nan 8.380 nan 0.000 0.480 58 P HA -0.112 nan 4.420 nan 0.000 0.218 58 P C 0.728 177.951 177.300 -0.128 0.000 1.149 58 P CA 1.231 64.288 63.100 -0.072 0.000 0.817 58 P CB 0.436 32.098 31.700 -0.064 0.000 0.785 59 K N -0.402 119.863 120.400 -0.225 0.000 2.217 59 K HA -0.005 4.316 4.320 0.002 0.000 0.202 59 K C 2.075 178.420 176.600 -0.425 0.000 1.051 59 K CA 0.679 56.674 56.287 -0.487 0.000 0.952 59 K CB -0.359 31.585 32.500 -0.927 0.000 0.736 59 K HN -0.001 nan 8.250 nan 0.000 0.453 60 V N 1.675 121.514 119.914 -0.124 0.000 2.307 60 V HA -0.231 3.890 4.120 0.002 0.000 0.245 60 V C 2.053 178.163 176.094 0.025 0.000 1.045 60 V CA 1.653 64.005 62.300 0.088 0.000 1.024 60 V CB -0.265 31.608 31.823 0.083 0.000 0.651 60 V HN 0.268 nan 8.190 nan 0.000 0.449 61 K N 0.077 120.467 120.400 -0.018 0.000 2.063 61 K HA -0.165 4.157 4.320 0.002 0.000 0.208 61 K C 2.265 178.860 176.600 -0.008 0.000 1.048 61 K CA 1.582 57.857 56.287 -0.019 0.000 0.928 61 K CB -0.400 32.083 32.500 -0.028 0.000 0.713 61 K HN 0.478 nan 8.250 nan 0.000 0.442 62 A N 0.671 123.480 122.820 -0.018 0.000 1.898 62 A HA -0.199 4.122 4.320 0.002 0.000 0.216 62 A C 1.934 179.572 177.584 0.090 0.000 1.181 62 A CA 1.664 53.706 52.037 0.009 0.000 0.620 62 A CB -0.667 18.314 19.000 -0.032 0.000 0.819 62 A HN 0.335 nan 8.150 nan 0.000 0.442 63 H N -0.079 118.992 119.070 0.002 0.000 2.423 63 H HA 0.020 4.577 4.556 0.002 0.000 0.297 63 H C 2.136 177.518 175.328 0.090 0.000 1.075 63 H CA 1.327 57.438 56.048 0.104 0.000 1.342 63 H CB -0.641 29.284 29.762 0.270 0.000 1.395 63 H HN 0.325 nan 8.280 nan 0.000 0.530 64 G N 0.474 109.254 108.800 -0.034 0.000 2.440 64 G HA2 -0.344 3.618 3.960 0.002 0.000 0.218 64 G HA3 -0.344 3.618 3.960 0.002 0.000 0.218 64 G C 1.765 176.638 174.900 -0.045 0.000 1.154 64 G CA 0.933 45.980 45.100 -0.089 0.000 0.767 64 G HN 0.499 nan 8.290 nan 0.000 0.552 65 K N 0.486 120.887 120.400 0.001 0.000 2.057 65 K HA -0.069 4.252 4.320 0.002 0.000 0.207 65 K C 2.384 179.022 176.600 0.063 0.000 1.049 65 K CA 1.623 57.929 56.287 0.031 0.000 0.931 65 K CB -0.203 32.317 32.500 0.033 0.000 0.714 65 K HN 0.259 nan 8.250 nan 0.000 0.440 66 K N 0.221 120.667 120.400 0.077 0.000 2.002 66 K HA -0.108 4.213 4.320 0.002 0.000 0.209 66 K C 1.901 178.561 176.600 0.099 0.000 1.048 66 K CA 1.585 57.944 56.287 0.119 0.000 0.930 66 K CB -0.109 32.519 32.500 0.214 0.000 0.714 66 K HN 0.015 nan 8.250 nan 0.000 0.438 67 V N 1.012 120.922 119.914 -0.006 0.000 2.255 67 V HA -0.254 3.867 4.120 0.002 0.000 0.247 67 V C 2.217 178.373 176.094 0.102 0.000 1.051 67 V CA 1.698 63.999 62.300 0.000 0.000 1.018 67 V CB -0.390 31.346 31.823 -0.144 0.000 0.641 67 V HN 0.308 nan 8.190 nan 0.000 0.445 68 L N 0.637 121.917 121.223 0.095 0.000 2.275 68 L HA -0.007 4.335 4.340 0.002 0.000 0.215 68 L C 2.321 179.383 176.870 0.320 0.000 1.119 68 L CA 1.867 56.832 54.840 0.208 0.000 0.790 68 L CB -0.975 41.176 42.059 0.154 0.000 0.919 68 L HN 0.341 nan 8.230 nan 0.000 0.443 69 G N -1.399 107.536 108.800 0.226 0.000 2.404 69 G HA2 -0.234 3.727 3.960 0.002 0.000 