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 3ewv_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTEEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLTMMA RKMKDTDSEE EIREAFRVFD KDGNGYISAA DATA SEQUENCE ELRHVMTNLG EKLTDEEVDE MIREADIDGD GQVNYEEFVQ MMTAK 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.858 176.870 -0.020 0.000 1.165 4 L CA 0.000 54.842 54.840 0.003 0.000 0.813 4 L CB 0.000 42.081 42.059 0.036 0.000 0.961 5 T N -1.132 113.395 114.554 -0.045 0.000 2.795 5 T HA 0.191 4.533 4.350 -0.012 0.000 0.314 5 T C 0.804 175.472 174.700 -0.055 0.000 1.069 5 T CA 0.341 62.412 62.100 -0.048 0.000 1.071 5 T CB 0.833 69.666 68.868 -0.058 0.000 0.988 5 T HN 0.846 nan 8.240 nan 0.000 0.543 6 E N -0.039 120.140 120.200 -0.036 0.000 2.274 6 E HA -0.100 4.242 4.350 -0.012 0.000 0.194 6 E C 1.906 178.480 176.600 -0.044 0.000 0.996 6 E CA 0.636 57.021 56.400 -0.025 0.000 0.840 6 E CB 0.046 29.739 29.700 -0.012 0.000 0.772 6 E HN 0.808 nan 8.360 nan 0.000 0.491 7 E N 0.775 120.936 120.200 -0.065 0.000 2.385 7 E HA -0.101 4.242 4.350 -0.012 0.000 0.194 7 E C 1.952 178.460 176.600 -0.153 0.000 1.013 7 E CA 0.070 56.424 56.400 -0.077 0.000 0.866 7 E CB 0.244 29.910 29.700 -0.056 0.000 0.832 7 E HN 0.190 nan 8.360 nan 0.000 0.500 8 Q N 0.266 119.931 119.800 -0.225 0.000 2.230 8 Q HA -0.085 4.248 4.340 -0.012 0.000 0.202 8 Q C 1.918 177.502 176.000 -0.692 0.000 0.963 8 Q CA 0.704 56.208 55.803 -0.498 0.000 0.866 8 Q CB 0.212 28.695 28.738 -0.425 0.000 0.931 8 Q HN 0.334 nan 8.270 nan 0.000 0.452 9 I N 0.041 120.461 120.570 -0.250 0.000 2.235 9 I HA -0.176 3.987 4.170 -0.012 0.000 0.241 9 I C 2.390 178.573 176.117 0.111 0.000 1.085 9 I CA 0.813 62.124 61.300 0.018 0.000 1.378 9 I CB -0.387 37.675 38.000 0.103 0.000 1.076 9 I HN 0.186 nan 8.210 nan 0.000 0.415 10 A N 0.569 123.395 122.820 0.009 0.000 1.917 10 A HA -0.270 4.043 4.320 -0.012 0.000 0.219 10 A C 2.179 179.787 177.584 0.039 0.000 1.182 10 A CA 2.002 54.041 52.037 0.005 0.000 0.633 10 A CB -0.660 18.328 19.000 -0.020 0.000 0.819 10 A HN 0.457 nan 8.150 nan 0.000 0.448 11 E N -1.229 118.967 120.200 -0.006 0.000 2.106 11 E HA -0.123 4.220 4.350 -0.012 0.000 0.192 11 E C 1.506 178.319 176.600 0.355 0.000 0.984 11 E CA 1.114 57.561 56.400 0.079 0.000 0.806 11 E CB -0.202 29.472 29.700 -0.044 0.000 0.750 11 E HN 0.661 nan 8.360 nan 0.000 0.458 12 F N 0.932 121.049 119.950 0.278 0.000 2.558 12 F HA 0.015 4.535 4.527 -0.011 0.000 0.298 12 F C 2.148 178.300 175.800 0.587 0.000 1.119 12 F CA 0.645 58.930 58.000 0.476 0.000 1.451 12 F CB -0.427 38.846 39.000 0.455 0.000 1.091 12 F HN -0.102 nan 8.300 nan 0.000 0.563 13 K N 0.796 121.453 120.400 0.428 0.000 2.062 13 K HA -0.097 4.216 4.320 -0.012 0.000 0.205 13 K C 1.928 178.569 176.600 0.069 0.000 1.051 13 K CA 1.178 57.418 56.287 -0.078 0.000 0.941 13 K CB -0.274 32.003 32.500 -0.371 0.000 0.719 13 K HN -0.019 nan 8.250 nan 0.000 0.440 14 E N -0.063 120.217 120.200 0.134 0.000 2.110 14 E HA -0.156 4.187 4.350 -0.012 0.000 0.193 14 E C 1.777 178.479 176.600 0.170 0.000 0.988 14 E CA 1.219 57.691 56.400 0.121 0.000 0.804 14 E CB -0.100 29.667 29.700 0.113 0.000 0.745 14 E HN 0.414 nan 8.360 nan 0.000 0.458 15 A N 0.350 123.357 122.820 0.312 0.000 1.969 15 A HA -0.148 4.165 4.320 -0.012 0.000 0.218 15 A C 1.952 179.707 177.584 0.285 0.000 1.169 15 A CA 0.799 53.072 52.037 0.393 0.000 0.635 15 A CB -0.641 18.754 19.000 0.658 0.000 0.810 15 A HN 0.296 nan 8.150 nan 0.000 0.445 16 F N 1.075 120.948 119.950 -0.128 0.000 2.146 16 F HA -0.107 4.412 4.527 -0.014 0.000 0.298 16 F C 2.498 178.204 175.800 -0.156 0.000 1.096 16 F CA 1.654 59.334 58.000 -0.534 0.000 1.275 16 F CB -0.315 38.367 39.000 -0.530 0.000 1.008 16 F HN 0.184 nan 8.300 nan 0.000 0.480 17 S N 0.592 116.283 115.700 -0.014 0.000 2.402 17 S HA -0.163 4.300 4.470 -0.012 0.000 0.233 17 S C 2.021 176.535 174.600 -0.143 0.000 1.030 17 S CA 1.031 59.189 58.200 -0.069 0.000 1.003 17 S CB -0.432 62.761 63.200 -0.013 0.000 0.813 17 S HN 0.259 nan 8.310 nan 0.000 0.477 18 L N -0.273 120.857 121.223 -0.154 0.000 2.093 18 L HA 0.004 4.337 4.340 -0.012 0.000 0.208 18 L C 1.859 178.450 176.870 -0.464 0.000 1.085 18 L CA 1.737 56.396 54.840 -0.303 0.000 0.755 18 L CB -1.301 40.532 42.059 -0.376 0.000 0.904 18 L HN 0.350 nan 8.230 nan 0.000 0.435 19 F N 0.015 119.816 119.950 -0.248 0.000 2.147 19 F HA -0.070 4.453 4.527 -0.006 0.000 0.291 19 F C 1.412 177.012 175.800 -0.333 0.000 1.093 19 F CA 0.326 58.166 58.000 -0.266 0.000 1.263 19 F CB -0.391 38.437 39.000 -0.286 0.000 1.036 19 F HN 0.012 nan 8.300 nan 0.000 0.481 20 D N 1.019 121.198 120.400 -0.369 0.000 2.662 20 D HA 0.005 4.637 4.640 -0.012 0.000 0.228 20 D C 1.310 177.507 176.300 -0.171 0.000 1.093 20 D CA 0.175 53.972 54.000 -0.338 0.000 1.075 20 D CB -0.006 40.464 40.800 -0.550 0.000 1.122 20 D HN -0.184 nan 8.370 nan 0.000 0.475 21 K N 1.010 121.335 120.400 -0.125 0.000 2.052 21 K HA -0.195 4.117 4.320 -0.012 0.000 0.215 21 K C 1.274 177.837 176.600 -0.061 0.000 1.053 21 K CA 1.775 58.008 56.287 -0.090 0.000 