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 3dvj_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTEEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLTMMA RKMKXXXXEE EIREAFRVFD KDGNGYISAA DATA SEQUENCE ELRHVMTNLG EKLTDEEVDE MIREADIDGD GQVNYEEFVQ MMTA 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 0.000 176.887 176.870 0.029 0.000 1.165 4 L CA 0.000 54.874 54.840 0.057 0.000 0.813 4 L CB 0.000 42.128 42.059 0.115 0.000 0.961 5 T N -2.530 112.025 114.554 0.001 0.000 2.862 5 T HA 0.517 4.870 4.350 0.006 0.000 0.276 5 T C 0.909 175.598 174.700 -0.018 0.000 0.974 5 T CA 0.609 62.701 62.100 -0.012 0.000 0.966 5 T CB 1.553 70.404 68.868 -0.028 0.000 1.072 5 T HN 1.109 nan 8.240 nan 0.000 0.538 6 E N 0.274 120.464 120.200 -0.017 0.000 2.106 6 E HA -0.093 4.261 4.350 0.006 0.000 0.192 6 E C 2.491 179.071 176.600 -0.034 0.000 0.984 6 E CA 1.321 57.712 56.400 -0.015 0.000 0.806 6 E CB -0.507 29.187 29.700 -0.011 0.000 0.750 6 E HN 0.850 nan 8.360 nan 0.000 0.458 7 E N 0.157 120.328 120.200 -0.049 0.000 2.077 7 E HA -0.249 4.105 4.350 0.006 0.000 0.193 7 E C 1.893 178.413 176.600 -0.133 0.000 0.989 7 E CA 1.722 58.081 56.400 -0.068 0.000 0.800 7 E CB -1.121 28.543 29.700 -0.060 0.000 0.746 7 E HN 0.481 nan 8.360 nan 0.000 0.452 8 Q N -0.477 119.200 119.800 -0.204 0.000 2.378 8 Q HA 0.213 4.556 4.340 0.006 0.000 0.205 8 Q C 2.286 177.904 176.000 -0.637 0.000 0.954 8 Q CA 0.983 56.498 55.803 -0.480 0.000 0.901 8 Q CB -0.619 27.830 28.738 -0.481 0.000 0.981 8 Q HN 0.778 nan 8.270 nan 0.000 0.483 9 I N 1.230 121.689 120.570 -0.186 0.000 2.233 9 I HA -0.058 4.116 4.170 0.006 0.000 0.243 9 I C 2.868 179.055 176.117 0.116 0.000 1.093 9 I CA 1.281 62.630 61.300 0.080 0.000 1.380 9 I CB -0.549 37.514 38.000 0.106 0.000 1.067 9 I HN 0.457 nan 8.210 nan 0.000 0.413 10 A N 0.646 123.479 122.820 0.022 0.000 2.015 10 A HA -0.191 4.133 4.320 0.006 0.000 0.219 10 A C 2.345 179.973 177.584 0.073 0.000 1.163 10 A CA 1.972 54.038 52.037 0.049 0.000 0.646 10 A CB -0.947 18.060 19.000 0.012 0.000 0.806 10 A HN 0.461 nan 8.150 nan 0.000 0.448 11 E N -0.499 119.695 120.200 -0.010 0.000 2.015 11 E HA -0.133 4.221 4.350 0.006 0.000 0.191 11 E C 1.668 178.406 176.600 0.230 0.000 0.991 11 E CA 1.397 57.808 56.400 0.017 0.000 0.802 11 E CB -0.982 28.628 29.700 -0.151 0.000 0.759 11 E HN 0.534 nan 8.360 nan 0.000 0.447 12 F N 1.882 121.975 119.950 0.239 0.000 2.063 12 F HA -0.206 4.325 4.527 0.007 0.000 0.298 12 F C 2.751 178.802 175.800 0.419 0.000 1.109 12 F CA 1.817 60.023 58.000 0.343 0.000 1.212 12 F CB -1.181 38.001 39.000 0.304 0.000 0.973 12 F HN 0.146 nan 8.300 nan 0.000 0.480 13 K N -0.059 120.725 120.400 0.640 0.000 2.034 13 K HA -0.235 4.088 4.320 0.006 0.000 0.214 13 K C 1.948 178.774 176.600 0.377 0.000 1.051 13 K CA 1.852 58.452 56.287 0.523 0.000 0.931 13 K CB -0.964 31.679 32.500 0.238 0.000 0.715 13 K HN 0.499 nan 8.250 nan 0.000 0.446 14 E N -0.322 120.044 120.200 0.276 0.000 2.208 14 E HA 0.021 4.375 4.350 0.006 0.000 0.193 14 E C 2.171 178.903 176.600 0.220 0.000 0.988 14 E CA 0.740 57.259 56.400 0.199 0.000 0.828 14 E CB -0.235 29.547 29.700 0.136 0.000 0.763 14 E HN 0.463 nan 8.360 nan 0.000 0.478 15 A N 1.150 124.165 122.820 0.326 0.000 1.851 15 A HA -0.225 4.099 4.320 0.006 0.000 0.216 15 A C 2.016 179.809 177.584 0.348 0.000 1.195 15 A CA 1.368 53.656 52.037 0.419 0.000 0.622 15 A CB -0.964 18.426 19.000 0.649 0.000 0.831 15 A HN 0.386 nan 8.150 nan 0.000 0.444 16 F N 1.120 120.975 119.950 -0.158 0.000 2.154 16 F HA -0.209 4.322 4.527 0.007 0.000 0.301 16 F C 2.649 178.371 175.800 -0.130 0.000 1.087 16 F CA 2.042 59.606 58.000 -0.726 0.000 1.274 16 F CB -0.201 38.358 39.000 -0.734 0.000 1.009 16 F HN 0.250 nan 8.300 nan 0.000 0.485 17 S N 0.015 115.800 115.700 0.142 0.000 2.481 17 S HA -0.078 4.395 4.470 0.006 0.000 0.231 17 S C 2.247 176.817 174.600 -0.050 0.000 0.996 17 S CA 1.002 59.241 58.200 0.065 0.000 0.942 17 S CB -0.850 62.431 63.200 0.136 0.000 0.768 17 S HN 0.389 nan 8.310 nan 0.000 0.520 18 L N -0.254 120.920 121.223 -0.081 0.000 2.093 18 L HA 0.232 4.576 4.340 0.006 0.000 0.208 18 L C 2.350 178.976 176.870 -0.406 0.000 1.085 18 L CA 1.929 56.615 54.840 -0.256 0.000 0.755 18 L CB -1.904 39.939 42.059 -0.359 0.000 0.904 18 L HN 0.565 nan 8.230 nan 0.000 0.435 19 F N -0.574 119.267 119.950 -0.182 0.000 2.270 19 F HA 0.095 4.625 4.527 0.004 0.000 0.295 19 F C 1.572 177.202 175.800 -0.284 0.000 1.087 19 F CA 0.691 58.556 58.000 -0.225 0.000 1.365 19 F CB -0.113 38.729 39.000 -0.265 0.000 1.056 19 F HN 0.282 nan 8.300 nan 0.000 0.506 20 D N 1.009 121.262 120.400 -0.245 0.000 2.885 20 D HA -0.012 4.632 4.640 0.006 0.000 0.234 20 D C 1.383 177.632 176.300 -0.085 0.000 1.129 20 D CA 0.175 54.038 54.000 -0.227 0.000 0.991 20 D CB -0.111 40.518 