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 2w73_1_F DATA FIRST_RESID 2 DATA SEQUENCE DQLTEEQIAE FKEAFSLFDK DGDGTITTKE LGTVMRSLGQ NPTEAELQDM DATA SEQUENCE INEVDADGNG TIDFPEFLTM MARKMKDTDS EEEIREAFRV FDKDGNGYIS DATA SEQUENCE AAELRHVMTN LGEKLTDEEV DEMIREADID GDGQVNYEEF VQMMTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.318 176.300 0.031 0.000 2.045 2 D CA 0.000 54.015 54.000 0.026 0.000 0.868 2 D CB 0.000 40.813 40.800 0.021 0.000 0.688 3 Q N 2.525 122.339 119.800 0.024 0.000 2.398 3 Q HA -0.072 4.266 4.340 -0.004 0.000 0.329 3 Q C -0.307 175.709 176.000 0.028 0.000 1.079 3 Q CA 0.217 56.035 55.803 0.025 0.000 1.041 3 Q CB 0.501 29.249 28.738 0.017 0.000 1.084 3 Q HN 0.460 nan 8.270 nan 0.000 0.386 4 L N 4.815 126.062 121.223 0.040 0.000 2.499 4 L HA 0.121 4.459 4.340 -0.004 0.000 0.273 4 L C -0.034 176.845 176.870 0.015 0.000 1.195 4 L CA 0.913 55.781 54.840 0.046 0.000 0.882 4 L CB 0.761 42.873 42.059 0.087 0.000 1.133 4 L HN 0.895 nan 8.230 nan 0.000 0.483 5 T N 0.189 114.732 114.554 -0.018 0.000 2.918 5 T HA 0.391 4.738 4.350 -0.004 0.000 0.286 5 T C 0.737 175.398 174.700 -0.065 0.000 1.026 5 T CA -0.690 61.389 62.100 -0.036 0.000 1.031 5 T CB 1.197 70.040 68.868 -0.042 0.000 1.046 5 T HN 0.701 nan 8.240 nan 0.000 0.479 6 E N 0.180 120.351 120.200 -0.048 0.000 2.153 6 E HA -0.164 4.183 4.350 -0.004 0.000 0.194 6 E C 1.733 178.283 176.600 -0.083 0.000 0.988 6 E CA 1.100 57.467 56.400 -0.055 0.000 0.811 6 E CB 0.025 29.706 29.700 -0.032 0.000 0.746 6 E HN 0.840 nan 8.360 nan 0.000 0.466 7 E N 1.546 121.697 120.200 -0.081 0.000 2.058 7 E HA -0.231 4.117 4.350 -0.004 0.000 0.194 7 E C 1.929 178.431 176.600 -0.164 0.000 0.997 7 E CA 1.544 57.891 56.400 -0.089 0.000 0.801 7 E CB -0.053 29.610 29.700 -0.062 0.000 0.746 7 E HN 0.227 nan 8.360 nan 0.000 0.450 8 Q N -0.251 119.407 119.800 -0.237 0.000 2.096 8 Q HA -0.150 4.187 4.340 -0.004 0.000 0.204 8 Q C 2.414 177.885 176.000 -0.882 0.000 0.982 8 Q CA 1.795 57.296 55.803 -0.504 0.000 0.850 8 Q CB -0.237 28.218 28.738 -0.471 0.000 0.901 8 Q HN 0.415 nan 8.270 nan 0.000 0.422 9 I N 0.594 120.847 120.570 -0.528 0.000 2.208 9 I HA -0.312 3.855 4.170 -0.004 0.000 0.245 9 I C 2.444 178.499 176.117 -0.103 0.000 1.097 9 I CA 1.076 62.213 61.300 -0.272 0.000 1.363 9 I CB -0.469 37.511 38.000 -0.033 0.000 1.051 9 I HN 0.166 nan 8.210 nan 0.000 0.413 10 A N 0.494 123.256 122.820 -0.098 0.000 1.908 10 A HA -0.246 4.072 4.320 -0.004 0.000 0.218 10 A C 2.215 179.820 177.584 0.035 0.000 1.181 10 A CA 1.876 53.904 52.037 -0.014 0.000 0.627 10 A CB -0.625 18.362 19.000 -0.022 0.000 0.818 10 A HN 0.485 nan 8.150 nan 0.000 0.445 11 E N -1.007 119.173 120.200 -0.033 0.000 2.077 11 E HA -0.169 4.178 4.350 -0.004 0.000 0.193 11 E C 1.716 178.472 176.600 0.259 0.000 0.989 11 E CA 1.283 57.717 56.400 0.057 0.000 0.800 11 E CB -0.313 29.383 29.700 -0.006 0.000 0.746 11 E HN 0.652 nan 8.360 nan 0.000 0.452 12 F N 1.390 121.470 119.950 0.216 0.000 2.134 12 F HA -0.111 4.414 4.527 -0.003 0.000 0.299 12 F C 2.209 178.290 175.800 0.468 0.000 1.097 12 F CA 1.038 59.233 58.000 0.325 0.000 1.264 12 F CB -0.678 38.556 39.000 0.390 0.000 1.001 12 F HN -0.140 nan 8.300 nan 0.000 0.479 13 K N 0.373 121.102 120.400 0.548 0.000 2.097 13 K HA -0.154 4.163 4.320 -0.004 0.000 0.206 13 K C 1.924 178.730 176.600 0.344 0.000 1.049 13 K CA 1.370 57.894 56.287 0.394 0.000 0.933 13 K CB -0.278 32.322 32.500 0.167 0.000 0.717 13 K HN 0.250 nan 8.250 nan 0.000 0.442 14 E N -0.049 120.314 120.200 0.271 0.000 2.085 14 E HA -0.208 4.140 4.350 -0.004 0.000 0.194 14 E C 2.005 178.764 176.600 0.266 0.000 0.994 14 E CA 1.249 57.775 56.400 0.210 0.000 0.801 14 E CB -0.146 29.645 29.700 0.151 0.000 0.743 14 E HN 0.368 nan 8.360 nan 0.000 0.453 15 A N 0.761 123.806 122.820 0.376 0.000 1.898 15 A HA -0.156 4.161 4.320 -0.004 0.000 0.216 15 A C 1.987 179.888 177.584 0.529 0.000 1.181 15 A CA 0.914 53.232 52.037 0.469 0.000 0.620 15 A CB -0.738 18.601 19.000 0.565 0.000 0.819 15 A HN 0.325 nan 8.150 nan 0.000 0.442 16 F N 1.899 122.034 119.950 0.310 0.000 2.126 16 F HA -0.240 4.284 4.527 -0.005 0.000 0.299 16 F C 2.803 178.611 175.800 0.013 0.000 1.096 16 F CA 2.059 60.008 58.000 -0.085 0.000 1.255 16 F CB -0.094 38.977 39.000 0.117 0.000 0.997 16 F HN 0.349 nan 8.300 nan 0.000 0.479 17 S N 0.561 116.383 115.700 0.203 0.000 2.383 17 S HA -0.234 4.234 4.470 -0.004 0.000 0.229 17 S C 2.030 176.617 174.600 -0.022 0.000 1.030 17 S CA 1.541 59.789 58.200 0.082 0.000 1.002 17 S CB -1.199 62.071 63.200 0.117 0.000 0.829 17 S HN 0.514 nan 8.310 nan 0.000 0.467 18 L N -0.818 120.406 121.223 0.003 0.000 2.079 18 L HA -0.036 4.301 4.340 -0.004 0.000 0.210 18 L C 2.358 179.053 176.870 -0.293 0.000 1.081 18 L CA 1.546 56.305 54.840 -0.136 0.000 0.752 18 L CB -0.565 41.388 42.059 -0.177 0.000 0.896 18 L HN 0.294 nan 8.230 nan 0.000 0.433 19 F N -0.847 118.949 119.950 -0.256 0.000 2.317 19 F HA -0.026 4.499 4.527 -0.004 0.000 0.290 19 F C 1.292 176.871 175.800 -0.368 0.000 1.075 19 F CA 0.160 57.970 58.000 -0.316 0.000 1.380 19 F CB -0.011 38.717 39.000 -0.453 0.000 1.093 19 F HN -0.052 