0.934 21 K CB -0.361 32.096 32.500 -0.072 0.000 0.717 21 K HN 0.528 nan 8.250 nan 0.000 0.450 22 D N -1.095 119.279 120.400 -0.044 0.000 2.324 22 D HA 0.059 4.692 4.640 -0.012 0.000 0.235 22 D C 0.782 177.075 176.300 -0.012 0.000 1.095 22 D CA 0.694 54.681 54.000 -0.023 0.000 0.871 22 D CB -0.554 40.239 40.800 -0.012 0.000 0.906 22 D HN 0.255 nan 8.370 nan 0.000 0.522 23 G N 2.232 111.022 108.800 -0.017 0.000 2.337 23 G HA2 -0.343 3.609 3.960 -0.012 0.000 0.290 23 G HA3 -0.343 3.609 3.960 -0.012 0.000 0.290 23 G C 0.556 175.482 174.900 0.043 0.000 1.003 23 G CA 0.731 45.838 45.100 0.011 0.000 0.825 23 G HN 0.590 nan 8.290 nan 0.000 0.509 24 D N -0.813 119.616 120.400 0.049 0.000 2.340 24 D HA 0.308 4.941 4.640 -0.012 0.000 0.220 24 D C 1.731 178.094 176.300 0.106 0.000 1.039 24 D CA 0.517 54.554 54.000 0.061 0.000 0.866 24 D CB -0.529 40.298 40.800 0.044 0.000 0.913 24 D HN 1.462 nan 8.370 nan 0.000 0.523 25 G N 0.235 109.145 108.800 0.183 0.000 2.176 25 G HA2 -0.228 3.725 3.960 -0.012 0.000 0.253 25 G HA3 -0.228 3.725 3.960 -0.012 0.000 0.253 25 G C 0.344 175.478 174.900 0.389 0.000 0.979 25 G CA 0.558 45.826 45.100 0.281 0.000 0.641 25 G HN 0.888 nan 8.290 nan 0.000 0.530 26 T N -1.612 113.128 114.554 0.310 0.000 2.909 26 T HA 0.747 5.089 4.350 -0.012 0.000 0.299 26 T C -0.382 174.386 174.700 0.113 0.000 1.073 26 T CA -0.877 61.393 62.100 0.283 0.000 0.999 26 T CB 2.504 71.466 68.868 0.158 0.000 1.098 26 T HN 0.588 nan 8.240 nan 0.000 0.477 27 I N 3.110 123.728 120.570 0.080 0.000 2.336 27 I HA 0.442 4.605 4.170 -0.012 0.000 0.292 27 I C 1.056 177.196 176.117 0.037 0.000 0.991 27 I CA -0.689 60.596 61.300 -0.025 0.000 1.227 27 I CB 1.959 39.921 38.000 -0.062 0.000 1.366 27 I HN 0.968 nan 8.210 nan 0.000 0.466 28 T N -0.243 114.326 114.554 0.026 0.000 2.923 28 T HA 0.237 4.580 4.350 -0.012 0.000 0.281 28 T C 1.243 175.963 174.700 0.034 0.000 0.995 28 T CA -0.082 62.037 62.100 0.032 0.000 0.985 28 T CB 1.458 70.340 68.868 0.024 0.000 1.114 28 T HN 0.716 nan 8.240 nan 0.000 0.548 29 T N -1.172 113.400 114.554 0.030 0.000 2.821 29 T HA -0.045 4.297 4.350 -0.012 0.000 0.267 29 T C 1.697 176.415 174.700 0.029 0.000 1.046 29 T CA 0.732 62.850 62.100 0.030 0.000 1.139 29 T CB -0.505 68.377 68.868 0.024 0.000 0.871 29 T HN 0.656 nan 8.240 nan 0.000 0.454 30 K N 1.244 121.657 120.400 0.022 0.000 2.020 30 K HA -0.164 4.149 4.320 -0.012 0.000 0.212 30 K C 2.539 179.150 176.600 0.018 0.000 1.050 30 K CA 2.077 58.373 56.287 0.016 0.000 0.929 30 K CB -0.210 32.296 32.500 0.010 0.000 0.714 30 K HN 0.523 nan 8.250 nan 0.000 0.443 31 E N 0.504 120.717 120.200 0.021 0.000 2.107 31 E HA -0.151 4.192 4.350 -0.012 0.000 0.191 31 E C 1.942 178.581 176.600 0.064 0.000 0.982 31 E CA 0.503 56.915 56.400 0.021 0.000 0.809 31 E CB 0.022 29.724 29.700 0.005 0.000 0.756 31 E HN 0.095 nan 8.360 nan 0.000 0.459 32 L N 0.586 121.871 121.223 0.102 0.000 2.056 32 L HA -0.036 4.296 4.340 -0.012 0.000 0.207 32 L C 2.135 179.065 176.870 0.100 0.000 1.078 32 L CA 2.122 57.059 54.840 0.163 0.000 0.749 32 L CB -0.961 41.173 42.059 0.126 0.000 0.901 32 L HN 0.114 nan 8.230 nan 0.000 0.433 33 G N -1.415 107.419 108.800 0.057 0.000 2.574 33 G HA2 -0.453 3.500 3.960 -0.012 0.000 0.220 33 G HA3 -0.453 3.500 3.960 -0.012 0.000 0.220 33 G C 1.576 176.487 174.900 0.019 0.000 1.173 33 G CA 1.799 46.919 45.100 0.033 0.000 0.772 33 G HN 0.526 nan 8.290 nan 0.000 0.585 34 T N -1.093 113.465 114.554 0.007 0.000 2.951 34 T HA 0.019 4.362 4.350 -0.012 0.000 0.268 34 T C 2.322 176.997 174.700 -0.041 0.000 1.073 34 T CA 1.552 63.640 62.100 -0.020 0.000 1.134 34 T CB -0.176 68.675 68.868 -0.028 0.000 0.884 34 T HN 0.040 nan 8.240 nan 0.000 0.479 35 V N 1.738 121.632 119.914 -0.033 0.000 2.270 35 V HA -0.100 4.013 4.120 -0.012 0.000 0.245 35 V C 2.846 178.918 176.094 -0.036 0.000 1.043 35 V CA 1.714 63.967 62.300 -0.078 0.000 1.014 35 V CB -0.648 31.116 31.823 -0.099 0.000 0.645 35 V HN 0.397 nan 8.190 nan 0.000 0.447 36 M N -0.277 119.338 119.600 0.025 0.000 2.159 36 M HA -0.125 4.348 4.480 -0.012 0.000 0.263 36 M C 2.226 178.521 176.300 -0.007 0.000 1.063 36 M CA 1.544 56.861 55.300 0.028 0.000 1.110 36 M CB -1.378 31.253 32.600 0.052 0.000 1.374 36 M HN 0.276 nan 8.290 nan 0.000 0.411 37 R N -0.126 120.366 120.500 -0.015 0.000 2.115 37 R HA -0.068 4.265 4.340 -0.012 0.000 0.230 37 R C 2.265 178.535 176.300 -0.050 0.000 1.111 37 R CA 1.642 57.726 56.100 -0.026 0.000 0.976 37 R CB -0.507 29.780 30.300 -0.021 0.000 0.870 37 R HN 0.534 nan 8.270 nan 0.000 0.445 38 S N 0.489 116.147 115.700 -0.069 0.000 2.507 38 S HA -0.021 4.441 4.470 -0.012 0.000 0.235 38 S C 1.543 176.065 174.600 -0.130 0.000 0.988 38 S CA 0.714 58.853 58.200 -0.102 0.000 0.944 38 S CB -0.055 63.072 63.200 -0.122 0.000 0.762 38 S HN 0.242 nan 8.310 nan 0.000 0.526 39 L N 1.049 122.205 121.223 -0.112 0.000 2.741 39 L HA 0.408 4.740 4.340 -0.012 0.000 0.237 39 L C 1.565 178.377 176.870 -0.098 0.000 1.178 39 L CA 0.110 54.868 54.840 -0.137 0.000 0.973 39 L CB -0.326 41.660 42.059 -0.122 0.000 1.255 39 