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 1wn5_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLSQEESTLI ERATATINSI PISEDYSVAS AALSSDGRIF TGVNVYHFTG DATA SEQUENCE GPCAELVVLG TAAAAAAGNL TCIVAIGNEN RGILSPCGRC RQVLLDLHPG DATA SEQUENCE IKAIVKDSDG QPTAVGIREL LPSGY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2 P CB 0.000 31.702 31.700 0.004 0.000 0.726 3 L N 0.888 122.113 121.223 0.003 0.000 2.379 3 L HA 0.583 4.923 4.340 0.000 0.000 0.269 3 L C 0.938 177.809 176.870 0.002 0.000 1.084 3 L CA -0.688 54.154 54.840 0.003 0.000 0.802 3 L CB 1.326 43.387 42.059 0.003 0.000 1.175 3 L HN 0.088 nan 8.230 nan 0.000 0.448 4 S N 0.252 115.953 115.700 0.002 0.000 2.624 4 S HA 0.033 4.503 4.470 0.000 0.000 0.263 4 S C 0.622 175.222 174.600 -0.000 0.000 1.287 4 S CA -0.397 57.804 58.200 0.001 0.000 0.990 4 S CB 1.229 64.430 63.200 0.002 0.000 0.950 4 S HN 0.648 nan 8.310 nan 0.000 0.561 5 Q N 0.647 120.446 119.800 -0.001 0.000 2.096 5 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 5 Q C 1.679 177.676 176.000 -0.005 0.000 0.982 5 Q CA 2.276 58.077 55.803 -0.003 0.000 0.850 5 Q CB -0.631 28.104 28.738 -0.004 0.000 0.901 5 Q HN 0.855 nan 8.270 nan 0.000 0.422 6 E N 0.383 120.580 120.200 -0.004 0.000 2.077 6 E HA -0.175 4.175 4.350 0.000 0.000 0.193 6 E C 1.897 178.494 176.600 -0.004 0.000 0.989 6 E CA 1.579 57.975 56.400 -0.006 0.000 0.800 6 E CB -0.102 29.596 29.700 -0.003 0.000 0.746 6 E HN 0.543 nan 8.360 nan 0.000 0.452 7 E N 0.050 120.249 120.200 -0.001 0.000 2.072 7 E HA -0.103 4.247 4.350 0.000 0.000 0.191 7 E C 2.057 178.657 176.600 -0.001 0.000 0.985 7 E CA 1.187 57.587 56.400 0.000 0.000 0.801 7 E CB -0.018 29.683 29.700 0.002 0.000 0.750 7 E HN 0.071 nan 8.360 nan 0.000 0.452 8 S N 0.331 116.030 115.700 -0.002 0.000 2.382 8 S HA -0.128 4.342 4.470 0.000 0.000 0.228 8 S C 2.098 176.695 174.600 -0.004 0.000 1.027 8 S CA 1.368 59.567 58.200 -0.002 0.000 0.991 8 S CB -0.295 62.904 63.200 -0.002 0.000 0.823 8 S HN 0.283 nan 8.310 nan 0.000 0.469 9 T N 3.014 117.564 114.554 -0.007 0.000 2.746 9 T HA 0.031 4.381 4.350 0.000 0.000 0.267 9 T C 1.730 176.423 174.700 -0.012 0.000 1.039 9 T CA 0.876 62.968 62.100 -0.012 0.000 1.142 9 T CB -0.429 68.429 68.868 -0.017 0.000 0.866 9 T HN 0.253 nan 8.240 nan 0.000 0.444 10 L N 0.299 121.517 121.223 -0.008 0.000 2.042 10 L HA -0.094 4.246 4.340 0.000 0.000 0.210 10 L C 2.467 179.337 176.870 -0.001 0.000 1.076 10 L CA 1.366 56.203 54.840 -0.005 0.000 0.749 10 L CB -0.592 41.468 42.059 0.000 0.000 0.893 10 L HN 0.296 nan 8.230 nan 0.000 0.432 11 I N -0.346 120.224 120.570 0.000 0.000 2.226 11 I HA -0.288 3.882 4.170 0.000 0.000 0.245 11 I C 2.456 178.574 176.117 0.001 0.000 1.100 11 I CA 1.383 62.685 61.300 0.003 0.000 1.374 11 I CB -0.324 37.678 38.000 0.003 0.000 1.057 11 I HN 0.308 nan 8.210 nan 0.000 0.413 12 E N 0.413 120.611 120.200 -0.002 