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 3ab2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEEAVLTGVA TDKSEAKVTV LGISDKPGEA AKVFRALADA EINIDMVLQN DATA SEQUENCE VSSVEDGTTD ITFTCPRSDG RRAMEILKKL QVQGNWTNVL YDDQVGKVSL DATA SEQUENCE VGAGMKSHPG VTAEFMEALR DVNVNIELIS TSEIRISVLI REDDLDAAAR DATA SEQUENCE ALHEQFQLGG 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 E N 2.007 122.205 120.200 -0.003 0.000 2.244 2 E HA 0.541 4.886 4.350 -0.008 0.000 0.196 2 E C 0.972 177.572 176.600 0.001 0.000 0.939 2 E CA 0.972 57.354 56.400 -0.031 0.000 0.884 2 E CB -0.719 28.937 29.700 -0.074 0.000 0.850 2 E HN 0.988 nan 8.360 nan 0.000 0.481 3 E N 1.404 121.636 120.200 0.053 0.000 2.354 3 E HA 0.621 4.966 4.350 -0.008 0.000 0.269 3 E C -0.294 176.409 176.600 0.173 0.000 1.036 3 E CA -0.144 56.354 56.400 0.163 0.000 0.876 3 E CB 0.587 30.351 29.700 0.108 0.000 1.009 3 E HN 0.448 nan 8.360 nan 0.000 0.416 4 A N 1.787 124.741 122.820 0.224 0.000 2.318 4 A HA 0.595 4.910 4.320 -0.008 0.000 0.324 4 A C -0.138 177.457 177.584 0.018 0.000 1.170 4 A CA -0.405 51.679 52.037 0.078 0.000 0.810 4 A CB 1.443 20.450 19.000 0.012 0.000 1.198 4 A HN 1.265 nan 8.150 nan 0.000 0.484 5 V N 4.624 124.540 119.914 0.003 0.000 2.455 5 V HA 0.403 4.518 4.120 -0.008 0.000 0.273 5 V C -0.998 175.071 176.094 -0.043 0.000 1.045 5 V CA -0.176 62.119 62.300 -0.009 0.000 0.976 5 V CB 0.283 32.105 31.823 -0.002 0.000 0.993 5 V HN 0.654 nan 8.190 nan 0.000 0.475 6 L N 6.204 127.396 121.223 -0.052 0.000 2.307 6 L HA 0.558 4.894 4.340 -0.008 0.000 0.284 6 L C 1.160 178.006 176.870 -0.040 0.000 1.023 6 L CA 0.418 55.206 54.840 -0.086 0.000 0.810 6 L CB 1.468 43.438 42.059 -0.148 0.000 1.231 6 L HN 0.838 nan 8.230 nan 0.000 0.423 7 T N -1.678 112.854 114.554 -0.037 0.000 2.990 7 T HA 0.619 4.964 4.350 -0.008 0.000 0.250 7 T C 0.622 175.328 174.700 0.010 0.000 1.041 7 T CA 0.331 62.425 62.100 -0.010 0.000 1.010 7 T CB 0.576 69.437 68.868 -0.012 0.000 1.003 7 T HN 0.812 nan 8.240 nan 0.000 0.499 8 G N 0.171 108.978 108.800 0.011 0.000 2.321 8 G HA2 0.432 4.388 3.960 -0.008 0.000 0.298 8 G HA3 0.432 4.388 3.960 -0.008 0.000 0.298 8 G C -2.085 172.847 174.900 0.052 0.000 1.385 8 G CA -0.501 44.632 45.100 0.056 0.000 0.856 8 G HN 0.342 nan 8.290 nan 0.000 0.584 9 V N 0.186 120.161 119.914 0.102 0.000 2.459 9 V HA 0.827 4.942 4.120 -0.008 0.000 0.295 9 V C 0.560 176.683 176.094 0.049 0.000 1.029 9 V CA -0.082 62.242 62.300 0.041 0.000 0.874 9 V CB 1.204 32.960 31.823 -0.111 0.000 0.985 9 V HN 1.704 nan 8.190 nan 0.000 0.438 10 A N 3.242 126.080 122.820 0.030 0.000 2.350 10 A HA 0.927 5.242 4.320 -0.008 0.000 0.324 10 A C 0.045 177.643 177.584 0.022 0.000 1.118 10 A CA -0.440 51.615 52.037 0.031 0.000 0.783 10 A CB 1.566 20.581 19.000 0.026 0.000 1.236 10 A HN 0.930 nan 8.150 nan 0.000 0.457 11 T N -1.079 113.488 114.554 0.022 0.000 2.942 11 T HA 0.759 5.104 4.350 -0.008 0.000 0.289 11 T C -1.111 173.600 174.700 0.018 0.000 1.044 11 T CA -0.560 61.550 62.100 0.017 0.000 1.023 11 T CB 1.835 70.710 68.868 0.012 0.000 1.123 11 T HN 0.653 nan 8.240 nan 0.000 0.512 12 D N -0.488 119.921 120.400 0.015 0.000 2.878 12 D HA 0.306 4.941 4.640 -0.008 0.000 0.211 12 D C -0.618 175.687 176.300 0.010 0.000 1.271 12 D CA -0.696 53.313 54.000 0.014 0.000 0.845 12 D CB 1.295 42.105 40.800 0.016 0.000 1.679 12 D HN 0.761 nan 8.370 nan 0.000 0.536 13 K N 0.997 121.402 120.400 0.008 0.000 2.792 13 K HA 0.275 4.591 4.320 -0.008 0.000 0.207 13 K C 0.405 177.008 176.600 0.006 0.000 1.103 13 K CA -0.372 55.916 56.287 0.003 0.000 1.048 13 K CB 0.596 33.096 32.500 0.000 0.000 0.777 13 K HN 0.155 nan 8.250 nan 0.000 0.468 14 S N -0.069 115.638 115.700 0.012 0.000 2.548 14 S HA 0.001 4.466 4.470 -0.008 0.000 0.215 14 S C 0.166 174.780 174.600 0.023 0.000 0.976 14 S CA -0.414 57.796 58.200 0.017 0.000 0.908 14 S CB -0.432 62.780 63.200 0.020 0.000 0.781 14 S HN 0.555 nan 8.310 nan 0.000 0.519 15 E N 0.192 120.404 120.200 0.019 0.000 2.378 15 E HA 0.810 5.155 4.350 -0.008 0.000 0.265 15 E C -0.998 175.608 176.600 0.010 0.000 0.932 15 E CA -1.508 54.909 56.400 0.027 0.000 0.795 15 E CB 1.788 31.509 29.700 0.035 0.000 1.296 15 E HN 0.157 nan 8.360 nan 0.000 0.438 16 A N 1.034 123.867 122.820 0.021 0.000 2.354 16 A HA 0.601 4.916 4.320 -0.008 0.000 0.321 16 A C -0.900 176.660 177.584 -0.040 0.000 1.125 16 A CA -0.938 51.090 52.037 -0.015 0.000 0.799 16 A CB 1.088 20.119 19.000 0.051 0.000 1.293 16 A HN 0.652 nan 8.150 nan 0.000 0.452 17 K N 0.235 120.575 120.400 -0.100 0.000 2.207 17 K HA 0.745 5.060 4.320 -0.008 0.000 0.255 17 K C -1.394 175.069 176.600 -0.229 0.000 0.941 17 K CA -0.618 55.568 56.287 -0.168 0.000 0.825 17 K CB 1.932 34.353 32.500 -0.132 0.000 1.119 17 K HN 0.263 nan 8.250 nan 0.000 0.430 18 V N 1.781 121.393 119.914 -0.503 0.000 2.628 18 V HA 0.425 4.540 4.120 -0.008 0.000 0.306 18 V C -0.677 175.098 176.094 -0.532 0.000 1.045 18 V CA -0.732 61.240 62.300 -0.546 0.000 0.905 18 V CB 1.961 33.254 31.823 -0.884 0.000 0.997 18 V HN 0.948 nan 8.190 nan 0.000 0.436 19 T N 3.245 117.639 114.554 -0.266 0.000 2.906 19 T HA 0.389 4.734 4.350 -0.008 0.000 0.302 19 T C -0.418 174.200 174.700 -0.136 0.000 1.002 19 T CA -0.306 61.695 62.100 -0.164 0.000 0.988 19 T CB 1.343 70.151 68.868 -0.099 0.000 0.972 19 T HN 0.365 nan 8.240 nan 0.000 0.447 20 V N 5.595 125.409 119.914 -0.167 0.000 2.455 20 V HA 0.320 4.436 4.120 -0.008 0.000 0.273 20 V C 0.174 176.184 176.094 -0.140 0.000 1.045 20 V CA -0.417 61.722 62.300 -0.268 0.000 0.976 20 V CB 0.513 31.991 31.823 -0.576 0.000 0.993 20 V