40.800 -0.285 0.000 1.137 20 D HN -0.078 nan 8.370 nan 0.000 0.459 21 K N 0.680 121.039 120.400 -0.068 0.000 2.077 21 K HA -0.200 4.124 4.320 0.006 0.000 0.213 21 K C 1.147 177.732 176.600 -0.023 0.000 1.051 21 K CA 1.572 57.830 56.287 -0.047 0.000 0.929 21 K CB -0.299 32.177 32.500 -0.041 0.000 0.715 21 K HN 0.497 nan 8.250 nan 0.000 0.451 22 D N -1.243 119.149 120.400 -0.014 0.000 2.340 22 D HA 0.057 4.701 4.640 0.006 0.000 0.220 22 D C 1.129 177.437 176.300 0.015 0.000 1.039 22 D CA 0.756 54.757 54.000 0.001 0.000 0.866 22 D CB -0.145 40.658 40.800 0.004 0.000 0.913 22 D HN 0.289 nan 8.370 nan 0.000 0.523 23 G N 2.056 110.869 108.800 0.022 0.000 2.196 23 G HA2 -0.377 3.587 3.960 0.006 0.000 0.268 23 G HA3 -0.377 3.587 3.960 0.006 0.000 0.268 23 G C 0.673 175.615 174.900 0.069 0.000 0.975 23 G CA 0.679 45.809 45.100 0.050 0.000 0.648 23 G HN 0.571 nan 8.290 nan 0.000 0.538 24 D N 0.350 120.788 120.400 0.064 0.000 2.371 24 D HA 0.295 4.938 4.640 0.006 0.000 0.234 24 D C 1.798 178.163 176.300 0.108 0.000 1.049 24 D CA 0.737 54.778 54.000 0.068 0.000 0.907 24 D CB -0.882 39.948 40.800 0.050 0.000 0.891 24 D HN 1.634 nan 8.370 nan 0.000 0.531 25 G N -0.002 108.907 108.800 0.181 0.000 2.148 25 G HA2 -0.243 3.721 3.960 0.006 0.000 0.254 25 G HA3 -0.243 3.721 3.960 0.006 0.000 0.254 25 G C 0.337 175.461 174.900 0.373 0.000 0.981 25 G CA 0.786 46.048 45.100 0.270 0.000 0.670 25 G HN 0.957 nan 8.290 nan 0.000 0.528 26 T N -2.224 112.500 114.554 0.284 0.000 2.900 26 T HA 0.713 5.067 4.350 0.006 0.000 0.303 26 T C -0.495 174.230 174.700 0.042 0.000 1.142 26 T CA -0.897 61.348 62.100 0.243 0.000 1.007 26 T CB 2.345 71.300 68.868 0.145 0.000 1.156 26 T HN 0.593 nan 8.240 nan 0.000 0.490 27 I N 3.363 123.923 120.570 -0.018 0.000 2.328 27 I HA 0.330 4.504 4.170 0.006 0.000 0.287 27 I C 1.194 177.305 176.117 -0.011 0.000 1.012 27 I CA -0.691 60.558 61.300 -0.085 0.000 1.195 27 I CB 1.544 39.440 38.000 -0.173 0.000 1.350 27 I HN 0.967 nan 8.210 nan 0.000 0.464 28 T N 0.532 115.085 114.554 -0.001 0.000 2.788 28 T HA 0.096 4.450 4.350 0.006 0.000 0.287 28 T C 1.537 176.243 174.700 0.010 0.000 1.007 28 T CA 0.014 62.120 62.100 0.010 0.000 1.005 28 T CB 1.192 70.067 68.868 0.012 0.000 1.012 28 T HN 0.727 nan 8.240 nan 0.000 0.530 29 T N -0.694 113.867 114.554 0.010 0.000 2.759 29 T HA -0.157 4.197 4.350 0.006 0.000 0.269 29 T C 1.700 176.411 174.700 0.017 0.000 1.042 29 T CA 1.209 63.316 62.100 0.012 0.000 1.140 29 T CB -0.547 68.327 68.868 0.009 0.000 0.864 29 T HN 0.712 nan 8.240 nan 0.000 0.455 30 K N 1.010 121.419 120.400 0.015 0.000 2.147 30 K HA -0.080 4.243 4.320 0.006 0.000 0.205 30 K C 2.520 179.133 176.600 0.021 0.000 1.049 30 K CA 1.608 57.904 56.287 0.015 0.000 0.936 30 K CB -0.108 32.397 32.500 0.010 0.000 0.722 30 K HN 0.589 nan 8.250 nan 0.000 0.446 31 E N 0.746 120.962 120.200 0.027 0.000 2.051 31 E HA -0.088 4.266 4.350 0.006 0.000 0.189 31 E C 2.036 178.693 176.600 0.096 0.000 0.979 31 E CA 0.617 57.043 56.400 0.043 0.000 0.803 31 E CB -0.012 29.706 29.700 0.030 0.000 0.761 31 E HN 0.156 nan 8.360 nan 0.000 0.451 32 L N 0.603 121.886 121.223 0.100 0.000 2.013 32 L HA -0.184 4.160 4.340 0.006 0.000 0.212 32 L C 2.612 179.540 176.870 0.096 0.000 1.073 32 L CA 1.427 56.345 54.840 0.129 0.000 0.753 32 L CB -0.959 41.131 42.059 0.053 0.000 0.890 32 L HN 0.270 nan 8.230 nan 0.000 0.432 33 G N -0.905 107.927 108.800 0.054 0.000 2.476 33 G HA2 -0.291 3.673 3.960 0.006 0.000 0.218 33 G HA3 -0.291 3.673 3.960 0.006 0.000 0.218 33 G C 1.589 176.509 174.900 0.033 0.000 1.164 33 G CA 1.508 46.630 45.100 0.036 0.000 0.768 33 G HN 0.295 nan 8.290 nan 0.000 0.560 34 T N 0.429 115.000 114.554 0.029 0.000 2.746 34 T HA -0.095 4.259 4.350 0.006 0.000 0.267 34 T C 2.588 177.287 174.700 -0.001 0.000 1.039 34 T CA 1.295 63.400 62.100 0.008 0.000 1.142 34 T CB -0.222 68.644 68.868 -0.003 0.000 0.866 34 T HN 0.070 nan 8.240 nan 0.000 0.444 35 V N 1.695 121.624 119.914 0.024 0.000 2.358 35 V HA -0.142 3.981 4.120 0.006 0.000 0.246 35 V C 2.568 178.679 176.094 0.029 0.000 1.047 35 V CA 1.220 63.519 62.300 -0.002 0.000 1.035 35 V CB -0.527 31.319 31.823 0.038 0.000 0.658 35 V HN 0.431 nan 8.190 nan 0.000 0.452 36 M N -0.341 119.301 119.600 0.070 0.000 2.159 36 M HA -0.137 4.347 4.480 0.006 0.000 0.263 36 M C 2.276 178.588 176.300 0.019 0.000 1.063 36 M CA 1.686 57.021 55.300 0.057 0.000 1.110 36 M CB -1.270 31.365 32.600 0.058 0.000 1.374 36 M HN 0.299 nan 8.290 nan 0.000 0.411 37 R N 0.073 120.578 120.500 0.008 0.000 2.073 37 R HA -0.065 4.279 4.340 0.006 0.000 0.229 37 R C 2.366 178.649 176.300 -0.028 0.000 1.120 37 R CA 1.703 57.799 56.100 -0.007 0.000 0.967 37 R CB -0.499 29.797 30.300 -0.006 0.000 0.862 37 R HN 0.515 nan 8.270 nan 0.000 0.436 38 S N 0.975 116.649 115.700 -0.043 