L HN 0.506 nan 8.230 nan 0.000 0.498 40 G N -0.194 108.564 108.800 -0.070 0.000 2.168 40 G HA2 -0.258 3.695 3.960 -0.012 0.000 0.257 40 G HA3 -0.258 3.695 3.960 -0.012 0.000 0.257 40 G C 0.340 175.225 174.900 -0.026 0.000 0.997 40 G CA 0.206 45.279 45.100 -0.044 0.000 0.708 40 G HN 0.432 nan 8.290 nan 0.000 0.520 41 Q N -0.663 119.125 119.800 -0.020 0.000 2.169 41 Q HA 0.501 4.834 4.340 -0.012 0.000 0.234 41 Q C -0.115 175.886 176.000 0.001 0.000 0.980 41 Q CA -0.763 55.039 55.803 -0.001 0.000 0.941 41 Q CB 0.976 29.721 28.738 0.013 0.000 1.199 41 Q HN 0.189 nan 8.270 nan 0.000 0.496 42 N N 1.443 120.149 118.700 0.009 0.000 2.697 42 N HA 0.213 4.946 4.740 -0.012 0.000 0.253 42 N C -2.622 172.896 175.510 0.013 0.000 1.604 42 N CA -0.746 52.309 53.050 0.008 0.000 0.772 42 N CB 1.101 39.591 38.487 0.004 0.000 1.267 42 N HN 0.370 nan 8.380 nan 0.000 0.510 43 P HA 0.143 nan 4.420 nan 0.000 0.275 43 P C 0.483 177.793 177.300 0.016 0.000 1.227 43 P CA -0.016 63.095 63.100 0.020 0.000 0.781 43 P CB 0.642 32.358 31.700 0.027 0.000 0.906 44 T N -0.953 113.610 114.554 0.014 0.000 2.748 44 T HA -0.005 4.337 4.350 -0.012 0.000 0.304 44 T C 1.434 176.142 174.700 0.013 0.000 1.041 44 T CA -0.331 61.776 62.100 0.012 0.000 1.033 44 T CB 0.517 69.391 68.868 0.010 0.000 0.995 44 T HN 0.564 nan 8.240 nan 0.000 0.536 45 E N 1.070 121.276 120.200 0.011 0.000 2.110 45 E HA -0.173 4.170 4.350 -0.012 0.000 0.193 45 E C 2.150 178.757 176.600 0.012 0.000 0.988 45 E CA 1.646 58.053 56.400 0.012 0.000 0.804 45 E CB -1.073 28.633 29.700 0.010 0.000 0.745 45 E HN 0.796 nan 8.360 nan 0.000 0.458 46 A N 1.244 124.070 122.820 0.011 0.000 1.968 46 A HA -0.119 4.193 4.320 -0.012 0.000 0.217 46 A C 2.094 179.684 177.584 0.011 0.000 1.169 46 A CA 1.237 53.280 52.037 0.010 0.000 0.638 46 A CB -0.407 18.598 19.000 0.008 0.000 0.812 46 A HN 0.313 nan 8.150 nan 0.000 0.446 47 E N -0.007 120.201 120.200 0.013 0.000 2.038 47 E HA -0.179 4.163 4.350 -0.012 0.000 0.195 47 E C 1.857 178.467 176.600 0.017 0.000 1.000 47 E CA 1.362 57.771 56.400 0.014 0.000 0.803 47 E CB -0.315 29.395 29.700 0.017 0.000 0.750 47 E HN 0.615 nan 8.360 nan 0.000 0.448 48 L N 0.671 121.906 121.223 0.019 0.000 2.127 48 L HA -0.260 4.072 4.340 -0.012 0.000 0.211 48 L C 2.505 179.386 176.870 0.019 0.000 1.089 48 L CA 1.208 56.062 54.840 0.023 0.000 0.757 48 L CB -0.295 41.779 42.059 0.025 0.000 0.899 48 L HN 0.189 nan 8.230 nan 0.000 0.434 49 Q N -0.523 119.286 119.800 0.015 0.000 2.172 49 Q HA -0.177 4.156 4.340 -0.012 0.000 0.200 49 Q C 1.729 177.735 176.000 0.009 0.000 0.964 49 Q CA 1.165 56.975 55.803 0.013 0.000 0.855 49 Q CB 0.073 28.817 28.738 0.011 0.000 0.918 49 Q HN 0.442 nan 8.270 nan 0.000 0.444 50 D N 0.340 120.745 120.400 0.008 0.000 2.084 50 D HA -0.156 4.476 4.640 -0.012 0.000 0.194 50 D C 1.781 178.081 176.300 0.000 0.000 0.990 50 D CA 1.299 55.302 54.000 0.004 0.000 0.826 50 D CB -0.090 40.713 40.800 0.005 0.000 0.971 50 D HN 0.209 nan 8.370 nan 0.000 0.453 51 M N -0.264 119.338 119.600 0.003 0.000 2.065 51 M HA -0.172 4.301 4.480 -0.012 0.000 0.259 51 M C 2.161 178.455 176.300 -0.010 0.000 1.069 51 M CA 1.112 56.409 55.300 -0.005 0.000 1.110 51 M CB -0.242 32.359 32.600 0.003 0.000 1.328 51 M HN -0.022 nan 8.290 nan 0.000 0.405 52 I N 0.529 121.100 120.570 0.001 0.000 2.286 52 I HA -0.249 3.914 4.170 -0.012 0.000 0.248 52 I C 1.895 178.016 176.117 0.006 0.000 1.115 52 I CA 1.527 62.831 61.300 0.008 0.000 1.392 52 I CB -0.452 37.560 38.000 0.020 0.000 1.065 52 I HN 0.276 nan 8.210 nan 0.000 0.418 53 N N 0.169 118.871 118.700 0.003 0.000 2.188 53 N HA -0.144 4.589 4.740 -0.012 0.000 0.184 53 N C 1.563 177.068 175.510 -0.008 0.000 1.018 53 N CA 0.890 53.940 53.050 0.000 0.000 0.858 53 N CB -0.028 38.459 38.487 0.000 0.000 0.989 53 N HN 0.207 nan 8.380 nan 0.000 0.426 54 E N -0.334 119.857 120.200 -0.015 0.000 2.478 54 E HA -0.017 4.326 4.350 -0.012 0.000 0.198 54 E C 1.152 177.729 176.600 -0.038 0.000 1.046 54 E CA 0.388 56.773 56.400 -0.026 0.000 0.870 54 E CB 0.308 29.991 29.700 -0.029 0.000 0.818 54 E HN 0.280 nan 8.360 nan 0.000 0.527 55 V N -0.144 119.751 119.914 -0.033 0.000 3.151 55 V HA -0.014 4.098 4.120 -0.012 0.000 0.241 55 V C 0.786 176.872 176.094 -0.014 0.000 1.173 55 V CA 0.019 62.295 62.300 -0.039 0.000 1.154 55 V CB -0.002 31.795 31.823 -0.043 0.000 0.898 55 V HN 0.036 nan 8.190 nan 0.000 0.473 56 D N 1.764 122.166 120.400 0.003 0.000 2.422 56 D HA 0.196 4.828 4.640 -0.012 0.000 0.263 56 D C 1.318 177.619 176.300 0.002 0.000 1.334 56 D CA 0.723 54.731 54.000 0.014 0.000 1.105 56 D CB 0.933 41.745 40.800 0.021 0.000 1.107 56 D HN 0.295 nan 8.370 nan 0.000 0.522 57 A N 3.958 126.775 122.820 -0.005 0.000 1.933 57 A HA -0.184 4.128 4.320 -0.012 0.000 0.218 57 A C 1.729 179.310 177.584 -0.005 0.000 1.175 57 A CA 1.547 53.577 52.037 -0.012 0.000 0.628 57 A CB -0.220 18.768 19.000 -0.021 0.000 0.814 57 A HN 0.650 nan 8.150 nan 0.000 0.444 58 D N -1.717 118.684 120.400 0.002 0.000 2.328 58 D HA 0.247 4.879 4.640 -0.012 0.000 0.221 58 D C 1.078 177.383 176.300 