HN 0.708 nan 8.190 nan 0.000 0.475 21 L N 4.341 125.537 121.223 -0.044 0.000 2.295 21 L HA 0.668 5.003 4.340 -0.008 0.000 0.285 21 L C 1.068 177.993 176.870 0.092 0.000 1.035 21 L CA -0.067 54.787 54.840 0.023 0.000 0.806 21 L CB 1.467 43.550 42.059 0.039 0.000 1.214 21 L HN 0.913 nan 8.230 nan 0.000 0.426 22 G N 3.587 112.434 108.800 0.080 0.000 2.182 22 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.248 22 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.248 22 G C -0.252 174.748 174.900 0.167 0.000 1.042 22 G CA -0.226 44.940 45.100 0.111 0.000 0.775 22 G HN 0.511 nan 8.290 nan 0.000 0.501 23 I N 1.574 122.233 120.570 0.147 0.000 2.598 23 I HA 0.454 4.620 4.170 -0.008 0.000 0.284 23 I C 1.042 177.244 176.117 0.142 0.000 1.140 23 I CA 0.413 61.833 61.300 0.200 0.000 1.420 23 I CB 1.023 39.073 38.000 0.083 0.000 1.387 23 I HN 0.310 nan 8.210 nan 0.000 0.553 24 S N 5.241 121.031 115.700 0.150 0.000 2.516 24 S HA 0.018 4.483 4.470 -0.008 0.000 0.282 24 S C 0.201 174.849 174.600 0.079 0.000 1.286 24 S CA -0.541 57.716 58.200 0.094 0.000 1.066 24 S CB 0.084 63.329 63.200 0.076 0.000 0.884 24 S HN 0.665 nan 8.310 nan 0.000 0.491 25 D N 4.063 124.499 120.400 0.060 0.000 2.608 25 D HA 0.195 4.831 4.640 -0.008 0.000 0.224 25 D C 0.033 176.360 176.300 0.045 0.000 1.123 25 D CA -0.038 53.993 54.000 0.052 0.000 1.030 25 D CB -0.400 40.425 40.800 0.042 0.000 1.093 25 D HN 0.680 nan 8.370 nan 0.000 0.497 26 K N 0.599 121.029 120.400 0.050 0.000 2.512 26 K HA 0.637 4.952 4.320 -0.008 0.000 0.263 26 K C -3.073 173.554 176.600 0.044 0.000 0.966 26 K CA -1.961 54.351 56.287 0.041 0.000 0.851 26 K CB 1.221 33.742 32.500 0.036 0.000 1.395 26 K HN -0.226 nan 8.250 nan 0.000 0.440 27 P HA 0.052 nan 4.420 nan 0.000 0.261 27 P C 0.474 177.799 177.300 0.042 0.000 1.183 27 P CA 1.304 64.426 63.100 0.036 0.000 0.761 27 P CB 0.462 32.178 31.700 0.026 0.000 0.785 28 G N 2.636 111.466 108.800 0.050 0.000 2.195 28 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.224 28 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.224 28 G C 1.029 175.974 174.900 0.076 0.000 0.990 28 G CA -0.236 44.898 45.100 0.056 0.000 0.639 28 G HN 0.475 nan 8.290 nan 0.000 0.514 29 E N 0.476 120.729 120.200 0.088 0.000 2.122 29 E HA 0.198 4.543 4.350 -0.008 0.000 0.190 29 E C 2.829 179.505 176.600 0.126 0.000 0.977 29 E CA 1.204 57.676 56.400 0.120 0.000 0.820 29 E CB -0.520 29.257 29.700 0.127 0.000 0.770 29 E HN 0.760 nan 8.360 nan 0.000 0.462 30 A N 1.855 124.748 122.820 0.122 0.000 1.908 30 A HA -0.140 4.175 4.320 -0.008 0.000 0.218 30 A C 2.450 180.157 177.584 0.205 0.000 1.181 30 A CA 2.168 54.309 52.037 0.174 0.000 0.627 30 A CB -0.667 18.459 19.000 0.210 0.000 0.818 30 A HN 0.258 nan 8.150 nan 0.000 0.445 31 A N -0.136 122.774 122.820 0.151 0.000 1.917 31 A HA -0.232 4.083 4.320 -0.008 0.000 0.219 31 A C 2.103 179.749 177.584 0.104 0.000 1.182 31 A CA 1.985 54.099 52.037 0.129 0.000 0.633 31 A CB -0.517 18.533 19.000 0.082 0.000 0.819 31 A HN 0.573 nan 8.150 nan 0.000 0.448 32 K N -0.863 119.595 120.400 0.097 0.000 2.044 32 K HA -0.140 4.175 4.320 -0.008 0.000 0.210 32 K C 1.954 178.594 176.600 0.067 0.000 1.049 32 K CA 1.569 57.918 56.287 0.104 0.000 0.927 32 K CB -0.583 32.018 32.500 0.168 0.000 0.713 32 K HN 0.326 nan 8.250 nan 0.000 0.443 33 V N 0.402 120.294 119.914 -0.036 0.000 2.379 33 V HA -0.187 3.928 4.120 -0.008 0.000 0.245 33 V C 1.658 177.496 176.094 -0.428 0.000 1.044 33 V CA 1.644 63.759 62.300 -0.309 0.000 1.036 33 V CB -0.263 31.164 31.823 -0.660 0.000 0.664 33 V HN 0.169 nan 8.190 nan 0.000 0.453 34 F N 0.089 119.962 119.950 -0.130 0.000 2.512 34 F HA 0.156 4.680 4.527 -0.005 0.000 0.296 34 F C 2.343 178.076 175.800 -0.110 0.000 1.110 34 F CA 1.026 58.918 58.000 -0.180 0.000 1.446 34 F CB -0.444 38.452 39.000 -0.173 0.000 1.092 34 F HN 0.122 nan 8.300 nan 0.000 0.554 35 R N 1.367 121.916 120.500 0.082 0.000 2.090 35 R HA -0.001 4.334 4.340 -0.008 0.000 0.228 35 R C 2.112 178.424 176.300 0.021 0.000 1.110 35 R CA 1.505 57.634 56.100 0.048 0.000 0.973 35 R CB -0.995 29.333 30.300 0.047 0.000 0.869 35 R HN 0.144 nan 8.270 nan 0.000 0.440 36 A N 0.747 123.570 122.820 0.005 0.000 1.883 36 A HA -0.100 4.215 4.320 -0.008 0.000 0.217 36 A C 2.253 179.829 177.584 -0.013 0.000 1.186 36 A CA 1.643 53.682 52.037 0.003 0.000 0.624 36 A CB -0.655 18.356 19.000 0.018 0.000 0.822 36 A HN 0.355 nan 8.150 nan 0.000 0.444 37 L N -1.011 120.181 121.223 -0.052 0.000 2.093 37 L HA -0.142 4.194 4.340 -0.008 0.000 0.208 37 L C 3.072 179.936 176.870 -0.009 0.000 1.085 37 L CA 0.945 55.756 54.840 -0.049 0.000 0.755 37 L CB -0.633 41.345 42.059 -0.135 0.000 0.904 37 L HN 0.436 nan 8.230 nan 0.000 0.435 38 A N 0.062 122.884 122.820 0.004 0.000 1.898 38 A HA -0.213 4.102 4.320 -0.008 0.000 0.216 38 A C 1.896 179.486 177.584 0.009 0.000 1.181 38 A CA 1.869 53.913 52.037 0.011 0.000 0.620 38 A CB -0.472 18.539 19.000 0.018 0.000 0.819 38 A HN 0.329 nan 8.150 nan 0.000 0.442 39 D N 0.127 120.533 120.400 0.010 0.000 2.178 39 D HA -0.019 4.616 4.640 -0.008 0.000 0.201 39 D C 1.789 178.094 176.300 0.010 0.000 0.980 39 D CA 1.431 55.437 54.000 0.010 0.000 0.842 39 D CB -0.268 40.539 40.800 0.012 0.000 0.948 39 D HN 0.440 nan 8.370 nan 0.000 0.472 40 A N 0.379 123.204 122.820 0.010 0.000 2.278 40 A HA 0.011 4.326 4.320 -0.008 0.000 0.212 40 A C 0.341 177.933 177.584 0.013 0.000 1.213 40 A CA 0.112 52.156 52.037 0.011 0.000 0.840 40 A CB -0.086 18.922 19.000 0.012 0.000 0.866 40 A HN 0.038 nan 8.150 nan 0.000 0.489 41 E N -1.153 119.054 120.200 0.012 0.000 