nan 8.300 nan 0.000 0.524 20 D N 0.845 121.044 120.400 -0.334 0.000 2.558 20 D HA 0.046 4.684 4.640 -0.004 0.000 0.221 20 D C 1.174 177.392 176.300 -0.136 0.000 1.143 20 D CA 0.161 53.972 54.000 -0.315 0.000 1.010 20 D CB 0.153 40.653 40.800 -0.499 0.000 1.068 20 D HN -0.099 nan 8.370 nan 0.000 0.511 21 K N 1.320 121.661 120.400 -0.098 0.000 2.103 21 K HA -0.133 4.185 4.320 -0.004 0.000 0.207 21 K C 1.055 177.633 176.600 -0.037 0.000 1.048 21 K CA 1.134 57.382 56.287 -0.064 0.000 0.930 21 K CB 0.032 32.498 32.500 -0.056 0.000 0.716 21 K HN 0.536 nan 8.250 nan 0.000 0.444 22 D N -1.101 119.282 120.400 -0.029 0.000 2.339 22 D HA 0.028 4.666 4.640 -0.004 0.000 0.217 22 D C 1.048 177.350 176.300 0.004 0.000 1.050 22 D CA 0.724 54.718 54.000 -0.010 0.000 0.856 22 D CB -0.044 40.753 40.800 -0.006 0.000 0.922 22 D HN 0.200 nan 8.370 nan 0.000 0.518 23 G N 2.072 110.877 108.800 0.008 0.000 2.179 23 G HA2 -0.325 3.632 3.960 -0.004 0.000 0.257 23 G HA3 -0.325 3.632 3.960 -0.004 0.000 0.257 23 G C 0.554 175.487 174.900 0.055 0.000 1.010 23 G CA 0.638 45.761 45.100 0.038 0.000 0.736 23 G HN 0.563 nan 8.290 nan 0.000 0.513 24 D N -0.440 119.991 120.400 0.051 0.000 2.340 24 D HA 0.331 4.968 4.640 -0.004 0.000 0.220 24 D C 1.833 178.188 176.300 0.091 0.000 1.039 24 D CA 0.736 54.769 54.000 0.056 0.000 0.866 24 D CB -0.595 40.227 40.800 0.037 0.000 0.913 24 D HN 1.564 nan 8.370 nan 0.000 0.523 25 G N -0.037 108.861 108.800 0.163 0.000 2.176 25 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.253 25 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.253 25 G C 0.351 175.449 174.900 0.330 0.000 0.979 25 G CA 0.581 45.836 45.100 0.258 0.000 0.641 25 G HN 0.926 nan 8.290 nan 0.000 0.530 26 T N -1.407 113.276 114.554 0.214 0.000 2.893 26 T HA 0.741 5.088 4.350 -0.004 0.000 0.293 26 T C -0.391 174.330 174.700 0.035 0.000 1.027 26 T CA -0.870 61.328 62.100 0.163 0.000 0.988 26 T CB 2.367 71.293 68.868 0.098 0.000 1.043 26 T HN 0.597 nan 8.240 nan 0.000 0.461 27 I N 3.693 124.262 120.570 -0.001 0.000 2.339 27 I HA 0.380 4.548 4.170 -0.004 0.000 0.290 27 I C 1.111 177.228 176.117 -0.000 0.000 0.994 27 I CA -0.729 60.527 61.300 -0.074 0.000 1.191 27 I CB 1.817 39.722 38.000 -0.158 0.000 1.343 27 I HN 0.934 nan 8.210 nan 0.000 0.458 28 T N 0.022 114.578 114.554 0.004 0.000 2.881 28 T HA 0.161 4.509 4.350 -0.004 0.000 0.278 28 T C 1.398 176.114 174.700 0.027 0.000 0.982 28 T CA -0.039 62.071 62.100 0.017 0.000 0.989 28 T CB 1.445 70.321 68.868 0.013 0.000 1.058 28 T HN 0.742 nan 8.240 nan 0.000 0.529 29 T N -1.446 113.123 114.554 0.026 0.000 2.788 29 T HA -0.152 4.196 4.350 -0.004 0.000 0.268 29 T C 1.774 176.493 174.700 0.031 0.000 1.044 29 T CA 1.355 63.473 62.100 0.030 0.000 1.139 29 T CB -0.490 68.392 68.868 0.023 0.000 0.867 29 T HN 0.730 nan 8.240 nan 0.000 0.454 30 K N 1.005 121.418 120.400 0.021 0.000 2.057 30 K HA -0.116 4.202 4.320 -0.004 0.000 0.206 30 K C 2.430 179.040 176.600 0.017 0.000 1.050 30 K CA 1.531 57.827 56.287 0.016 0.000 0.935 30 K CB -0.137 32.368 32.500 0.008 0.000 0.715 30 K HN 0.532 nan 8.250 nan 0.000 0.439 31 E N 0.476 120.687 120.200 0.018 0.000 2.077 31 E HA -0.211 4.136 4.350 -0.004 0.000 0.193 31 E C 1.989 178.628 176.600 0.066 0.000 0.989 31 E CA 1.084 57.495 56.400 0.018 0.000 0.800 31 E CB -0.082 29.619 29.700 0.001 0.000 0.746 31 E HN 0.183 nan 8.360 nan 0.000 0.452 32 L N 0.618 121.905 121.223 0.107 0.000 2.046 32 L HA -0.060 4.278 4.340 -0.004 0.000 0.208 32 L C 2.204 179.153 176.870 0.132 0.000 1.077 32 L CA 2.169 57.126 54.840 0.195 0.000 0.747 32 L CB -0.892 41.255 42.059 0.147 0.000 0.896 32 L HN 0.107 nan 8.230 nan 0.000 0.432 33 G N -2.015 106.828 108.800 0.072 0.000 2.418 33 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.217 33 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.217 33 G C 1.437 176.350 174.900 0.021 0.000 1.158 33 G CA 1.210 46.337 45.100 0.044 0.000 0.771 33 G HN 0.432 nan 8.290 nan 0.000 0.545 34 T N 0.912 115.469 114.554 0.006 0.000 2.684 34 T HA -0.129 4.218 4.350 -0.004 0.000 0.267 34 T C 2.547 177.214 174.700 -0.054 0.000 1.036 34 T CA 1.366 63.452 62.100 -0.023 0.000 1.148 34 T CB -0.307 68.542 68.868 -0.032 0.000 0.863 34 T HN 0.076 nan 8.240 nan 0.000 0.436 35 V N 1.639 121.502 119.914 -0.084 0.000 2.358 35 V HA -0.130 3.988 4.120 -0.004 0.000 0.246 35 V C 2.491 178.526 176.094 -0.100 0.000 1.047 35 V CA 1.475 63.661 62.300 -0.191 0.000 1.035 35 V CB -0.618 30.883 31.823 -0.536 0.000 0.658 35 V HN 0.502 nan 8.190 nan 0.000 0.452 36 M N -0.818 118.781 119.600 -0.002 0.000 2.296 36 M HA -0.111 4.366 4.480 -0.004 0.000 0.265 36 M C 2.362 178.669 176.300 0.011 0.000 1.064 36 M CA 1.517 56.840 55.300 0.038 0.000 1.109 36 M CB -0.453 32.194 32.600 0.079 0.000 1.396 36 M HN 0.280 nan 8.290 nan 0.000 0.430 37 R N -0.654 119.843 120.500 -0.004 0.000 2.093 37 R HA 0.020 4.357 4.340 -0.004 0.000 0.224 37 R C 2.421 178.709 176.300 -0.019 0.000 1.101 37 R CA 1.071 57.166 56.100 -0.008 0.000 0.979 37 R CB -0.194 30.102 30.300 -0.008 0.000 0.877 37 R HN 0.225 nan 8.270 nan 0.000 0.441 38 S N 1.248 116.926 115.700 -0.037 0.000 