0.000 2.440 38 S HA -0.090 4.384 4.470 0.006 0.000 0.238 38 S C 1.629 176.171 174.600 -0.096 0.000 1.010 38 S CA 0.940 59.095 58.200 -0.076 0.000 0.972 38 S CB -0.238 62.902 63.200 -0.099 0.000 0.774 38 S HN 0.249 nan 8.310 nan 0.000 0.501 39 L N 1.295 122.475 121.223 -0.071 0.000 2.688 39 L HA 0.371 4.715 4.340 0.006 0.000 0.234 39 L C 1.654 178.491 176.870 -0.056 0.000 1.192 39 L CA 0.168 54.957 54.840 -0.084 0.000 0.984 39 L CB -0.575 41.460 42.059 -0.039 0.000 1.232 39 L HN 0.552 nan 8.230 nan 0.000 0.465 40 G N -0.835 107.938 108.800 -0.045 0.000 2.168 40 G HA2 -0.241 3.723 3.960 0.006 0.000 0.263 40 G HA3 -0.241 3.723 3.960 0.006 0.000 0.263 40 G C 0.337 175.233 174.900 -0.007 0.000 0.977 40 G CA 0.014 45.099 45.100 -0.025 0.000 0.659 40 G HN 0.353 nan 8.290 nan 0.000 0.533 41 Q N -0.505 119.295 119.800 0.001 0.000 2.193 41 Q HA 0.603 4.947 4.340 0.006 0.000 0.246 41 Q C -0.150 175.857 176.000 0.011 0.000 0.959 41 Q CA -0.804 55.006 55.803 0.013 0.000 0.904 41 Q CB 1.253 30.007 28.738 0.026 0.000 1.238 41 Q HN 0.261 nan 8.270 nan 0.000 0.469 42 N N 1.216 119.924 118.700 0.013 0.000 2.750 42 N HA 0.284 5.028 4.740 0.006 0.000 0.253 42 N C -2.661 172.856 175.510 0.012 0.000 1.408 42 N CA -1.138 51.919 53.050 0.011 0.000 0.780 42 N CB 0.653 39.144 38.487 0.007 0.000 1.191 42 N HN 0.229 nan 8.380 nan 0.000 0.511 43 P HA 0.290 nan 4.420 nan 0.000 0.282 43 P C -0.130 177.177 177.300 0.011 0.000 1.249 43 P CA -0.295 62.814 63.100 0.015 0.000 0.806 43 P CB 0.921 32.633 31.700 0.019 0.000 0.984 44 T N -1.621 112.939 114.554 0.009 0.000 2.874 44 T HA 0.112 4.465 4.350 0.006 0.000 0.281 44 T C 1.411 176.115 174.700 0.007 0.000 0.994 44 T CA -0.546 61.558 62.100 0.007 0.000 1.015 44 T CB 0.720 69.591 68.868 0.006 0.000 1.028 44 T HN 0.531 nan 8.240 nan 0.000 0.523 45 E N 1.469 121.673 120.200 0.006 0.000 2.114 45 E HA -0.267 4.087 4.350 0.006 0.000 0.199 45 E C 2.082 178.685 176.600 0.005 0.000 1.008 45 E CA 1.931 58.334 56.400 0.006 0.000 0.810 45 E CB -1.214 28.489 29.700 0.005 0.000 0.739 45 E HN 0.803 nan 8.360 nan 0.000 0.456 46 A N 1.468 124.291 122.820 0.004 0.000 1.929 46 A HA -0.158 4.165 4.320 0.006 0.000 0.216 46 A C 2.126 179.711 177.584 0.002 0.000 1.176 46 A CA 1.377 53.415 52.037 0.003 0.000 0.628 46 A CB -0.410 18.591 19.000 0.002 0.000 0.816 46 A HN 0.359 nan 8.150 nan 0.000 0.444 47 E N 0.111 120.313 120.200 0.003 0.000 2.031 47 E HA -0.183 4.170 4.350 0.006 0.000 0.193 47 E C 1.951 178.551 176.600 0.001 0.000 0.994 47 E CA 1.303 57.704 56.400 0.003 0.000 0.800 47 E CB -0.398 29.306 29.700 0.006 0.000 0.752 47 E HN 0.610 nan 8.360 nan 0.000 0.447 48 L N 1.052 122.277 121.223 0.004 0.000 2.013 48 L HA -0.298 4.045 4.340 0.006 0.000 0.212 48 L C 2.715 179.584 176.870 -0.002 0.000 1.073 48 L CA 1.524 56.365 54.840 0.003 0.000 0.753 48 L CB -0.550 41.514 42.059 0.008 0.000 0.890 48 L HN 0.196 nan 8.230 nan 0.000 0.432 49 Q N -0.237 119.563 119.800 -0.000 0.000 2.030 49 Q HA -0.242 4.102 4.340 0.006 0.000 0.204 49 Q C 1.951 177.948 176.000 -0.005 0.000 0.986 49 Q CA 1.845 57.648 55.803 -0.001 0.000 0.843 49 Q CB -0.228 28.510 28.738 0.001 0.000 0.904 49 Q HN 0.479 nan 8.270 nan 0.000 0.420 50 D N 0.428 120.824 120.400 -0.006 0.000 2.126 50 D HA -0.201 4.442 4.640 0.006 0.000 0.190 50 D C 1.896 178.186 176.300 -0.016 0.000 1.001 50 D CA 1.416 55.410 54.000 -0.009 0.000 0.841 50 D CB -0.265 40.531 40.800 -0.008 0.000 0.949 50 D HN 0.241 nan 8.370 nan 0.000 0.446 51 M N -0.134 119.454 119.600 -0.019 0.000 2.089 51 M HA -0.215 4.269 4.480 0.006 0.000 0.257 51 M C 2.339 178.618 176.300 -0.036 0.000 1.071 51 M CA 1.469 56.750 55.300 -0.032 0.000 1.096 51 M CB -0.395 32.184 32.600 -0.035 0.000 1.330 51 M HN 0.045 nan 8.290 nan 0.000 0.403 52 I N -0.326 120.229 120.570 -0.025 0.000 2.233 52 I HA -0.250 3.924 4.170 0.006 0.000 0.243 52 I C 2.238 178.346 176.117 -0.014 0.000 1.093 52 I CA 1.028 62.316 61.300 -0.019 0.000 1.380 52 I CB -0.606 37.389 38.000 -0.008 0.000 1.067 52 I HN 0.353 nan 8.210 nan 0.000 0.413 53 N N 1.563 120.257 118.700 -0.011 0.000 2.132 53 N HA -0.278 4.466 4.740 0.006 0.000 0.191 53 N C 1.786 177.287 175.510 -0.015 0.000 1.015 53 N CA 2.332 55.376 53.050 -0.010 0.000 0.864 53 N CB -0.134 38.348 38.487 -0.008 0.000 1.006 53 N HN 0.465 nan 8.380 nan 0.000 0.430 54 E N -0.445 119.742 120.200 -0.022 0.000 2.204 54 E HA -0.013 4.341 4.350 0.006 0.000 0.194 54 E C 1.703 178.283 176.600 -0.033 0.000 0.989 54 E CA 1.491 57.875 56.400 -0.028 0.000 0.824 54 E CB -0.664 29.016 29.700 -0.034 0.000 0.756 54 E HN 0.447 nan 8.360 nan 0.000 0.477 55 V N -2.575 117.319 119.914 -0.034 0.000 3.166 55 V HA 0.304 4.428 4.120 0.006 0.000 0.332 55 V C 0.344 176.429 176.094 -0.016 0.000 1.434 55 V CA 0.120 62.399 62.300 -0.035 0.000 1.121 55 V CB 0.477 32.265 