2.637 41 E HA -0.209 4.136 4.350 -0.008 0.000 0.265 41 E C -0.439 176.174 176.600 0.021 0.000 1.073 41 E CA 0.813 57.221 56.400 0.014 0.000 0.778 41 E CB -2.258 27.450 29.700 0.013 0.000 1.362 41 E HN 0.745 nan 8.360 nan 0.000 0.413 42 I N 1.792 122.377 120.570 0.025 0.000 2.294 42 I HA 0.052 4.217 4.170 -0.008 0.000 0.295 42 I C 1.168 177.312 176.117 0.044 0.000 1.098 42 I CA 0.047 61.373 61.300 0.043 0.000 1.277 42 I CB 0.173 38.207 38.000 0.057 0.000 1.434 42 I HN 0.006 nan 8.210 nan 0.000 0.498 43 N N 8.082 126.810 118.700 0.046 0.000 2.402 43 N HA 0.084 4.819 4.740 -0.008 0.000 0.259 43 N C -0.272 175.279 175.510 0.069 0.000 1.167 43 N CA -0.503 52.572 53.050 0.041 0.000 0.949 43 N CB 0.585 39.091 38.487 0.032 0.000 1.212 43 N HN 0.473 nan 8.380 nan 0.000 0.493 44 I N 1.255 121.867 120.570 0.070 0.000 2.577 44 I HA 0.332 4.497 4.170 -0.008 0.000 0.300 44 I C 0.290 176.455 176.117 0.081 0.000 0.990 44 I CA -0.293 61.084 61.300 0.128 0.000 1.283 44 I CB 1.584 39.676 38.000 0.154 0.000 1.411 44 I HN 0.485 nan 8.210 nan 0.000 0.515 45 D N 4.697 125.160 120.400 0.106 0.000 2.685 45 D HA 0.188 4.823 4.640 -0.008 0.000 0.257 45 D C 0.524 176.856 176.300 0.053 0.000 1.472 45 D CA 0.590 54.625 54.000 0.059 0.000 1.125 45 D CB 0.165 40.997 40.800 0.054 0.000 0.969 45 D HN 0.687 nan 8.370 nan 0.000 0.281 46 M N 1.167 120.811 119.600 0.072 0.000 2.188 46 M HA 0.543 5.018 4.480 -0.008 0.000 0.357 46 M C -1.139 175.227 176.300 0.110 0.000 1.204 46 M CA -0.626 54.708 55.300 0.056 0.000 1.095 46 M CB 2.000 34.621 32.600 0.036 0.000 1.604 46 M HN -0.150 nan 8.290 nan 0.000 0.464 47 V N 5.817 125.773 119.914 0.070 0.000 2.628 47 V HA 0.698 4.813 4.120 -0.008 0.000 0.306 47 V C -0.331 175.810 176.094 0.078 0.000 1.045 47 V CA -0.852 61.523 62.300 0.125 0.000 0.905 47 V CB 1.858 33.688 31.823 0.012 0.000 0.997 47 V HN 0.964 nan 8.190 nan 0.000 0.436 48 L N 1.976 123.266 121.223 0.112 0.000 2.516 48 L HA 0.755 5.090 4.340 -0.008 0.000 0.267 48 L C -0.973 175.944 176.870 0.078 0.000 0.957 48 L CA -0.521 54.359 54.840 0.066 0.000 0.860 48 L CB 1.811 43.895 42.059 0.041 0.000 1.265 48 L HN 0.702 nan 8.230 nan 0.000 0.403 49 Q N 2.871 122.708 119.800 0.061 0.000 2.321 49 Q HA 0.429 4.764 4.340 -0.008 0.000 0.270 49 Q C -1.472 174.550 176.000 0.036 0.000 1.032 49 Q CA -0.559 55.279 55.803 0.058 0.000 0.784 49 Q CB 2.378 31.160 28.738 0.074 0.000 1.264 49 Q HN 0.819 nan 8.270 nan 0.000 0.448 50 N N 1.187 119.905 118.700 0.030 0.000 2.538 50 N HA 0.352 5.087 4.740 -0.008 0.000 0.292 50 N C -0.564 174.960 175.510 0.023 0.000 1.262 50 N CA -0.307 52.756 53.050 0.022 0.000 0.976 50 N CB 1.240 39.738 38.487 0.018 0.000 1.161 50 N HN 0.465 nan 8.380 nan 0.000 0.598 51 V N -0.371 119.555 119.914 0.019 0.000 2.963 51 V HA 0.330 4.446 4.120 -0.008 0.000 0.306 51 V C 0.556 176.663 176.094 0.022 0.000 1.077 51 V CA -0.798 61.514 62.300 0.020 0.000 1.124 51 V CB 0.141 31.973 31.823 0.016 0.000 0.987 51 V HN 0.671 nan 8.190 nan 0.000 0.487 52 S N 2.906 118.620 115.700 0.024 0.000 2.584 52 S HA 0.463 4.928 4.470 -0.008 0.000 0.273 52 S C 0.325 174.938 174.600 0.023 0.000 1.311 52 S CA 0.031 58.247 58.200 0.027 0.000 1.034 52 S CB 1.030 64.248 63.200 0.031 0.000 0.939 52 S HN 1.950 nan 8.310 nan 0.000 0.513 53 S N 2.104 117.818 115.700 0.023 0.000 2.572 53 S HA 0.128 4.593 4.470 -0.008 0.000 0.279 53 S C 1.092 175.704 174.600 0.019 0.000 1.341 53 S CA -0.646 57.566 58.200 0.020 0.000 1.043 53 S CB 0.525 63.738 63.200 0.020 0.000 0.887 53 S HN 0.704 nan 8.310 nan 0.000 0.516 54 V N 2.652 122.576 119.914 0.016 0.000 2.548 54 V HA -0.087 4.028 4.120 -0.008 0.000 0.249 54 V C 2.679 178.782 176.094 0.015 0.000 1.055 54 V CA 2.005 64.314 62.300 0.015 0.000 1.065 54 V CB -1.195 30.635 31.823 0.013 0.000 0.681 54 V HN 1.041 nan 8.190 nan 0.000 0.462 55 E N 0.154 120.363 120.200 0.015 0.000 2.072 55 E HA -0.225 4.120 4.350 -0.008 0.000 0.191 55 E C 1.519 178.128 176.600 0.016 0.000 0.985 55 E CA 1.647 58.055 56.400 0.014 0.000 0.801 55 E CB 0.130 29.838 29.700 0.014 0.000 0.750 55 E HN 0.630 nan 8.360 nan 0.000 0.452 56 D N -1.567 118.845 120.400 0.020 0.000 2.394 56 D HA 0.129 4.764 4.640 -0.008 0.000 0.226 56 D C 0.802 177.117 176.300 0.025 0.000 0.990 56 D CA 1.075 55.089 54.000 0.023 0.000 0.902 56 D CB 0.601 41.417 40.800 0.027 0.000 1.038 56 D HN 0.288 nan 8.370 nan 0.000 0.499 57 G N 1.167 109.982 108.800 0.026 0.000 2.212 57 G HA2 -0.192 3.764 3.960 -0.008 0.000 0.255 57 G HA3 -0.192 3.764 3.960 -0.008 0.000 0.255 57 G C 0.296 175.218 174.900 0.037 0.000 1.062 57 G CA 0.710 45.827 45.100 0.028 0.000 0.815 57 G HN 0.536 nan 8.290 nan 0.000 0.497 58 T N -2.828 111.750 114.554 0.040 0.000 2.901 58 T HA 0.883 5.228 4.350 -0.008 0.000 0.293 58 T C -0.122 174.606 174.700 0.046 0.000 1.084 58 T CA 0.245 62.375 62.100 0.051 0.000 1.008 58 T CB 2.985 71.888 68.868 0.058 0.000 1.170 58 T HN 0.756 nan 8.240 nan 0.000 0.509 59 T N 0.330 114.915 114.554 0.051 0.000 2.716 59 T HA 0.669 5.014 4.350 -0.008 0.000 0.286 59 T C -1.566 173.156 174.700 0.036 0.000 1.052 59 T CA -0.926 61.199 62.100 0.041 0.000 1.024 59 T CB 1.486 70.378 68.868 0.040 0.000 1.349 59 T HN 0.704 nan 8.240 nan 0.000 0.525 60 D N 0.162 120.577 120.400 0.025 0.000 2.269 60 D HA 0.637 5.273 4.640 -0.008 0.000 0.244 60 D C -0.699 175.609 176.300 0.015 0.000 0.992 60 D CA -0.444 53.561 54.000 0.008 0.000 0.894 60 D CB 1.721 42.524 40.800 0.005 0.000 1.248 60 D HN 0.387 nan 8.370 nan 0.000 0.468 61 I N 0.933 121.501 120.570 -0.004 0.000 2.439 61 I HA 0.196 4.361 4.170 -0.008 0.000 0.285 61 I C -0.384 175.779 176.117 0.076 0.000 1.021 61 I CA -0.424 60.910 61.300 0.056 0.000 1.091 61 I CB 1.974 40.004 38.000 0.050 0.000 1.242 61 I HN 0.008 nan 8.210 nan 0.000 0.439 62 T N 6.543 121.160 114.554 0.105 0.000 2.824 62 T HA 0.691 5.036 4.350 -0.008 0.000 0.280 62 T C -0.608 174.213 174.700 0.202 0.000 0.995 62 T CA -0.387 61.746 62.100 0.054 0.000 1.009 62 T CB 1.011 69.874 68.868 -0.007 0.000 0.955 62 T HN 0.401 nan 8.240 nan 0.000 0.452 63 F N -0.438 119.544 119.950 0.054 0.000 2.613 63 F HA 0.827 5.348 4.527 -0.009 0.000 0.314 63 F C 0.013 175.851 175.800 0.062 0.000 1.075 63 F CA -1.239 56.818 58.000 0.094 0.000 0.945 63 F CB 1.030 40.152 39.000 0.205 0.000 1.310 63 F HN 0.546 nan 8.300 nan 0.000 0.467 64 T N -0.645 114.031 114.554 0.203 0.000 2.952 64 T HA 0.812 5.158 4.350 -0.008 0.000 0.286 64 T C -0.475 174.358 174.700 0.222 0.000 1.024 64 T CA -0.457 61.706 62.100 0.103 0.000 1.029 64 T CB 1.377 70.284 68.868 0.065 0.000 1.094 64 T HN 1.598 nan 8.240 nan 0.000 0.515 65 C N -1.295 118.094 119.300 0.148 0.000 3.312 65 C HA 0.739 5.194 4.460 -0.008 0.000 0.332 65 C C -3.175 171.877 174.990 0.102 0.000 1.340 65 C CA -2.104 57.010 59.018 0.160 0.000 1.265 65 C CB 0.416 28.298 27.740 0.237 0.000 1.563 65 C HN 0.698 nan 8.230 nan 0.000 0.471 66 P HA 0.124 nan 4.420 nan 0.000 0.263 66 P C 0.806 178.150 177.300 0.073 0.000 1.175 66 P CA 0.551 63.691 63.100 0.066 0.000 0.761 66 P CB 0.411 32.145 31.700 0.056 0.000 0.794 67 R N 2.806 123.344 120.500 0.063 0.000 2.139 67 R HA -0.182 4.153 4.340 -0.008 0.000 0.243 67 R C 2.023 178.377 176.300 0.091 0.000 1.145 67 R CA 2.271 58.416 56.100 0.075 0.000 0.976 67 R CB -0.380 29.948 30.300 0.047 0.000 0.866 67 R HN 0.626 nan 8.270 nan 0.000 0.449 68 S N 0.172 115.912 115.700 0.066 0.000 2.356 68 S HA -0.125 4.340 4.470 -0.008 0.000 0.223 68 S C 1.312 175.944 174.600 0.053 0.000 1.032 68 S CA 1.351 59.585 58.200 0.057 0.000 1.005 68 S CB -0.209 63.016 63.200 0.041 0.000 0.867 68 S HN 0.308 nan 8.310 nan 0.000 0.449 69 D N 1.823 122.256 120.400 0.056 0.000 2.378 69 D HA 0.125 4.760 4.640 -0.008 0.000 0.227 69 D C 1.781 178.110 176.300 0.049 0.000 1.012 69 D CA 0.698 54.727 54.000 0.049 0.000 0.905 69 D CB -0.425 40.413 40.800 0.062 0.000 0.895 69 D HN 0.583 nan 8.370 nan 0.000 0.532 70 G N 1.448 110.296 108.800 0.080 0.000 2.552 70 G HA2 -0.383 3.573 3.960 -0.008 0.000 0.216 70 G HA3 -0.383 3.573 3.960 -0.008 0.000 0.216 70 G C 1.935 176.706 174.900 -0.215 0.000 1.240 70 G CA 1.610 46.786 45.100 0.128 0.000 0.796 70 G HN 0.406 nan 8.290 nan 0.000 0.568 71 R N 0.384 120.591 120.500 -0.488 0.000 2.105 71 R HA -0.014 4.321 4.340 -0.008 0.000 0.239 71 R C 2.444 178.511 176.300 -0.389 0.000 1.135 71 R CA 2.157 57.744 56.100 -0.855 0.000 0.967 71 R CB -1.080 28.919 30.300 -0.501 0.000 0.861 71 R HN 0.566 nan 8.270 nan 0.000 0.442 72 R N -0.147 120.240 120.500 -0.188 0.000 2.080 72 R HA -0.093 4.242 4.340 -0.008 0.000 0.236 72 R C 2.622 178.883 176.300 -0.064 0.000 1.137 72 R CA 1.976 58.022 56.100 -0.091 0.000 0.943 72 R CB -0.638 29.640 30.300 -0.036 0.000 0.846 72 R HN 0.499 nan 8.270 nan 0.000 0.431 73 A N 1.301 124.100 122.820 -0.034 0.000 1.873 73 A HA -0.284 4.031 4.320 -0.008 0.000 0.218 73 A C 2.246 179.850 177.584 0.033 0.000 1.193 73 A CA 2.348 54.420 52.037 0.059 0.000 0.629 73 A CB -0.766 18.342 19.000 0.181 0.000 0.826 73 A HN 0.664 nan 8.150 nan 0.000 0.447 74 M N -0.637 118.920 119.600 -0.072 0.000 2.213 74 M HA -0.075 4.400 4.480 -0.008 0.000 0.263 74 M C 1.471 177.751 176.300 -0.034 0.000 1.062 74 M CA 2.464 57.724 55.300 -0.067 0.000 1.105 74 M CB -0.735 31.785 32.600 -0.133 0.000 1.385 74 M HN 0.441 nan 8.290 nan 0.000 0.417 75 E N 0.786 120.947 120.200 -0.065 0.000 2.107 75 E HA -0.104 4.241 4.350 -0.008 0.000 0.191 75 E C 2.073 178.686 176.600 0.021 0.000 0.982 75 E CA 1.204 57.589 56.400 -0.026 0.000 0.809 75 E CB -0.155 29.513 29.700 -0.053 0.000 0.756 75 E HN 0.588 nan 8.360 nan 0.000 0.459 76 I N 0.771 121.356 120.570 0.025 0.000 2.127 76 I HA -0.260 3.906 4.170 -0.008 0.000 0.241 76 I C 2.279 178.460 176.117 0.105 0.000 1.075 76 I CA 1.113 62.442 61.300 0.049 0.000 1.334 76 I CB -1.309 36.714 38.000 0.037 0.000 1.040 76 I HN 0.133 nan 8.210 nan 0.000 0.405 77 L N 0.870 122.164 121.223 0.118 0.000 1.976 77 L HA -0.172 4.163 4.340 -0.008 0.000 0.209 77 L C 2.578 179.700 176.870 0.419 0.000 1.071 77 L CA 1.717 56.701 54.840 0.239 0.000 0.746 77 L CB -1.467 40.566 42.059 -0.042 0.000 0.890 77 L HN 0.191 nan 8.230 nan 0.000 0.432 78 K N -0.170 120.376 120.400 0.243 0.000 2.160 78 K HA -0.218 4.097 4.320 -0.008 0.000 0.206 78 K C 1.945 178.629 176.600 0.140 0.000 1.047 78 K CA 1.380 57.794 56.287 0.212 0.000 0.930 78 K CB -0.036 32.526 32.500 0.104 0.000 0.720 78 K HN -0.009 nan 8.250 nan 0.000 0.450 79 K N -0.993 119.469 120.400 0.104 0.000 2.366 79 K HA 0.094 4.410 4.320 -0.008 0.000 0.198 79 K C 1.164 177.779 176.600 0.024 0.000 1.044 79 K CA 1.119 57.436 56.287 0.049 0.000 0.973 79 K CB 0.096 32.617 32.500 0.034 0.000 0.767 79 K HN 0.173 nan 8.250 nan 0.000 0.475 80 L N 0.579 121.837 121.223 0.057 0.000 2.984 80 L HA 0.331 4.666 4.340 -0.008 0.000 0.246 80 L C 1.582 178.241 176.870 -0.352 0.000 1.268 80 L CA 0.127 54.938 54.840 -0.050 0.000 1.054 80 L CB -0.680 41.416 42.059 0.062 0.000 1.393 80 L HN 0.209 nan 8.230 nan 0.000 0.532 81 Q N -1.015 118.599 119.800 -0.309 0.000 2.250 81 Q HA -0.061 4.274 4.340 -0.008 0.000 0.200 81 Q C 2.136 177.903 176.000 -0.388 0.000 0.941 81 Q CA 1.337 56.823 55.803 -0.529 0.000 0.872 81 Q CB 0.384 29.043 28.738 -0.131 