2.368 38 S HA -0.037 4.430 4.470 -0.004 0.000 0.225 38 S C 1.670 176.247 174.600 -0.040 0.000 1.030 38 S CA 1.027 59.198 58.200 -0.047 0.000 0.999 38 S CB -0.018 63.134 63.200 -0.080 0.000 0.844 38 S HN 0.218 nan 8.310 nan 0.000 0.459 39 L N 0.554 121.753 121.223 -0.040 0.000 2.612 39 L HA 0.240 4.578 4.340 -0.004 0.000 0.230 39 L C 1.412 178.279 176.870 -0.005 0.000 1.140 39 L CA 0.307 55.133 54.840 -0.023 0.000 0.896 39 L CB -0.274 41.775 42.059 -0.018 0.000 1.065 39 L HN 0.495 nan 8.230 nan 0.000 0.447 40 G N -0.575 108.221 108.800 -0.006 0.000 2.130 40 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.216 40 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.216 40 G C 0.172 175.075 174.900 0.006 0.000 0.999 40 G CA -0.267 44.833 45.100 -0.001 0.000 0.686 40 G HN 0.327 nan 8.290 nan 0.000 0.515 41 Q N -0.390 119.416 119.800 0.010 0.000 2.293 41 Q HA 0.494 4.831 4.340 -0.004 0.000 0.216 41 Q C 0.109 176.116 176.000 0.012 0.000 1.003 41 Q CA -0.797 55.015 55.803 0.014 0.000 0.995 41 Q CB 0.823 29.575 28.738 0.024 0.000 1.172 41 Q HN 0.321 nan 8.270 nan 0.000 0.518 42 N N 0.741 119.449 118.700 0.013 0.000 2.651 42 N HA 0.196 4.934 4.740 -0.004 0.000 0.277 42 N C -2.485 173.033 175.510 0.014 0.000 1.787 42 N CA -0.782 52.275 53.050 0.011 0.000 0.818 42 N CB 0.916 39.408 38.487 0.007 0.000 1.316 42 N HN 0.309 nan 8.380 nan 0.000 0.503 43 P HA 0.122 nan 4.420 nan 0.000 0.275 43 P C 0.191 177.501 177.300 0.016 0.000 1.228 43 P CA 0.059 63.170 63.100 0.020 0.000 0.786 43 P CB 0.914 32.631 31.700 0.028 0.000 0.927 44 T N -1.229 113.334 114.554 0.014 0.000 2.828 44 T HA 0.098 4.445 4.350 -0.004 0.000 0.290 44 T C 1.222 175.930 174.700 0.013 0.000 1.019 44 T CA -0.506 61.601 62.100 0.012 0.000 1.031 44 T CB 0.722 69.595 68.868 0.009 0.000 1.001 44 T HN 0.309 nan 8.240 nan 0.000 0.531 45 E N 0.910 121.117 120.200 0.012 0.000 2.110 45 E HA -0.116 4.231 4.350 -0.004 0.000 0.193 45 E C 2.403 179.010 176.600 0.012 0.000 0.988 45 E CA 1.495 57.903 56.400 0.012 0.000 0.804 45 E CB -0.821 28.885 29.700 0.010 0.000 0.745 45 E HN 0.845 nan 8.360 nan 0.000 0.458 46 A N 1.117 123.942 122.820 0.009 0.000 1.930 46 A HA -0.182 4.135 4.320 -0.004 0.000 0.217 46 A C 2.051 179.640 177.584 0.008 0.000 1.175 46 A CA 1.389 53.431 52.037 0.008 0.000 0.627 46 A CB -0.367 18.636 19.000 0.006 0.000 0.815 46 A HN 0.188 nan 8.150 nan 0.000 0.443 47 E N -0.145 120.061 120.200 0.010 0.000 2.077 47 E HA -0.144 4.203 4.350 -0.004 0.000 0.193 47 E C 1.925 178.533 176.600 0.014 0.000 0.989 47 E CA 1.172 57.578 56.400 0.011 0.000 0.800 47 E CB -0.269 29.439 29.700 0.013 0.000 0.746 47 E HN 0.626 nan 8.360 nan 0.000 0.452 48 L N 0.518 121.752 121.223 0.019 0.000 2.046 48 L HA -0.246 4.092 4.340 -0.004 0.000 0.208 48 L C 2.679 179.561 176.870 0.019 0.000 1.077 48 L CA 1.109 55.964 54.840 0.025 0.000 0.747 48 L CB -0.296 41.782 42.059 0.030 0.000 0.896 48 L HN 0.135 nan 8.230 nan 0.000 0.432 49 Q N 0.311 120.120 119.800 0.015 0.000 2.084 49 Q HA -0.259 4.078 4.340 -0.004 0.000 0.202 49 Q C 1.721 177.724 176.000 0.007 0.000 0.978 49 Q CA 2.097 57.907 55.803 0.011 0.000 0.844 49 Q CB -0.191 28.552 28.738 0.009 0.000 0.898 49 Q HN 0.450 nan 8.270 nan 0.000 0.426 50 D N -1.174 119.229 120.400 0.005 0.000 2.117 50 D HA -0.174 4.464 4.640 -0.004 0.000 0.197 50 D C 1.756 178.053 176.300 -0.005 0.000 0.987 50 D CA 1.473 55.472 54.000 -0.001 0.000 0.829 50 D CB -0.002 40.797 40.800 -0.002 0.000 0.961 50 D HN 0.295 nan 8.370 nan 0.000 0.460 51 M N -0.298 119.301 119.600 -0.001 0.000 2.080 51 M HA -0.144 4.334 4.480 -0.004 0.000 0.260 51 M C 2.257 178.550 176.300 -0.011 0.000 1.068 51 M CA 1.238 56.533 55.300 -0.008 0.000 1.109 51 M CB -0.300 32.302 32.600 0.003 0.000 1.342 51 M HN 0.183 nan 8.290 nan 0.000 0.405 52 I N 0.331 120.902 120.570 0.001 0.000 2.179 52 I HA -0.327 3.841 4.170 -0.004 0.000 0.242 52 I C 1.973 178.090 176.117 -0.001 0.000 1.088 52 I CA 1.153 62.456 61.300 0.005 0.000 1.357 52 I CB -0.653 37.355 38.000 0.014 0.000 1.051 52 I HN 0.330 nan 8.210 nan 0.000 0.409 53 N N 0.621 119.320 118.700 -0.002 0.000 2.223 53 N HA -0.203 4.535 4.740 -0.004 0.000 0.185 53 N C 1.762 177.265 175.510 -0.011 0.000 1.016 53 N CA 1.058 54.105 53.050 -0.004 0.000 0.863 53 N CB -0.305 38.180 38.487 -0.003 0.000 0.983 53 N HN 0.330 nan 8.380 nan 0.000 0.429 54 E N -0.085 120.105 120.200 -0.017 0.000 2.209 54 E HA -0.107 4.241 4.350 -0.004 0.000 0.196 54 E C 1.402 177.983 176.600 -0.032 0.000 0.993 54 E CA 0.889 57.273 56.400 -0.026 0.000 0.819 54 E CB 0.257 29.937 29.700 -0.033 0.000 0.745 54 E HN 0.349 nan 8.360 nan 0.000 0.477 55 V N -2.938 116.958 119.914 -0.030 0.000 3.398 55 V HA 0.222 4.339 4.120 -0.004 0.000 0.298 55 V C 0.248 176.331 176.094 -0.018 0.000 1.496 55 V CA -0.152 62.128 62.300 -0.034 0.000 1.044 55 V CB 0.591 32.383 31.823 -0.053 0.000 0.880 55 V HN -0.064 nan 8.190 nan 0.000 0.443 56 D N 1.975 122.370 120.400 -0.008 0.000 2.608 56 D HA 0.521 5.158 4.640 -0.004 0.000 0.224 56 D C 1.436 177.736 176.300 -0.000 0.000 1.123 56 D CA 0.666 54.668 54.000 0.003 0.000 1.030 56 D CB 1.009 41.814 40.800 0.007 0.000 