31.823 -0.059 0.000 1.062 55 V HN 0.153 nan 8.190 nan 0.000 0.489 56 D N 1.935 122.331 120.400 -0.008 0.000 2.688 56 D HA 0.514 5.158 4.640 0.006 0.000 0.228 56 D C 1.562 177.865 176.300 0.004 0.000 1.116 56 D CA 0.740 54.742 54.000 0.004 0.000 1.023 56 D CB 0.946 41.750 40.800 0.006 0.000 1.100 56 D HN 0.443 nan 8.370 nan 0.000 0.487 57 A N 2.484 125.306 122.820 0.003 0.000 1.892 57 A HA -0.236 4.088 4.320 0.006 0.000 0.218 57 A C 1.770 179.358 177.584 0.008 0.000 1.188 57 A CA 1.892 53.931 52.037 0.003 0.000 0.631 57 A CB -0.301 18.701 19.000 0.003 0.000 0.822 57 A HN 0.559 nan 8.150 nan 0.000 0.447 58 D N -1.403 119.005 120.400 0.014 0.000 2.349 58 D HA 0.215 4.859 4.640 0.006 0.000 0.224 58 D C 1.163 177.472 176.300 0.014 0.000 1.029 58 D CA 0.767 54.777 54.000 0.016 0.000 0.879 58 D CB -1.119 39.694 40.800 0.022 0.000 0.906 58 D HN 0.794 nan 8.370 nan 0.000 0.528 59 G N 2.121 110.928 108.800 0.012 0.000 2.361 59 G HA2 -0.395 3.568 3.960 0.006 0.000 0.294 59 G HA3 -0.395 3.568 3.960 0.006 0.000 0.294 59 G C 0.697 175.604 174.900 0.013 0.000 1.004 59 G CA 0.735 45.841 45.100 0.010 0.000 0.870 59 G HN 0.615 nan 8.290 nan 0.000 0.510 60 N N -0.299 118.411 118.700 0.018 0.000 2.322 60 N HA 0.333 5.077 4.740 0.006 0.000 0.194 60 N C 1.676 177.199 175.510 0.021 0.000 1.126 60 N CA 0.675 53.737 53.050 0.020 0.000 0.845 60 N CB -0.154 38.348 38.487 0.026 0.000 0.976 60 N HN 1.461 nan 8.380 nan 0.000 0.475 61 G N -0.541 108.270 108.800 0.019 0.000 2.179 61 G HA2 -0.290 3.674 3.960 0.006 0.000 0.260 61 G HA3 -0.290 3.674 3.960 0.006 0.000 0.260 61 G C 0.128 175.041 174.900 0.022 0.000 0.977 61 G CA 0.884 45.994 45.100 0.017 0.000 0.641 61 G HN 0.901 nan 8.290 nan 0.000 0.533 62 T N -1.886 112.687 114.554 0.032 0.000 2.865 62 T HA 0.754 5.108 4.350 0.006 0.000 0.294 62 T C -0.482 174.256 174.700 0.062 0.000 1.119 62 T CA -1.071 61.054 62.100 0.042 0.000 1.007 62 T CB 2.418 71.317 68.868 0.051 0.000 1.225 62 T HN 0.386 nan 8.240 nan 0.000 0.515 63 I N 3.140 123.758 120.570 0.080 0.000 2.331 63 I HA 0.384 4.558 4.170 0.006 0.000 0.292 63 I C 0.054 176.317 176.117 0.244 0.000 0.998 63 I CA -0.627 60.753 61.300 0.133 0.000 1.267 63 I CB 0.784 38.861 38.000 0.129 0.000 1.386 63 I HN 0.883 nan 8.210 nan 0.000 0.476 64 D N 4.412 124.952 120.400 0.235 0.000 2.437 64 D HA 0.160 4.804 4.640 0.006 0.000 0.259 64 D C 1.002 177.464 176.300 0.270 0.000 1.118 64 D CA -0.595 53.566 54.000 0.268 0.000 1.017 64 D CB 0.632 41.516 40.800 0.141 0.000 1.120 64 D HN 0.305 nan 8.370 nan 0.000 0.541 65 F N 0.619 120.432 119.950 -0.228 0.000 2.027 65 F HA -0.114 4.418 4.527 0.008 0.000 0.297 65 F C -0.906 174.888 175.800 -0.009 0.000 1.129 65 F CA 1.917 59.694 58.000 -0.372 0.000 1.195 65 F CB -1.313 37.359 39.000 -0.545 0.000 0.960 65 F HN 0.300 nan 8.300 nan 0.000 0.485 66 P HA -0.222 nan 4.420 nan 0.000 0.216 66 P C 1.287 178.586 177.300 -0.001 0.000 1.157 66 P CA 2.438 65.585 63.100 0.079 0.000 0.880 66 P CB -0.210 31.541 31.700 0.085 0.000 0.791 67 E N -1.791 118.431 120.200 0.036 0.000 2.150 67 E HA -0.178 4.176 4.350 0.006 0.000 0.193 67 E C 1.900 178.489 176.600 -0.018 0.000 0.985 67 E CA 0.583 56.989 56.400 0.010 0.000 0.814 67 E CB -0.673 29.053 29.700 0.044 0.000 0.752 67 E HN 0.204 nan 8.360 nan 0.000 0.466 68 F N 1.716 121.590 119.950 -0.128 0.000 2.069 68 F HA -0.224 4.307 4.527 0.006 0.000 0.298 68 F C 1.885 177.493 175.800 -0.320 0.000 1.113 68 F CA 1.478 59.370 58.000 -0.181 0.000 1.214 68 F CB -0.192 38.779 39.000 -0.048 0.000 0.978 68 F HN -0.092 nan 8.300 nan 0.000 0.474 69 L N -0.437 120.548 121.223 -0.396 0.000 2.083 69 L HA -0.241 4.103 4.340 0.006 0.000 0.209 69 L C 2.335 178.961 176.870 -0.407 0.000 1.083 69 L CA 1.713 56.221 54.840 -0.553 0.000 0.752 69 L CB -1.325 40.490 42.059 -0.406 0.000 0.899 69 L HN 0.192 nan 8.230 nan 0.000 0.433 70 T N -0.153 114.247 114.554 -0.257 0.000 2.665 70 T HA -0.271 4.083 4.350 0.006 0.000 0.268 70 T C 1.955 176.518 174.700 -0.228 0.000 1.035 70 T CA 1.597 63.585 62.100 -0.187 0.000 1.151 70 T CB -0.212 68.587 68.868 -0.115 0.000 0.862 70 T HN 0.250 nan 8.240 nan 0.000 0.438 71 M N 0.096 119.522 119.600 -0.291 0.000 2.108 71 M HA -0.070 4.414 4.480 0.006 0.000 0.261 71 M C 2.381 178.480 176.300 -0.335 0.000 1.066 71 M CA 1.756 56.872 55.300 -0.305 0.000 1.107 71 M CB -0.457 31.909 32.600 -0.390 0.000 1.356 71 M HN 0.297 nan 8.290 nan 0.000 0.406 72 M N -0.946 118.374 119.600 -0.467 0.000 2.349 72 M HA -0.028 4.455 4.480 0.006 0.000 0.266 72 M C 2.361 178.498 176.300 -0.272 0.000 1.076 72 M CA 0.939 55.996 55.300 -0.405 0.000 1.126 72 M CB -0.388 31.862 32.600 -0.584 0.000 1.392 72 M HN 0.308 nan 8.290 nan 0.000 0.440 73 A N 1.025 123.691 122.820 -0.257 0.000 1.858 73 A HA -0.164 4.160 4.320 0.006 0.000 0.216 73 A C 2.192 179.703 