0.000 0.965 81 Q HN 0.550 nan 8.270 nan 0.000 0.480 82 V N 0.970 120.750 119.914 -0.223 0.000 2.363 82 V HA -0.441 3.675 4.120 -0.008 0.000 0.256 82 V C 1.355 177.348 176.094 -0.169 0.000 1.123 82 V CA 2.639 64.845 62.300 -0.158 0.000 1.108 82 V CB -0.382 31.367 31.823 -0.124 0.000 0.843 82 V HN 0.596 nan 8.190 nan 0.000 0.461 83 Q N -1.198 118.464 119.800 -0.229 0.000 2.319 83 Q HA 0.339 4.675 4.340 -0.008 0.000 0.173 83 Q C 1.446 177.335 176.000 -0.184 0.000 1.112 83 Q CA 0.576 56.266 55.803 -0.189 0.000 1.144 83 Q CB 0.334 28.952 28.738 -0.199 0.000 1.765 83 Q HN 0.517 nan 8.270 nan 0.000 0.594 84 G N -0.399 108.313 108.800 -0.146 0.000 2.813 84 G HA2 -0.155 3.800 3.960 -0.008 0.000 0.209 84 G HA3 -0.155 3.800 3.960 -0.008 0.000 0.209 84 G C 0.809 175.625 174.900 -0.139 0.000 1.150 84 G CA 0.582 45.616 45.100 -0.110 0.000 0.785 84 G HN 0.843 nan 8.290 nan 0.000 0.535 85 N N -0.413 118.124 118.700 -0.271 0.000 2.049 85 N HA -0.140 4.596 4.740 -0.008 0.000 0.198 85 N C 0.328 175.756 175.510 -0.138 0.000 1.030 85 N CA 1.317 54.164 53.050 -0.339 0.000 0.870 85 N CB -0.399 37.670 38.487 -0.698 0.000 1.045 85 N HN 0.420 nan 8.380 nan 0.000 0.434 86 W N -0.849 120.449 121.300 -0.003 0.000 3.167 86 W HA 0.281 4.937 4.660 -0.007 0.000 0.324 86 W C 0.564 177.084 176.519 0.001 0.000 1.230 86 W CA -0.495 56.850 57.345 -0.000 0.000 1.184 86 W CB 0.554 30.013 29.460 -0.002 0.000 1.414 86 W HN -0.102 nan 8.180 nan 0.000 0.551 87 T N -2.359 112.336 114.554 0.235 0.000 2.978 87 T HA 0.065 4.410 4.350 -0.008 0.000 0.262 87 T C 0.310 175.095 174.700 0.142 0.000 1.063 87 T CA 0.951 63.131 62.100 0.133 0.000 1.140 87 T CB 0.663 69.586 68.868 0.092 0.000 0.886 87 T HN 0.474 nan 8.240 nan 0.000 0.470 88 N N -1.072 117.740 118.700 0.187 0.000 2.961 88 N HA 0.455 5.190 4.740 -0.008 0.000 0.245 88 N C -2.410 173.185 175.510 0.142 0.000 1.404 88 N CA -0.715 52.422 53.050 0.145 0.000 0.880 88 N CB 2.381 40.918 38.487 0.083 0.000 1.461 88 N HN -0.031 nan 8.380 nan 0.000 0.510 89 V N 2.609 122.584 119.914 0.102 0.000 2.488 89 V HA 0.438 4.553 4.120 -0.008 0.000 0.293 89 V C -0.099 176.012 176.094 0.028 0.000 1.027 89 V CA -0.603 61.716 62.300 0.032 0.000 0.862 89 V CB 1.342 33.186 31.823 0.035 0.000 1.008 89 V HN 0.497 nan 8.190 nan 0.000 0.428 90 L N 3.911 125.136 121.223 0.004 0.000 2.400 90 L HA 0.655 4.990 4.340 -0.008 0.000 0.264 90 L C -0.920 175.992 176.870 0.070 0.000 1.061 90 L CA -0.852 54.006 54.840 0.029 0.000 0.799 90 L CB 1.274 43.331 42.059 -0.003 0.000 1.240 90 L HN 0.657 nan 8.230 nan 0.000 0.461 91 Y N 0.743 120.997 120.300 -0.078 0.000 2.401 91 Y HA 0.409 4.954 4.550 -0.009 0.000 0.330 91 Y C -1.690 174.167 175.900 -0.071 0.000 1.071 91 Y CA -1.503 56.544 58.100 -0.088 0.000 1.049 91 Y CB 1.637 40.061 38.460 -0.059 0.000 1.239 91 Y HN 0.485 nan 8.280 nan 0.000 0.437 92 D N 4.662 124.770 120.400 -0.487 0.000 2.575 92 D HA 0.220 4.855 4.640 -0.008 0.000 0.250 92 D C -0.670 175.316 176.300 -0.523 0.000 1.279 92 D CA -0.390 53.326 54.000 -0.474 0.000 0.925 92 D CB 1.095 41.758 40.800 -0.227 0.000 1.261 92 D HN 0.695 nan 8.370 nan 0.000 0.567 93 D N 2.102 122.144 120.400 -0.597 0.000 2.388 93 D HA 0.002 4.637 4.640 -0.008 0.000 0.221 93 D C 0.141 176.335 176.300 -0.177 0.000 1.133 93 D CA 0.042 53.831 54.000 -0.351 0.000 0.831 93 D CB 0.216 40.822 40.800 -0.322 0.000 0.962 93 D HN 0.430 nan 8.370 nan 0.000 0.502 94 Q N 0.379 120.081 119.800 -0.163 0.000 2.141 94 Q HA 0.246 4.581 4.340 -0.008 0.000 0.248 94 Q C -0.450 175.504 176.000 -0.077 0.000 0.834 94 Q CA -0.263 55.481 55.803 -0.098 0.000 1.096 94 Q CB 2.174 30.859 28.738 -0.090 0.000 1.189 94 Q HN 0.077 nan 8.270 nan 0.000 0.471 95 V N 0.406 120.272 119.914 -0.080 0.000 2.509 95 V HA 0.753 4.868 4.120 -0.008 0.000 0.284 95 V C 0.112 176.185 176.094 -0.034 0.000 1.047 95 V CA -0.126 62.140 62.300 -0.057 0.000 0.952 95 V CB 1.270 33.053 31.823 -0.066 0.000 0.988 95 V HN 0.340 nan 8.190 nan 0.000 0.469 96 G N 4.513 113.300 108.800 -0.022 0.000 2.597 96 G HA2 0.622 4.577 3.960 -0.008 0.000 0.317 96 G HA3 0.622 4.577 3.960 -0.008 0.000 0.317 96 G C -1.132 173.769 174.900 0.002 0.000 1.230 96 G CA -0.699 44.395 45.100 -0.009 0.000 0.996 96 G HN 0.775 nan 8.290 nan 0.000 0.490 97 K N 0.064 120.471 120.400 0.011 0.000 2.687 97 K HA 0.443 4.758 4.320 -0.008 0.000 0.249 97 K C -1.835 174.787 176.600 0.036 0.000 0.994 97 K CA -0.541 55.760 56.287 0.024 0.000 0.913 97 K CB 2.213 34.725 32.500 0.019 0.000 1.202 97 K HN 0.411 nan 8.250 nan 0.000 0.460 98 V N 2.791 122.742 119.914 0.062 0.000 2.547 98 V HA 0.682 4.797 4.120 -0.008 0.000 0.299 98 V C -1.143 175.048 176.094 0.162 0.000 1.040 98 V CA -0.002 62.347 62.300 0.081 0.000 0.913 98 V CB 1.896 33.747 31.823 0.046 0.000 0.992 98 V HN 0.849 nan 8.190 nan 0.000 0.449 99 S N 5.786 121.570 115.700 0.139 0.000 2.536 99 S HA 0.590 5.055 4.470 -0.008 0.000 0.271 99 S C -1.241 173.436 174.600 0.129 0.000 1.134 99 S CA -0.469 57.806 58.200 0.126 0.000 0.897 99 S CB 1.685 64.902 63.200 0.028 0.000 1.094 99 S HN 0.816 nan 8.310 nan 0.000 0.473 100 L N 3.563 124.850 121.223 0.107 0.000 2.262 100 L HA 0.623 4.959 4.340 -0.008 0.000 0.288 100 L C -1.021 175.795 176.870 -0.090 0.000 1.035 100 L CA -0.275 54.572 54.840 0.012 0.000 0.820 100 L CB 0.798 42.848 42.059 -0.014 0.000 1.204 100 L HN 0.493 nan 8.230 nan 0.000 0.424 101 V N 5.432 125.306 119.914 -0.067 0.000 2.481 101 V HA 0.967 5.082 4.120 -0.008 0.000 0.286 101 V C 0.655 176.699 176.094 -0.084 0.000 1.042 101 V CA 0.379 62.638 62.300 -0.068 0.000 0.928 101 V CB 0.703 32.505 31.823 -0.035 0.000 0.986 101 V HN 0.991 nan 8.190 nan 0.000 0.462 102 G N 2.464 111.215 108.800 -0.083 0.000 2.435 102 G HA2 0.767 4.722 3.960 -0.008 0.000 0.228 102 G HA3 0.767 4.722 3.960 -0.008 0.000 0.228 102 G C -1.294 173.568 174.900 -0.063 0.000 1.198 102 G CA 0.220 45.273 45.100 -0.077 0.000 0.948 102 G HN 1.340 nan 8.290 nan 0.000 0.487 103 A N -2.117 120.669 122.820 -0.058 0.000 2.589 103 A HA 0.805 5.120 4.320 -0.008 0.000 0.296 103 A C 0.530 178.097 177.584 -0.028 0.000 1.062 103 A CA 0.854 52.867 52.037 -0.039 0.000 0.686 103 A CB 0.929 19.914 19.000 -0.025 0.000 1.282 103 A HN 2.711 nan 8.150 nan 0.000 0.404 104 G N 0.392 109.182 108.800 -0.018 0.000 2.248 104 G HA2 -0.184 3.771 3.960 -0.008 0.000 0.263 104 G HA3 -0.184 3.771 3.960 -0.008 0.000 0.263 104 G C 0.511 175.421 174.900 0.018 0.000 1.082 104 G CA 0.686 45.789 45.100 0.005 0.000 0.863 104 G HN 0.853 nan 8.290 nan 0.000 0.495 105 M N -0.866 118.728 119.600 -0.011 0.000 2.514 105 M HA 0.159 4.635 4.480 -0.008 0.000 0.258 105 M C 2.381 178.695 176.300 0.022 0.000 1.119 105 M CA 1.221 56.513 55.300 -0.012 0.000 1.111 105 M CB 0.040 32.596 32.600 -0.074 0.000 1.390 105 M HN 0.332 nan 8.290 nan 0.000 0.475 106 K N 0.670 121.079 120.400 0.015 0.000 2.057 106 K HA -0.124 4.191 4.320 -0.008 0.000 0.207 106 K C 1.657 178.279 176.600 0.037 0.000 1.049 106 K CA 1.794 58.091 56.287 0.016 0.000 0.931 106 K CB 0.051 32.554 32.500 0.004 0.000 0.714 106 K HN 0.322 nan 8.250 nan 0.000 0.440 107 S N -0.693 115.036 115.700 0.048 0.000 2.605 107 S HA -0.008 4.457 4.470 -0.008 0.000 0.217 107 S C 0.397 175.041 174.600 0.073 0.000 0.958 107 S CA -0.336 57.890 58.200 0.044 0.000 0.919 107 S CB 0.145 63.359 63.200 0.024 0.000 0.780 107 S HN 0.277 nan 8.310 nan 0.000 0.507 108 H N 2.425 121.501 119.070 0.009 0.000 2.336 108 H HA 0.374 4.922 4.556 -0.012 0.000 0.230 108 H C -2.253 173.094 175.328 0.032 0.000 1.426 108 H CA -2.210 53.852 56.048 0.023 0.000 1.359 108 H CB 1.048 30.826 29.762 0.026 0.000 1.555 108 H HN 0.178 nan 8.280 nan 0.000 0.512 109 P HA -0.071 nan 4.420 nan 0.000 0.220 109 P C 1.647 179.054 177.300 0.178 0.000 1.148 109 P CA 1.117 64.301 63.100 0.140 0.000 0.803 109 P CB -0.000 31.748 31.700 0.081 0.000 0.782 110 G N 0.538 109.497 108.800 0.264 0.000 2.485 110 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.221 110 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.221 110 G C 1.665 176.709 174.900 0.240 0.000 1.115 110 G CA 0.656 45.906 45.100 0.251 0.000 0.751 110 G HN 0.192 nan 8.290 nan 0.000 0.567 111 V N 0.896 120.929 119.914 0.198 0.000 2.261 111 V HA -0.210 3.905 4.120 -0.008 0.000 0.246 111 V C 3.152 179.399 176.094 0.255 0.000 1.047 111 V CA 2.446 64.846 62.300 0.166 0.000 1.015 111 V CB -0.987 30.762 31.823 -0.123 0.000 0.642 111 V HN 0.408 nan 8.190 nan 0.000 0.446 112 T N 0.407 115.043 114.554 0.137 0.000 2.652 112 T HA -0.216 4.129 4.350 -0.008 0.000 0.267 112 T C 2.079 176.894 174.700 0.192 0.000 1.039 112 T CA 1.781 63.951 62.100 0.117 0.000 1.153 112 T CB -0.568 68.322 68.868 0.036 0.000 0.863 112 T HN 0.582 nan 8.240 nan 0.000 0.428 113 A N 1.663 124.575 122.820 0.154 0.000 1.873 113 A HA -0.226 4.089 4.320 -0.008 0.000 0.218 113 A C 2.194 179.865 177.584 0.144 0.000 1.193 113 A CA 2.018 54.133 52.037 0.131 0.000 0.629 113 A CB -0.727 18.333 19.000 0.100 0.000 0.826 113 A HN 0.607 nan 8.150 nan 0.000 0.447 114 E N -1.807 118.493 120.200 0.166 0.000 2.204 114 E HA -0.153 4.192 4.350 -0.008 0.000 0.195 114 E C 1.702 178.368 176.600 0.111 0.000 0.990 114 E CA 1.006 57.447 56.400 0.067 0.000 0.821 114 E CB -0.222 29.458 29.700 -0.034 0.000 0.750 114 E HN 0.735 nan 8.360 nan 0.000 0.477 115 F N 1.058 121.138 119.950 0.217 0.000 2.113 115 F HA -0.234 4.291 4.527 -0.004 0.000 0.297 115 F C 2.153 178.006 175.800 0.088 0.000 1.103 115 F CA 1.189 59.329 58.000 0.233 0.000 1.248 115 F CB 0.081 39.208 39.000 0.210 0.000 0.999 115 F HN -0.036 nan 8.300 nan 0.000 0.475 116 M N 0.183 119.976 119.600 0.322 0.000 2.159 116 M HA -0.176 4.299 4.480 -0.008 0.000 0.263 116 M C 1.957 178.283 176.300 0.042 0.000 1.063 116 M CA 1.513 56.917 55.300 0.173 0.000 1.110 116 M CB -1.563 31.127 32.600 0.149 0.000 1.374 116 M HN 0.250 nan 8.290 nan 0.000 0.411 117 E N 0.517 120.731 120.200 0.024 0.000 2.106 117 E HA -0.069 4.277 4.350 -0.008 0.000 0.192 117 E C 2.189 178.743 176.600 -0.077 0.000 0.984 117 E CA 1.105 57.490 56.400 -0.025 0.000 0.806 117 E CB -0.145 29.540 29.700 -0.026 0.000 0.750 117 E HN 0.509 nan 8.360 nan 0.000 0.458 118 A N 1.072 123.814 122.820 -0.131 0.000 1.851 118 A HA -0.202 4.113 4.320 -0.008 0.000 0.216 118 A C 2.104 179.592 177.584 -0.160 0.000 1.195 118 A CA 1.321 53.246 52.037 -0.185 0.000 0.622 118 A CB -0.625 18.208 19.000 -0.278 0.000 0.831 118 A HN 0.120 nan 8.150 nan 0.000 0.444 119 L N -0.404 120.711 121.223 -0.180 0.000 2.141 119 L HA -0.094 4.241 4.340 -0.008 0.000 0.209 119 L C 2.581 179.407 176.870 -0.073 0.000 1.094 119 L CA 1.959 56.717 54.840 -0.136 0.000 0.763 119 L CB -0.687 41.291 42.059 -0.134 0.000 0.908 119 L HN 0.497 nan 8.230 nan 0.000 0.437 120 R N 0.017 120.486 120.500 -0.052 0.000 2.080 120 R HA -0.186 4.149 4.340 -0.008 0.000 0.236 120 R C 1.477 177.754 176.300 -0.038 0.000 1.137 120 R CA 2.005 58.086 56.100 -0.031 0.000 0.943 120 R CB -0.293 29.996 30.300 -0.018 0.000 0.846 120 R HN 0.321 nan 8.270 nan 0.000 0.431 121 D N 0.315 120.685 120.400 -0.050 0.000 2.348 121 D HA -0.070 4.565 4.640 -0.008 0.000 0.216 121 D C 1.182 177.454 176.300 -0.047 0.000 0.970 121 D CA 0.879 54.852 54.000 -0.047 0.000 