0.008 0.000 1.072 58 D CA 0.653 54.656 54.000 0.004 0.000 0.850 58 D CB -0.852 39.952 40.800 0.007 0.000 0.922 58 D HN 0.720 nan 8.370 nan 0.000 0.516 59 G N 2.090 110.895 108.800 0.009 0.000 2.283 59 G HA2 -0.377 3.575 3.960 -0.012 0.000 0.280 59 G HA3 -0.377 3.575 3.960 -0.012 0.000 0.280 59 G C 0.640 175.548 174.900 0.014 0.000 1.029 59 G CA 0.590 45.696 45.100 0.010 0.000 0.840 59 G HN 0.599 nan 8.290 nan 0.000 0.505 60 N N -0.221 118.491 118.700 0.019 0.000 2.270 60 N HA 0.364 5.097 4.740 -0.012 0.000 0.198 60 N C 1.638 177.163 175.510 0.025 0.000 1.117 60 N CA 0.677 53.740 53.050 0.022 0.000 0.845 60 N CB -0.012 38.490 38.487 0.025 0.000 0.980 60 N HN 1.519 nan 8.380 nan 0.000 0.486 61 G N -0.632 108.183 108.800 0.025 0.000 2.217 61 G HA2 -0.277 3.675 3.960 -0.012 0.000 0.246 61 G HA3 -0.277 3.675 3.960 -0.012 0.000 0.246 61 G C 0.145 175.066 174.900 0.036 0.000 0.990 61 G CA 0.636 45.752 45.100 0.027 0.000 0.627 61 G HN 0.852 nan 8.290 nan 0.000 0.522 62 T N -1.165 113.417 114.554 0.047 0.000 2.864 62 T HA 0.767 5.110 4.350 -0.012 0.000 0.289 62 T C -0.186 174.567 174.700 0.088 0.000 1.082 62 T CA -0.914 61.226 62.100 0.066 0.000 1.009 62 T CB 2.357 71.270 68.868 0.074 0.000 1.234 62 T HN 0.578 nan 8.240 nan 0.000 0.526 63 I N 2.544 123.192 120.570 0.130 0.000 2.336 63 I HA 0.396 4.559 4.170 -0.012 0.000 0.292 63 I C -0.425 175.873 176.117 0.302 0.000 0.991 63 I CA -0.721 60.697 61.300 0.197 0.000 1.227 63 I CB 1.049 39.201 38.000 0.252 0.000 1.366 63 I HN 0.831 nan 8.210 nan 0.000 0.466 64 D N 4.461 124.995 120.400 0.224 0.000 2.440 64 D HA 0.142 4.774 4.640 -0.012 0.000 0.258 64 D C 0.722 177.044 176.300 0.036 0.000 1.092 64 D CA -0.693 53.422 54.000 0.192 0.000 1.016 64 D CB 0.944 41.801 40.800 0.095 0.000 1.141 64 D HN 0.374 nan 8.370 nan 0.000 0.552 65 F N 0.517 120.187 119.950 -0.466 0.000 2.134 65 F HA 0.042 4.566 4.527 -0.004 0.000 0.299 65 F C -1.123 174.571 175.800 -0.178 0.000 1.097 65 F CA 0.664 58.262 58.000 -0.671 0.000 1.264 65 F CB -1.307 37.203 39.000 -0.815 0.000 1.001 65 F HN 0.264 nan 8.300 nan 0.000 0.479 66 P HA -0.192 nan 4.420 nan 0.000 0.216 66 P C 1.225 178.394 177.300 -0.218 0.000 1.150 66 P CA 2.153 65.099 63.100 -0.256 0.000 0.837 66 P CB -0.095 31.547 31.700 -0.097 0.000 0.786 67 E N -1.854 118.281 120.200 -0.109 0.000 2.107 67 E HA -0.150 4.193 4.350 -0.012 0.000 0.191 67 E C 1.792 178.358 176.600 -0.056 0.000 0.982 67 E CA 0.653 57.018 56.400 -0.058 0.000 0.809 67 E CB -0.622 29.086 29.700 0.012 0.000 0.756 67 E HN 0.201 nan 8.360 nan 0.000 0.459 68 F N 1.462 121.310 119.950 -0.170 0.000 2.134 68 F HA -0.153 4.366 4.527 -0.013 0.000 0.299 68 F C 2.054 177.686 175.800 -0.281 0.000 1.097 68 F CA 1.073 58.995 58.000 -0.130 0.000 1.264 68 F CB -0.016 39.065 39.000 0.136 0.000 1.001 68 F HN -0.022 nan 8.300 nan 0.000 0.479 69 L N -0.539 120.458 121.223 -0.377 0.000 2.083 69 L HA -0.227 4.106 4.340 -0.012 0.000 0.209 69 L C 2.098 178.820 176.870 -0.247 0.000 1.083 69 L CA 2.022 56.624 54.840 -0.397 0.000 0.752 69 L CB -0.696 40.963 42.059 -0.667 0.000 0.899 69 L HN 0.181 nan 8.230 nan 0.000 0.433 70 T N -0.307 114.108 114.554 -0.233 0.000 2.821 70 T HA -0.238 4.104 4.350 -0.012 0.000 0.267 70 T C 1.784 176.366 174.700 -0.197 0.000 1.046 70 T CA 1.583 63.582 62.100 -0.170 0.000 1.139 70 T CB -0.142 68.647 68.868 -0.131 0.000 0.871 70 T HN 0.342 nan 8.240 nan 0.000 0.454 71 M N 0.548 119.988 119.600 -0.267 0.000 2.065 71 M HA -0.119 4.354 4.480 -0.012 0.000 0.259 71 M C 2.096 178.171 176.300 -0.376 0.000 1.069 71 M CA 1.662 56.773 55.300 -0.315 0.000 1.110 71 M CB -0.205 32.149 32.600 -0.411 0.000 1.328 71 M HN 0.138 nan 8.290 nan 0.000 0.405 72 M N 0.155 119.430 119.600 -0.543 0.000 2.080 72 M HA -0.142 4.331 4.480 -0.012 0.000 0.260 72 M C 2.462 178.530 176.300 -0.386 0.000 1.068 72 M CA 2.008 56.898 55.300 -0.683 0.000 1.109 72 M CB -1.848 30.044 32.600 -1.180 0.000 1.342 72 M HN 0.463 nan 8.290 nan 0.000 0.405 73 A N 0.280 122.992 122.820 -0.179 0.000 1.902 73 A HA -0.023 4.289 4.320 -0.012 0.000 0.217 73 A C 1.679 179.240 177.584 -0.038 0.000 1.181 73 A CA 2.027 54.066 52.037 0.003 0.000 0.623 73 A CB -0.792 18.224 19.000 0.026 0.000 0.818 73 A HN 0.511 nan 8.150 nan 0.000 0.443 74 R N -0.757 119.690 120.500 -0.088 0.000 2.371 74 R HA 0.625 4.958 4.340 -0.012 0.000 0.312 74 R C -0.516 175.734 176.300 -0.083 0.000 0.980 74 R CA 0.212 56.270 56.100 -0.070 0.000 0.867 74 R CB -0.247 30.014 30.300 -0.064 0.000 1.163 74 R HN 1.197 nan 8.270 nan 0.000 0.492 75 K N 1.125 121.486 120.400 -0.066 0.000 2.587 75 K HA 0.795 5.108 4.320 -0.012 0.000 0.256 75 K C 0.124 176.697 176.600 -0.045 0.000 0.974 75 K CA 0.051 56.301 56.287 -0.062 0.000 0.855 75 K CB 0.360 32.813 32.500 -0.078 0.000 1.292 75 K HN 2.010 nan 8.250 nan 0.000 0.444 76 M N 1.555 121.133 119.600 -0.038 0.000 2.131 76 M HA 0.570 5.042 4.480 -0.012 0.000 0.283 76 M C 2.183 178.464 176.300 -0.031 0.000 1.225 76 M CA 1.409 56.691 55.300 -0.030 0.000 1.153 76 M CB -1.266 31.319 32.600 -0.025 0.000 1.380 76 M HN 1.980 nan 8.290 nan 