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 3ljd_1_A DATA FIRST_RESID 3 DATA SEQUENCE MHVKERYKNF LNQHVGPDMS VQRcNSEIGP NNRKITLSGT DNGcKPVNTF DATA SEQUENCE ILANKRLIKT VcGRAGSPQG NMVRSNQPFP VVKcVLNNGE RHPYcEYRGT DATA SEQUENCE RSTRYIVLKc EEGWPVHYHE DEVNVG 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.166 176.300 -0.223 0.000 1.140 3 M CA 0.000 55.239 55.300 -0.101 0.000 0.988 3 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 4 H N 3.134 122.205 119.070 0.002 0.000 2.697 4 H HA 0.367 4.924 4.556 0.000 0.000 0.270 4 H C 0.788 176.107 175.328 -0.015 0.000 1.188 4 H CA -0.309 55.732 56.048 -0.012 0.000 1.322 4 H CB 1.195 30.952 29.762 -0.008 0.000 1.405 4 H HN 0.426 nan 8.280 nan 0.000 0.502 5 V N 1.972 121.901 119.914 0.026 0.000 2.343 5 V HA -0.245 3.875 4.120 0.000 0.000 0.247 5 V C 1.901 177.960 176.094 -0.058 0.000 1.051 5 V CA 1.548 63.845 62.300 -0.005 0.000 1.036 5 V CB -0.141 31.655 31.823 -0.046 0.000 0.654 5 V HN 0.535 nan 8.190 nan 0.000 0.451 6 K N 0.161 120.481 120.400 -0.134 0.000 2.155 6 K HA -0.067 4.253 4.320 0.000 0.000 0.203 6 K C 2.028 178.629 176.600 0.000 0.000 1.052 6 K CA 1.010 57.186 56.287 -0.185 0.000 0.948 6 K CB -0.393 31.963 32.500 -0.239 0.000 0.728 6 K HN 0.594 nan 8.250 nan 0.000 0.448 7 E N 0.166 120.388 120.200 0.036 0.000 2.072 7 E HA -0.102 4.248 4.350 0.000 0.000 0.191 7 E C 2.091 178.736 176.600 0.075 0.000 0.985 7 E CA 0.819 57.239 56.400 0.034 0.000 0.801 7 E CB -0.037 29.664 29.700 0.003 0.000 0.750 7 E HN 0.203 nan 8.360 nan 0.000 0.452 8 R N -0.060 120.511 120.500 0.117 0.000 2.092 8 R HA -0.146 4.195 4.340 0.000 0.000 0.231 8 R C 2.348 178.787 176.300 0.232 0.000 1.119 8 R CA 1.198 57.395 56.100 0.161 0.000 0.970 8 R CB -0.390 30.008 30.300 0.162 0.000 0.864 8 R HN 0.249 nan 8.270 nan 0.000 0.440 9 Y N 2.169 122.518 120.300 0.082 0.000 2.181 9 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 9 Y C 1.832 177.849 175.900 0.196 0.000 1.146 9 Y CA 1.489 59.676 58.100 0.145 0.000 1.164 9 Y CB -0.066 38.416 38.460 0.037 0.000 0.982 9 Y HN -0.151 nan 8.280 nan 0.000 0.515 10 K N -0.224 120.154 120.400 -0.036 0.000 2.097 10 K HA -0.205 4.116 4.320 0.000 0.000 0.206 10 K C 1.999 178.556 176.600 -0.073 0.000 1.049 10 K CA 1.447 57.654 56.287 -0.133 0.000 0.933 10 K CB -0.306 32.169 32.500 -0.043 0.000 0.717 10 K HN 0.282 nan 8.250 nan 0.000 0.442 11 N N 0.640 119.349 118.700 0.014 0.000 2.188 11 N HA -0.172 4.568 4.740 0.000 0.000 0.184 11 N C 1.505 177.038 175.510 0.038 0.000 1.018 11 N CA 0.944 54.005 53.050 0.019 0.000 0.858 11 N CB -0.155 38.368 38.487 0.061 0.000 0.989 11 N HN 0.124 nan 8.380 nan 0.000 0.426 12 F N 0.769 120.711 119.950 -0.014 0.000 2.171 12 F HA -0.002 4.525 4.527 0.000 0.000 0.300 12 F C 1.738 177.514 175.800 -0.040 0.000 1.090 12 F CA 1.044 59.082 58.000 0.063 0.000 1.293 12 F CB -0.126 38.961 39.000 0.145 0.000 1.013 12 F HN 0.046 nan 8.300 nan 0.000 0.486 13 L N 0.132 121.294 121.223 -0.101 0.000 2.046 13 L HA -0.242 4.098 4.340 0.000 0.000 0.208 13 L C 2.248 179.005 176.870 -0.190 0.000 1.077 13 L CA 1.810 56.543 54.840 -0.179 0.000 0.747 13 L CB -0.968 40.964 42.059 -0.212 0.000 0.896 13 L HN 0.227 nan 8.230 nan 0.000 0.432 14 N N -0.160 118.442 118.700 -0.164 0.000 2.120 14 N HA -0.204 4.536 4.740 0.000 0.000 0.188 14 N C 1.900 177.281 175.510 -0.216 0.000 1.024 14 N CA 1.372 54.338 53.050 -0.140 0.000 0.852 14 N CB 0.092 38.512 38.487 -0.111 0.000 1.003 14 N HN 0.312 nan 8.380 nan 0.000 0.424 15 Q N -1.914 117.646 119.800 -0.400 0.000 2.269 15 Q HA 0.017 4.357 4.340 0.000 0.000 0.201 15 Q C 0.603 175.905 176.000 -1.163 0.000 0.946 15 Q CA 0.776 56.128 55.803 -0.752 0.000 0.877 15 Q CB 0.354 28.497 28.738 -0.993 0.000 0.963 15 Q HN 0.590 nan 8.270 nan 0.000 0.472 16 H N -1.495 117.197 119.070 -0.630 0.000 3.233 16 H HA 0.273 4.829 4.556 0.000 0.000 0.263 16 H C -0.591 174.463 175.328 -0.455 0.000 1.168 16 H CA 0.085 55.674 56.048 -0.765 0.000 1.159 16 H CB 1.225 30.305 29.762 -1.135 0.000 1.593 16 H HN -0.116 nan 8.280 nan 0.000 0.580 17 V N 1.135 120.951 119.914 -0.163 0.000 2.350 17 V HA 0.607 4.727 4.120 0.000 0.000 0.285 17 V C 0.397 176.533 176.094 0.071 0.000 1.014 17 V CA -0.612 61.679 62.300 -0.015 0.000 0.831 17 V CB 1.567 33.388 31.823 -0.003 0.000 1.000 17 V HN 0.435 nan 8.190 nan 