1.093 56 D HN 0.406 nan 8.370 nan 0.000 0.497 57 A N 2.789 125.607 122.820 -0.003 0.000 2.015 57 A HA -0.154 4.163 4.320 -0.004 0.000 0.219 57 A C 1.658 179.242 177.584 -0.000 0.000 1.163 57 A CA 1.363 53.397 52.037 -0.005 0.000 0.646 57 A CB -0.102 18.892 19.000 -0.010 0.000 0.806 57 A HN 0.544 nan 8.150 nan 0.000 0.448 58 D N -1.997 118.406 120.400 0.005 0.000 2.349 58 D HA 0.238 4.875 4.640 -0.004 0.000 0.214 58 D C 1.125 177.430 176.300 0.008 0.000 1.063 58 D CA 0.645 54.650 54.000 0.007 0.000 0.847 58 D CB -0.826 39.981 40.800 0.012 0.000 0.933 58 D HN 0.644 nan 8.370 nan 0.000 0.513 59 G N 2.126 110.930 108.800 0.008 0.000 2.258 59 G HA2 -0.395 3.562 3.960 -0.004 0.000 0.274 59 G HA3 -0.395 3.562 3.960 -0.004 0.000 0.274 59 G C 0.761 175.667 174.900 0.010 0.000 1.021 59 G CA 0.682 45.787 45.100 0.007 0.000 0.798 59 G HN 0.598 nan 8.290 nan 0.000 0.507 60 N N -0.066 118.643 118.700 0.015 0.000 2.336 60 N HA 0.327 5.064 4.740 -0.004 0.000 0.189 60 N C 1.687 177.209 175.510 0.019 0.000 1.113 60 N CA 0.866 53.927 53.050 0.017 0.000 0.858 60 N CB -0.228 38.271 38.487 0.020 0.000 0.970 60 N HN 1.544 nan 8.380 nan 0.000 0.471 61 G N -0.498 108.313 108.800 0.018 0.000 2.179 61 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.260 61 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.260 61 G C 0.086 175.001 174.900 0.024 0.000 0.977 61 G CA 0.817 45.928 45.100 0.018 0.000 0.641 61 G HN 0.894 nan 8.290 nan 0.000 0.533 62 T N -1.786 112.786 114.554 0.031 0.000 2.901 62 T HA 0.752 5.099 4.350 -0.004 0.000 0.293 62 T C -0.232 174.501 174.700 0.055 0.000 1.084 62 T CA -0.937 61.188 62.100 0.040 0.000 1.008 62 T CB 2.442 71.336 68.868 0.043 0.000 1.170 62 T HN 0.552 nan 8.240 nan 0.000 0.509 63 I N 2.966 123.579 120.570 0.071 0.000 2.312 63 I HA 0.330 4.498 4.170 -0.004 0.000 0.290 63 I C -0.054 176.175 176.117 0.186 0.000 1.008 63 I CA -0.758 60.608 61.300 0.110 0.000 1.226 63 I CB 0.929 39.000 38.000 0.120 0.000 1.371 63 I HN 0.792 nan 8.210 nan 0.000 0.468 64 D N 4.947 125.452 120.400 0.176 0.000 2.506 64 D HA 0.066 4.704 4.640 -0.004 0.000 0.272 64 D C 0.875 177.303 176.300 0.212 0.000 1.214 64 D CA -0.460 53.673 54.000 0.221 0.000 1.067 64 D CB 0.586 41.461 40.800 0.125 0.000 1.117 64 D HN 0.376 nan 8.370 nan 0.000 0.578 65 F N 0.426 120.279 119.950 -0.161 0.000 2.102 65 F HA -0.009 4.516 4.527 -0.003 0.000 0.298 65 F C -0.941 174.784 175.800 -0.125 0.000 1.105 65 F CA 1.326 59.066 58.000 -0.434 0.000 1.239 65 F CB -1.024 37.561 39.000 -0.692 0.000 0.991 65 F HN 0.264 nan 8.300 nan 0.000 0.474 66 P HA -0.152 nan 4.420 nan 0.000 0.219 66 P C 1.053 178.273 177.300 -0.134 0.000 1.150 66 P CA 1.658 64.687 63.100 -0.118 0.000 0.814 66 P CB -0.154 31.541 31.700 -0.008 0.000 0.787 67 E N -1.068 119.103 120.200 -0.047 0.000 2.106 67 E HA -0.160 4.188 4.350 -0.004 0.000 0.192 67 E C 1.845 178.415 176.600 -0.050 0.000 0.984 67 E CA 0.749 57.130 56.400 -0.031 0.000 0.806 67 E CB -0.585 29.130 29.700 0.024 0.000 0.750 67 E HN 0.166 nan 8.360 nan 0.000 0.458 68 F N 1.336 121.177 119.950 -0.181 0.000 2.146 68 F HA -0.125 4.400 4.527 -0.004 0.000 0.298 68 F C 1.850 177.446 175.800 -0.339 0.000 1.096 68 F CA 1.131 59.004 58.000 -0.212 0.000 1.275 68 F CB -0.056 38.923 39.000 -0.034 0.000 1.008 68 F HN -0.080 nan 8.300 nan 0.000 0.480 69 L N -0.712 120.241 121.223 -0.450 0.000 2.083 69 L HA -0.247 4.091 4.340 -0.004 0.000 0.209 69 L C 2.300 178.916 176.870 -0.422 0.000 1.083 69 L CA 1.795 56.283 54.840 -0.587 0.000 0.752 69 L CB -1.251 40.397 42.059 -0.685 0.000 0.899 69 L HN 0.134 nan 8.230 nan 0.000 0.433 70 T N -0.369 114.004 114.554 -0.302 0.000 2.746 70 T HA -0.254 4.093 4.350 -0.004 0.000 0.267 70 T C 1.843 176.407 174.700 -0.228 0.000 1.039 70 T CA 1.582 63.552 62.100 -0.216 0.000 1.142 70 T CB -0.169 68.609 68.868 -0.149 0.000 0.866 70 T HN 0.292 nan 8.240 nan 0.000 0.444 71 M N 0.249 119.686 119.600 -0.271 0.000 2.117 71 M HA -0.058 4.420 4.480 -0.004 0.000 0.262 71 M C 2.342 178.444 176.300 -0.330 0.000 1.065 71 M CA 1.673 56.805 55.300 -0.279 0.000 1.114 71 M CB -0.227 32.183 32.600 -0.315 0.000 1.361 71 M HN 0.216 nan 8.290 nan 0.000 0.408 72 M N -0.300 119.017 119.600 -0.472 0.000 2.132 72 M HA -0.142 4.335 4.480 -0.004 0.000 0.263 72 M C 2.178 178.332 176.300 -0.243 0.000 1.065 72 M CA 1.878 56.930 55.300 -0.413 0.000 1.122 72 M CB -0.267 32.017 32.600 -0.526 0.000 1.365 72 M HN 0.495 nan 8.290 nan 0.000 0.411 73 A N 0.381 123.059 122.820 -0.236 0.000 1.902 73 A HA -0.180 4.137 4.320 -0.004 0.000 0.217 73 A C 2.093 179.610 177.584 -0.113 0.000 1.181 73 A CA 1.535 53.481 52.037 -0.151 0.000 0.623 73 A CB -0.623 18.287 19.000 -0.150 0.000 0.818 73 A HN 0.497 nan 8.150 nan 0.000 0.443 74 R N -0.338 120.087 120.500 -0.125 0.000 2.066 74 R HA -0.078 4.259 4.340 -0.004 0.000 0.232 74 R C 2.193 178.445 176.300 -0.080 0.000 1.131 74 R CA 1.594 57.639 56.100 -0.092 0.000 0.955 74 R CB -0.306 29.937 30.300 -0.095 0.000 0.851 74 R HN 0.498 nan 8.270 nan 0.000 0.432 75 K N 0.228 120.569 120.400 -0.099 0.000 2.097 75 K HA -0.071 4.247 4.320 -0.004 0.000 0.206 75 K C 2.159 178.727 176.600 -0.052 0.000 1.049 75 K CA 1.344 57.586 56.287 -0.075 0.000 0.933 75 K CB -0.037 32.408 32.500 -0.091 0.000 0.717 75 K HN 0.164 nan 8.250 nan 0.000 0.442 76 M N 0.671 120.235 119.600 -0.059 0.000 2.132 76 M HA -0.170 4.308 4.480 -0.004 0.000 0.263 76 M C 2.352 178.641 176.300 -0.019 0.000 1.065 76 M CA 1.513 56.794 55.300 -0.031 0.000 1.122 76 M CB -0.249 32.335 32.600 -0.028 0.000 1.365 76 M HN 0.041 nan 8.290 nan 0.000 0.411 77 K N 0.580 120.963 120.400 -0.028 0.000 2.026 77 K HA -0.190 4.128 4.320 -0.004 0.000 0.208 77 K C 1.360 177.953 176.600 -0.013 0.000 1.048 77 K CA 1.781 58.057 56.287 -0.019 0.000 0.929 77 K CB 0.024 32.508 32.500 -0.027 0.000 0.713 77 K HN 0.182 nan 8.250 nan 0.000 0.439 78 D N -0.072 120.317 120.400 -0.019 0.000 2.117 78 D HA -0.111 4.527 4.640 -0.004 0.000 0.198 78 D C 1.814 178.115 176.300 0.002 0.000 0.982 78 D CA 1.409 55.402 54.000 -0.012 0.000 0.828 78 D CB -0.439 40.350 40.800 -0.019 0.000 0.967 78 D HN 0.250 nan 8.370 nan 0.000 0.464 79 T N 1.041 115.596 114.554 0.001 0.000 2.746 79 T HA -0.126 4.222 4.350 -0.004 0.000 0.267 79 T C 1.312 176.025 174.700 0.022 0.000 1.039 79 T CA 1.198 63.305 62.100 0.013 0.000 1.142 79 T CB -0.204 68.670 68.868 0.010 0.000 0.866 79 T HN 0.059 nan 8.240 nan 0.000 0.444 80 D N 0.661 121.071 120.400 0.018 0.000 2.097 80 D HA -0.060 4.578 4.640 -0.004 0.000 0.195 80 D C 2.386 178.705 176.300 0.033 0.000 0.989 80 D CA 1.038 55.052 54.000 0.024 0.000 0.827 80 D CB -0.565 40.246 40.800 0.018 0.000 0.966 80 D HN 0.260 nan 8.370 nan 0.000 0.456 81 S N 0.159 115.875 115.700 0.025 0.000 2.359 81 S HA -0.230 4.237 4.470 -0.004 0.000 0.224 81 S C 1.840 176.470 174.600 0.049 0.000 1.035 81 S CA 1.755 59.972 58.200 0.029 0.000 1.018 81 S CB -0.186 63.020 63.200 0.010 0.000 0.876 81 S HN 0.304 nan 8.310 nan 0.000 0.448 82 E N 0.060 120.289 120.200 0.049 0.000 2.077 82 E HA -0.178 4.170 4.350 -0.004 0.000 0.193 82 E C 1.888 178.551 176.600 0.105 0.000 0.989 82 E CA 1.327 57.773 56.400 0.076 0.000 0.800 82 E CB -0.153 29.585 29.700 0.064 0.000 0.746 82 E HN 0.532 nan 8.360 nan 0.000 0.452 83 E N 0.605 120.852 120.200 0.078 0.000 2.106 83 E HA -0.214 4.134 4.350 -0.004 0.000 0.192 83 E C 2.000 178.659 176.600 0.099 0.000 0.984 83 E CA 1.356 57.803 56.400 0.077 0.000 0.806 83 E CB -0.247 29.484 29.700 0.052 0.000 0.750 83 E HN 0.603 nan 8.360 nan 0.000 0.458 84 E N 0.824 121.081 120.200 0.096 0.000 2.208 84 E HA -0.097 4.250 4.350 -0.004 0.000 0.193 84 E C 2.095 178.800 176.600 0.176 0.000 0.988 84 E CA 0.514 56.978 56.400 0.108 0.000 0.828 84 E CB -0.133 29.615 29.700 0.080 0.000 0.763 84 E HN 0.208 nan 8.360 nan 0.000 0.478 85 I N 0.565 121.256 120.570 0.202 0.000 2.333 85 I HA -0.126 4.042 4.170 -0.004 0.000 0.246 85 I C 2.903 179.311 176.117 0.485 0.000 1.106 85 I CA 0.678 62.176 61.300 0.331 0.000 1.411 85 I CB -0.205 37.928 38.000 0.222 0.000 1.082 85 I HN 0.073 nan 8.210 nan 0.000 0.420 86 R N 0.968 121.684 120.500 0.361 0.000 2.083 86 R HA -0.192 4.146 4.340 -0.004 0.000 0.237 86 R C 2.236 178.673 176.300 0.228 0.000 1.137 86 R CA 1.553 57.835 56.100 0.304 0.000 0.951 86 R CB -0.026 30.362 30.300 0.147 0.000 0.851 86 R HN 0.271 nan 8.270 nan 0.000 0.434 87 E N -0.037 120.264 120.200 0.167 0.000 2.106 87 E HA -0.165 4.183 4.350 -0.004 0.000 0.192 87 E C 1.894 178.547 176.600 0.088 0.000 0.984 87 E CA 1.219 57.679 56.400 0.099 0.000 0.806 87 E CB -0.200 29.537 29.700 0.061 0.000 0.750 87 E HN 0.461 nan 8.360 nan 0.000 0.458 88 A N 0.889 123.819 122.820 0.183 0.000 1.933 88 A HA -0.174 4.143 4.320 -0.004 0.000 0.218 88 A C 2.052 179.705 177.584 0.115 0.000 1.175 88 A CA 1.085 53.221 52.037 0.165 0.000 0.628 88 A CB -0.821 18.465 19.000 0.476 0.000 0.814 88 A HN 0.262 nan 8.150 nan 0.000 0.444 89 F N 0.613 120.574 119.950 0.019 0.000 2.126 89 F HA -0.202 4.323 4.527 -0.004 0.000 0.299 89 F C 2.401 178.112 175.800 -0.147 0.000 1.096 89 F CA 2.118 59.940 58.000 -0.297 0.000 1.255 89 F CB -0.178 38.702 39.000 -0.200 0.000 0.997 89 F HN 0.229 nan 8.300 nan 0.000 0.479 90 R N 0.001 120.519 120.500 0.030 0.000 2.091 90 R HA -0.146 4.191 4.340 -0.004 0.000 0.238 90 R C 2.038 178.244 176.300 -0.158 0.000 1.136 90 R CA 1.925 57.992 56.100 -0.054 0.000 0.959 90 R CB -0.622 29.675 30.300 -0.005 0.000 0.856 90 R HN 0.298 nan 8.270 nan 0.000 0.437 91 V N 0.659 120.444 119.914 -0.215 0.000 2.343 91 V HA -0.220 3.898 4.120 -0.004 0.000 0.247 91 V C 1.992 177.881 176.094 -0.341 0.000 1.051 91 V CA 1.699 63.811 62.300 -0.313 0.000 1.036 91 V CB -0.553 31.007 31.823 -0.439 0.000 0.654 91 V HN 0.226 nan 8.190 nan 0.000 0.451 92 F N 0.042 119.868 119.950 -0.207 0.000 2.234 92 F HA 0.055 4.580 4.527 -0.003 0.000 0.296 92 F C 1.418 177.035 175.800 -0.305 0.000 1.089 92 F CA 0.712 58.569 58.000 -0.238 0.000 1.343 92 F CB -0.292 38.530 39.000 -0.297 0.000 1.040 92 F HN 0.163 nan 8.300 nan 0.000 0.498 93 D N 0.688 120.908 120.400 -0.301 0.000 2.619 93 D HA 0.026 4.663 4.640 -0.004 0.000 0.224 93 D C 1.345 177.548 176.300 -0.161 0.000 1.133 93 D CA 0.202 54.007 54.000 -0.326 0.000 1.017 93 D CB 0.012 40.461 40.800 -0.586 0.000 1.077 93 D HN -0.016 nan 8.370 nan 0.000 0.503 94 K N 0.923 121.263 120.400 -0.101 0.000 2.103 94 K HA -0.139 4.179 4.320 -0.004 0.000 0.207 94 K C 1.001 177.558 176.600 -0.072 0.000 1.048 94 K CA 1.327 57.564 56.287 -0.083 0.000 0.930 94 K CB 0.149 32.596 32.500 -0.088 0.000 0.716 94 K HN 0.498 nan 8.250 nan 0.000 0.444 95 D N -0.968 119.395 120.400 -0.060 0.000 2.340 95 D HA -0.003 4.635 4.640 -0.004 0.000 0.220 95 D C 0.957 177.247 176.300 -0.017 0.000 1.039 95 D CA 0.724 54.703 54.000 -0.036 0.000 0.866 95 D CB -0.118 40.667 40.800 -0.025 0.000 0.913 95 D HN 0.231 nan 8.370 nan 0.000 0.523 96 G N 1.995 110.779 108.800 -0.027 0.000 2.203 96 G HA2 -0.392 3.566 3.960 -0.004 0.000 0.263 96 G HA3 -0.392 3.566 3.960 -0.004 0.000 0.263 96 G C 0.790 175.708 174.900 0.030 0.000 1.012 96 G CA 0.625 45.720 45.100 -0.008 0.000 0.749 96 G HN 0.596 nan 8.290 nan 0.000 0.512 97 N N 0.065 118.801 118.700 0.060 0.000 2.398 97 N HA 0.321 5.059 4.740 -0.004 0.000 0.188 97 N C 1.641 177.257 175.510 0.177 0.000 1.122 97 N CA 1.016 54.144 53.050 0.130 0.000 0.866 97 N CB -0.201 38.382 38.487 0.161 0.000 0.970 97 N HN 1.605 nan 8.380 nan 0.000 0.462 98 G N -1.071 107.794 108.800 0.108 0.000 2.157 98 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.239 98 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.239 98 G C -0.751 174.042 174.900 -0.178 0.000 0.982 98 G CA 0.204 45.306 45.100 0.004 0.000 0.650 98 G HN 0.421 nan 8.290 nan 0.000 0.527 99 Y N -0.569 119.844 120.300 0.188 0.000 2.457 99 Y HA 0.644 5.191 4.550 -0.005 0.000 0.343 99 Y C 0.495 176.396 175.900 0.001 0.000 0.994 99 Y CA -1.229 56.965 58.100 0.155 0.000 1.031 99 Y CB 1.460 39.976 38.460 0.094 0.000 1.246 99 Y HN 0.084 nan 8.280 nan 0.000 0.449 100 I N 3.430 124.066 120.570 0.109 0.000 2.312 100 I HA 0.251 4.419 4.170 -0.004 0.000 0.291 100 I C 0.320 176.469 176.117 0.053 0.000 1.031 100 I CA -0.273 61.013 61.300 -0.022 0.000 1.293 100 I CB 0.765 38.687 38.000 -0.130 0.000 1.403 100 I HN 0.661 nan 8.210 nan 0.000 0.484 101 S N 4.890 120.609 115.700 0.031 0.000 2.669 101 S HA 0.518 4.986 4.470 -0.004 0.000 0.270 101 S C 1.210 175.818 174.600 0.013 0.000 1.225 101 S CA -0.197 58.019 58.200 0.026 0.000 0.991 101 S CB 1.774 64.983 63.200 0.014 0.000 0.987 101 S HN 0.679 nan 8.310 nan 0.000 0.552 102 A N 1.338 124.165 122.820 0.012 0.000 1.902 102 A HA 0.131 4.448 4.320 -0.004 0.000 0.217 102 A C 2.393 179.988 177.584 0.020 0.000 1.181 102 A CA 1.888 53.931 52.037 0.010 0.000 0.623 102 A CB -1.742 17.264 19.000 0.009 0.000 0.818 102 A HN 1.376 nan 8.150 nan 0.000 0.443 103 A N -0.325 122.508 122.820 0.021 0.000 1.902 103 A HA -0.191 4.126 4.320 -0.004 0.000 0.217 103 A C 1.940 179.560 177.584 0.060 0.000 1.181 103 A CA 1.761 53.818 52.037 0.033 0.000 0.623 103 A CB -0.500 18.508 19.000 0.014 0.000 0.818 103 A HN 0.652 nan 8.150 nan 0.000 0.443 104 E N -0.920 119.304 120.200 0.040 0.000 2.072 104 E HA -0.141 4.206 4.350 -0.004 0.000 0.191 104 E C 1.957 178.637 176.600 0.132 0.000 0.985 104 E CA 1.045 57.483 56.400 0.064 0.000 0.801 104 E CB -0.226 29.484 29.700 0.017 0.000 0.750 104 E HN 0.474 nan 8.360 nan 0.000 0.452 105 L N 1.610 122.865 121.223 0.053 0.000 2.017 105 L HA -0.190 4.148 4.340 -0.004 0.000 0.208 105 L C 2.332 179.239 176.870 0.061 0.000 1.073 105 L CA 1.786 56.624 54.840 -0.003 0.000 0.745 105 L CB -0.422 41.586 42.059 -0.086 0.000 0.894 105 L HN -0.030 nan 8.230 nan 0.000 0.432 106 R N -1.403 119.137 120.500 0.066 0.000 2.083 106 R HA -0.266 4.072 4.340 -0.004 0.000 0.237 106 R C 2.422 178.781 176.300 0.098 0.000 1.137 106 R CA 2.012 58.152 56.100 0.068 0.000 0.951 106 R CB -0.637 29.698 30.300 0.058 0.000 0.851 106 R HN 0.640 nan 8.270 nan 0.000 0.434 107 H N -0.012 119.085 119.070 0.044 0.000 2.290 107 H HA -0.100 4.453 4.556 -0.004 0.000 0.298 107 H C 2.000 177.368 175.328 0.068 0.000 1.087 107 H CA 2.555 58.630 56.048 0.046 0.000 1.291 107 H CB -0.159 29.625 29.762 0.036 0.000 1.369 107 H HN 0.025 nan 8.280 nan 0.000 0.492 108 V N 0.432 120.471 119.914 0.209 0.000 2.358 108 V HA -0.265 3.852 4.120 -0.004 0.000 0.246 108 V C 2.535 178.706 176.094 0.128 0.000 1.047 108 V CA 1.758 64.169 62.300 0.184 0.000 1.035 108 V CB -0.468 31.584 31.823 0.382 0.000 0.658 108 V HN 0.489 nan 8.190 nan 0.000 0.452 109 M N -0.283 119.418 119.600 0.169 0.000 2.086 109 M HA -0.150 4.327 4.480 -0.004 0.000 0.261 109 M C 2.309 178.631 176.300 0.037 0.000 1.067 109 M CA 2.020 57.394 55.300 0.123 0.000 1.116 109 M CB -1.622 31.032 32.600 0.090 0.000 1.348 109 M HN 0.383 nan 8.290 nan 0.000 0.407 110 T N 0.962 115.511 114.554 -0.008 0.000 2.746 110 T HA -0.100 4.248 4.350 -0.004 0.000 0.267 110 T C 1.682 176.336 174.700 -0.077 0.000 1.039 110 T CA 1.212 63.284 62.100 -0.046 0.000 1.142 110 T CB -0.284 68.548 68.868 -0.059 0.000 0.866 110 T HN 0.397 nan 8.240 nan 0.000 0.444 111 N N 0.864 119.478 118.700 -0.143 0.000 2.396 111 N HA 0.056 4.794 4.740 -0.004 0.000 0.180 111 N C 1.040 176.510 175.510 -0.067 0.000 1.028 111 N CA 0.696 53.657 53.050 -0.148 0.000 0.893 111 N CB 0.021 38.342 38.487 -0.277 0.000 0.967 111 N HN 0.365 nan 8.380 nan 0.000 0.440 