177.584 -0.121 0.000 1.190 73 A CA 1.567 53.510 52.037 -0.158 0.000 0.617 73 A CB -0.597 18.323 19.000 -0.133 0.000 0.827 73 A HN 0.388 nan 8.150 nan 0.000 0.443 74 R N -0.673 119.750 120.500 -0.129 0.000 2.073 74 R HA -0.135 4.208 4.340 0.006 0.000 0.234 74 R C 2.570 178.819 176.300 -0.086 0.000 1.134 74 R CA 1.996 58.038 56.100 -0.096 0.000 0.952 74 R CB -0.396 29.846 30.300 -0.096 0.000 0.850 74 R HN 0.534 nan 8.270 nan 0.000 0.433 75 K N 0.130 120.467 120.400 -0.104 0.000 2.365 75 K HA 0.044 4.368 4.320 0.006 0.000 0.199 75 K C 1.838 178.397 176.600 -0.069 0.000 1.045 75 K CA 1.572 57.810 56.287 -0.081 0.000 0.962 75 K CB -0.928 31.519 32.500 -0.089 0.000 0.759 75 K HN 0.350 nan 8.250 nan 0.000 0.469 76 M N 0.993 120.547 119.600 -0.077 0.000 2.654 76 M HA 0.462 4.945 4.480 0.006 0.000 0.217 76 M C 1.252 177.525 176.300 -0.046 0.000 1.183 76 M CA 1.017 56.282 55.300 -0.058 0.000 0.991 76 M CB -1.818 30.750 32.600 -0.054 0.000 1.749 76 M HN 0.700 nan 8.290 nan 0.000 0.475 83 E N 0.238 120.486 120.200 0.081 0.000 2.233 83 E HA -0.247 4.107 4.350 0.006 0.000 0.210 83 E C 2.345 179.004 176.600 0.098 0.000 1.046 83 E CA 3.186 59.629 56.400 0.071 0.000 0.844 83 E CB -1.188 28.538 29.700 0.044 0.000 0.741 83 E HN 1.035 nan 8.360 nan 0.000 0.465 84 E N -0.092 120.168 120.200 0.101 0.000 2.268 84 E HA -0.047 4.307 4.350 0.006 0.000 0.195 84 E C 1.940 178.649 176.600 0.182 0.000 0.995 84 E CA 1.302 57.772 56.400 0.117 0.000 0.836 84 E CB -0.689 29.064 29.700 0.090 0.000 0.763 84 E HN 0.617 nan 8.360 nan 0.000 0.491 85 I N -0.667 120.033 120.570 0.216 0.000 2.286 85 I HA -0.093 4.081 4.170 0.006 0.000 0.245 85 I C 2.793 179.201 176.117 0.485 0.000 1.104 85 I CA 1.238 62.740 61.300 0.338 0.000 1.397 85 I CB -0.003 38.161 38.000 0.273 0.000 1.072 85 I HN 0.164 nan 8.210 nan 0.000 0.417 86 R N 1.446 122.174 120.500 0.380 0.000 2.073 86 R HA -0.187 4.157 4.340 0.006 0.000 0.234 86 R C 2.060 178.505 176.300 0.242 0.000 1.134 86 R CA 1.708 57.975 56.100 0.277 0.000 0.952 86 R CB -0.234 30.090 30.300 0.041 0.000 0.850 86 R HN 0.341 nan 8.270 nan 0.000 0.433 87 E N -0.540 119.774 120.200 0.190 0.000 2.077 87 E HA -0.179 4.174 4.350 0.006 0.000 0.193 87 E C 1.945 178.659 176.600 0.190 0.000 0.989 87 E CA 1.283 57.774 56.400 0.152 0.000 0.800 87 E CB -0.210 29.560 29.700 0.117 0.000 0.746 87 E HN 0.479 nan 8.360 nan 0.000 0.452 88 A N 0.986 123.973 122.820 0.280 0.000 1.883 88 A HA -0.218 4.105 4.320 0.006 0.000 0.217 88 A C 2.027 179.776 177.584 0.277 0.000 1.186 88 A CA 1.354 53.623 52.037 0.387 0.000 0.624 88 A CB -0.822 18.528 19.000 0.584 0.000 0.822 88 A HN 0.369 nan 8.150 nan 0.000 0.444 89 F N 0.651 120.480 119.950 -0.202 0.000 2.102 89 F HA -0.158 4.371 4.527 0.003 0.000 0.298 89 F C 2.335 178.015 175.800 -0.200 0.000 1.105 89 F CA 1.878 59.404 58.000 -0.790 0.000 1.239 89 F CB -0.174 38.479 39.000 -0.578 0.000 0.991 89 F HN 0.098 nan 8.300 nan 0.000 0.474 90 R N -0.224 120.310 120.500 0.056 0.000 2.293 90 R HA -0.083 4.261 4.340 0.006 0.000 0.219 90 R C 1.987 178.251 176.300 -0.061 0.000 1.091 90 R CA 1.015 57.109 56.100 -0.010 0.000 1.004 90 R CB -0.476 29.862 30.300 0.063 0.000 0.865 90 R HN 0.285 nan 8.270 nan 0.000 0.469 91 V N -0.097 119.803 119.914 -0.022 0.000 2.719 91 V HA -0.149 3.975 4.120 0.006 0.000 0.252 91 V C 1.436 177.367 176.094 -0.272 0.000 1.065 91 V CA 1.571 63.800 62.300 -0.118 0.000 1.086 91 V CB -0.298 31.451 31.823 -0.123 0.000 0.700 91 V HN 0.187 nan 8.190 nan 0.000 0.467 92 F N -0.534 119.266 119.950 -0.250 0.000 2.374 92 F HA 0.166 4.696 4.527 0.004 0.000 0.291 92 F C 1.352 176.976 175.800 -0.293 0.000 1.084 92 F CA 0.496 58.351 58.000 -0.242 0.000 1.413 92 F CB 0.112 38.938 39.000 -0.291 0.000 1.099 92 F HN 0.074 nan 8.300 nan 0.000 0.534 93 D N 1.285 121.506 120.400 -0.298 0.000 2.608 93 D HA 0.139 4.783 4.640 0.006 0.000 0.224 93 D C 1.464 177.689 176.300 -0.125 0.000 1.123 93 D CA 0.262 54.077 54.000 -0.309 0.000 1.030 93 D CB 0.259 40.692 40.800 -0.612 0.000 1.093 93 D HN 0.216 nan 8.370 nan 0.000 0.497 94 K N 1.686 122.045 120.400 -0.068 0.000 2.211 94 K HA -0.167 4.157 4.320 0.006 0.000 0.204 94 K C 1.191 177.773 176.600 -0.030 0.000 1.047 94 K CA 1.838 58.100 56.287 -0.042 0.000 0.935 94 K CB -0.545 31.940 32.500 -0.025 0.000 0.728 94 K HN 0.570 nan 8.250 nan 0.000 0.452 95 D N -3.034 117.355 120.400 -0.018 0.000 2.369 95 D HA 0.204 4.847 4.640 0.006 0.000 0.211 95 D C 1.095 177.404 176.300 0.016 0.000 1.077 95 D CA 0.541 54.539 54.000 -0.003 0.000 0.842 95 D CB -0.216 40.587 40.800 0.005 0.000 0.947 95 D HN 0.564 nan 8.370 nan 0.000 0.509 96 G N 2.237 111.045 108.800 0.014 0.000 2.166 96 G HA2 -0.417 3.546 3.960 0.006 0.000 0.260 96 G HA3 -0.417 3.546 3.960 0.006 0.000 0.260 96 G C 0.922 175.871 174.900 0.081 0.000 0.986 96 G CA 0.638 