0.000 0.458 77 K N 0.660 121.044 120.400 -0.026 0.000 2.015 77 K HA 0.068 4.380 4.320 -0.012 0.000 0.216 77 K C 1.266 177.850 176.600 -0.027 0.000 1.052 77 K CA 2.829 59.100 56.287 -0.026 0.000 0.937 77 K CB -2.365 30.122 32.500 -0.021 0.000 0.719 77 K HN 2.089 nan 8.250 nan 0.000 0.446 78 D N 0.115 120.501 120.400 -0.023 0.000 2.752 78 D HA 0.355 4.987 4.640 -0.012 0.000 0.225 78 D C 0.363 176.650 176.300 -0.021 0.000 1.104 78 D CA 1.005 54.994 54.000 -0.020 0.000 0.832 78 D CB -0.249 40.541 40.800 -0.017 0.000 1.161 78 D HN 0.705 nan 8.370 nan 0.000 0.505 79 T N -0.271 114.274 114.554 -0.015 0.000 2.762 79 T HA 0.582 4.925 4.350 -0.012 0.000 0.301 79 T C 0.007 174.707 174.700 -0.000 0.000 1.299 79 T CA 0.646 62.738 62.100 -0.013 0.000 1.005 79 T CB 0.829 69.684 68.868 -0.023 0.000 1.377 79 T HN 1.060 nan 8.240 nan 0.000 0.504 80 D N 0.723 121.129 120.400 0.010 0.000 2.341 80 D HA 0.372 5.005 4.640 -0.012 0.000 0.233 80 D C 0.820 177.140 176.300 0.033 0.000 1.270 80 D CA 0.444 54.461 54.000 0.028 0.000 0.883 80 D CB -0.223 40.606 40.800 0.049 0.000 1.207 80 D HN 0.879 nan 8.370 nan 0.000 0.471 81 S N -1.158 114.567 115.700 0.041 0.000 2.585 81 S HA 0.293 4.756 4.470 -0.012 0.000 0.273 81 S C 0.903 175.548 174.600 0.074 0.000 1.339 81 S CA 0.224 58.452 58.200 0.047 0.000 1.028 81 S CB 1.048 64.274 63.200 0.042 0.000 0.906 81 S HN 0.711 nan 8.310 nan 0.000 0.528 82 E N -0.278 119.971 120.200 0.081 0.000 2.526 82 E HA -0.054 4.289 4.350 -0.012 0.000 0.198 82 E C 1.121 177.798 176.600 0.129 0.000 1.091 82 E CA 0.659 57.138 56.400 0.131 0.000 0.880 82 E CB -0.132 29.645 29.700 0.128 0.000 0.873 82 E HN 0.842 nan 8.360 nan 0.000 0.527 83 E N 1.210 121.466 120.200 0.094 0.000 2.162 83 E HA -0.064 4.278 4.350 -0.012 0.000 0.193 83 E C 1.564 178.224 176.600 0.101 0.000 0.953 83 E CA 0.356 56.802 56.400 0.078 0.000 0.849 83 E CB 0.273 30.003 29.700 0.050 0.000 0.810 83 E HN 0.298 nan 8.360 nan 0.000 0.470 84 E N 0.449 120.710 120.200 0.102 0.000 2.153 84 E HA -0.167 4.176 4.350 -0.012 0.000 0.194 84 E C 1.987 178.694 176.600 0.177 0.000 0.988 84 E CA 0.932 57.402 56.400 0.117 0.000 0.811 84 E CB 0.037 29.791 29.700 0.091 0.000 0.746 84 E HN 0.351 nan 8.360 nan 0.000 0.466 85 I N 0.441 121.137 120.570 0.211 0.000 2.286 85 I HA -0.205 3.958 4.170 -0.012 0.000 0.245 85 I C 2.562 178.921 176.117 0.403 0.000 1.104 85 I CA 0.684 62.177 61.300 0.322 0.000 1.397 85 I CB -0.097 38.062 38.000 0.265 0.000 1.072 85 I HN -0.032 nan 8.210 nan 0.000 0.417 86 R N 1.416 122.120 120.500 0.339 0.000 2.080 86 R HA -0.197 4.136 4.340 -0.012 0.000 0.236 86 R C 2.096 178.526 176.300 0.217 0.000 1.137 86 R CA 1.768 58.032 56.100 0.274 0.000 0.943 86 R CB -0.251 30.105 30.300 0.094 0.000 0.846 86 R HN 0.344 nan 8.270 nan 0.000 0.431 87 E N -0.688 119.609 120.200 0.163 0.000 2.153 87 E HA -0.160 4.183 4.350 -0.012 0.000 0.194 87 E C 1.877 178.566 176.600 0.148 0.000 0.988 87 E CA 1.206 57.679 56.400 0.122 0.000 0.811 87 E CB -0.147 29.612 29.700 0.098 0.000 0.746 87 E HN 0.465 nan 8.360 nan 0.000 0.466 88 A N 0.978 123.935 122.820 0.228 0.000 1.855 88 A HA -0.186 4.126 4.320 -0.012 0.000 0.215 88 A C 2.008 179.713 177.584 0.202 0.000 1.191 88 A CA 1.132 53.365 52.037 0.327 0.000 0.613 88 A CB -0.822 18.487 19.000 0.516 0.000 0.829 88 A HN 0.349 nan 8.150 nan 0.000 0.442 89 F N 0.936 120.679 119.950 -0.346 0.000 2.154 89 F HA -0.204 4.315 4.527 -0.013 0.000 0.301 89 F C 2.307 177.981 175.800 -0.210 0.000 1.087 89 F CA 1.985 59.494 58.000 -0.817 0.000 1.274 89 F CB -0.159 38.507 39.000 -0.558 0.000 1.009 89 F HN 0.131 nan 8.300 nan 0.000 0.485 90 R N -0.201 120.256 120.500 -0.073 0.000 2.235 90 R HA -0.045 4.288 4.340 -0.012 0.000 0.213 90 R C 2.312 178.536 176.300 -0.126 0.000 1.059 90 R CA 1.067 57.092 56.100 -0.126 0.000 0.997 90 R CB -0.578 29.715 30.300 -0.011 0.000 0.884 90 R HN 0.456 nan 8.270 nan 0.000 0.462 91 V N -1.301 118.562 119.914 -0.085 0.000 2.515 91 V HA -0.159 3.953 4.120 -0.012 0.000 0.250 91 V C 1.573 177.466 176.094 -0.334 0.000 1.058 91 V CA 1.566 63.750 62.300 -0.192 0.000 1.064 91 V CB -0.463 31.225 31.823 -0.224 0.000 0.675 91 V HN 0.060 nan 8.190 nan 0.000 0.461 92 F N 0.716 120.545 119.950 -0.201 0.000 2.262 92 F HA 0.286 4.804 4.527 -0.014 0.000 0.292 92 F C 1.457 177.096 175.800 -0.268 0.000 1.081 92 F CA 1.032 58.918 58.000 -0.191 0.000 1.355 92 F CB -0.201 38.694 39.000 -0.174 0.000 1.069 92 F HN 0.181 nan 8.300 nan 0.000 0.506 93 D N 0.933 121.140 120.400 -0.320 0.000 2.600 93 D HA 0.026 4.659 4.640 -0.012 0.000 0.226 93 D C 1.305 177.504 176.300 -0.169 0.000 1.119 93 D CA 0.186 53.979 54.000 -0.345 0.000 1.051 93 D CB 0.077 40.456 40.800 -0.702 0.000 1.106 93 D HN -0.183 nan 8.370 nan 0.000 0.491 94 K N 1.094 121.441 120.400 -0.088 0.000 2.074 94 K HA -0.160 4.152 4.320 -0.012 0.000 0.209 94 K C 1.141 177.712 176.600 -0.049 0.000 1.048 94 K CA 1.342 57.595 56.287 -0.056 0.000 0.926 94 K CB -0.211 32.273 32.500 -0.026 0.000 0.713 94 K HN 0.531 nan 8.250 nan 0.000 0.444 95 D N -1.685 118.693 120.400 -0.036 0.000 2.339 