0.000 0.433 18 G N 5.841 114.701 108.800 0.099 0.000 3.598 18 G HA2 0.444 4.404 3.960 0.000 0.000 0.320 18 G HA3 0.444 4.404 3.960 0.000 0.000 0.320 18 G C -2.161 172.742 174.900 0.005 0.000 1.560 18 G CA -0.987 44.119 45.100 0.011 0.000 0.904 18 G HN 0.564 nan 8.290 nan 0.000 0.489 19 P HA -0.076 nan 4.420 nan 0.000 0.219 19 P C 0.640 177.940 177.300 -0.000 0.000 1.146 19 P CA 1.180 64.296 63.100 0.028 0.000 0.808 19 P CB 0.572 32.293 31.700 0.035 0.000 0.779 20 D N -2.332 118.047 120.400 -0.036 0.000 2.593 20 D HA 0.102 4.742 4.640 0.000 0.000 0.241 20 D C 0.236 176.485 176.300 -0.084 0.000 1.257 20 D CA -0.192 53.780 54.000 -0.047 0.000 0.828 20 D CB -0.356 40.418 40.800 -0.043 0.000 1.049 20 D HN -0.206 nan 8.370 nan 0.000 0.490 21 M N 0.743 120.276 119.600 -0.110 0.000 2.198 21 M HA 0.252 4.732 4.480 0.000 0.000 0.315 21 M C 0.421 176.653 176.300 -0.113 0.000 1.134 21 M CA 0.116 55.307 55.300 -0.180 0.000 1.171 21 M CB 1.107 33.533 32.600 -0.289 0.000 1.413 21 M HN 0.244 nan 8.290 nan 0.000 0.467 22 S N -0.164 115.458 115.700 -0.129 0.000 2.596 22 S HA 0.466 4.936 4.470 0.000 0.000 0.270 22 S C 0.583 175.145 174.600 -0.064 0.000 1.155 22 S CA -0.428 57.730 58.200 -0.071 0.000 0.827 22 S CB 0.946 64.113 63.200 -0.056 0.000 1.130 22 S HN 0.576 nan 8.310 nan 0.000 0.467 23 V N -0.382 119.518 119.914 -0.024 0.000 2.469 23 V HA -0.213 3.907 4.120 0.000 0.000 0.251 23 V C 2.456 178.544 176.094 -0.009 0.000 1.064 23 V CA 2.024 64.321 62.300 -0.004 0.000 1.066 23 V CB -1.709 30.123 31.823 0.015 0.000 0.667 23 V HN 1.004 nan 8.190 nan 0.000 0.461 24 Q N 0.864 120.653 119.800 -0.019 0.000 2.364 24 Q HA -0.120 4.220 4.340 0.000 0.000 0.207 24 Q C 2.017 177.999 176.000 -0.029 0.000 0.970 24 Q CA 1.376 57.171 55.803 -0.013 0.000 0.888 24 Q CB -0.354 28.375 28.738 -0.015 0.000 0.951 24 Q HN 0.641 nan 8.270 nan 0.000 0.469 25 R N -0.461 119.997 120.500 -0.069 0.000 2.334 25 R HA 0.190 4.531 4.340 0.000 0.000 0.216 25 R C 1.847 178.063 176.300 -0.139 0.000 0.905 25 R CA 0.031 56.064 56.100 -0.112 0.000 1.064 25 R CB 0.030 30.228 30.300 -0.170 0.000 1.046 25 R HN 0.272 nan 8.270 nan 0.000 0.508 26 c N 1.256 119.806 118.600 -0.083 0.000 2.393 26 c HA -0.133 4.437 4.570 0.000 0.000 0.276 26 c C 2.200 176.267 174.090 -0.039 0.000 1.215 26 c CA 1.033 57.322 56.329 -0.067 0.000 1.743 26 c CB -0.666 41.853 42.510 0.015 0.000 2.044 26 c HN 0.551 nan 8.230 nan 0.000 0.464 27 N N 1.055 119.789 118.700 0.056 0.000 2.106 27 N HA -0.094 4.646 4.740 0.000 0.000 0.188 27 N C 2.019 177.568 175.510 0.064 0.000 1.029 27 N CA 1.892 55.021 53.050 0.131 0.000 0.848 27 N CB -0.751 37.825 38.487 0.148 0.000 1.007 27 N HN 0.695 nan 8.380 nan 0.000 0.423 28 S N 0.416 116.122 115.700 0.010 0.000 2.383 28 S HA -0.107 4.364 4.470 0.000 0.000 0.227 28 S C 1.902 176.473 174.600 -0.048 0.000 1.026 28 S CA 1.125 59.316 58.200 -0.014 0.000 0.981 28 S CB -0.234 62.946 63.200 -0.034 0.000 0.818 28 S HN 0.379 nan 8.310 nan 0.000 0.472 29 E N 0.900 121.036 120.200 -0.107 0.000 2.107 29 E HA 0.053 4.403 4.350 0.000 0.000 0.191 29 E C 1.846 178.418 176.600 -0.047 0.000 0.982 29 E CA 1.000 57.308 56.400 -0.154 0.000 0.809 29 E CB -0.214 29.244 29.700 -0.404 0.000 0.756 29 E HN 0.670 nan 8.360 nan 0.000 0.459 30 I N 0.694 121.266 120.570 0.004 0.000 2.617 30 I HA 0.004 4.174 4.170 0.000 0.000 0.256 30 I C 1.512 177.704 176.117 0.125 0.000 1.167 30 I CA 0.270 61.609 61.300 0.065 0.000 1.469 30 I CB -0.199 37.766 38.000 -0.057 0.000 1.098 30 I HN 0.076 nan 8.210 nan 0.000 0.436 31 G N 1.278 110.143 108.800 0.108 0.000 2.653 31 G HA2 0.085 4.045 3.960 0.000 0.000 0.265 31 G HA3 0.085 4.045 3.960 0.000 0.000 0.265 31 G C -1.677 173.176 174.900 -0.079 0.000 1.237 31 G CA -0.594 44.572 45.100 0.110 0.000 0.946 31 G HN 0.039 nan 8.290 nan 0.000 0.522 32 P HA -0.045 nan 4.420 nan 0.000 0.230 32 P C 0.770 177.995 177.300 -0.125 0.000 1.158 32 P CA 0.631 63.605 63.100 -0.209 0.000 0.769 32 P CB 0.254 31.806 31.700 -0.246 0.000 0.807 33 N N -0.763 117.886 118.700 -0.085 0.000 2.412 33 N HA 0.034 4.774 4.740 0.000 0.000 0.184 33 N C 0.955 176.426 175.510 -0.065 0.000 1.101 33 N CA 0.340 53.350 53.050 -0.066 0.000 0.881 33 N CB 0.084 38.543 38.487 -0.048 0.000 0.969 33 N HN 0.269 nan 8.380 nan 0.000 0.459 34 N N 0.187 118.844 118.700 -0.072 