0.215 69 G HA3 -0.234 3.727 3.960 0.002 0.000 0.215 69 G C 1.645 176.688 174.900 0.239 0.000 1.174 69 G CA 0.623 45.858 45.100 0.224 0.000 0.780 69 G HN 0.494 nan 8.290 nan 0.000 0.537 70 A N 0.081 123.043 122.820 0.237 0.000 1.969 70 A HA 0.131 4.452 4.320 0.002 0.000 0.218 70 A C 2.129 179.926 177.584 0.354 0.000 1.169 70 A CA 1.350 53.545 52.037 0.263 0.000 0.635 70 A CB -0.472 18.701 19.000 0.287 0.000 0.810 70 A HN 0.380 nan 8.150 nan 0.000 0.445 71 F N 0.755 120.817 119.950 0.187 0.000 2.113 71 F HA -0.137 4.391 4.527 0.002 0.000 0.297 71 F C 2.643 178.477 175.800 0.057 0.000 1.103 71 F CA 1.811 59.890 58.000 0.132 0.000 1.248 71 F CB -0.338 38.686 39.000 0.041 0.000 0.999 71 F HN 0.199 nan 8.300 nan 0.000 0.475 72 S N 0.370 116.255 115.700 0.308 0.000 2.368 72 S HA -0.261 4.210 4.470 0.002 0.000 0.226 72 S C 1.598 176.221 174.600 0.039 0.000 1.044 72 S CA 1.837 60.157 58.200 0.200 0.000 1.062 72 S CB -0.562 62.920 63.200 0.470 0.000 0.931 72 S HN 0.472 nan 8.310 nan 0.000 0.440 73 D N 0.597 121.048 120.400 0.086 0.000 2.182 73 D HA -0.048 4.593 4.640 0.002 0.000 0.201 73 D C 2.018 178.318 176.300 -0.001 0.000 0.986 73 D CA 1.119 55.149 54.000 0.050 0.000 0.847 73 D CB -0.863 39.953 40.800 0.026 0.000 0.942 73 D HN 0.501 nan 8.370 nan 0.000 0.467 74 G N 0.670 109.387 108.800 -0.138 0.000 2.432 74 G HA2 -0.184 3.777 3.960 0.002 0.000 0.219 74 G HA3 -0.184 3.777 3.960 0.002 0.000 0.219 74 G C 1.678 176.462 174.900 -0.194 0.000 1.135 74 G CA 0.077 45.033 45.100 -0.239 0.000 0.767 74 G HN 0.275 nan 8.290 nan 0.000 0.550 75 L N 0.472 121.511 121.223 -0.306 0.000 2.362 75 L HA 0.041 4.383 4.340 0.002 0.000 0.219 75 L C 2.887 179.633 176.870 -0.206 0.000 1.134 75 L CA 0.636 55.269 54.840 -0.345 0.000 0.807 75 L CB -0.062 41.683 42.059 -0.524 0.000 0.927 75 L HN 0.321 nan 8.230 nan 0.000 0.447 76 A N -1.938 120.801 122.820 -0.136 0.000 2.275 76 A HA 0.023 4.344 4.320 0.002 0.000 0.212 76 A C 0.627 177.980 177.584 -0.384 0.000 1.201 76 A CA 0.172 52.081 52.037 -0.214 0.000 0.843 76 A CB -0.470 18.406 19.000 -0.207 0.000 0.873 76 A HN 0.455 nan 8.150 nan 0.000 0.492 77 H N -1.089 117.871 119.070 -0.183 0.000 2.549 77 H HA 0.339 4.896 4.556 0.002 0.000 0.253 77 H C 0.946 176.175 175.328 -0.166 0.000 1.170 77 H CA -0.288 55.654 56.048 -0.176 0.000 0.943 77 H CB 0.106 29.731 29.762 -0.228 0.000 1.849 77 H HN 0.273 nan 8.280 nan 0.000 0.603 78 L N 0.128 121.298 121.223 -0.088 0.000 2.353 78 L HA -0.137 4.204 4.340 0.002 0.000 0.220 78 L C 1.056 177.881 176.870 -0.077 0.000 1.133 78 L CA 1.139 55.919 54.840 -0.100 0.000 0.798 78 L CB 0.040 42.018 42.059 -0.135 0.000 0.922 78 L HN 0.428 nan 8.230 nan 0.000 0.445 79 D N -0.472 119.889 120.400 -0.066 0.000 2.348 79 D HA -0.050 4.591 4.640 0.002 0.000 0.211 79 D C 0.528 176.801 176.300 -0.044 0.000 0.998 79 D CA 0.616 54.584 54.000 -0.054 0.000 0.873 79 D CB 0.130 40.898 40.800 -0.055 0.000 0.925 79 D HN 0.189 nan 8.370 nan 0.000 0.524 80 N N 0.548 119.225 118.700 -0.038 0.000 2.673 80 N HA 0.123 4.864 4.740 0.002 0.000 0.265 80 N C 0.792 176.261 