45.763 45.100 0.042 0.000 0.683 96 G HN 0.573 nan 8.290 nan 0.000 0.527 97 N N 0.599 119.361 118.700 0.103 0.000 2.571 97 N HA 0.253 4.996 4.740 0.006 0.000 0.189 97 N C 1.700 177.350 175.510 0.233 0.000 1.154 97 N CA 1.300 54.446 53.050 0.159 0.000 0.907 97 N CB -0.492 38.095 38.487 0.167 0.000 0.977 97 N HN 1.705 nan 8.380 nan 0.000 0.449 98 G N -1.337 107.583 108.800 0.200 0.000 2.157 98 G HA2 -0.248 3.716 3.960 0.006 0.000 0.239 98 G HA3 -0.248 3.716 3.960 0.006 0.000 0.239 98 G C -0.665 174.223 174.900 -0.020 0.000 0.982 98 G CA 0.252 45.434 45.100 0.137 0.000 0.650 98 G HN 0.439 nan 8.290 nan 0.000 0.527 99 Y N -0.516 119.935 120.300 0.252 0.000 2.421 99 Y HA 0.635 5.189 4.550 0.008 0.000 0.339 99 Y C 0.500 176.453 175.900 0.088 0.000 0.996 99 Y CA -1.124 57.097 58.100 0.202 0.000 1.046 99 Y CB 1.488 40.021 38.460 0.122 0.000 1.226 99 Y HN 0.092 nan 8.280 nan 0.000 0.445 100 I N 3.744 124.416 120.570 0.171 0.000 2.312 100 I HA 0.228 4.401 4.170 0.006 0.000 0.291 100 I C 0.402 176.594 176.117 0.125 0.000 1.031 100 I CA -0.206 61.131 61.300 0.061 0.000 1.293 100 I CB 0.712 38.710 38.000 -0.002 0.000 1.403 100 I HN 0.676 nan 8.210 nan 0.000 0.484 101 S N 5.077 120.839 115.700 0.104 0.000 2.671 101 S HA 0.495 4.969 4.470 0.006 0.000 0.272 101 S C 1.230 175.883 174.600 0.087 0.000 1.174 101 S CA -0.142 58.112 58.200 0.091 0.000 1.004 101 S CB 1.479 64.718 63.200 0.066 0.000 1.077 101 S HN 0.649 nan 8.310 nan 0.000 0.553 102 A N 0.556 123.419 122.820 0.072 0.000 1.898 102 A HA 0.248 4.572 4.320 0.006 0.000 0.216 102 A C 2.381 180.010 177.584 0.076 0.000 1.181 102 A CA 1.592 53.672 52.037 0.072 0.000 0.620 102 A CB -1.747 17.286 19.000 0.055 0.000 0.819 102 A HN 1.264 nan 8.150 nan 0.000 0.442 103 A N 0.087 122.945 122.820 0.063 0.000 1.883 103 A HA -0.223 4.101 4.320 0.006 0.000 0.217 103 A C 1.900 179.538 177.584 0.090 0.000 1.186 103 A CA 1.837 53.910 52.037 0.061 0.000 0.624 103 A CB -0.655 18.367 19.000 0.036 0.000 0.822 103 A HN 0.619 nan 8.150 nan 0.000 0.444 104 E N -0.851 119.401 120.200 0.087 0.000 2.110 104 E HA -0.189 4.165 4.350 0.006 0.000 0.193 104 E C 1.924 178.614 176.600 0.152 0.000 0.988 104 E CA 1.202 57.669 56.400 0.112 0.000 0.804 104 E CB -0.246 29.502 29.700 0.079 0.000 0.745 104 E HN 0.538 nan 8.360 nan 0.000 0.458 105 L N 1.185 122.506 121.223 0.164 0.000 2.027 105 L HA -0.146 4.198 4.340 0.006 0.000 0.206 105 L C 2.335 179.286 176.870 0.135 0.000 1.074 105 L CA 1.770 56.736 54.840 0.211 0.000 0.745 105 L CB -0.322 41.845 42.059 0.181 0.000 0.898 105 L HN -0.098 nan 8.230 nan 0.000 0.433 106 R N -1.608 118.955 120.500 0.106 0.000 2.091 106 R HA -0.282 4.061 4.340 0.006 0.000 0.238 106 R C 2.508 178.847 176.300 0.066 0.000 1.136 106 R CA 1.881 58.027 56.100 0.077 0.000 0.959 106 R CB -0.506 29.837 30.300 0.073 0.000 0.856 106 R HN 0.668 nan 8.270 nan 0.000 0.437 107 H N -0.340 118.730 119.070 0.000 0.000 2.353 107 H HA -0.040 4.519 4.556 0.005 0.000 0.300 107 H C 1.758 177.051 175.328 -0.057 0.000 1.090 107 H CA 1.918 57.950 56.048 -0.028 0.000 1.327 107 H CB -0.130 29.611 29.762 -0.035 0.000 1.383 107 H HN 0.057 nan 8.280 nan 0.000 0.508 108 V N 0.370 120.143 119.914 -0.234 0.000 2.427 108 V HA -0.221 3.903 4.120 0.006 0.000 0.248 108 V C 2.383 178.335 176.094 -0.236 0.000 1.051 108 V CA 1.609 63.698 62.300 -0.352 0.000 1.048 108 V CB -0.431 31.142 31.823 -0.417 0.000 0.666 108 V HN 0.469 nan 8.190 nan 0.000 0.456 109 M N -0.443 119.097 119.600 -0.100 0.000 2.175 109 M HA -0.121 4.363 4.480 0.006 0.000 0.264 109 M C 2.214 178.457 176.300 -0.096 0.000 1.063 109 M CA 1.785 57.051 55.300 -0.057 0.000 1.119 109 M CB -1.534 31.071 32.600 0.009 0.000 1.377 109 M HN 0.359 nan 8.290 nan 0.000 0.415 110 T N 0.184 114.671 114.554 -0.111 0.000 2.904 110 T HA -0.081 4.273 4.350 0.006 0.000 0.267 110 T C 1.631 176.247 174.700 -0.139 0.000 1.059 110 T CA 1.212 63.256 62.100 -0.092 0.000 1.137 110 T CB -0.301 68.533 68.868 -0.056 0.000 0.879 110 T HN 0.288 nan 8.240 nan 0.000 0.467 111 N N 0.897 119.451 118.700 -0.242 0.000 2.459 111 N HA 0.059 4.803 4.740 0.006 0.000 0.181 111 N C 1.040 176.439 175.510 -0.185 0.000 1.046 111 N CA 0.484 53.380 53.050 -0.257 0.000 0.904 111 N CB -0.321 37.909 38.487 -0.428 0.000 0.964 111 N HN 0.352 nan 8.380 nan 0.000 0.444 112 L N -1.052 120.068 121.223 -0.172 0.000 2.685 112 L HA 0.334 4.678 4.340 0.006 0.000 0.233 112 L C 1.057 177.847 176.870 -0.133 0.000 1.173 112 L CA 0.132 54.874 54.840 -0.163 0.000 0.961 112 L CB -0.243 41.709 42.059 -0.179 0.000 1.217 112 L HN 0.185 nan 8.230 nan 0.000 0.478 113 G N -0.287 108.450 108.800 -0.105 0.000 2.160 113 G HA2 -0.225 3.738 3.960 0.006 0.000 0.251 113 G HA3 -0.225 3.738 3.960 0.006 0.000 0.251 113 G C 0.109 174.973 174.900 -0.059 0.000 1.008 113 G CA -0.174 44.881 