112 L N -0.177 121.026 121.223 -0.033 0.000 2.872 112 L HA 0.253 4.591 4.340 -0.004 0.000 0.245 112 L C 0.993 177.867 176.870 0.008 0.000 1.211 112 L CA -0.162 54.675 54.840 -0.006 0.000 1.013 112 L CB 0.348 42.413 42.059 0.010 0.000 1.326 112 L HN 0.113 nan 8.230 nan 0.000 0.525 113 G N 0.130 108.929 108.800 -0.002 0.000 2.175 113 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.244 113 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.244 113 G C 0.147 175.053 174.900 0.009 0.000 0.982 113 G CA 0.027 45.128 45.100 0.001 0.000 0.641 113 G HN 0.387 nan 8.290 nan 0.000 0.527 114 E N 0.219 120.430 120.200 0.018 0.000 2.373 114 E HA 0.638 4.986 4.350 -0.004 0.000 0.263 114 E C 0.235 176.842 176.600 0.011 0.000 1.073 114 E CA -0.310 56.103 56.400 0.021 0.000 0.894 114 E CB 0.541 30.262 29.700 0.036 0.000 1.008 114 E HN 0.130 nan 8.360 nan 0.000 0.420 115 K N 3.559 123.965 120.400 0.010 0.000 2.432 115 K HA 0.333 4.650 4.320 -0.004 0.000 0.226 115 K C -1.210 175.394 176.600 0.007 0.000 1.057 115 K CA -0.085 56.206 56.287 0.006 0.000 1.034 115 K CB 0.075 32.578 32.500 0.004 0.000 1.561 115 K HN 0.454 nan 8.250 nan 0.000 0.492 116 L N 3.201 124.429 121.223 0.008 0.000 2.282 116 L HA 0.391 4.729 4.340 -0.004 0.000 0.288 116 L C 0.640 177.514 176.870 0.007 0.000 1.033 116 L CA -0.737 54.108 54.840 0.008 0.000 0.807 116 L CB 1.561 43.626 42.059 0.010 0.000 1.209 116 L HN 0.602 nan 8.230 nan 0.000 0.423 117 T N -1.912 112.645 114.554 0.006 0.000 2.849 117 T HA 0.121 4.469 4.350 -0.004 0.000 0.284 117 T C 0.657 175.361 174.700 0.007 0.000 1.004 117 T CA -0.586 61.518 62.100 0.006 0.000 1.021 117 T CB 1.342 70.212 68.868 0.005 0.000 1.013 117 T HN 0.521 nan 8.240 nan 0.000 0.527 118 D N 0.003 120.408 120.400 0.008 0.000 2.219 118 D HA -0.030 4.608 4.640 -0.004 0.000 0.205 118 D C 1.870 178.173 176.300 0.006 0.000 0.970 118 D CA 1.006 55.011 54.000 0.009 0.000 0.851 118 D CB 0.038 40.844 40.800 0.011 0.000 0.943 118 D HN 0.763 nan 8.370 nan 0.000 0.488 119 E N -0.073 120.130 120.200 0.004 0.000 2.427 119 E HA -0.075 4.272 4.350 -0.004 0.000 0.196 119 E C 1.344 177.945 176.600 0.001 0.000 1.028 119 E CA 0.459 56.860 56.400 0.003 0.000 0.864 119 E CB 0.201 29.902 29.700 0.002 0.000 0.813 119 E HN 0.389 nan 8.360 nan 0.000 0.514 120 E N -0.479 119.721 120.200 0.001 0.000 2.251 120 E HA -0.041 4.306 4.350 -0.004 0.000 0.194 120 E C 1.960 178.558 176.600 -0.003 0.000 0.964 120 E CA 0.216 56.616 56.400 -0.001 0.000 0.868 120 E CB 0.458 30.158 29.700 -0.000 0.000 0.828 120 E HN 0.025 nan 8.360 nan 0.000 0.481 121 V N 2.873 122.786 119.914 -0.002 0.000 2.295 121 V HA -0.266 3.851 4.120 -0.004 0.000 0.246 121 V C 2.045 178.137 176.094 -0.004 0.000 1.049 121 V CA 2.276 64.573 62.300 -0.005 0.000 1.024 121 V CB -0.680 31.143 31.823 0.000 0.000 0.648 121 V HN 0.399 nan 8.190 nan 0.000 0.447 122 D N 0.073 120.474 120.400 0.000 0.000 2.219 122 D HA -0.206 4.432 4.640 -0.004 0.000 0.205 122 D C 1.869 178.170 176.300 0.001 0.000 0.970 122 D CA 1.150 55.151 54.000 0.002 0.000 0.851 122 D CB -0.377 40.425 40.800 0.003 0.000 0.943 122 D HN 0.454 nan 8.370 nan 0.000 0.488 123 E N 0.354 120.553 120.200 -0.001 0.000 2.077 123 E HA -0.148 4.200 4.350 -0.004 0.000 0.193 123 E C 2.031 178.629 176.600 -0.004 0.000 0.989 123 E CA 1.222 57.621 56.400 -0.002 0.000 0.800 123 E CB -0.297 29.401 29.700 -0.003 0.000 0.746 123 E HN 0.410 nan 8.360 nan 0.000 0.452 124 M N -0.355 119.241 119.600 -0.007 0.000 2.132 124 M HA -0.106 4.372 4.480 -0.004 0.000 0.263 124 M C 1.976 178.275 176.300 -0.003 0.000 1.065 124 M CA 0.936 56.229 55.300 -0.012 0.000 1.122 124 M CB -0.222 32.364 32.600 -0.023 0.000 1.365 124 M HN 0.140 nan 8.290 nan 0.000 0.411 125 I N 0.404 120.976 120.570 0.002 0.000 2.163 125 I HA -0.277 3.891 4.170 -0.004 0.000 0.243 125 I C 2.453 178.582 176.117 0.020 0.000 1.085 125 I CA 1.720 63.030 61.300 0.017 0.000 1.347 125 I CB -1.094 36.916 38.000 0.017 0.000 1.044 125 I HN 0.374 nan 8.210 nan 0.000 0.408 126 R N 0.711 121.218 120.500 0.011 0.000 2.096 126 R HA -0.152 4.185 4.340 -0.004 0.000 0.235 126 R C 2.036 178.341 176.300 0.009 0.000 1.127 126 R CA 1.119 57.226 56.100 0.011 0.000 0.968 126 R CB -0.208 30.095 30.300 0.006 0.000 0.861 126 R HN 0.561 nan 8.270 nan 0.000 0.440 127 E N 0.533 120.736 120.200 0.004 0.000 2.150 127 E HA -0.107 4.240 4.350 -0.004 0.000 0.193 127 E C 1.831 178.433 176.600 0.003 0.000 0.985 127 E CA 1.123 57.523 56.400 -0.000 0.000 0.814 127 E CB -0.004 29.691 29.700 -0.008 0.000 0.752 127 E HN 0.321 nan 8.360 nan 0.000 0.466 128 A N 1.633 124.460 122.820 0.012 0.000 2.081 128 A HA -0.068 4.250 4.320 -0.004 0.000 0.214 128 A C 1.024 178.633 177.584 0.042 0.000 1.158 128 A CA 0.295 52.346 52.037 0.024 0.000 0.724 128 A CB 0.078 19.102 19.000 0.040 0.000 0.826 128 A HN 0.043 nan 8.150 nan 0.000 0.463 129 D N 0.159 120.584 120.400 0.043 0.000 2.483 129 D HA 0.332 4.969 4.640 -0.004 0.000 0.220 129 D C 0.776 177.101 176.300 0.042 0.000 1.173 129 D CA -0.138 53.895 54.000 0.055 0.000 0.964 129 D CB -0.250 40.582 40.800 0.053 0.000 1.046 129 D HN 0.348 nan 8.370 nan 0.000 0.517 