0.000 2.077 12 E HA -0.198 4.152 4.350 0.000 0.000 0.193 12 E C 2.359 178.956 176.600 -0.006 0.000 0.989 12 E CA 0.820 57.217 56.400 -0.004 0.000 0.800 12 E CB -0.060 29.635 29.700 -0.007 0.000 0.746 12 E HN 0.341 nan 8.360 nan 0.000 0.452 13 R N 0.480 120.974 120.500 -0.009 0.000 2.081 13 R HA -0.047 4.293 4.340 0.000 0.000 0.235 13 R C 2.240 178.538 176.300 -0.004 0.000 1.131 13 R CA 1.258 57.351 56.100 -0.012 0.000 0.960 13 R CB -0.800 29.487 30.300 -0.022 0.000 0.856 13 R HN 0.171 nan 8.270 nan 0.000 0.436 14 A N 0.310 123.131 122.820 0.002 0.000 1.898 14 A HA -0.113 4.207 4.320 0.000 0.000 0.216 14 A C 2.264 179.855 177.584 0.011 0.000 1.181 14 A CA 1.927 53.970 52.037 0.010 0.000 0.620 14 A CB -0.757 18.252 19.000 0.014 0.000 0.819 14 A HN 0.306 nan 8.150 nan 0.000 0.442 15 T N 0.413 114.972 114.554 0.009 0.000 2.708 15 T HA -0.043 4.307 4.350 0.000 0.000 0.266 15 T C 2.228 176.932 174.700 0.008 0.000 1.037 15 T CA 1.634 63.740 62.100 0.010 0.000 1.146 15 T CB -0.464 68.408 68.868 0.007 0.000 0.865 15 T HN 0.590 nan 8.240 nan 0.000 0.435 16 A N 1.298 124.120 122.820 0.003 0.000 1.933 16 A HA -0.129 4.191 4.320 0.000 0.000 0.218 16 A C 2.553 180.138 177.584 0.002 0.000 1.175 16 A CA 2.086 54.124 52.037 0.001 0.000 0.628 16 A CB -1.255 17.743 19.000 -0.005 0.000 0.814 16 A HN 0.481 nan 8.150 nan 0.000 0.444 17 T N -0.000 114.556 114.554 0.003 0.000 2.674 17 T HA -0.152 4.198 4.350 0.000 0.000 0.265 17 T C 1.846 176.553 174.700 0.012 0.000 1.039 17 T CA 1.649 63.751 62.100 0.004 0.000 1.150 17 T CB -0.346 68.526 68.868 0.006 0.000 0.864 17 T HN 0.363 nan 8.240 nan 0.000 0.427 18 I N 2.047 122.629 120.570 0.020 0.000 2.315 18 I HA -0.085 4.085 4.170 0.000 0.000 0.248 18 I C 1.655 177.787 176.117 0.027 0.000 1.117 18 I CA 1.204 62.522 61.300 0.030 0.000 1.404 18 I CB -0.456 37.566 38.000 0.036 0.000 1.071 18 I HN 0.059 nan 8.210 nan 0.000 0.419 19 N N 0.061 118.772 118.700 0.019 0.000 2.459 19 N HA -0.095 4.645 4.740 0.000 0.000 0.181 19 N C 1.944 177.462 175.510 0.014 0.000 1.046 19 N CA 1.237 54.296 53.050 0.016 0.000 0.904 19 N CB -0.383 38.111 38.487 0.011 0.000 0.964 19 N HN 0.551 nan 8.380 nan 0.000 0.444 20 S N -0.052 115.655 115.700 0.011 0.000 2.527 20 S HA 0.068 4.538 4.470 0.000 0.000 0.222 20 S C 0.919 175.525 174.600 0.009 0.000 0.985 20 S CA -0.384 57.820 58.200 0.007 0.000 0.921 20 S CB -0.429 62.772 63.200 0.001 0.000 0.772 20 S HN 0.367 nan 8.310 nan 0.000 0.529 21 I N -1.242 119.338 120.570 0.017 0.000 2.822 21 I HA 0.672 4.842 4.170 0.000 0.000 0.312 21 I C -2.974 173.166 176.117 0.038 0.000 1.011 21 I CA -3.068 58.245 61.300 0.022 0.000 1.105 21 I CB 0.455 38.467 38.000 0.021 0.000 1.291 21 I HN -0.230 nan 8.210 nan 0.000 0.474 22 P HA 0.226 nan 4.420 nan 0.000 0.265 22 P C -0.390 176.949 177.300 0.065 0.000 1.193 22 P CA 0.043 63.173 63.100 0.051 0.000 0.765 22 P CB 0.350 32.084 