45.100 -0.075 0.000 0.724 113 G HN 0.324 nan 8.290 nan 0.000 0.514 114 E N 0.447 120.612 120.200 -0.059 0.000 2.313 114 E HA 0.568 4.922 4.350 0.006 0.000 0.276 114 E C 0.575 177.163 176.600 -0.021 0.000 1.031 114 E CA 0.498 56.877 56.400 -0.034 0.000 0.857 114 E CB 1.080 30.764 29.700 -0.026 0.000 1.040 114 E HN 0.718 nan 8.360 nan 0.000 0.408 115 K N 3.475 123.869 120.400 -0.010 0.000 2.293 115 K HA 0.549 4.873 4.320 0.006 0.000 0.267 115 K C -0.443 176.160 176.600 0.005 0.000 1.010 115 K CA -0.464 55.822 56.287 -0.002 0.000 0.875 115 K CB 0.373 32.872 32.500 -0.002 0.000 1.106 115 K HN 0.427 nan 8.250 nan 0.000 0.450 116 L N 2.162 123.391 121.223 0.010 0.000 2.386 116 L HA 0.539 4.883 4.340 0.006 0.000 0.271 116 L C 0.862 177.743 176.870 0.018 0.000 0.993 116 L CA -1.186 53.664 54.840 0.016 0.000 0.819 116 L CB 2.659 44.731 42.059 0.022 0.000 1.294 116 L HN 0.888 nan 8.230 nan 0.000 0.414 117 T N -3.095 111.469 114.554 0.017 0.000 2.918 117 T HA 0.078 4.432 4.350 0.006 0.000 0.302 117 T C 0.720 175.432 174.700 0.019 0.000 1.045 117 T CA -0.714 61.396 62.100 0.016 0.000 1.114 117 T CB 1.101 69.977 68.868 0.014 0.000 0.965 117 T HN 0.495 nan 8.240 nan 0.000 0.540 118 D N 0.863 121.274 120.400 0.018 0.000 2.149 118 D HA -0.161 4.483 4.640 0.006 0.000 0.194 118 D C 1.835 178.148 176.300 0.022 0.000 1.001 118 D CA 1.755 55.767 54.000 0.020 0.000 0.849 118 D CB -0.197 40.613 40.800 0.017 0.000 0.939 118 D HN 0.890 nan 8.370 nan 0.000 0.449 119 E N 1.113 121.324 120.200 0.019 0.000 2.153 119 E HA -0.164 4.189 4.350 0.006 0.000 0.194 119 E C 1.734 178.347 176.600 0.021 0.000 0.988 119 E CA 1.154 57.565 56.400 0.018 0.000 0.811 119 E CB -0.061 29.648 29.700 0.015 0.000 0.746 119 E HN 0.336 nan 8.360 nan 0.000 0.466 120 E N -0.513 119.701 120.200 0.022 0.000 2.106 120 E HA -0.121 4.233 4.350 0.006 0.000 0.192 120 E C 2.107 178.726 176.600 0.032 0.000 0.984 120 E CA 1.123 57.538 56.400 0.025 0.000 0.806 120 E CB 0.077 29.791 29.700 0.024 0.000 0.750 120 E HN 0.142 nan 8.360 nan 0.000 0.458 121 V N 2.050 121.985 119.914 0.035 0.000 2.261 121 V HA -0.265 3.859 4.120 0.006 0.000 0.246 121 V C 1.695 177.814 176.094 0.043 0.000 1.047 121 V CA 2.056 64.383 62.300 0.045 0.000 1.015 121 V CB -0.431 31.420 31.823 0.046 0.000 0.642 121 V HN 0.204 nan 8.190 nan 0.000 0.446 122 D N 0.243 120.664 120.400 0.035 0.000 2.123 122 D HA -0.142 4.502 4.640 0.006 0.000 0.196 122 D C 2.378 178.696 176.300 0.030 0.000 0.992 122 D CA 1.664 55.684 54.000 0.033 0.000 0.833 122 D CB -0.302 40.514 40.800 0.026 0.000 0.954 122 D HN 0.635 nan 8.370 nan 0.000 0.455 123 E N 0.874 121.090 120.200 0.027 0.000 2.085 123 E HA -0.180 4.174 4.350 0.006 0.000 0.194 123 E C 2.058 178.673 176.600 0.026 0.000 0.994 123 E CA 1.374 57.788 56.400 0.023 0.000 0.801 123 E CB -0.740 28.971 29.700 0.019 0.000 0.743 123 E HN 0.300 nan 8.360 nan 0.000 0.453 124 M N -0.312 119.308 119.600 0.033 0.000 2.059 124 M HA -0.076 4.408 4.480 0.006 0.000 0.259 124 M C 2.468 178.790 176.300 0.037 0.000 1.072 124 M CA 1.514 56.836 55.300 0.036 0.000 1.117 124 M CB -0.414 32.216 32.600 0.050 0.000 1.320 124 M HN 0.261 nan 8.290 nan 0.000 0.408 125 I N 0.211 120.809 120.570 0.047 0.000 2.181 125 I HA -0.350 3.824 4.170 0.006 0.000 0.247 125 I C 2.427 178.569 176.117 0.042 0.000 1.081 125 I CA 1.835 63.166 61.300 0.051 0.000 1.340 125 I CB -1.299 36.734 38.000 0.056 0.000 1.036 125 I HN 0.393 nan 8.210 nan 0.000 0.417 126 R N 0.441 120.960 120.500 0.033 0.000 2.148 126 R HA -0.135 4.209 4.340 0.006 0.000 0.227 126 R C 1.947 178.259 176.300 0.019 0.000 1.103 126 R CA 1.102 57.218 56.100 0.026 0.000 0.983 126 R CB 0.069 30.382 30.300 0.021 0.000 0.874 126 R HN 0.453 nan 8.270 nan 0.000 0.451 127 E N -1.297 118.912 120.200 0.015 0.000 2.447 127 E HA 0.017 4.370 4.350 0.006 0.000 0.195 127 E C 1.240 177.840 176.600 -0.000 0.000 1.028 127 E CA 0.449 56.852 56.400 0.005 0.000 0.876 127 E CB 0.612 30.312 29.700 0.000 0.000 0.885 127 E HN 0.356 nan 8.360 nan 0.000 0.500 128 A N 1.097 123.922 122.820 0.008 0.000 1.997 128 A HA -0.032 4.292 4.320 0.006 0.000 0.212 128 A C 0.948 178.545 177.584 0.021 0.000 1.178 128 A CA 0.002 52.041 52.037 0.003 0.000 0.698 128 A CB 0.183 19.191 19.000 0.013 0.000 0.842 128 A HN 0.049 nan 8.150 nan 0.000 0.458 129 D N 0.236 120.658 120.400 0.036 0.000 2.382 129 D HA 0.224 4.868 4.640 0.006 0.000 0.259 129 D C 0.870 177.190 176.300 0.034 0.000 1.224 129 D CA 0.184 54.214 54.000 0.049 0.000 0.894 129 D CB 0.268 41.099 40.800 0.053 0.000 1.127 129 D HN 0.342 nan 8.370 nan 0.000 0.487 130 I N 2.227 122.818 120.570 0.035 0.000 2.556 130 I HA -0.077 4.097 4.170 0.006 0.000 0.251 130 I C 1.542 177.677 176.117 0.029 0.000 1.105 130 I CA 0.362 61.675 61.300 0.023 0.000 1.436 130 I CB -0.056 37.952 38.000 0.013 0.000 