0.000 2.719 34 N HA 0.203 4.943 4.740 0.000 0.000 0.133 34 N C 1.062 176.528 175.510 -0.073 0.000 1.637 34 N CA -0.235 52.773 53.050 -0.071 0.000 1.184 34 N CB 0.414 38.855 38.487 -0.076 0.000 0.995 34 N HN -0.098 nan 8.380 nan 0.000 0.423 35 R N 1.405 121.867 120.500 -0.063 0.000 2.240 35 R HA 0.145 4.485 4.340 0.000 0.000 0.203 35 R C 0.031 176.283 176.300 -0.079 0.000 1.011 35 R CA 0.150 56.216 56.100 -0.056 0.000 1.007 35 R CB 0.078 30.370 30.300 -0.013 0.000 0.911 35 R HN 0.382 nan 8.270 nan 0.000 0.468 36 K N 1.468 121.801 120.400 -0.111 0.000 3.278 36 K HA -0.177 4.143 4.320 0.000 0.000 0.270 36 K C -0.968 175.556 176.600 -0.126 0.000 0.955 36 K CA 0.127 56.282 56.287 -0.221 0.000 0.723 36 K CB -1.210 31.157 32.500 -0.221 0.000 1.382 36 K HN 0.237 nan 8.250 nan 0.000 0.461 37 I N 1.751 122.319 120.570 -0.004 0.000 2.416 37 I HA 0.069 4.239 4.170 0.000 0.000 0.288 37 I C 0.584 176.819 176.117 0.196 0.000 1.051 37 I CA 0.163 61.480 61.300 0.028 0.000 1.375 37 I CB 1.312 39.282 38.000 -0.049 0.000 1.407 37 I HN 0.190 nan 8.210 nan 0.000 0.516 38 T N 6.328 120.965 114.554 0.140 0.000 2.906 38 T HA 0.349 4.699 4.350 0.000 0.000 0.295 38 T C -0.497 174.256 174.700 0.088 0.000 1.075 38 T CA -0.690 61.524 62.100 0.190 0.000 1.005 38 T CB 1.854 70.832 68.868 0.185 0.000 1.136 38 T HN 0.261 nan 8.240 nan 0.000 0.498 39 L N 2.519 123.786 121.223 0.073 0.000 2.540 39 L HA 0.247 4.587 4.340 0.000 0.000 0.276 39 L C 0.432 177.332 176.870 0.051 0.000 1.212 39 L CA 0.467 55.338 54.840 0.052 0.000 0.893 39 L CB -0.026 42.055 42.059 0.037 0.000 1.138 39 L HN 0.677 nan 8.230 nan 0.000 0.491 40 S N 3.976 119.708 115.700 0.053 0.000 2.546 40 S HA 0.383 4.853 4.470 0.000 0.000 0.290 40 S C 1.099 175.725 174.600 0.043 0.000 1.290 40 S CA 0.510 58.742 58.200 0.052 0.000 1.069 40 S CB 0.193 63.431 63.200 0.063 0.000 0.846 40 S HN 1.275 nan 8.310 nan 0.000 0.495 41 G N 2.073 110.896 108.800 0.038 0.000 2.176 41 G HA2 -0.234 3.726 3.960 0.000 0.000 0.253 41 G HA3 -0.234 3.726 3.960 0.000 0.000 0.253 41 G C 0.180 175.097 174.900 0.029 0.000 0.979 41 G CA 0.278 45.397 45.100 0.031 0.000 0.641 41 G HN 1.165 nan 8.290 nan 0.000 0.530 42 T N -2.492 112.082 114.554 0.034 0.000 2.916 42 T HA 0.605 4.955 4.350 0.000 0.000 0.292 42 T C 0.564 175.287 174.700 0.040 0.000 1.064 42 T CA 0.471 62.592 62.100 0.035 0.000 1.011 42 T CB 2.127 71.017 68.868 0.037 0.000 1.152 42 T HN 0.202 nan 8.240 nan 0.000 0.510 43 D N -0.016 120.408 120.400 0.039 0.000 2.367 43 D HA 0.051 4.691 4.640 0.000 0.000 0.207 43 D C 0.847 177.188 176.300 0.068 0.000 1.034 43 D CA 0.189 54.212 54.000 0.038 0.000 0.861 43 D CB -0.072 40.741 40.800 0.022 0.000 0.943 43 D HN 0.639 nan 8.370 nan 0.000 0.515 44 N N -0.475 118.282 118.700 0.095 0.000 2.073 44 N HA 0.132 4.872 4.740 0.000 0.000 0.227 44 N C 0.396 175.978 175.510 0.120 0.000 1.367 44 N CA -0.182 52.969 53.050 0.168 0.000 0.775 44 N CB -0.093 38.455 38.487 0.103 0.000 1.234 44 N HN 0.079 nan 8.380 nan 0.000 0.512 45 G N 0.216 109.053 108.800 0.062 0.000 2.504 45 G HA2 0.454 4.414 3.960 0.000 0.000 0.288 45 G HA3 0.454 4.414 3.960 0.000 0.000 0.288 45 G C -0.505 174.349 174.900 -0.077 0.000 1.182 45 G CA -0.356 44.735 45.100 -0.016 0.000 0.894 45 G HN 0.298 nan 8.290 nan 0.000 0.521 46 c N 0.815 119.354 118.600 -0.102 0.000 2.347 46 c HA 0.392 4.962 4.570 0.000 0.000 0.353 46 c C 0.787 174.888 174.090 0.018 0.000 1.273 46 c CA -0.875 55.403 56.329 -0.085 0.000 1.861 46 c CB -0.142 42.286 42.510 -0.135 0.000 2.420 46 c HN 0.619 nan 8.230 nan 0.000 0.542 47 K N 4.343 124.803 120.400 0.100 0.000 2.382 47 K HA 0.116 4.436 4.320 0.000 0.000 0.275 47 K C -1.246 175.444 176.600 0.150 0.000 1.009 47 K CA -0.656 55.694 56.287 0.104 0.000 0.970 47 K CB 0.823 33.371 32.500 0.081 0.000 0.934 47 K HN 0.501 nan 8.250 nan 0.000 0.479 48 P HA -0.085 nan 4.420 nan 0.000 0.225 48 P C 0.048 177.430 177.300 0.137 0.000 1.156 48 P CA 0.791 63.934 63.100 0.073 0.000 0.787 48 P CB 0.422 32.143 31.700 0.036 0.000 0.802 49 V N -0.706 119.286 119.914 0.130 0.000 3.000 49 V HA 0.591 4.711 4.120 0.000 0.000 0.300 49 V C -2.105 173.984 176.094 -0.008 0.000 1.251 49 V CA -0.774 61.584 62.300 0.097 0.000 0.972 49 V CB 2.285 34.138 31.823 0.049 0.000 1.065 49 V HN -0.044 nan 8.190 nan 0.000 0.431 50 N N 2.384 