95 D HA 0.096 4.728 4.640 -0.012 0.000 0.217 95 D C 1.037 177.333 176.300 -0.007 0.000 1.050 95 D CA 0.698 54.686 54.000 -0.020 0.000 0.856 95 D CB -0.008 40.787 40.800 -0.009 0.000 0.922 95 D HN 0.240 nan 8.370 nan 0.000 0.518 96 G N 1.944 110.734 108.800 -0.018 0.000 2.184 96 G HA2 -0.403 3.549 3.960 -0.012 0.000 0.264 96 G HA3 -0.403 3.549 3.960 -0.012 0.000 0.264 96 G C 0.977 175.902 174.900 0.041 0.000 0.975 96 G CA 0.505 45.605 45.100 0.000 0.000 0.642 96 G HN 0.558 nan 8.290 nan 0.000 0.536 97 N N 0.951 119.692 118.700 0.068 0.000 2.550 97 N HA 0.275 5.007 4.740 -0.012 0.000 0.186 97 N C 1.777 177.398 175.510 0.185 0.000 1.110 97 N CA 1.622 54.751 53.050 0.133 0.000 0.912 97 N CB -0.447 38.135 38.487 0.158 0.000 0.968 97 N HN 1.758 nan 8.380 nan 0.000 0.448 98 G N -1.390 107.498 108.800 0.145 0.000 2.194 98 G HA2 -0.232 3.721 3.960 -0.012 0.000 0.236 98 G HA3 -0.232 3.721 3.960 -0.012 0.000 0.236 98 G C -0.618 174.216 174.900 -0.111 0.000 0.987 98 G CA 0.160 45.304 45.100 0.073 0.000 0.635 98 G HN 0.408 nan 8.290 nan 0.000 0.520 99 Y N 0.129 120.571 120.300 0.236 0.000 2.338 99 Y HA 0.644 5.187 4.550 -0.012 0.000 0.333 99 Y C 0.618 176.576 175.900 0.097 0.000 0.968 99 Y CA -1.117 57.103 58.100 0.201 0.000 1.123 99 Y CB 1.328 39.864 38.460 0.127 0.000 1.165 99 Y HN 0.107 nan 8.280 nan 0.000 0.452 100 I N 3.816 124.511 120.570 0.208 0.000 2.379 100 I HA 0.164 4.327 4.170 -0.012 0.000 0.290 100 I C 0.478 176.696 176.117 0.169 0.000 1.063 100 I CA -0.002 61.374 61.300 0.127 0.000 1.351 100 I CB 0.367 38.433 38.000 0.110 0.000 1.410 100 I HN 0.623 nan 8.210 nan 0.000 0.505 101 S N 4.956 120.737 115.700 0.134 0.000 2.707 101 S HA 0.574 5.037 4.470 -0.012 0.000 0.276 101 S C 1.285 175.947 174.600 0.102 0.000 1.179 101 S CA -0.232 58.035 58.200 0.111 0.000 0.992 101 S CB 1.728 64.976 63.200 0.080 0.000 1.030 101 S HN 0.663 nan 8.310 nan 0.000 0.554 102 A N 1.243 124.113 122.820 0.083 0.000 1.917 102 A HA 0.030 4.342 4.320 -0.012 0.000 0.219 102 A C 2.381 180.013 177.584 0.080 0.000 1.182 102 A CA 2.200 54.283 52.037 0.078 0.000 0.633 102 A CB -1.781 17.254 19.000 0.058 0.000 0.819 102 A HN 1.430 nan 8.150 nan 0.000 0.448 103 A N -0.644 122.216 122.820 0.066 0.000 1.972 103 A HA -0.140 4.173 4.320 -0.012 0.000 0.219 103 A C 1.925 179.559 177.584 0.085 0.000 1.169 103 A CA 1.638 53.712 52.037 0.061 0.000 0.635 103 A CB -0.407 18.612 19.000 0.032 0.000 0.810 103 A HN 0.679 nan 8.150 nan 0.000 0.446 104 E N -0.413 119.843 120.200 0.093 0.000 2.033 104 E HA -0.061 4.281 4.350 -0.012 0.000 0.189 104 E C 2.001 178.697 176.600 0.161 0.000 0.979 104 E CA 0.700 57.168 56.400 0.113 0.000 0.802 104 E CB -0.279 29.474 29.700 0.087 0.000 0.763 104 E HN 0.553 nan 8.360 nan 0.000 0.449 105 L N 1.215 122.554 121.223 0.194 0.000 2.021 105 L HA -0.306 4.026 4.340 -0.012 0.000 0.215 105 L C 2.806 179.764 176.870 0.146 0.000 1.074 105 L CA 1.598 56.575 54.840 0.230 0.000 0.760 105 L CB -0.239 41.944 42.059 0.206 0.000 0.889 105 L HN 0.128 nan 8.230 nan 0.000 0.433 106 R N -1.260 119.312 120.500 0.119 0.000 2.083 106 R HA -0.250 4.083 4.340 -0.012 0.000 0.237 106 R C 2.492 178.844 176.300 0.086 0.000 1.137 106 R CA 1.831 57.985 56.100 0.089 0.000 0.951 106 R CB -0.511 29.837 30.300 0.080 0.000 0.851 106 R HN 0.537 nan 8.270 nan 0.000 0.434 107 H N -0.166 118.908 119.070 0.008 0.000 2.319 107 H HA -0.117 4.432 4.556 -0.012 0.000 0.299 107 H C 1.975 177.278 175.328 -0.042 0.000 1.092 107 H CA 2.019 58.056 56.048 -0.018 0.000 1.302 107 H CB 0.112 29.859 29.762 -0.024 0.000 1.373 107 H HN 0.110 nan 8.280 nan 0.000 0.497 108 V N 1.343 121.192 119.914 -0.109 0.000 2.287 108 V HA -0.319 3.793 4.120 -0.012 0.000 0.248 108 V C 2.801 178.790 176.094 -0.175 0.000 1.053 108 V CA 1.770 63.934 62.300 -0.228 0.000 1.027 108 V CB -0.492 31.161 31.823 -0.283 0.000 0.646 108 V HN 0.402 nan 8.190 nan 0.000 0.447 109 M N -0.361 119.201 119.600 -0.063 0.000 2.082 109 M HA -0.182 4.291 4.480 -0.012 0.000 0.258 109 M C 2.267 178.516 176.300 -0.085 0.000 1.069 109 M CA 2.238 57.512 55.300 -0.043 0.000 1.102 109 M CB -2.032 30.577 32.600 0.015 0.000 1.336 109 M HN 0.398 nan 8.290 nan 0.000 0.404 110 T N 0.970 115.467 114.554 -0.096 0.000 2.684 110 T HA -0.138 4.205 4.350 -0.012 0.000 0.267 110 T C 1.736 176.350 174.700 -0.144 0.000 1.036 110 T CA 1.452 63.492 62.100 -0.099 0.000 1.148 110 T CB -0.423 68.402 68.868 -0.072 0.000 0.863 110 T HN 0.421 nan 8.240 nan 0.000 0.436 111 N N 1.082 119.642 118.700 -0.234 0.000 2.192 111 N HA -0.054 4.678 4.740 -0.012 0.000 0.188 111 N C 1.431 176.838 175.510 -0.173 0.000 1.013 111 N CA 0.901 53.815 53.050 -0.226 0.000 0.863 111 N CB -0.263 38.037 38.487 -0.311 0.000 0.990 111 N HN 0.388 nan 8.380 nan 0.000 0.430 112 L N 0.216 121.339 121.223 -0.167 0.000 2.627 112 L HA 0.102 4.434 4.340 -0.012 0.000 0.233 112 L C 1.196 177.985 176.870 -0.135 0.000 1.144 112 L CA 0.005 54.746 54.840 -0.164 0.000 0.892 112 L CB -0.285 41.670 42.059 -0.174 0.000 1.039 112 L HN 0.175 nan 8.230 nan 0.000 0.442 113 G N 0.340 109.074 108.800 -0.109 0.000 2.143 113 G HA2 -0.288 3.665 3.960 -0.012 0.000 0.248 113 G HA3 -0.288 3.665 3.960 -0.012 0.000 0.248 113 G C 0.021 174.882 174.900 -0.065 0.000 0.991 113 G CA -0.017 45.033 45.100 -0.083 0.000 0.689 113 G HN 0.358 nan 8.290 nan 0.000 0.522 114 E N 0.563 120.726 120.200 -0.062 0.000 2.174 114 E HA 0.546 4.888 4.350 -0.012 0.000 0.282 114 E C 0.338 176.923 176.600 -0.024 0.000 0.992 114 E CA -0.504 55.872 56.400 -0.039 0.000 0.803 114 E CB 0.469 30.150 29.700 -0.033 0.000 1.090 114 E HN 0.306 nan 8.360 nan 0.000 0.396 115 K N 4.529 124.920 120.400 -0.015 0.000 2.231 115 K HA 0.263 4.576 4.320 -0.012 0.000 0.255 115 K C -0.445 176.157 176.600 0.003 0.000 1.108 115 K CA -0.384 55.898 56.287 -0.007 0.000 0.997 115 K CB 0.477 32.972 32.500 -0.008 0.000 1.549 115 K HN 0.290 nan 8.250 nan 0.000 0.419 116 L N 2.248 123.476 121.223 0.009 0.000 2.343 116 L HA 0.336 4.669 4.340 -0.012 0.000 0.275 116 L C 0.883 177.765 176.870 0.019 0.000 1.056 116 L CA -0.173 54.678 54.840 0.018 0.000 0.804 116 L CB 1.759 43.834 42.059 0.028 0.000 1.203 116 L HN 0.590 nan 8.230 nan 0.000 0.440 117 T N -2.056 112.510 114.554 0.021 0.000 2.943 117 T HA 0.223 4.566 4.350 -0.012 0.000 0.284 117 T C 0.683 175.397 174.700 0.025 0.000 1.015 117 T CA -0.640 61.472 62.100 0.020 0.000 1.042 117 T CB 1.437 70.315 68.868 0.016 0.000 1.055 117 T HN 0.520 nan 8.240 nan 0.000 0.500 118 D N 0.509 120.923 120.400 0.023 0.000 2.158 118 D HA -0.130 4.502 4.640 -0.012 0.000 0.197 118 D C 1.968 178.284 176.300 0.027 0.000 0.995 118 D CA 1.381 55.397 54.000 0.026 0.000 0.846 118 D CB 0.187 41.000 40.800 0.022 0.000 0.941 118 D HN 0.673 nan 8.370 nan 0.000 0.456 119 E N 0.697 120.911 120.200 0.023 0.000 2.107 119 E HA -0.136 4.206 4.350 -0.012 0.000 0.191 119 E C 1.852 178.468 176.600 0.026 0.000 0.982 119 E CA 0.667 57.081 56.400 0.022 0.000 0.809 119 E CB -0.373 29.338 29.700 0.017 0.000 0.756 119 E HN 0.490 nan 8.360 nan 0.000 0.459 120 E N 0.715 120.931 120.200 0.027 0.000 2.150 120 E HA -0.077 4.266 4.350 -0.012 0.000 0.193 120 E C 2.185 178.809 176.600 0.040 0.000 0.985 120 E CA 0.721 57.140 56.400 0.031 0.000 0.814 120 E CB 0.161 29.879 29.700 0.029 0.000 0.752 120 E HN 0.009 nan 8.360 nan 0.000 0.466 121 V N 1.812 121.751 119.914 0.042 0.000 2.379 121 V HA -0.212 3.901 4.120 -0.012 0.000 0.245 121 V C 1.625 177.750 176.094 0.052 0.000 1.044 121 V CA 1.780 64.112 62.300 0.053 0.000 1.036 121 V CB -0.331 31.525 31.823 0.056 0.000 0.664 121 V HN 0.190 nan 8.190 nan 0.000 0.453 122 D N -0.182 120.244 120.400 0.043 0.000 2.144 122 D HA -0.192 4.441 4.640 -0.012 0.000 0.199 122 D C 2.152 178.475 176.300 0.037 0.000 0.984 122 D CA 1.375 55.399 54.000 0.039 0.000 0.834 122 D CB -0.095 40.724 40.800 0.031 0.000 0.955 122 D HN 0.478 nan 8.370 nan 0.000 0.465 123 E N -0.152 120.068 120.200 0.034 0.000 2.208 123 E HA -0.028 4.315 4.350 -0.012 0.000 0.193 123 E C 2.092 178.713 176.600 0.035 0.000 0.988 123 E CA 0.503 56.921 56.400 0.031 0.000 0.828 123 E CB 0.000 29.716 29.700 0.027 0.000 0.763 123 E HN 0.212 nan 8.360 nan 0.000 0.478 124 M N -0.290 119.336 119.600 0.044 0.000 2.132 124 M HA -0.116 4.357 4.480 -0.012 0.000 0.263 124 M C 1.700 178.027 176.300 0.044 0.000 1.065 124 M CA 0.836 56.165 55.300 0.048 0.000 1.122 124 M CB -0.124 32.515 32.600 0.065 0.000 1.365 124 M HN 0.184 nan 8.290 nan 0.000 0.411 125 I N 0.144 120.745 120.570 0.052 0.000 2.208 125 I HA -0.288 3.875 4.170 -0.012 0.000 0.245 125 I C 2.350 178.493 176.117 0.045 0.000 1.097 125 I CA 1.640 62.974 61.300 0.056 0.000 1.363 125 I CB -1.169 36.871 38.000 0.066 0.000 1.051 125 I HN 0.347 nan 8.210 nan 0.000 0.413 126 R N 0.872 121.395 120.500 0.037 0.000 2.117 126 R HA -0.215 4.118 4.340 -0.012 0.000 0.243 126 R C 2.108 178.420 176.300 0.021 0.000 1.143 126 R CA 1.788 57.905 56.100 0.029 0.000 0.968 126 R CB -0.126 30.189 30.300 0.025 0.000 0.863 126 R HN 0.619 nan 8.270 nan 0.000 0.444 127 E N -0.931 119.279 120.200 0.018 0.000 2.274 127 E HA -0.078 4.264 4.350 -0.012 0.000 0.194 127 E C 1.341 177.937 176.600 -0.006 0.000 0.996 127 E CA 1.053 57.457 56.400 0.007 0.000 0.840 127 E CB 0.141 29.846 29.700 0.008 0.000 0.772 127 E HN 0.313 nan 8.360 nan 0.000 0.491 128 A N 1.242 124.061 122.820 -0.003 0.000 2.211 128 A HA 0.040 4.352 4.320 -0.012 0.000 0.208 128 A C 0.579 178.171 177.584 0.015 0.000 1.250 128 A CA -0.164 51.864 52.037 -0.015 0.000 0.935 128 A CB 0.280 19.257 19.000 -0.038 0.000 0.982 128 A HN 0.103 nan 8.150 nan 0.000 0.490 129 D N 0.799 121.221 120.400 0.036 0.000 2.434 129 D HA 0.063 4.696 4.640 -0.012 0.000 0.252 129 D C 0.840 177.161 176.300 0.036 0.000 1.185 129 D CA 0.174 54.205 54.000 0.053 0.000 0.886 129 D CB 0.480 41.314 40.800 0.057 0.000 1.148 129 D HN 0.241 nan 8.370 nan 0.000 0.483 130 I N 3.151 123.744 120.570 0.039 0.000 3.565 130 I HA -0.018 4.144 4.170 -0.012 0.000 0.287 130 I C 0.865 177.001 176.117 0.032 0.000 1.193 130 I CA 0.356 61.671 61.300 0.026 0.000 1.402 130 I CB -0.134 37.873 38.000 0.012 0.000 1.284 130 I HN 0.358 nan 8.210 nan 0.000 0.454 131 D