1.139 130 I HN 0.400 nan 8.210 nan 0.000 0.438 131 D N 0.660 121.086 120.400 0.043 0.000 2.347 131 D HA 0.029 4.673 4.640 0.006 0.000 0.213 131 D C 1.544 177.868 176.300 0.040 0.000 0.985 131 D CA 0.890 54.916 54.000 0.043 0.000 0.879 131 D CB -0.068 40.766 40.800 0.057 0.000 0.919 131 D HN 0.370 nan 8.370 nan 0.000 0.526 132 G N 1.318 110.144 108.800 0.043 0.000 2.132 132 G HA2 -0.282 3.682 3.960 0.006 0.000 0.234 132 G HA3 -0.282 3.682 3.960 0.006 0.000 0.234 132 G C 0.563 175.483 174.900 0.034 0.000 0.989 132 G CA 0.411 45.532 45.100 0.034 0.000 0.676 132 G HN 0.534 nan 8.290 nan 0.000 0.522 133 D N 0.226 120.654 120.400 0.046 0.000 2.349 133 D HA 0.321 4.964 4.640 0.006 0.000 0.224 133 D C 1.815 178.132 176.300 0.029 0.000 1.029 133 D CA 0.670 54.689 54.000 0.031 0.000 0.879 133 D CB -0.682 40.138 40.800 0.035 0.000 0.906 133 D HN 1.620 nan 8.370 nan 0.000 0.528 134 G N -0.169 108.657 108.800 0.045 0.000 2.148 134 G HA2 -0.281 3.683 3.960 0.006 0.000 0.254 134 G HA3 -0.281 3.683 3.960 0.006 0.000 0.254 134 G C 0.003 174.941 174.900 0.064 0.000 0.981 134 G CA 0.372 45.498 45.100 0.044 0.000 0.670 134 G HN 0.526 nan 8.290 nan 0.000 0.528 135 Q N -1.309 118.552 119.800 0.101 0.000 2.484 135 Q HA 0.663 5.006 4.340 0.006 0.000 0.285 135 Q C -0.771 175.349 176.000 0.200 0.000 1.097 135 Q CA -1.071 54.826 55.803 0.157 0.000 0.802 135 Q CB 2.884 31.743 28.738 0.202 0.000 1.444 135 Q HN 0.179 nan 8.270 nan 0.000 0.429 136 V N 2.765 122.806 119.914 0.212 0.000 2.350 136 V HA 0.211 4.335 4.120 0.006 0.000 0.276 136 V C -0.202 176.066 176.094 0.290 0.000 1.028 136 V CA -0.708 61.722 62.300 0.216 0.000 0.860 136 V CB 0.644 32.580 31.823 0.189 0.000 0.990 136 V HN 0.757 nan 8.190 nan 0.000 0.453 137 N N 3.481 122.310 118.700 0.215 0.000 2.448 137 N HA 0.152 4.895 4.740 0.006 0.000 0.274 137 N C 0.850 176.408 175.510 0.080 0.000 1.239 137 N CA -0.670 52.422 53.050 0.069 0.000 0.982 137 N CB 0.440 38.855 38.487 -0.119 0.000 1.199 137 N HN 0.453 nan 8.380 nan 0.000 0.576 138 Y N 0.031 120.073 120.300 -0.430 0.000 2.081 138 Y HA -0.215 4.338 4.550 0.005 0.000 0.280 138 Y C 1.600 177.365 175.900 -0.225 0.000 1.163 138 Y CA 2.240 59.861 58.100 -0.797 0.000 1.135 138 Y CB -0.311 37.598 38.460 -0.918 0.000 0.970 138 Y HN 0.706 nan 8.280 nan 0.000 0.498 139 E N 0.193 120.265 120.200 -0.214 0.000 2.153 139 E HA -0.179 4.175 4.350 0.006 0.000 0.194 139 E C 2.051 178.549 176.600 -0.170 0.000 0.988 139 E CA 1.724 57.993 56.400 -0.218 0.000 0.811 139 E CB -0.189 29.472 29.700 -0.065 0.000 0.746 139 E HN 0.644 nan 8.360 nan 0.000 0.466 140 E N -0.412 119.746 120.200 -0.069 0.000 2.107 140 E HA -0.114 4.240 4.350 0.006 0.000 0.191 140 E C 1.666 178.256 176.600 -0.017 0.000 0.982 140 E CA 0.453 56.840 56.400 -0.022 0.000 0.809 140 E CB -0.151 29.576 29.700 0.046 0.000 0.756 140 E HN 0.219 nan 8.360 nan 0.000 0.459 141 F N 1.348 121.224 119.950 -0.124 0.000 2.126 141 F HA -0.251 4.278 4.527 0.004 0.000 0.299 141 F C 2.047 177.718 175.800 -0.214 0.000 1.096 141 F CA 1.090 59.026 58.000 -0.107 0.000 1.255 141 F CB -0.218 38.849 39.000 0.111 0.000 0.997 141 F HN -0.202 nan 8.300 nan 0.000 0.479 142 V N 0.775 120.497 119.914 -0.319 0.000 2.282 142 V HA -0.362 3.762 4.120 0.006 0.000 0.249 142 V C 2.483 178.406 176.094 -0.284 0.000 1.057 142 V CA 2.250 64.326 62.300 -0.374 0.000 1.032 142 V CB -0.845 30.712 31.823 -0.443 0.000 0.645 142 V HN 0.408 nan 8.190 nan 0.000 0.447 143 Q N -0.953 118.718 119.800 -0.216 0.000 2.124 143 Q HA -0.210 4.134 4.340 0.006 0.000 0.202 143 Q C 2.168 178.062 176.000 -0.176 0.000 0.977 143 Q CA 1.904 57.614 55.803 -0.157 0.000 0.850 143 Q CB -0.430 28.243 28.738 -0.109 0.000 0.901 143 Q HN 0.667 nan 8.270 nan 0.000 0.429 144 M N -0.480 118.980 119.600 -0.235 0.000 2.296 144 M HA -0.054 4.430 4.480 0.006 0.000 0.265 144 M C 1.152 177.271 176.300 -0.302 0.000 1.064 144 M CA 0.958 56.108 55.300 -0.250 0.000 1.109 144 M CB 0.234 32.661 32.600 -0.288 0.000 1.396 144 M HN 0.057 nan 8.290 nan 0.000 0.430 145 M N -0.756 118.601 119.600 -0.404 0.000 2.563 145 M HA 0.065 4.549 4.480 0.006 0.000 0.231 145 M C 0.971 177.159 176.300 -0.186 0.000 1.136 145 M CA 0.727 55.827 55.300 -0.334 0.000 1.026 145 M CB -0.721 31.626 32.600 -0.423 0.000 1.597 145 M HN 0.140 nan 8.290 nan 0.000 0.495 146 T N -0.318 114.141 114.554 -0.159 0.000 2.971 146 T HA 0.463 4.817 4.350 0.006 0.000 0.252 146 T C 0.738 175.393 174.700 -0.075 0.000 1.022 146 T CA 0.625 62.664 62.100 -0.102 0.000 0.980 146 T CB 0.461 69.272 68.868 -0.095 0.000 1.044 146 T HN 0.493 nan 8.240 nan 0.000 0.501 147 A N 0.000 122.771 122.820 -0.081 0.000 2.254 147 A HA 0.000 4.324 4.320 0.006 0.000 0.244 147 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 147 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486