121.011 118.700 -0.123 0.000 2.425 50 N HA 0.635 5.375 4.740 0.000 0.000 0.289 50 N C -1.225 174.027 175.510 -0.429 0.000 1.074 50 N CA -0.236 52.626 53.050 -0.314 0.000 0.905 50 N CB 2.440 40.646 38.487 -0.467 0.000 1.586 50 N HN 0.695 nan 8.380 nan 0.000 0.490 51 T N 3.005 117.262 114.554 -0.494 0.000 2.829 51 T HA 0.452 4.802 4.350 0.000 0.000 0.282 51 T C -0.800 173.483 174.700 -0.695 0.000 0.990 51 T CA -0.073 61.700 62.100 -0.546 0.000 1.028 51 T CB 0.175 68.621 68.868 -0.703 0.000 0.951 51 T HN 0.240 nan 8.240 nan 0.000 0.460 52 F N 2.447 122.246 119.950 -0.253 0.000 2.420 52 F HA 0.517 5.044 4.527 0.000 0.000 0.342 52 F C 0.465 176.174 175.800 -0.151 0.000 1.113 52 F CA -1.077 56.797 58.000 -0.210 0.000 1.059 52 F CB 0.706 39.605 39.000 -0.168 0.000 1.128 52 F HN 0.345 nan 8.300 nan 0.000 0.475 53 I N 4.472 125.063 120.570 0.036 0.000 2.342 53 I HA 0.137 4.307 4.170 0.000 0.000 0.291 53 I C -0.493 175.711 176.117 0.145 0.000 1.010 53 I CA -0.642 60.718 61.300 0.100 0.000 1.308 53 I CB 1.017 39.070 38.000 0.088 0.000 1.400 53 I HN 0.329 nan 8.210 nan 0.000 0.488 54 L N 7.374 128.692 121.223 0.157 0.000 2.536 54 L HA 0.520 4.860 4.340 0.000 0.000 0.242 54 L C 0.303 177.263 176.870 0.150 0.000 1.280 54 L CA 0.273 55.184 54.840 0.118 0.000 1.221 54 L CB -0.880 41.227 42.059 0.079 0.000 1.449 54 L HN 0.718 nan 8.230 nan 0.000 0.405 55 A N 0.829 123.757 122.820 0.181 0.000 2.612 55 A HA 0.428 4.748 4.320 0.000 0.000 0.293 55 A C -0.606 177.088 177.584 0.184 0.000 1.075 55 A CA -0.796 51.368 52.037 0.212 0.000 0.680 55 A CB 1.115 20.358 19.000 0.405 0.000 1.279 55 A HN 0.244 nan 8.150 nan 0.000 0.411 56 N N 0.497 119.297 118.700 0.166 0.000 2.479 56 N HA 0.002 4.742 4.740 0.000 0.000 0.257 56 N C 1.190 176.816 175.510 0.194 0.000 1.232 56 N CA 0.506 53.646 53.050 0.150 0.000 0.920 56 N CB 0.942 39.501 38.487 0.119 0.000 1.105 56 N HN 0.773 nan 8.380 nan 0.000 0.444 57 K N 3.500 124.017 120.400 0.194 0.000 2.152 57 K HA -0.163 4.157 4.320 0.000 0.000 0.206 57 K C 1.489 178.246 176.600 0.262 0.000 1.048 57 K CA 1.087 57.534 56.287 0.265 0.000 0.933 57 K CB -0.058 32.618 32.500 0.294 0.000 0.721 57 K HN 0.518 nan 8.250 nan 0.000 0.447 58 R N 0.458 121.076 120.500 0.198 0.000 2.092 58 R HA -0.053 4.287 4.340 0.000 0.000 0.231 58 R C 2.427 178.805 176.300 0.129 0.000 1.119 58 R CA 1.118 57.303 56.100 0.141 0.000 0.970 58 R CB -0.427 29.936 30.300 0.104 0.000 0.864 58 R HN 0.176 nan 8.270 nan 0.000 0.440 59 L N 1.026 122.351 121.223 0.169 0.000 2.056 59 L HA -0.092 4.248 4.340 0.000 0.000 0.207 59 L C 1.954 178.999 176.870 0.292 0.000 1.078 59 L CA 1.605 56.572 54.840 0.212 0.000 0.749 59 L CB -0.153 42.042 42.059 0.227 0.000 0.901 59 L HN 0.090 nan 8.230 nan 0.000 0.433 60 I N -0.460 120.277 120.570 0.279 0.000 2.315 60 I HA -0.291 3.879 4.170 0.000 0.000 0.248 60 I C 2.489 178.657 176.117 0.086 0.000 1.117 60 I CA 1.310 62.697 61.300 0.145 0.000 1.404 60 I CB -0.396 37.716 38.000 0.186 0.000 1.071 60 I HN 0.303 nan 8.210 nan 0.000 0.419 61 K N 0.951 121.414 120.400 0.105 0.000 2.211 61 K HA -0.210 4.110 4.320 0.000 0.000 0.204 61 K C 2.079 178.636 176.600 -0.072 0.000 1.047 61 K CA 1.912 58.185 56.287 -0.023 0.000 0.935 61 K CB -0.156 32.286 32.500 -0.097 0.000 0.728 61 K HN 0.457 nan 8.250 nan 0.000 0.452 62 T N -1.892 112.664 114.554 0.002 0.000 2.929 62 T HA -0.080 4.270 4.350 0.000 0.000 0.271 62 T C 1.827 176.535 174.700 0.015 0.000 1.085 62 T CA 1.176 63.278 62.100 0.003 0.000 1.125 62 T CB -0.389 68.513 68.868 0.056 0.000 0.874 62 T HN 0.009 nan 8.240 nan 0.000 0.494 63 V N 0.767 120.697 119.914 0.027 0.000 2.490 63 V HA -0.151 3.969 4.120 0.000 0.000 0.250 63 V C 2.813 178.883 176.094 -0.041 0.000 1.061 63 V CA 1.368 63.672 62.300 0.008 0.000 1.064 63 V CB -0.860 30.930 31.823 -0.055 0.000 0.670 63 V HN 0.677 nan 8.190 nan 0.000 0.461 64 c N 0.091 118.642 118.600 -0.082 0.000 2.576 64 c HA 0.390 4.960 4.570 0.000 0.000 0.267 64 c C 1.769 175.793 174.090 -0.110 0.000 1.364 64 c CA 0.111 56.375 56.329 -0.108 0.000 1.723 64 c CB -1.679 40.739 42.510 -0.153 0.000 1.778 64 c HN 0.671 nan 8.230 nan 0.000 0.572 65 G N -0.205 108.541 108.800 -0.090 0.000 3.414 65 G HA2 0.237 4.197 3.960 0.000 0.000 0.189 65 G HA3 0.237 4.197 3.960 0.000 0.000 0.189 65 G C 0.820 175.696 174.900 -0.041 0.000 1.329 65 G CA -0.398 44.654 45.100 -0.080 0.000 0.851 65 G HN 0.219 nan 8.290 nan 0.000 0.671 66 R N 0.351 120.833 120.500 -0.030 0.000 2.307 66 R HA 0.158 4.498 4.340 0.000 0.000 0.199 66 R C 1.544 177.850 176.300 0.011 0.000 1.000 66 R CA 0.675 56.769 56.100 -0.011 0.000 1.023 66 R CB 0.122 30.415 30.300 -0.011 0.000 0.908 66 R HN 0.293 nan 8.270 nan 0.000 0.473 67 A N 0.900 123.737 122.820 0.028 0.000 2.507 67 A HA 0.353 4.673 4.320 0.000 0.000 0.270 67 A C 0.427 178.063 177.584 0.085 0.000 1.318 67 A CA -0.058 52.021 52.037 0.070 0.000 0.924 67 A CB 0.458 19.522 19.000 0.107 0.000 1.061 67 A HN 0.250 nan 8.150 nan 0.000 0.516 68 G N -1.269 107.556 108.800 0.043 0.000 2.619 68 G HA2 0.552 4.512 3.960 0.000 0.000 0.296 68 G HA3 0.552 4.512 3.960 0.000 0.000 0.296 68 G C -0.929 173.977 174.900 0.009 0.000 1.334 68 G CA -0.313 44.807 45.100 0.033 0.000 0.934 68 G HN 0.157 nan 8.290 nan 0.000 0.476 69 S N 0.637 116.339 115.700 0.002 0.000 2.570 69 S HA 0.695 5.165 4.470 0.000 0.000 0.286 69 S C -2.843 171.741 174.600 -0.027 0.000 1.099 69 S CA -0.944 57.247 58.200 -0.015 0.000 0.913 69 S CB 2.518 65.707 63.200 -0.017 0.000 1.085 69 S HN 0.406 nan 8.310 nan 0.000 0.480 70 P HA 0.191 nan 4.420 nan 0.000 0.269 70 P C -1.008 176.264 177.300 -0.047 0.000 1.209 70 P CA -0.076 63.000 63.100 -0.040 0.000 0.776 70 P CB 0.289 31.967 31.700 -0.037 0.000 0.876 71 Q N 2.263 122.029 119.800 -0.058 0.000 3.255 71 Q HA 0.428 4.768 4.340 0.000 0.000 0.231 71 Q C 0.379 176.329 176.000 -0.084 0.000 0.935 71 Q CA -0.170 55.590 55.803 -0.071 0.000 0.714 71 Q CB 0.090 28.780 28.738 -0.081 0.000 1.345 71 Q HN 0.726 nan 8.270 nan 0.000 0.463 72 G N 3.225 111.984 108.800 -0.068 0.000 2.550 72 G HA2 -0.410 3.551 3.960 0.000 0.000 0.277 72 G HA3 -0.410 3.551 3.960 0.000 0.000 0.277 72 G C 0.371 175.232 174.900 -0.065 0.000 1.190 72 G CA 0.349 45.408 45.100 -0.068 0.000 0.971 72 G HN 0.806 nan 8.290 nan 0.000 0.559 73 N N 0.438 119.096 118.700 -0.070 0.000 2.521 73 N HA 0.228 4.968 4.740 0.000 0.000 0.188 73 N C 0.788 176.260 175.510 -0.064 0.000 1.146 73 N CA 1.388 54.401 53.050 -0.061 0.000 0.893 73 N CB 0.061 38.513 38.487 -0.059 0.000 0.975 73 N HN 0.580 nan 8.380 nan 0.000 0.451 74 M N 0.162 119.715 119.600 -0.080 0.000 2.861 74 M HA 0.479 4.959 4.480 0.000 0.000 0.294 74 M C -1.059 175.199 176.300 -0.070 0.000 1.185 74 M CA -1.181 54.074 55.300 -0.075 0.000 0.809 74 M CB 2.492 35.025 32.600 -0.112 0.000 1.722 74 M HN -0.011 nan 8.290 nan 0.000 0.496 75 V N -0.486 119.387 119.914 -0.069 0.000 2.638 75 V HA 0.719 4.839 4.120 0.000 0.000 0.306 75 V C -1.191 174.870 176.094 -0.055 0.000 1.052 75 V CA -0.787 61.478 62.300 -0.058 0.000 0.885 75 V CB 1.771 33.561 31.823 -0.054 0.000 0.999 75 V HN 0.867 nan 8.190 nan 0.000 0.424 76 R N 3.632 124.113 120.500 -0.031 0.000 2.346 76 R HA 0.636 4.976 4.340 0.000 0.000 0.311 76 R C 0.446 176.783 176.300 0.062 0.000 0.983 76 R CA 0.131 56.235 56.100 0.006 0.000 0.880 76 R CB 1.630 31.930 30.300 -0.000 0.000 1.100 76 R HN 1.148 nan 8.270 nan 0.000 0.453 77 S N 2.326 118.104 115.700 0.130 0.000 2.568 77 S HA 0.006 4.476 4.470 0.000 0.000 0.282 77 S C 0.500 175.284 174.600 0.307 0.000 1.338 77 S CA -0.274 58.063 58.200 0.230 0.000 1.045 77 S CB 0.949 64.348 63.200 0.332 0.000 0.873 77 S HN 0.828 nan 8.310 nan 0.000 0.516 78 N N 1.086 119.936 118.700 0.251 0.000 2.409 78 N HA -0.011 4.729 4.740 0.000 0.000 0.179 78 N C -0.090 175.621 175.510 0.335 0.000 1.032 78 N CA 0.481 53.658 53.050 0.213 0.000 0.898 78 N CB 0.075 38.636 38.487 0.123 0.000 0.971 78 N HN 0.550 nan 8.380 nan 0.000 0.441 79 Q N 0.168 120.162 119.800 0.323 0.000 2.345 79 Q HA 0.403 4.743 4.340 0.000 0.000 0.268 79 Q C -2.522 173.499 176.000 0.035 0.000 1.054 79 Q CA -2.140 53.770 55.803 0.178 0.000 0.835 79 Q CB 1.940 30.664 28.738 -0.023 0.000 1.339 79 Q HN -0.016 nan 8.270 nan 0.000 0.447 80 P HA 0.188 nan 4.420 nan 0.000 0.274 80 P C -1.087 176.098 177.300 -0.193 0.000 1.231 80 P CA 0.007 62.805 63.100 -0.505 0.000 0.790 80 P CB 0.603 31.887 31.700 -0.693 0.000 0.951 81 F N 1.250 121.117 119.950 -0.139 0.000 2.546 81 F HA 0.416 4.943 4.527 0.000 0.000 0.320 81 F C -1.855 173.931 175.800 -0.022 0.000 1.076 81 F CA -2.532 55.446 58.000 -0.036 0.000 0.928 81 F CB 2.297 41.320 39.000 0.039 