175.510 -0.067 0.000 1.709 80 N CA -0.076 52.947 53.050 -0.045 0.000 0.792 80 N CB 0.215 38.684 38.487 -0.030 0.000 1.286 80 N HN -0.099 nan 8.380 nan 0.000 0.506 81 L N 0.138 121.328 121.223 -0.055 0.000 2.056 81 L HA -0.061 4.280 4.340 0.002 0.000 0.207 81 L C 1.978 178.852 176.870 0.007 0.000 1.078 81 L CA 1.023 55.851 54.840 -0.019 0.000 0.749 81 L CB -0.079 42.005 42.059 0.041 0.000 0.901 81 L HN 0.264 nan 8.230 nan 0.000 0.433 82 K N 0.225 120.599 120.400 -0.043 0.000 2.032 82 K HA -0.132 4.189 4.320 0.002 0.000 0.209 82 K C 2.060 178.641 176.600 -0.032 0.000 1.048 82 K CA 1.521 57.765 56.287 -0.073 0.000 0.927 82 K CB -0.656 31.683 32.500 -0.268 0.000 0.712 82 K HN 0.342 nan 8.250 nan 0.000 0.441 83 G N -0.485 108.275 108.800 -0.067 0.000 2.418 83 G HA2 -0.236 3.725 3.960 0.002 0.000 0.217 83 G HA3 -0.236 3.725 3.960 0.002 0.000 0.217 83 G C 1.431 176.256 174.900 -0.126 0.000 1.158 83 G CA 1.439 46.501 45.100 -0.064 0.000 0.771 83 G HN 0.292 nan 8.290 nan 0.000 0.545 84 T N 0.759 115.165 114.554 -0.247 0.000 2.788 84 T HA -0.061 4.290 4.350 0.002 0.000 0.268 84 T C 1.547 175.931 174.700 -0.527 0.000 1.044 84 T CA 0.848 62.639 62.100 -0.515 0.000 1.139 84 T CB -0.225 68.154 68.868 -0.814 0.000 0.867 84 T HN 0.212 nan 8.240 nan 0.000 0.454 85 F N 0.552 120.430 119.950 -0.120 0.000 2.664 85 F HA 0.579 5.107 4.527 0.002 0.000 0.303 85 F C 1.983 177.763 175.800 -0.033 0.000 1.092 85 F CA -1.155 56.788 58.000 -0.096 0.000 1.305 85 F CB -0.623 38.297 39.000 -0.133 0.000 1.054 85 F HN 0.079 nan 8.300 nan 0.000 0.565 86 A N 0.383 123.275 122.820 0.120 0.000 1.873 86 A HA -0.272 4.049 4.320 0.002 0.000 0.218 86 A C 2.432 180.082 177.584 0.111 0.000 1.193 86 A CA 2.789 54.904 52.037 0.130 0.000 0.629 86 A CB -1.315 17.743 19.000 0.097 0.000 0.826 86 A HN 0.402 nan 8.150 nan 0.000 0.447 87 T N -2.433 112.168 114.554 0.078 0.000 2.746 87 T HA -0.099 4.252 4.350 0.002 0.000 0.267 87 T C 1.681 176.444 174.700 0.106 0.000 1.039 87 T CA 1.472 63.615 62.100 0.072 0.000 1.142 87 T CB -0.392 68.504 68.868 0.047 0.000 0.866 87 T HN 0.075 nan 8.240 nan 0.000 0.444 88 L N 1.490 122.804 121.223 0.151 0.000 2.141 88 L HA 0.109 4.451 4.340 0.002 0.000 0.209 88 L C 2.954 179.964 176.870 0.233 0.000 1.094 88 L CA 1.267 56.238 54.840 0.218 0.000 0.763 88 L CB -1.500 40.704 42.059 0.241 0.000 0.908 88 L HN 0.437 nan 8.230 nan 0.000 0.437 89 S N -0.689 115.108 115.700 0.161 0.000 2.356 89 S HA -0.194 4.277 4.470 0.002 0.000 0.223 89 S C 1.861 176.517 174.600 0.093 0.000 1.032 89 S CA 1.400 59.708 58.200 0.179 0.000 1.005 89 S CB -0.018 63.303 63.200 0.202 0.000 0.867 89 S HN 0.515 nan 8.310 nan 0.000 0.449 90 E N 0.319 120.552 120.200 0.054 0.000 2.058 90 E HA -0.187 4.165 4.350 0.002 0.000 0.194 90 E C 2.089 178.654 176.600 -0.057 0.000 0.997 90 E CA 1.479 57.867 56.400 -0.020 0.000 0.801 90 E CB -0.314 29.401 29.700 0.025 0.000 0.746 90 E HN 0.409 nan 8.360 nan 0.000 0.450 91 L N 0.433 121.664 121.223 0.014 0.000 2.083 91 L HA -0.167 4.175 4.340 0.002 0.000 0.209 91 L C 1.936 178.741 176.870 -0.108 0.000 