0.889 121 D CB 0.363 41.130 40.800 -0.054 0.000 0.912 121 D HN 0.302 nan 8.370 nan 0.000 0.524 122 V N -1.605 118.276 119.914 -0.054 0.000 3.039 122 V HA 0.245 4.360 4.120 -0.008 0.000 0.369 122 V C 0.414 176.484 176.094 -0.039 0.000 1.344 122 V CA -0.677 61.595 62.300 -0.047 0.000 1.270 122 V CB -0.704 31.085 31.823 -0.057 0.000 1.284 122 V HN -0.120 nan 8.190 nan 0.000 0.518 123 N N 0.676 119.356 118.700 -0.033 0.000 2.698 123 N HA -0.181 4.554 4.740 -0.008 0.000 0.258 123 N C -0.447 175.048 175.510 -0.025 0.000 0.978 123 N CA 1.054 54.089 53.050 -0.025 0.000 0.777 123 N CB -1.028 37.447 38.487 -0.021 0.000 0.907 123 N HN 0.598 nan 8.380 nan 0.000 0.543 124 V N 1.315 121.211 119.914 -0.030 0.000 2.417 124 V HA 0.303 4.418 4.120 -0.008 0.000 0.291 124 V C 0.483 176.568 176.094 -0.015 0.000 1.024 124 V CA -0.974 61.309 62.300 -0.027 0.000 0.861 124 V CB 1.725 33.523 31.823 -0.041 0.000 0.985 124 V HN 0.422 nan 8.190 nan 0.000 0.436 125 N N 4.058 122.753 118.700 -0.008 0.000 2.422 125 N HA 0.395 5.130 4.740 -0.008 0.000 0.264 125 N C -0.533 174.984 175.510 0.011 0.000 1.063 125 N CA -0.312 52.739 53.050 0.001 0.000 0.959 125 N CB 0.673 39.158 38.487 -0.002 0.000 1.087 125 N HN 0.613 nan 8.380 nan 0.000 0.483 126 I N 3.167 123.753 120.570 0.026 0.000 2.363 126 I HA 0.075 4.240 4.170 -0.008 0.000 0.292 126 I C 1.039 177.174 176.117 0.031 0.000 1.075 126 I CA 0.040 61.368 61.300 0.046 0.000 1.333 126 I CB 0.836 38.885 38.000 0.080 0.000 1.415 126 I HN 0.662 nan 8.210 nan 0.000 0.502 127 E N 5.238 125.451 120.200 0.022 0.000 2.216 127 E HA 0.171 4.516 4.350 -0.008 0.000 0.192 127 E C -0.484 176.121 176.600 0.009 0.000 0.973 127 E CA 0.556 56.961 56.400 0.009 0.000 0.851 127 E CB 0.411 30.109 29.700 -0.003 0.000 0.804 127 E HN 0.384 nan 8.360 nan 0.000 0.477 128 L N 0.497 121.729 121.223 0.015 0.000 2.424 128 L HA 0.469 4.804 4.340 -0.008 0.000 0.258 128 L C -0.990 175.889 176.870 0.015 0.000 0.995 128 L CA -0.430 54.417 54.840 0.011 0.000 0.821 128 L CB 2.279 44.340 42.059 0.004 0.000 1.383 128 L HN -0.073 nan 8.230 nan 0.000 0.410 129 I N 0.779 121.352 120.570 0.004 0.000 2.499 129 I HA 0.578 4.743 4.170 -0.008 0.000 0.288 129 I C -0.652 175.448 176.117 -0.029 0.000 1.048 129 I CA -0.395 60.896 61.300 -0.015 0.000 1.062 129 I CB 2.154 40.146 38.000 -0.014 0.000 1.238 129 I HN 0.493 nan 8.210 nan 0.000 0.426 130 S N 4.359 120.028 115.700 -0.051 0.000 2.620 130 S HA 0.530 4.995 4.470 -0.008 0.000 0.244 130 S C -0.450 174.098 174.600 -0.085 0.000 1.192 130 S CA -0.435 57.734 58.200 -0.052 0.000 1.148 130 S CB 0.706 63.888 63.200 -0.030 0.000 1.106 130 S HN 0.792 nan 8.310 nan 0.000 0.474 131 T N 1.019 115.515 114.554 -0.096 0.000 2.927 131 T HA 0.935 5.280 4.350 -0.008 0.000 0.286 131 T C 0.027 174.674 174.700 -0.090 0.000 1.040 131 T CA -0.229 61.797 62.100 -0.125 0.000 1.010 131 T CB 1.660 70.429 68.868 -0.166 0.000 1.177 131 T HN 1.045 nan 8.240 nan 0.000 0.546 132 S N -0.810 114.834 115.700 -0.094 0.000 2.724 132 S HA 0.383 4.848 4.470 -0.008 0.000 0.278 132 S C 0.619 175.177 174.600 -0.071 0.000 1.190 132 S CA -0.538 57.620 58.200 -0.069 0.000 0.860 132 S CB 0.964 64.129 63.200 -0.058 0.000 1.206 132 S HN 0.852 nan 8.310 nan 0.000 0.507 133 E N -0.207 119.962 120.200 -0.053 0.000 2.268 133 E HA -0.037 4.308 4.350 -0.008 0.000 0.195 133 E C 1.249 177.815 176.600 -0.055 0.000 0.995 133 E CA 1.443 57.816 56.400 -0.046 0.000 0.836 133 E CB -0.123 29.559 29.700 -0.030 0.000 0.763 133 E HN 0.595 nan 8.360 nan 0.000 0.491 134 I N -1.647 118.886 120.570 -0.062 0.000 3.966 134 I HA 0.400 4.565 4.170 -0.008 0.000 0.324 134 I C -0.576 175.493 176.117 -0.080 0.000 1.517 134 I CA -0.293 60.969 61.300 -0.064 0.000 1.117 134 I CB 0.125 38.097 38.000 -0.046 0.000 1.190 134 I HN -0.120 nan 8.210 nan 0.000 0.466 135 R N 1.477 121.916 120.500 -0.102 0.000 2.647 135 R HA 0.619 4.954 4.340 -0.008 0.000 0.260 135 R C -2.416 173.781 176.300 -0.172 0.000 1.154 135 R CA -0.322 55.708 56.100 -0.117 0.000 1.029 135 R CB 0.940 31.190 30.300 -0.085 0.000 1.262 135 R HN 0.237 nan 8.270 nan 0.000 0.437 136 I N 3.432 123.856 120.570 -0.242 0.000 2.411 136 I HA 0.412 4.577 4.170 -0.008 0.000 0.284 136 I C -0.606 175.300 176.117 -0.351 0.000 1.012 136 I CA -0.665 60.391 61.300 -0.408 0.000 1.119 136 I CB 2.208 39.752 38.000 -0.761 0.000 1.261 136 I HN 0.557 nan 8.210 nan 0.000 0.448 137 S N 5.440 120.999 115.700 -0.235 0.000 2.500 137 S HA 0.737 5.202 4.470 -0.008 0.000 0.301 137 S C -0.441 174.121 174.600 -0.064 0.000 1.092 137 S CA -0.676 57.465 58.200 -0.098 0.000 1.030 137 S CB 2.364 65.533 63.200 -0.051 0.000 1.031 137 S HN 0.445 nan 8.310 nan 0.000 0.483 138 V N 1.153 121.098 119.914 0.052 0.000 2.876 138 V HA 0.697 4.812 4.120 -0.008 0.000 0.312 138 V C -1.107 175.028 176.094 0.068 0.000 1.085 138 V CA -1.054 61.296 62.300 0.083 0.000 0.945 138 V CB 1.346 33.292 31.823 0.204 0.000 1.017 138 V HN 0.752 nan 8.190 nan 0.000 0.428 139 L N 5.496 126.743 121.223 0.040 0.000 2.295 139 L HA 0.726 5.061 4.340 -0.008 0.000 0.285 139 L C -0.158 176.724 176.870 0.020 0.000 1.035 139 L CA -0.564 54.289 54.840 0.022 0.000 0.806 139 L CB 1.566 43.627 42.059 0.003 0.000 1.214 139 L HN 0.806 nan 8.230 nan 0.000 0.426 140 I N -0.084 120.493 120.570 0.011 0.000 3.516 140 I HA 0.554 4.719 4.170 -0.008 0.000 0.307 140 I C -0.564 175.545 176.117 -0.013 0.000 1.157 140 I CA -1.538 59.763 61.300 0.002 0.000 0.983 140 I CB 1.648 39.652 38.000 0.006 0.000 1.351 140 I HN 0.448 nan 8.210 nan 0.000 0.484 141 R N 1.678 122.167 120.500 -0.018 0.000 2.491 141 R HA 0.142 