0.000 1.189 81 F HN 0.139 nan 8.300 nan 0.000 0.465 82 P HA 0.243 nan 4.420 nan 0.000 0.276 82 P C -1.220 176.165 177.300 0.141 0.000 1.230 82 P CA -0.112 63.043 63.100 0.092 0.000 0.776 82 P CB 1.421 33.153 31.700 0.052 0.000 0.888 83 V N 0.886 120.863 119.914 0.104 0.000 3.114 83 V HA 0.619 4.739 4.120 0.000 0.000 0.308 83 V C -0.909 175.227 176.094 0.070 0.000 1.168 83 V CA -1.073 61.285 62.300 0.096 0.000 1.015 83 V CB 2.261 34.141 31.823 0.095 0.000 1.050 83 V HN 0.183 nan 8.190 nan 0.000 0.433 84 V N 2.724 122.684 119.914 0.077 0.000 2.378 84 V HA 0.490 4.610 4.120 0.000 0.000 0.288 84 V C -0.026 176.110 176.094 0.070 0.000 1.016 84 V CA -0.495 61.851 62.300 0.077 0.000 0.840 84 V CB 1.454 33.328 31.823 0.085 0.000 0.994 84 V HN 1.017 nan 8.190 nan 0.000 0.431 85 K N 4.609 125.035 120.400 0.043 0.000 2.253 85 K HA 0.474 4.794 4.320 0.000 0.000 0.277 85 K C -1.024 175.600 176.600 0.041 0.000 1.053 85 K CA -0.366 55.929 56.287 0.014 0.000 0.892 85 K CB 0.749 33.266 32.500 0.028 0.000 1.102 85 K HN 0.712 nan 8.250 nan 0.000 0.469 86 c N 4.499 123.110 118.600 0.018 0.000 2.281 86 c HA 0.463 5.034 4.570 0.000 0.000 0.325 86 c C -0.308 173.911 174.090 0.215 0.000 1.282 86 c CA -0.946 55.425 56.329 0.070 0.000 1.640 86 c CB 0.333 42.748 42.510 -0.157 0.000 2.288 86 c HN 0.507 nan 8.230 nan 0.000 0.507 87 V N 4.871 124.972 119.914 0.311 0.000 2.448 87 V HA 0.317 4.438 4.120 0.000 0.000 0.295 87 V C 0.008 176.213 176.094 0.185 0.000 1.025 87 V CA -0.571 61.876 62.300 0.245 0.000 0.859 87 V CB 1.578 33.466 31.823 0.109 0.000 0.988 87 V HN 0.724 nan 8.190 nan 0.000 0.431 88 L N 4.559 125.780 121.223 -0.004 0.000 2.513 88 L HA 0.151 4.492 4.340 0.000 0.000 0.272 88 L C 1.199 177.927 176.870 -0.237 0.000 1.187 88 L CA 1.008 55.587 54.840 -0.436 0.000 0.895 88 L CB -0.039 41.807 42.059 -0.354 0.000 1.147 88 L HN 0.767 nan 8.230 nan 0.000 0.483 89 N N 2.413 120.950 118.700 -0.272 0.000 2.545 89 N HA 0.049 4.789 4.740 0.000 0.000 0.190 89 N C -0.594 174.838 175.510 -0.130 0.000 1.043 89 N CA 0.606 53.572 53.050 -0.140 0.000 0.879 89 N CB 0.515 38.951 38.487 -0.085 0.000 1.210 89 N HN 0.895 nan 8.380 nan 0.000 0.437 90 N N -1.598 117.005 118.700 -0.161 0.000 2.859 90 N HA 0.481 5.221 4.740 0.000 0.000 0.250 90 N C -0.904 174.535 175.510 -0.118 0.000 1.341 90 N CA -0.022 52.961 53.050 -0.112 0.000 0.881 90 N CB 1.605 40.047 38.487 -0.074 0.000 1.516 90 N HN 0.130 nan 8.380 nan 0.000 0.503 91 G N 0.023 108.775 108.800 -0.080 0.000 2.712 91 G HA2 0.097 4.058 3.960 0.000 0.000 0.686 91 G HA3 0.097 4.058 3.960 0.000 0.000 0.686 91 G C -0.260 174.598 174.900 -0.069 0.000 1.181 91 G CA -0.009 45.062 45.100 -0.048 0.000 0.762 91 G HN 1.065 nan 8.290 nan 0.000 0.641 92 E N -0.018 120.161 120.200 -0.036 0.000 2.641 92 E HA 0.148 4.498 4.350 0.000 0.000 0.224 92 E C 0.817 177.390 176.600 -0.046 0.000 0.951 92 E CA 0.396 56.767 56.400 -0.047 0.000 1.102 92 E CB 0.727 30.410 29.700 -0.028 0.000 1.091 92 E HN 1.138 nan 8.360 nan 0.000 0.507 93 R N -0.247 120.236 120.500 -0.028 0.000 2.739 93 R HA 0.438 4.778 4.340 0.000 0.000 0.271 93 R C -0.531 175.731 176.300 -0.063 0.000 1.010 93 R CA -0.811 55.264 56.100 -0.043 0.000 0.897 93 R CB 0.735 31.050 30.300 0.024 0.000 1.236 93 R HN -0.141 nan 8.270 nan 0.000 0.466 94 H N 1.647 120.708 119.070 -0.016 0.000 2.852 94 H HA 0.070 4.627 4.556 0.000 0.000 0.362 94 H C -1.530 173.660 175.328 -0.231 0.000 1.122 94 H CA -0.940 55.053 56.048 -0.092 0.000 1.419 94 H CB 1.104 30.821 29.762 -0.075 0.000 1.401 94 H HN 0.496 nan 8.280 nan 0.000 0.609 95 P HA 0.077 nan 4.420 nan 0.000 0.249 95 P C -0.442 176.615 177.300 -0.404 0.000 1.583 95 P CA 0.351 63.255 63.100 -0.327 0.000 0.988 95 P CB -0.323 31.105 31.700 -0.453 0.000 1.530 96 Y N -0.968 119.365 120.300 0.055 0.000 2.734 96 Y HA 0.222 4.772 4.550 0.000 0.000 0.278 96 Y C 0.751 176.629 175.900 -0.037 0.000 1.108 96 Y CA -0.960 57.147 58.100 0.010 0.000 1.211 96 Y CB 0.033 38.491 38.460 -0.004 0.000 1.182 96 Y HN -0.035 nan 8.280 nan 0.000 0.547 97 c N 2.620 121.256 118.600 0.060 0.000 2.464 97 c HA 0.288 4.858 4.570 0.000 0.000 0.370 97 c C 0.102 174.205 174.090 0.021 0.000 1.267 97 c CA -0.626 55.679 56.329 -0.040 0.000 1.781 97 c CB -0.761 41.727 42.510 -0.036 0.000 2.431 97 c HN 0.324 nan 8.230 nan 0.000 0.556 