1.083 91 L CA 1.924 56.743 54.840 -0.036 0.000 0.752 91 L CB -0.310 41.752 42.059 0.006 0.000 0.899 91 L HN 0.093 nan 8.230 nan 0.000 0.433 92 H N -2.274 116.770 119.070 -0.043 0.000 2.421 92 H HA -0.158 4.399 4.556 0.002 0.000 0.298 92 H C 2.333 177.562 175.328 -0.165 0.000 1.087 92 H CA 1.736 57.794 56.048 0.018 0.000 1.330 92 H CB -0.439 29.512 29.762 0.315 0.000 1.388 92 H HN 0.541 nan 8.280 nan 0.000 0.526 93 C N 0.178 119.224 119.300 -0.423 0.000 2.576 93 C HA -0.065 4.396 4.460 0.002 0.000 0.281 93 C C 2.215 176.969 174.990 -0.393 0.000 1.292 93 C CA 0.865 59.413 59.018 -0.784 0.000 1.697 93 C CB -0.401 26.523 27.740 -1.359 0.000 2.109 93 C HN 0.539 nan 8.230 nan 0.000 0.497 94 D N 0.269 120.484 120.400 -0.307 0.000 2.162 94 D HA -0.036 4.605 4.640 0.002 0.000 0.203 94 D C 2.085 178.231 176.300 -0.255 0.000 0.967 94 D CA 1.226 55.124 54.000 -0.169 0.000 0.840 94 D CB -0.206 40.558 40.800 -0.059 0.000 0.972 94 D HN 0.428 nan 8.370 nan 0.000 0.482 95 K N -0.366 119.830 120.400 -0.341 0.000 2.262 95 K HA 0.268 4.589 4.320 0.002 0.000 0.200 95 K C 2.017 178.250 176.600 -0.612 0.000 1.058 95 K CA 0.171 56.235 56.287 -0.371 0.000 0.974 95 K CB 0.157 32.540 32.500 -0.195 0.000 0.910 95 K HN -0.000 nan 8.250 nan 0.000 0.484 96 L N 0.183 121.092 121.223 -0.524 0.000 2.375 96 L HA 0.085 4.426 4.340 0.002 0.000 0.215 96 L C -0.347 176.353 176.870 -0.283 0.000 1.108 96 L CA 0.085 54.691 54.840 -0.391 0.000 0.830 96 L CB -0.405 41.442 42.059 -0.353 0.000 0.959 96 L HN 0.386 nan 8.230 nan 0.000 0.457 97 H N -0.935 118.126 119.070 -0.015 0.000 2.756 97 H HA -0.102 4.455 4.556 0.002 0.000 0.315 97 H C -0.368 175.043 175.328 0.139 0.000 1.210 97 H CA 0.138 56.218 56.048 0.053 0.000 1.150 97 H CB -2.237 27.562 29.762 0.061 0.000 1.463 97 H HN 0.076 nan 8.280 nan 0.000 0.427 98 V N 1.279 121.252 119.914 0.099 0.000 2.406 98 V HA 0.047 4.168 4.120 0.002 0.000 0.272 98 V C 1.047 177.114 176.094 -0.045 0.000 1.043 98 V CA -0.618 61.601 62.300 -0.135 0.000 0.915 98 V CB 1.799 33.404 31.823 -0.363 0.000 0.988 98 V HN 0.291 nan 8.190 nan 0.000 0.466 99 D N 7.624 128.002 120.400 -0.038 0.000 2.472 99 D HA 0.067 4.709 4.640 0.002 0.000 0.248 99 D C -1.498 174.508 176.300 -0.490 0.000 1.174 99 D CA -1.590 52.320 54.000 -0.149 0.000 0.883 99 D CB 1.734 42.511 40.800 -0.039 0.000 1.149 99 D HN 0.247 nan 8.370 nan 0.000 0.488 100 P HA -0.116 nan 4.420 nan 0.000 0.225 100 P C 0.964 177.912 177.300 -0.586 0.000 1.148 100 P CA 0.626 63.167 63.100 -0.931 0.000 0.779 100 P CB 0.315 31.629 31.700 -0.643 0.000 0.780 101 E N 0.671 120.652 120.200 -0.365 0.000 2.160 101 E HA -0.212 4.139 4.350 0.002 0.000 0.195 101 E C 1.455 177.913 176.600 -0.237 0.000 0.991 101 E CA 1.575 57.839 56.400 -0.226 0.000 0.810 101 E CB -1.083 28.522 29.700 -0.159 0.000 0.742 101 E HN 0.287 nan 8.360 nan 0.000 0.466 102 N N -0.976 117.529 118.700 -0.326 0.000 2.289 102 N HA -0.128 4.613 4.740 0.002 0.000 0.184 102 N C 1.060 176.482 175.510 -0.146 0.000 1.016 102 N CA 1.010 53.914 53.050 -0.243 0.000 0.872 102 N CB -0.172 38.169 38.487 -0.242 0.000 0.973 102 N HN 0.147 nan 8.380 nan 0.000 0.433 103 F N 1.011 120.890 119.950 -0.119 0.000 2.186 103 F HA 0.010 4.538 4.527 0.002 0.000 0.299 103 F C 2.182 177.924 175.800 -0.095 0.000 1.090 103 F CA 0.755 58.683 58.000 -0.120 0.000 1.307 103 F CB -0.515 38.392 39.000 -0.154 0.000 1.019 103 F HN -0.054 nan 8.300 nan 0.000 0.489 104 R N 0.035 120.574 120.500 0.066 0.000 2.092 104 R HA -0.062 4.279 4.340 0.002 0.000 0.231 104 R C 2.249 178.531 176.300 -0.030 0.000 1.119 104 R CA 0.944 57.053 56.100 0.015 0.000 0.970 104 R CB -0.572 29.717 30.300 -0.018 0.000 0.864 104 R HN 0.275 nan 8.270 nan 0.000 0.440 105 L N 0.298 121.458 121.223 -0.104 0.000 2.046 105 L HA -0.203 4.138 4.340 0.002 0.000 0.208 105 L C 2.317 179.160 176.870 -0.046 0.000 1.077 105 L CA 0.813 55.535 54.840 -0.195 0.000 0.747 105 L CB -0.483 41.330 42.059 -0.410 0.000 0.896 105 L HN 0.209 nan 8.230 nan 0.000 0.432 106 L N 0.398 121.626 121.223 0.008 0.000 2.046 106 L HA -0.070 4.271 4.340 0.002 0.000 0.208 106 L C 2.365 179.241 176.870 0.009 0.000 1.077 106 L CA 2.089 56.952 54.840 0.037 0.000 0.747 106 L CB -1.219 40.875 42.059 0.059 0.000 0.896 106 L HN 0.141 nan 8.230 nan 0.000 0.432 107 G N -0.521 108.290 108.800 0.018 0.000 2.491 107 G HA2 -0.357 3.604 3.960 0.002 0.000 0.218 107 G HA3 -0.357 3.604 3.960 0.002 0.000 0.218 107 G C 1.472 176.399 174.900 0.045 0.000 1.180 107 G CA 0.970 46.085 45.100 0.026 0.000 0.774 107 G HN 0.464 nan 8.290 nan 0.000 0.562 108 N N 0.210 118.944 118.700 0.057 0.000 2.188 108 N HA -0.077 4.664 4.740 0.002 0.000 0.184 108 N C 2.349 177.910 175.510 0.085 0.000 1.018 108 N CA 1.001 54.100 53.050 0.082 0.000 0.858 108 N CB -0.527 38.011 38.487 0.085 0.000 0.989 108 N HN 0.199 nan 8.380 nan 0.000 0.426 109 V N 1.481 121.450 119.914 0.092 0.000 2.295 109 V HA -0.189 3.932 4.120 0.002 0.000 0.246 109 V C 2.384 178.484 176.094 0.011 0.000 1.049 109 V CA 1.098 63.448 62.300 0.083 0.000 1.024 109 V CB -0.577 31.315 31.823 0.114 0.000 0.648 109 V HN 0.211 nan 8.190 nan 0.000 0.447 110 L N 0.030 121.240 121.223 -0.022 0.000 2.081 110 L HA -0.149 4.192 4.340 0.002 0.000 0.212 110 L C 2.313 179.135 176.870 -0.080 0.000 1.080 110 L CA 1.925 56.717 54.840 -0.081 0.000 0.754 110 L CB -0.556 41.410 42.059 -0.154 0.000 0.893 110 L HN 0.134 nan 8.230 nan 0.000 0.433 111 V N -1.410 118.495 119.914 -0.015 0.000 2.427 111 V HA -0.311 3.810 4.120 0.002 0.000 0.248 111 V C 2.600 178.633 176.094 -0.101 0.000 1.051 111 V CA 1.767 64.066 62.300 -0.001 0.000 1.048 111 V CB -0.642 31.282 31.823 0.169 0.000 0.666 111 V HN 0.643 nan 8.190 nan 0.000 0.456 112 C N -0.748 118.539 119.300 -0.022 0.000 2.422 112 C HA -0.086 4.375 4.460 0.002 0.000 0.279 112 C C 2.731 177.692 174.990 -0.049 0.000 1.305 112 C CA 0.712 59.722 59.018 -0.013 0.000 1.757 112 C CB -0.770 26.992 27.740 0.037 0.000 1.962 112 C HN 0.441 nan 8.230 nan 0.000 0.499 113 V N 0.802 120.669 119.914 -0.078 0.000 2.358 113 V HA -0.187 3.934 4.120 0.002 0.000 0.246 113 V C 2.331 178.361 176.094 -0.106 0.000 1.047 113 V CA 1.717 63.973 62.300 -0.073 0.000 1.035 113 V CB -0.553 31.200 31.823 -0.117 0.000 0.658 113 V HN 0.543 nan 8.190 nan 0.000 0.452 114 L N 0.137 121.196 121.223 -0.272 0.000 2.046 114 L HA -0.176 4.165 4.340 0.002 0.000 0.208 114 L C 2.683 179.254 176.870 -0.497 0.000 1.077 114 L CA 1.642 56.261 54.840 -0.369 0.000 0.747 114 L CB -0.753 40.931 42.059 -0.625 0.000 0.896 114 L HN 0.371 nan 8.230 nan 0.000 0.432 115 A N -0.828 121.542 122.820 -0.751 0.000 1.969 115 A HA -0.266 4.055 4.320 0.002 0.000 0.218 115 A C 2.104 179.675 177.584 -0.022 0.000 1.169 115 A CA 1.669 53.470 52.037 -0.393 0.000 0.635 115 A CB -0.831 18.090 19.000 -0.131 0.000 0.810 115 A HN 0.570 nan 8.150 nan 0.000 0.445 116 H N -1.924 117.090 119.070 -0.093 0.000 2.389 116 H HA -0.102 4.455 4.556 0.002 0.000 0.299 116 H C 2.055 177.325 175.328 -0.096 0.000 1.081 116 H CA 1.769 57.783 56.048 -0.056 0.000 1.345 116 H CB -0.115 29.624 29.762 -0.038 0.000 1.393 116 H HN 0.641 nan 8.280 nan 0.000 0.520 117 H N -1.279 117.808 119.070 0.028 0.000 2.372 117 H HA -0.061 4.496 4.556 0.002 0.000 0.301 117 H C 1.137 176.230 175.328 -0.392 0.000 1.065 117 H CA 1.281 57.196 56.048 -0.222 0.000 1.364 117 H CB 0.184 29.647 29.762 -0.499 0.000 1.406 117 H HN 0.406 nan 8.280 nan 0.000 0.521 118 F N 0.343 120.348 119.950 0.093 0.000 2.776 118 F HA 0.147 4.675 4.527 0.002 0.000 0.300 118 F C 1.995 177.848 175.800 0.089 0.000 1.116 118 F CA 0.493 58.545 58.000 0.086 0.000 1.375 118 F CB -0.044 39.026 39.000 0.117 0.000 1.109 118 F HN 0.225 nan 8.300 nan 0.000 0.585 119 G N 1.355 110.264 108.800 0.182 0.000 2.685 119 G HA2 -0.439 3.522 3.960 0.002 0.000 0.329 119 G HA3 -0.439 3.522 3.960 0.002 0.000 0.329 119 G C 1.576 176.587 174.900 0.185 0.000 1.271 119 G CA 0.859 46.035 45.100 0.127 0.000 1.003 119 G HN 0.174 nan 8.290 nan 0.000 0.549 120 K N 0.780 121.258 120.400 0.130 0.000 2.127 120 K HA -0.159 4.162 4.320 0.002 0.000 0.208 120 K C 2.297 178.980 176.600 0.138 0.000 1.047 120 K CA 1.922 58.277 56.287 0.113 0.000 0.927 120 K CB -0.425 32.125 32.500 0.084 0.000 0.716 120 K HN 0.740 nan 8.250 nan 0.000 0.450 121 E N -0.452 119.861 120.200 0.190 0.000 2.274 121 E HA -0.087 4.265 4.350 0.002 0.000 0.194 121 E C -0.025 176.684 176.600 0.182 0.000 0.996 121 E CA -0.079 56.424 56.400 0.171 0.000 0.840 121 E CB 0.056 29.882 29.700 0.211 0.000 0.772 121 E HN 0.074 nan 8.360 nan 0.000 0.491 122 F N 2.543 122.552 119.950 0.099 0.000 2.669 122 F HA 0.053 4.581 4.527 0.001 0.000 0.353 122 F C 0.429 176.270 175.800 0.067 0.000 1.192 122 F CA -0.237 57.808 58.000 0.076 0.000 1.317 122 F CB -0.581 38.486 39.000 0.112 0.000 1.652 122 F HN -0.203 nan 8.300 nan 0.000 0.608 123 T N 0.660 115.145 114.554 -0.115 0.000 2.748 123 T HA 0.175 4.526 4.350 0.002 0.000 0.304 123 T C -1.524 173.063 174.700 -0.188 0.000 1.041 123 T CA -1.346 60.695 62.100 -0.099 0.000 1.033 123 T CB 0.981 69.817 68.868 -0.054 0.000 0.995 123 T HN 0.117 nan 8.240 nan 0.000 0.536 124 P HA -0.012 nan 4.420 nan 0.000 0.215 124 P C -1.442 175.798 177.300 -0.101 0.000 1.157 124 P CA 1.275 64.325 63.100 -0.083 0.000 0.874 124 P CB -1.252 30.430 31.700 -0.030 0.000 0.790 125 P HA -0.097 nan 4.420 nan 0.000 0.217 125 P C 1.610 178.849 177.300 -0.103 0.000 1.150 125 P CA 1.037 64.094 63.100 -0.072 0.000 0.832 125 P CB -0.478 31.191 31.700 -0.051 0.000 0.787 126 V N 0.022 119.836 119.914 -0.167 0.000 2.358 126 V HA -0.253 3.868 4.120 0.002 0.000 0.246 126 V C 2.756 178.708 176.094 -0.237 0.000 1.047 126 V CA 1.846 64.037 62.300 -0.182 0.000 1.035 126 V CB -1.295 30.393 31.823 -0.225 0.000 0.658 126 V HN 0.179 nan 8.190 nan 0.000 0.452 127 Q N 0.241 119.728 119.800 -0.521 0.000 2.096 127 Q HA -0.252 4.089 4.340 0.002 0.000 0.204 127 Q C 2.258 178.261 176.000 0.005 0.000 0.982 127 Q CA 2.216 57.821 55.803 -0.329 0.000 0.850 127 Q CB -0.309 28.292 28.738 -0.229 0.000 0.901 127 Q HN 0.617 nan 8.270 nan 0.000 0.422 128 A N 0.812 123.615 122.820 -0.029 0.000 1.883 128 A HA -0.164 4.157 4.320 0.002 0.000 0.217 128 A C 2.304 179.900 177.584 0.020 0.000 1.186 128 A CA 1.906 53.949 52.037 0.011 0.000 0.624 128 A CB -1.076 17.919 19.000 -0.009 0.000 0.822 128 A HN 0.593 nan 8.150 nan 0.000 0.444 129 A N -1.796 121.018 122.820 -0.010 0.000 1.902 129 A HA -0.075 4.246 4.320 0.002 0.000 0.217 129 A C 2.087 179.632 177.584 -0.065 0.000 1.181 129 A CA 1.533 53.532 52.037 -0.063 0.000 0.623 129 A CB -0.775 18.153 19.000 -0.120 0.000 0.818 129 A HN 0.579 nan 8.150 nan 0.000 0.443 130 Y N 0.219 120.544 120.300 0.043 0.000 2.293 130 Y HA -0.184 4.367 4.550 0.002 0.000 0.291 130 Y C 2.785 178.758 175.900 0.121 0.000 1.137 130 Y CA 1.709 59.885 58.100 0.127 0.000 1.202 130 Y CB 0.013 38.630 38.460 0.260 0.000 0.990 130 Y HN 0.329 nan 8.280 nan 0.000 0.537 131 Q N 0.320 120.250 119.800 0.215 0.000 2.167 131 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 131 Q C 1.949 178.008 176.000 0.098 0.000 0.970 131 Q CA 1.213 57.109 55.803 0.155 0.000 0.855 131 Q CB -0.200 28.608 28.738 0.117 0.000 0.911 131 Q HN 0.524 nan 8.270 nan 0.000 0.438 132 K N 0.036 120.471 120.400 0.057 0.000 2.057 132 K HA -0.056 4.265 4.320 0.002 0.000 0.206 132 K C 2.211 178.817 176.600 0.011 0.000 1.050 132 K CA 1.022 57.323 56.287 0.024 0.000 0.935 132 K CB -0.018 32.480 32.500 -0.003 0.000 0.715 132 K HN -0.023 nan 8.250 nan 0.000 0.439 133 V N 1.082 120.993 119.914 -0.005 0.000 2.295 133 V HA -0.205 3.916 4.120 0.002 0.000 0.246 133 V C 2.260 178.392 176.094 0.062 0.000 1.049 133 V CA 1.431 63.711 62.300 -0.032 0.000 1.024 133 V CB -0.242 31.507 31.823 -0.122 0.000 0.648 133 V HN 0.082 nan 8.190 nan 0.000 0.447 134 V N 0.090 120.106 119.914 0.169 0.000 2.490 134 V HA -0.230 3.891 4.120 0.002 0.000 0.250 134 V C 2.602 178.756 176.094 0.100 0.000 1.061 134 V CA 1.947 64.369 62.300 0.203 0.000 1.064 134 V CB -0.761 31.186 31.823 0.207 0.000 0.670 134 V HN 0.564 nan 8.190 nan 0.000 0.461 135 A N 0.097 122.958 122.820 0.069 0.000 1.897 135 A HA 0.003 4.325 4.320 0.002 0.000 0.215 135 A C 2.409 180.000 177.584 0.012 0.000 1.181 135 A CA 1.604 53.664 52.037 0.038 0.000 0.620 135 A CB -1.097 17.924 19.000 0.036 0.000 0.821 135 A HN 0.504 