130 I N 1.521 122.117 120.570 0.043 0.000 2.406 130 I HA -0.122 4.046 4.170 -0.004 0.000 0.249 130 I C 1.665 177.802 176.117 0.033 0.000 1.122 130 I CA 0.712 62.030 61.300 0.030 0.000 1.431 130 I CB 0.014 38.028 38.000 0.024 0.000 1.087 130 I HN 0.348 nan 8.210 nan 0.000 0.424 131 D N 0.652 121.080 120.400 0.046 0.000 2.340 131 D HA 0.024 4.662 4.640 -0.004 0.000 0.220 131 D C 1.547 177.868 176.300 0.036 0.000 1.039 131 D CA 0.626 54.653 54.000 0.045 0.000 0.866 131 D CB -0.276 40.562 40.800 0.063 0.000 0.913 131 D HN 0.287 nan 8.370 nan 0.000 0.523 132 G N 1.969 110.789 108.800 0.034 0.000 2.225 132 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.267 132 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.267 132 G C 0.561 175.471 174.900 0.016 0.000 1.024 132 G CA 0.667 45.781 45.100 0.023 0.000 0.784 132 G HN 0.571 nan 8.290 nan 0.000 0.507 133 D N -0.657 119.756 120.400 0.021 0.000 2.349 133 D HA 0.309 4.947 4.640 -0.004 0.000 0.224 133 D C 1.839 178.134 176.300 -0.009 0.000 1.029 133 D CA 0.670 54.668 54.000 -0.004 0.000 0.879 133 D CB -0.634 40.151 40.800 -0.025 0.000 0.906 133 D HN 1.543 nan 8.370 nan 0.000 0.528 134 G N -0.247 108.562 108.800 0.015 0.000 2.159 134 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.256 134 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.256 134 G C 0.024 174.941 174.900 0.029 0.000 0.977 134 G CA 0.360 45.469 45.100 0.015 0.000 0.652 134 G HN 0.521 nan 8.290 nan 0.000 0.531 135 Q N -1.368 118.466 119.800 0.057 0.000 2.484 135 Q HA 0.665 5.003 4.340 -0.004 0.000 0.285 135 Q C -0.859 175.253 176.000 0.187 0.000 1.097 135 Q CA -1.034 54.836 55.803 0.111 0.000 0.802 135 Q CB 2.963 31.769 28.738 0.114 0.000 1.444 135 Q HN 0.196 nan 8.270 nan 0.000 0.429 136 V N 2.881 122.928 119.914 0.221 0.000 2.328 136 V HA 0.216 4.334 4.120 -0.004 0.000 0.278 136 V C -0.175 176.133 176.094 0.357 0.000 1.021 136 V CA -0.788 61.668 62.300 0.259 0.000 0.838 136 V CB 0.696 32.662 31.823 0.239 0.000 0.999 136 V HN 0.752 nan 8.190 nan 0.000 0.447 137 N N 3.577 122.457 118.700 0.300 0.000 2.405 137 N HA 0.097 4.834 4.740 -0.004 0.000 0.269 137 N C 0.876 176.457 175.510 0.120 0.000 1.249 137 N CA -0.486 52.656 53.050 0.153 0.000 0.974 137 N CB 0.430 38.902 38.487 -0.025 0.000 1.204 137 N HN 0.442 nan 8.380 nan 0.000 0.565 138 Y N -0.115 119.968 120.300 -0.360 0.000 2.181 138 Y HA -0.103 4.446 4.550 -0.002 0.000 0.288 138 Y C 1.671 177.458 175.900 -0.189 0.000 1.146 138 Y CA 1.959 59.660 58.100 -0.665 0.000 1.164 138 Y CB -0.263 37.677 38.460 -0.866 0.000 0.982 138 Y HN 0.703 nan 8.280 nan 0.000 0.515 139 E N 0.302 120.397 120.200 -0.174 0.000 2.058 139 E HA -0.217 4.131 4.350 -0.004 0.000 0.194 139 E C 2.033 178.562 176.600 -0.119 0.000 0.997 139 E CA 1.875 58.171 56.400 -0.174 0.000 0.801 139 E CB -0.273 29.389 29.700 -0.063 0.000 0.746 139 E HN 0.598 nan 8.360 nan 0.000 0.450 140 E N -0.054 120.136 120.200 -0.017 0.000 2.077 140 E HA -0.186 4.162 4.350 -0.004 0.000 0.193 140 E C 1.817 178.450 176.600 0.055 0.000 0.989 140 E CA 0.902 57.323 56.400 0.035 0.000 0.800 140 E CB -0.217 29.542 29.700 0.099 0.000 0.746 140 E HN 0.229 nan 8.360 nan 0.000 0.452 141 F N 0.926 120.838 119.950 -0.063 0.000 2.075 141 F HA -0.236 4.289 4.527 -0.003 0.000 0.297 141 F C 2.184 177.914 175.800 -0.117 0.000 1.113 141 F CA 1.053 59.045 58.000 -0.014 0.000 1.218 141 F CB -0.070 39.027 39.000 0.162 0.000 0.984 141 F HN -0.191 nan 8.300 nan 0.000 0.472 142 V N 0.430 120.220 119.914 -0.206 0.000 2.332 142 V HA -0.369 3.748 4.120 -0.004 0.000 0.248 142 V C 2.226 178.186 176.094 -0.223 0.000 1.055 142 V CA 2.344 64.460 62.300 -0.307 0.000 1.038 142 V CB -0.872 30.684 31.823 -0.446 0.000 0.651 142 V HN 0.434 nan 8.190 nan 0.000 0.450 143 Q N -1.216 118.484 119.800 -0.167 0.000 2.079 143 Q HA -0.192 4.146 4.340 -0.004 0.000 0.200 143 Q C 2.329 178.254 176.000 -0.125 0.000 0.974 143 Q CA 1.630 57.362 55.803 -0.119 0.000 0.840 143 Q CB -0.266 28.425 28.738 -0.078 0.000 0.898 143 Q HN 0.538 nan 8.270 nan 0.000 0.430 144 M N -0.018 119.492 119.600 -0.150 0.000 2.117 144 M HA -0.139 4.338 4.480 -0.004 0.000 0.262 144 M C 1.591 177.767 176.300 -0.206 0.000 1.065 144 M CA 1.553 56.756 55.300 -0.163 0.000 1.114 144 M CB -0.092 32.409 32.600 -0.164 0.000 1.361 144 M HN 0.254 nan 8.290 nan 0.000 0.408 145 M N -0.157 119.265 119.600 -0.298 0.000 2.506 145 M HA -0.004 4.474 4.480 -0.004 0.000 0.260 145 M C 1.643 177.845 176.300 -0.162 0.000 1.104 145 M CA 1.465 56.596 55.300 -0.282 0.000 1.112 145 M CB -1.213 31.146 32.600 -0.401 0.000 1.401 145 M HN 0.464 nan 8.290 nan 0.000 0.473 146 T N -3.122 111.348 114.554 -0.140 0.000 3.084 146 T HA 0.568 4.915 4.350 -0.004 0.000 0.270 146 T C 0.722 175.376 174.700 -0.076 0.000 1.008 146 T CA -0.036 62.008 62.100 -0.095 0.000 0.900 146 T CB 0.101 68.916 68.868 -0.087 0.000 1.084 146 T HN 0.129 nan 8.240 nan 0.000 0.538 147 A N 0.000 122.772 122.820 -0.081 0.000 2.254 147 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 147 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 147 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486