98 E N 2.665 122.772 120.200 -0.155 0.000 2.176 98 E HA 0.440 4.790 4.350 0.000 0.000 0.267 98 E C -1.157 175.282 176.600 -0.268 0.000 0.893 98 E CA -0.311 56.051 56.400 -0.063 0.000 0.761 98 E CB 1.609 31.298 29.700 -0.019 0.000 1.133 98 E HN 0.639 nan 8.360 nan 0.000 0.409 99 Y N 0.395 120.708 120.300 0.021 0.000 2.549 99 Y HA 0.446 4.996 4.550 0.000 0.000 0.339 99 Y C 0.712 176.623 175.900 0.018 0.000 1.053 99 Y CA -1.021 57.091 58.100 0.019 0.000 1.105 99 Y CB 2.019 40.497 38.460 0.031 0.000 1.258 99 Y HN 0.282 nan 8.280 nan 0.000 0.478 100 R N 0.688 121.290 120.500 0.170 0.000 2.407 100 R HA 0.703 5.043 4.340 0.000 0.000 0.303 100 R C -0.561 175.819 176.300 0.132 0.000 0.981 100 R CA -0.520 55.648 56.100 0.115 0.000 0.905 100 R CB 0.977 31.315 30.300 0.064 0.000 1.099 100 R HN 0.914 nan 8.270 nan 0.000 0.459 101 G N 0.685 109.542 108.800 0.095 0.000 2.453 101 G HA2 0.433 4.393 3.960 0.000 0.000 0.323 101 G HA3 0.433 4.393 3.960 0.000 0.000 0.323 101 G C -1.302 173.632 174.900 0.056 0.000 1.198 101 G CA -0.428 44.719 45.100 0.079 0.000 0.959 101 G HN 0.481 nan 8.290 nan 0.000 0.482 102 T N -0.494 114.091 114.554 0.052 0.000 2.886 102 T HA 0.575 4.925 4.350 0.000 0.000 0.292 102 T C -0.499 174.225 174.700 0.040 0.000 1.012 102 T CA -0.776 61.349 62.100 0.042 0.000 0.982 102 T CB 1.485 70.379 68.868 0.043 0.000 1.018 102 T HN 0.579 nan 8.240 nan 0.000 0.451 103 R N 2.933 123.453 120.500 0.033 0.000 2.265 103 R HA 0.720 5.060 4.340 0.000 0.000 0.319 103 R C -0.289 176.031 176.300 0.033 0.000 1.006 103 R CA 0.026 56.145 56.100 0.032 0.000 0.880 103 R CB 0.568 30.881 30.300 0.022 0.000 1.077 103 R HN 0.835 nan 8.270 nan 0.000 0.454 104 S N 1.291 117.014 115.700 0.039 0.000 2.790 104 S HA 0.626 5.096 4.470 0.000 0.000 0.292 104 S C -1.234 173.388 174.600 0.036 0.000 1.197 104 S CA -0.799 57.423 58.200 0.037 0.000 0.851 104 S CB 1.535 64.762 63.200 0.045 0.000 1.217 104 S HN 0.437 nan 8.310 nan 0.000 0.526 105 T N 1.843 116.412 114.554 0.024 0.000 2.881 105 T HA 0.752 5.102 4.350 0.000 0.000 0.291 105 T C -1.103 173.589 174.700 -0.013 0.000 0.990 105 T CA -0.788 61.312 62.100 -0.001 0.000 0.976 105 T CB 1.075 69.921 68.868 -0.037 0.000 0.970 105 T HN 0.562 nan 8.240 nan 0.000 0.438 106 R N 1.546 122.046 120.500 0.000 0.000 2.771 106 R HA 0.344 4.684 4.340 0.000 0.000 0.274 106 R C -1.445 174.831 176.300 -0.040 0.000 0.987 106 R CA -0.937 55.174 56.100 0.019 0.000 0.908 106 R CB 1.374 31.749 30.300 0.124 0.000 1.213 106 R HN 0.607 nan 8.270 nan 0.000 0.468 107 Y N 2.620 122.999 120.300 0.132 0.000 2.531 107 Y HA 0.214 4.764 4.550 0.000 0.000 0.347 107 Y C 1.319 177.268 175.900 0.081 0.000 1.024 107 Y CA -0.319 57.859 58.100 0.130 0.000 1.306 107 Y CB 0.084 38.593 38.460 0.083 0.000 1.149 107 Y HN 0.395 nan 8.280 nan 0.000 0.527 108 I N 1.042 121.708 120.570 0.160 0.000 2.519 108 I HA 0.538 4.708 4.170 0.000 0.000 0.287 108 I C -0.765 175.286 176.117 -0.110 0.000 1.047 108 I CA -0.752 60.535 61.300 -0.022 0.000 1.381 108 I CB 0.994 38.961 38.000 -0.055 0.000 1.417 108 I HN 0.148 nan 8.210 nan 0.000 0.540 109 V N 6.967 126.716 119.914 -0.274 0.000 2.409 109 V HA 0.525 4.645 4.120 0.000 0.000 0.291 109 V C 0.136 176.047 176.094 -0.305 0.000 1.020 109 V CA -0.421 61.757 62.300 -0.203 0.000 0.848 109 V CB 1.341 33.108 31.823 -0.093 0.000 0.990 109 V HN 0.613 nan 8.190 nan 0.000 0.430 110 L N 3.523 124.643 121.223 -0.172 0.000 2.309 110 L HA 0.667 5.007 4.340 0.000 0.000 0.261 110 L C -0.366 176.483 176.870 -0.034 0.000 1.021 110 L CA -0.948 53.822 54.840 -0.117 0.000 0.823 110 L CB 2.476 44.448 42.059 -0.145 0.000 1.366 110 L HN 0.473 nan 8.230 nan 0.000 0.423 111 K N 0.473 120.899 120.400 0.043 0.000 2.156 111 K HA 0.594 4.914 4.320 0.000 0.000 0.271 111 K C -1.486 175.098 176.600 -0.028 0.000 0.995 111 K CA -0.368 55.935 56.287 0.026 0.000 0.890 111 K CB 1.333 33.874 32.500 0.068 0.000 1.073 111 K HN 0.600 nan 8.250 nan 0.000 0.454 112 c N 2.840 121.419 118.600 -0.035 0.000 2.561 112 c HA 0.476 5.046 4.570 0.000 0.000 0.319 112 c C -0.963 173.128 174.090 0.001 0.000 1.198 112 c CA -0.755 55.551 56.329 -0.038 0.000 1.665 112 c CB 1.117 43.589 42.510 -0.063 0.000 2.258 112 c HN 0.825 nan 8.230 nan 0.000 0.493 113 E N 0.916 121.143 120.200 0.044 0.000 2.283 113 E HA 0.260 4.610 4.350 