nan 8.150 nan 0.000 0.443 136 G N -0.276 108.526 108.800 0.003 0.000 2.446 136 G HA2 -0.175 3.786 3.960 0.002 0.000 0.217 136 G HA3 -0.175 3.786 3.960 0.002 0.000 0.217 136 G C 1.523 176.396 174.900 -0.045 0.000 1.168 136 G CA 1.396 46.483 45.100 -0.021 0.000 0.771 136 G HN 0.309 nan 8.290 nan 0.000 0.551 137 V N 1.508 121.383 119.914 -0.065 0.000 2.343 137 V HA -0.110 4.011 4.120 0.002 0.000 0.247 137 V C 3.337 179.276 176.094 -0.257 0.000 1.051 137 V CA 2.012 64.204 62.300 -0.179 0.000 1.036 137 V CB -0.866 30.867 31.823 -0.149 0.000 0.654 137 V HN 0.493 nan 8.190 nan 0.000 0.451 138 A N 0.281 123.022 122.820 -0.131 0.000 1.908 138 A HA -0.296 4.025 4.320 0.002 0.000 0.218 138 A C 2.043 179.595 177.584 -0.054 0.000 1.181 138 A CA 2.418 54.400 52.037 -0.091 0.000 0.627 138 A CB -0.902 18.128 19.000 0.049 0.000 0.818 138 A HN 0.698 nan 8.150 nan 0.000 0.445 139 N N -0.121 118.563 118.700 -0.028 0.000 2.120 139 N HA -0.065 4.676 4.740 0.002 0.000 0.188 139 N C 1.927 177.449 175.510 0.020 0.000 1.024 139 N CA 1.003 54.057 53.050 0.007 0.000 0.852 139 N CB -0.233 38.258 38.487 0.007 0.000 1.003 139 N HN 0.508 nan 8.380 nan 0.000 0.424 140 A N 0.972 123.775 122.820 -0.027 0.000 1.930 140 A HA -0.029 4.293 4.320 0.002 0.000 0.217 140 A C 2.063 179.655 177.584 0.014 0.000 1.175 140 A CA 0.870 52.918 52.037 0.018 0.000 0.627 140 A CB -0.519 18.522 19.000 0.068 0.000 0.815 140 A HN 0.186 nan 8.150 nan 0.000 0.443 141 L N -1.114 119.981 121.223 -0.212 0.000 2.291 141 L HA -0.092 4.249 4.340 0.002 0.000 0.214 141 L C 2.666 179.586 176.870 0.084 0.000 1.120 141 L CA 0.813 55.458 54.840 -0.327 0.000 0.799 141 L CB -0.187 41.176 42.059 -1.161 0.000 0.925 141 L HN 0.440 nan 8.230 nan 0.000 0.446 142 A N -2.040 120.859 122.820 0.131 0.000 2.238 142 A HA -0.112 4.209 4.320 0.002 0.000 0.210 142 A C 2.074 179.817 177.584 0.266 0.000 1.179 142 A CA 0.077 52.193 52.037 0.132 0.000 0.827 142 A CB -0.665 18.315 19.000 -0.033 0.000 0.856 142 A HN 0.433 nan 8.150 nan 0.000 0.488 143 H N 0.411 119.573 119.070 0.153 0.000 2.422 143 H HA -0.047 4.510 4.556 0.002 0.000 0.298 143 H C 0.624 176.059 175.328 0.177 0.000 1.098 143 H CA 1.425 57.552 56.048 0.132 0.000 1.315 143 H CB 0.252 30.067 29.762 0.089 0.000 1.382 143 H HN 0.179 nan 8.280 nan 0.000 0.523 144 K N 0.646 121.119 120.400 0.122 0.000 2.387 144 K HA 0.015 4.336 4.320 0.002 0.000 0.198 144 K C -0.458 176.185 176.600 0.071 0.000 1.022 144 K CA -0.241 56.060 56.287 0.024 0.000 1.128 144 K CB -0.336 32.203 32.500 0.065 0.000 0.853 144 K HN 0.221 nan 8.250 nan 0.000 0.523 145 Y N 1.932 122.211 120.300 -0.034 0.000 2.597 145 Y HA -0.022 4.530 4.550 0.002 0.000 0.336 145 Y C 1.176 177.033 175.900 -0.073 0.000 1.216 145 Y CA 0.310 58.350 58.100 -0.100 0.000 1.463 145 Y CB 0.296 38.733 38.460 -0.039 0.000 1.303 145 Y HN 0.300 nan 8.280 nan 0.000 0.576 146 H N 0.000 119.120 119.070 0.083 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.077 56.048 0.048 0.000 1.023 146 H CB 0.000 29.765 29.762 0.004 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496