N 1.177 121.605 120.400 0.046 0.000 2.348 131 D HA 0.043 4.676 4.640 -0.012 0.000 0.216 131 D C 1.579 177.903 176.300 0.041 0.000 0.970 131 D CA 1.133 55.160 54.000 0.046 0.000 0.889 131 D CB -0.549 40.287 40.800 0.060 0.000 0.912 131 D HN 0.522 nan 8.370 nan 0.000 0.524 132 G N 1.214 110.040 108.800 0.043 0.000 2.132 132 G HA2 -0.274 3.678 3.960 -0.012 0.000 0.228 132 G HA3 -0.274 3.678 3.960 -0.012 0.000 0.228 132 G C 0.492 175.413 174.900 0.034 0.000 1.000 132 G CA 0.445 45.566 45.100 0.035 0.000 0.693 132 G HN 0.549 nan 8.290 nan 0.000 0.515 133 D N -0.175 120.252 120.400 0.044 0.000 2.340 133 D HA 0.343 4.975 4.640 -0.012 0.000 0.220 133 D C 1.796 178.110 176.300 0.023 0.000 1.039 133 D CA 0.642 54.657 54.000 0.025 0.000 0.866 133 D CB -0.551 40.259 40.800 0.017 0.000 0.913 133 D HN 1.600 nan 8.370 nan 0.000 0.523 134 G N -0.263 108.563 108.800 0.043 0.000 2.141 134 G HA2 -0.255 3.697 3.960 -0.012 0.000 0.242 134 G HA3 -0.255 3.697 3.960 -0.012 0.000 0.242 134 G C -0.002 174.941 174.900 0.070 0.000 0.982 134 G CA 0.224 45.351 45.100 0.045 0.000 0.662 134 G HN 0.505 nan 8.290 nan 0.000 0.527 135 Q N -1.551 118.313 119.800 0.107 0.000 2.553 135 Q HA 0.634 4.966 4.340 -0.012 0.000 0.293 135 Q C -1.063 175.073 176.000 0.227 0.000 1.038 135 Q CA -0.995 54.913 55.803 0.175 0.000 0.777 135 Q CB 2.844 31.711 28.738 0.216 0.000 1.487 135 Q HN 0.245 nan 8.270 nan 0.000 0.426 136 V N 3.076 123.149 119.914 0.266 0.000 2.293 136 V HA 0.183 4.296 4.120 -0.012 0.000 0.275 136 V C -0.136 176.153 176.094 0.326 0.000 1.021 136 V CA -0.788 61.668 62.300 0.260 0.000 0.815 136 V CB 0.490 32.452 31.823 0.232 0.000 1.025 136 V HN 0.723 nan 8.190 nan 0.000 0.448 137 N N 3.480 122.315 118.700 0.225 0.000 2.322 137 N HA 0.050 4.783 4.740 -0.012 0.000 0.270 137 N C 0.870 176.393 175.510 0.022 0.000 1.286 137 N CA -0.270 52.793 53.050 0.021 0.000 0.948 137 N CB 0.512 38.919 38.487 -0.135 0.000 1.164 137 N HN 0.447 nan 8.380 nan 0.000 0.551 138 Y N -0.276 119.768 120.300 -0.427 0.000 2.206 138 Y HA -0.018 4.525 4.550 -0.012 0.000 0.292 138 Y C 2.021 177.762 175.900 -0.264 0.000 1.123 138 Y CA 1.719 59.361 58.100 -0.763 0.000 1.142 138 Y CB -0.165 37.637 38.460 -1.097 0.000 1.006 138 Y HN 0.678 nan 8.280 nan 0.000 0.518 139 E N 0.259 120.372 120.200 -0.145 0.000 2.086 139 E HA -0.313 4.029 4.350 -0.012 0.000 0.200 139 E C 1.801 178.321 176.600 -0.133 0.000 1.012 139 E CA 2.050 58.377 56.400 -0.122 0.000 0.812 139 E CB -0.682 29.008 29.700 -0.018 0.000 0.743 139 E HN 0.660 nan 8.360 nan 0.000 0.453 140 E N 0.216 120.378 120.200 -0.063 0.000 2.106 140 E HA -0.139 4.204 4.350 -0.012 0.000 0.192 140 E C 1.849 178.416 176.600 -0.054 0.000 0.984 140 E CA 0.903 57.284 56.400 -0.031 0.000 0.806 140 E CB -0.281 29.444 29.700 0.041 0.000 0.750 140 E HN 0.224 nan 8.360 nan 0.000 0.458 141 F N 1.131 120.964 119.950 -0.196 0.000 2.134 141 F HA -0.240 4.279 4.527 -0.012 0.000 0.299 141 F C 2.084 177.717 175.800 -0.279 0.000 1.097 141 F CA 1.060 58.946 58.000 -0.190 0.000 1.264 141 F CB -0.202 38.748 39.000 -0.083 0.000 1.001 141 F HN -0.197 nan 8.300 nan 0.000 0.479 142 V N 0.735 120.451 119.914 -0.330 0.000 2.231 142 V HA -0.392 3.721 4.120 -0.012 0.000 0.248 142 V C 2.393 178.327 176.094 -0.266 0.000 1.054 142 V CA 2.446 64.543 62.300 -0.338 0.000 1.015 142 V CB -0.949 30.663 31.823 -0.352 0.000 0.638 142 V HN 0.418 nan 8.190 nan 0.000 0.444 143 Q N -1.072 118.601 119.800 -0.211 0.000 2.152 143 Q HA -0.292 4.041 4.340 -0.012 0.000 0.206 143 Q C 2.190 178.083 176.000 -0.178 0.000 0.985 143 Q CA 2.239 57.948 55.803 -0.156 0.000 0.863 143 Q CB -0.294 28.376 28.738 -0.112 0.000 0.904 143 Q HN 0.684 nan 8.270 nan 0.000 0.422 144 M N -0.661 118.786 119.600 -0.255 0.000 2.349 144 M HA -0.062 4.411 4.480 -0.012 0.000 0.266 144 M C 1.785 177.904 176.300 -0.302 0.000 1.076 144 M CA 1.070 56.209 55.300 -0.267 0.000 1.126 144 M CB 0.276 32.679 32.600 -0.327 0.000 1.392 144 M HN 0.097 nan 8.290 nan 0.000 0.440 145 M N -1.685 117.680 119.600 -0.391 0.000 2.435 145 M HA 0.003 4.475 4.480 -0.012 0.000 0.265 145 M C 1.756 177.954 176.300 -0.169 0.000 1.104 145 M CA 1.093 56.207 55.300 -0.310 0.000 1.140 145 M CB -0.284 32.095 32.600 -0.369 0.000 1.372 145 M HN 0.260 nan 8.290 nan 0.000 0.456 146 T N -0.134 114.328 114.554 -0.153 0.000 2.971 146 T HA 0.381 4.723 4.350 -0.012 0.000 0.252 146 T C 0.354 175.008 174.700 -0.077 0.000 1.022 146 T CA 0.010 62.051 62.100 -0.098 0.000 0.980 146 T CB 0.216 69.029 68.868 -0.091 0.000 1.044 146 T HN 0.252 nan 8.240 nan 0.000 0.501 147 A N 2.555 125.325 122.820 -0.082 0.000 2.304 147 A HA 0.609 4.922 4.320 -0.012 0.000 0.301 147 A C 0.577 178.132 177.584 -0.048 0.000 1.132 147 A CA -0.808 51.194 52.037 -0.059 0.000 0.819 147 A CB 0.483 19.450 19.000 -0.056 0.000 1.094 147 A HN 0.560 nan 8.150 nan 0.000 0.492 148 K N 0.000 120.379 120.400 -0.035 0.000 2.780 148 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 148 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 148 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543