0.000 0.000 0.258 113 E C -0.693 175.984 176.600 0.128 0.000 0.893 113 E CA -0.211 56.232 56.400 0.072 0.000 0.798 113 E CB 0.920 30.670 29.700 0.083 0.000 1.242 113 E HN 0.750 nan 8.360 nan 0.000 0.414 114 E N 1.502 121.742 120.200 0.067 0.000 2.360 114 E HA -0.319 4.031 4.350 0.000 0.000 0.238 114 E C 0.654 177.245 176.600 -0.016 0.000 1.186 114 E CA 0.540 56.981 56.400 0.067 0.000 0.719 114 E CB -1.280 28.503 29.700 0.138 0.000 1.236 114 E HN 1.078 nan 8.360 nan 0.000 0.386 115 G N -1.571 107.156 108.800 -0.122 0.000 2.176 115 G HA2 -0.300 3.661 3.960 0.000 0.000 0.253 115 G HA3 -0.300 3.661 3.960 0.000 0.000 0.253 115 G C -0.281 174.304 174.900 -0.524 0.000 0.979 115 G CA 0.231 45.131 45.100 -0.333 0.000 0.641 115 G HN 0.254 nan 8.290 nan 0.000 0.530 116 W N 1.624 122.826 121.300 -0.163 0.000 2.573 116 W HA 0.605 5.265 4.660 0.000 0.000 0.326 116 W C -2.006 174.405 176.519 -0.180 0.000 1.049 116 W CA -2.566 54.635 57.345 -0.239 0.000 1.220 116 W CB 1.630 30.919 29.460 -0.286 0.000 1.373 116 W HN -0.075 nan 8.180 nan 0.000 0.507 117 P HA 0.086 nan 4.420 nan 0.000 0.280 117 P C 0.161 177.265 177.300 -0.325 0.000 1.244 117 P CA 0.035 62.914 63.100 -0.369 0.000 0.784 117 P CB 1.758 32.915 31.700 -0.906 0.000 0.913 118 V N -0.668 119.125 119.914 -0.201 0.000 3.382 118 V HA 0.396 4.516 4.120 0.000 0.000 0.296 118 V C 0.043 176.316 176.094 0.299 0.000 1.529 118 V CA 0.197 62.557 62.300 0.100 0.000 1.048 118 V CB -1.036 30.874 31.823 0.145 0.000 0.878 118 V HN 0.685 nan 8.190 nan 0.000 0.442 119 H N -0.512 118.633 119.070 0.124 0.000 3.094 119 H HA 0.585 5.142 4.556 0.000 0.000 0.346 119 H C -2.306 173.191 175.328 0.283 0.000 1.238 119 H CA -0.567 55.655 56.048 0.289 0.000 1.209 119 H CB 1.971 31.826 29.762 0.156 0.000 1.911 119 H HN 0.202 nan 8.280 nan 0.000 0.540 120 Y N 3.591 123.583 120.300 -0.514 0.000 2.335 120 Y HA 0.294 4.844 4.550 0.000 0.000 0.338 120 Y C -0.775 174.784 175.900 -0.568 0.000 0.977 120 Y CA -0.833 56.958 58.100 -0.514 0.000 1.114 120 Y CB 0.667 38.453 38.460 -1.124 0.000 1.182 120 Y HN 0.823 nan 8.280 nan 0.000 0.463 121 H N 5.427 124.173 119.070 -0.541 0.000 2.934 121 H HA 0.232 4.788 4.556 0.000 0.000 0.273 121 H C -0.607 174.657 175.328 -0.106 0.000 1.121 121 H CA -0.212 55.723 56.048 -0.188 0.000 1.451 121 H CB 0.344 30.035 29.762 -0.119 0.000 1.469 121 H HN 0.621 nan 8.280 nan 0.000 0.476 122 E N 3.640 123.655 120.200 -0.308 0.000 2.318 122 E HA 0.088 4.438 4.350 0.000 0.000 0.265 122 E C -0.133 176.273 176.600 -0.324 0.000 1.069 122 E CA -0.661 55.658 56.400 -0.135 0.000 0.893 122 E CB 0.777 30.458 29.700 -0.031 0.000 1.076 122 E HN 0.697 nan 8.360 nan 0.000 0.414 123 D N 1.406 121.742 120.400 -0.106 0.000 2.382 123 D HA -0.021 4.620 4.640 0.000 0.000 0.240 123 D C 0.382 176.653 176.300 -0.047 0.000 1.146 123 D CA 0.274 54.237 54.000 -0.061 0.000 0.897 123 D CB 0.596 41.403 40.800 0.012 0.000 1.197 123 D HN 0.343 nan 8.370 nan 0.000 0.432 124 E N 0.331 120.521 120.200 -0.017 0.000 2.415 124 E HA 0.225 4.575 4.350 0.000 0.000 0.262 124 E C -0.606 176.003 176.600 0.014 0.000 1.038 124 E CA -0.425 55.978 56.400 0.005 0.000 0.921 124 E CB 0.668 30.381 29.700 0.022 0.000 0.950 124 E HN 0.256 nan 8.360 nan 0.000 0.438 125 V N 1.370 121.295 119.914 0.018 0.000 3.040 125 V HA 0.480 4.600 4.120 0.000 0.000 0.312 125 V C -0.591 175.513 176.094 0.018 0.000 1.115 125 V CA -1.158 61.155 62.300 0.022 0.000 0.998 125 V CB 1.887 33.727 31.823 0.029 0.000 1.042 125 V HN 0.743 nan 8.190 nan 0.000 0.433 126 N N 1.704 120.413 118.700 0.016 0.000 2.425 126 N HA 0.467 5.207 4.740 0.000 0.000 0.268 126 N C -0.417 175.096 175.510 0.004 0.000 0.991 126 N CA -0.266 52.789 53.050 0.010 0.000 0.931 126 N CB 1.918 40.411 38.487 0.010 0.000 1.130 126 N HN 0.958 nan 8.380 nan 0.000 0.493 127 V N 1.213 121.124 119.914 -0.004 0.000 2.732 127 V HA 0.877 4.997 4.120 0.000 0.000 0.297 127 V C 0.938 177.015 176.094 -0.028 0.000 1.060 127 V CA 0.121 62.408 62.300 -0.021 0.000 1.038 127 V CB 0.454 32.259 31.823 -0.031 0.000 1.003 127 V HN 0.932 nan 8.190 nan 0.000 0.481 128 G N 0.000 108.774 108.800 -0.044 0.000 5.446 128 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 128 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 128 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925