4.477 4.340 -0.008 0.000 0.283 141 R C 1.502 177.788 176.300 -0.023 0.000 1.072 141 R CA 0.659 56.743 56.100 -0.026 0.000 1.048 141 R CB 0.428 30.713 30.300 -0.026 0.000 0.983 141 R HN 0.786 nan 8.270 nan 0.000 0.450 142 E N 1.562 121.746 120.200 -0.027 0.000 2.209 142 E HA -0.273 4.072 4.350 -0.008 0.000 0.196 142 E C 0.137 176.726 176.600 -0.018 0.000 0.993 142 E CA 1.621 58.009 56.400 -0.021 0.000 0.819 142 E CB 0.010 29.695 29.700 -0.024 0.000 0.745 142 E HN 0.567 nan 8.360 nan 0.000 0.477 143 D N 1.026 121.414 120.400 -0.020 0.000 2.348 143 D HA -0.079 4.556 4.640 -0.008 0.000 0.216 143 D C 0.659 176.949 176.300 -0.017 0.000 0.970 143 D CA 0.763 54.753 54.000 -0.017 0.000 0.889 143 D CB -0.071 40.719 40.800 -0.018 0.000 0.912 143 D HN 0.247 nan 8.370 nan 0.000 0.524 144 D N -0.396 119.993 120.400 -0.019 0.000 2.349 144 D HA 0.018 4.653 4.640 -0.008 0.000 0.214 144 D C 1.850 178.135 176.300 -0.025 0.000 1.063 144 D CA -0.154 53.833 54.000 -0.022 0.000 0.847 144 D CB 0.397 41.183 40.800 -0.023 0.000 0.933 144 D HN 0.085 nan 8.370 nan 0.000 0.513 145 L N 1.191 122.403 121.223 -0.019 0.000 2.012 145 L HA -0.171 4.164 4.340 -0.008 0.000 0.210 145 L C 2.040 178.897 176.870 -0.022 0.000 1.073 145 L CA 1.639 56.467 54.840 -0.019 0.000 0.748 145 L CB -0.753 41.301 42.059 -0.009 0.000 0.891 145 L HN 0.003 nan 8.230 nan 0.000 0.431 146 D N -0.585 119.808 120.400 -0.012 0.000 2.127 146 D HA -0.255 4.380 4.640 -0.008 0.000 0.190 146 D C 2.049 178.340 176.300 -0.015 0.000 1.000 146 D CA 1.888 55.885 54.000 -0.005 0.000 0.839 146 D CB -0.057 40.741 40.800 -0.002 0.000 0.955 146 D HN 0.279 nan 8.370 nan 0.000 0.446 147 A N -0.116 122.689 122.820 -0.025 0.000 2.014 147 A HA 0.230 4.545 4.320 -0.008 0.000 0.218 147 A C 2.306 179.853 177.584 -0.061 0.000 1.163 147 A CA 1.859 53.875 52.037 -0.035 0.000 0.652 147 A CB -0.772 18.209 19.000 -0.033 0.000 0.808 147 A HN 0.370 nan 8.150 nan 0.000 0.449 148 A N 0.028 122.804 122.820 -0.074 0.000 1.872 148 A HA 0.244 4.559 4.320 -0.008 0.000 0.214 148 A C 2.497 179.986 177.584 -0.159 0.000 1.187 148 A CA 1.779 53.745 52.037 -0.118 0.000 0.614 148 A CB -1.008 17.932 19.000 -0.101 0.000 0.826 148 A HN 0.949 nan 8.150 nan 0.000 0.442 149 A N -0.358 122.376 122.820 -0.143 0.000 1.877 149 A HA -0.018 4.298 4.320 -0.008 0.000 0.216 149 A C 2.489 179.928 177.584 -0.241 0.000 1.186 149 A CA 2.774 54.657 52.037 -0.257 0.000 0.620 149 A CB -0.991 17.916 19.000 -0.156 0.000 0.822 149 A HN 0.722 nan 8.150 nan 0.000 0.443 150 R N -0.664 119.814 120.500 -0.036 0.000 2.096 150 R HA 0.157 4.492 4.340 -0.008 0.000 0.235 150 R C 2.506 178.806 176.300 -0.000 0.000 1.127 150 R CA 2.180 58.312 56.100 0.054 0.000 0.968 150 R CB -1.665 28.657 30.300 0.038 0.000 0.861 150 R HN 0.899 nan 8.270 nan 0.000 0.440 151 A N 0.851 123.628 122.820 -0.071 0.000 1.873 151 A HA 0.079 4.394 4.320 -0.008 0.000 0.215 151 A C 2.473 179.981 177.584 -0.127 0.000 1.186 151 A CA 1.397 53.372 52.037 -0.104 0.000 0.616 151 A CB -0.265 18.654 19.000 -0.136 0.000 0.823 151 A HN 0.440 nan 8.150 nan 0.000 0.442 152 L N -1.388 119.740 121.223 -0.159 0.000 2.156 152 L HA -0.135 4.201 4.340 -0.008 0.000 0.208 152 L C 2.631 179.540 176.870 0.065 0.000 1.095 152 L CA 0.883 55.677 54.840 -0.076 0.000 0.770 152 L CB -0.673 41.299 42.059 -0.145 0.000 0.914 152 L HN 0.430 nan 8.230 nan 0.000 0.439 153 H N -0.170 118.926 119.070 0.044 0.000 2.293 153 H HA -0.197 4.354 4.556 -0.009 0.000 0.300 153 H C 2.126 177.470 175.328 0.027 0.000 1.082 153 H CA 1.782 57.860 56.048 0.051 0.000 1.308 153 H CB -0.100 29.675 29.762 0.022 0.000 1.375 153 H HN 0.387 nan 8.280 nan 0.000 0.495 154 E N 0.488 120.757 120.200 0.115 0.000 2.038 154 E HA -0.253 4.092 4.350 -0.008 0.000 0.195 154 E C 2.307 178.884 176.600 -0.040 0.000 1.000 154 E CA 1.417 57.832 56.400 0.025 0.000 0.803 154 E CB 0.144 29.838 29.700 -0.010 0.000 0.750 154 E HN 0.225 nan 8.360 nan 0.000 0.448 155 Q N -0.056 119.662 119.800 -0.136 0.000 2.002 155 Q HA -0.152 4.184 4.340 -0.008 0.000 0.204 155 Q C 1.585 177.367 176.000 -0.363 0.000 0.988 155 Q CA 2.196 57.794 55.803 -0.342 0.000 0.843 155 Q CB -0.324 28.048 28.738 -0.610 0.000 0.908 155 Q HN 0.405 nan 8.270 nan 0.000 0.420 156 F N -0.490 119.466 119.950 0.010 0.000 2.765 156 F HA 0.262 4.787 4.527 -0.002 0.000 0.302 156 F C 1.164 176.984 175.800 0.032 0.000 1.111 156 F CA 0.409 58.420 58.000 0.019 0.000 1.359 156 F CB -0.251 38.762 39.000 0.023 0.000 1.097 156 F HN 0.228 nan 8.300 nan 0.000 0.577 157 Q N 1.088 120.984 119.800 0.160 0.000 2.459 157 Q HA -0.191 4.144 4.340 -0.008 0.000 0.322 157 Q C -0.879 175.194 176.000 0.123 0.000 1.427 157 Q CA 0.980 56.849 55.803 0.110 0.000 0.861 157 Q CB -2.999 25.782 28.738 0.072 0.000 1.137 157 Q HN 0.554 nan 8.270 nan 0.000 0.394 158 L N -0.725 120.600 121.223 0.170 0.000 2.334 158 L HA 0.980 5.315 4.340 -0.008 0.000 0.273 158 L C 1.106 178.015 176.870 0.066 0.000 1.013 158 L CA -0.455 54.478 54.840 0.154 0.000 0.816 158 L CB 2.311 44.505 42.059 0.225 0.000 1.278 158 L HN 0.954 nan 8.230 nan 0.000 0.431 159 G N 0.171 108.983 108.800 0.020 0.000 2.317 159 G HA2 0.464 4.419 3.960 -0.008 0.000 0.293 159 G HA3 0.464 4.419 3.960 -0.008 0.000 0.293 159 G C -0.459 174.429 174.900 -0.019 0.000 1.287 159 G CA 0.039 45.108 45.100 -0.053 0.000 0.850 159 G HN 1.008 nan 8.290 nan 0.000 0.515 160 G N 0.000 108.782 108.800 -0.031 0.000 5.446 160 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 160 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 160 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925