31.700 0.057 0.000 0.823 23 I N 1.723 122.320 120.570 0.045 0.000 2.752 23 I HA 0.032 4.202 4.170 0.000 0.000 0.289 23 I C 0.923 177.067 176.117 0.045 0.000 1.197 23 I CA 1.085 62.410 61.300 0.041 0.000 1.432 23 I CB 0.036 38.049 38.000 0.022 0.000 1.359 23 I HN 0.340 nan 8.210 nan 0.000 0.571 24 S N 4.583 120.311 115.700 0.047 0.000 2.556 24 S HA 0.296 4.766 4.470 0.000 0.000 0.271 24 S C 0.250 174.827 174.600 -0.038 0.000 1.135 24 S CA -0.729 57.481 58.200 0.018 0.000 0.858 24 S CB 1.811 65.061 63.200 0.083 0.000 1.114 24 S HN 0.677 nan 8.310 nan 0.000 0.468 25 E N 1.004 121.144 120.200 -0.101 0.000 2.385 25 E HA 0.000 4.350 4.350 0.000 0.000 0.194 25 E C 0.134 176.605 176.600 -0.216 0.000 1.013 25 E CA 0.423 56.731 56.400 -0.154 0.000 0.866 25 E CB 0.172 29.765 29.700 -0.178 0.000 0.832 25 E HN 0.559 nan 8.360 nan 0.000 0.500 26 D N -0.485 119.743 120.400 -0.287 0.000 2.277 26 D HA -0.021 4.619 4.640 0.000 0.000 0.209 26 D C -0.159 175.882 176.300 -0.431 0.000 0.970 26 D CA 0.818 54.557 54.000 -0.435 0.000 0.874 26 D CB 0.318 40.638 40.800 -0.800 0.000 0.982 26 D HN 0.201 nan 8.370 nan 0.000 0.504 27 Y N 0.283 120.623 120.300 0.066 0.000 2.646 27 Y HA 0.267 4.817 4.550 0.000 0.000 0.334 27 Y C 0.743 176.670 175.900 0.045 0.000 1.004 27 Y CA -0.639 57.498 58.100 0.061 0.000 1.301 27 Y CB 1.297 39.785 38.460 0.047 0.000 1.093 27 Y HN -0.186 nan 8.280 nan 0.000 0.530 28 S N -0.404 115.388 115.700 0.153 0.000 2.666 28 S HA 0.373 4.843 4.470 0.000 0.000 0.239 28 S C -0.186 174.466 174.600 0.087 0.000 1.031 28 S CA -0.203 58.054 58.200 0.095 0.000 1.015 28 S CB 0.352 63.583 63.200 0.051 0.000 0.981 28 S HN 0.192 nan 8.310 nan 0.000 0.547 29 V N 1.312 121.288 119.914 0.103 0.000 2.841 29 V HA 0.871 4.991 4.120 0.000 0.000 0.310 29 V C -0.366 175.774 176.094 0.075 0.000 1.090 29 V CA -0.527 61.820 62.300 0.079 0.000 0.930 29 V CB 1.598 33.466 31.823 0.076 0.000 1.014 29 V HN 0.516 nan 8.190 nan 0.000 0.425 30 A N 2.328 125.181 122.820 0.055 0.000 2.384 30 A HA 0.980 5.300 4.320 0.000 0.000 0.312 30 A C -0.448 177.159 177.584 0.038 0.000 1.113 30 A CA -0.530 51.534 52.037 0.046 0.000 0.779 30 A CB 2.095 21.116 19.000 0.035 0.000 1.307 30 A HN 0.950 nan 8.150 nan 0.000 0.436 31 S N -0.804 114.918 115.700 0.036 0.000 2.564 31 S HA 0.818 5.288 4.470 0.000 0.000 0.274 31 S C -0.992 173.628 174.600 0.033 0.000 1.124 31 S CA 0.171 58.391 58.200 0.032 0.000 0.869 31 S CB 1.685 64.904 63.200 0.032 0.000 1.105 31 S HN 2.209 nan 8.310 nan 0.000 0.472 32 A N 1.587 124.425 122.820 0.029 0.000 2.455 32 A HA 0.936 5.256 4.320 0.000 0.000 0.300 32 A C -0.624 176.981 177.584 0.036 0.000 1.040 32 A CA -0.286 51.772 52.037 0.035 0.000 0.697 32 A CB 1.395 20.404 19.000 0.016 0.000 1.265 32 A HN 1.511 nan 8.150 nan 0.000 0.407 33 A N 1.015 123.875 122.820 0.067 0.000 2.413 33 A HA 0.801 5.121 4.320 0.000 0.000 0.307 33 A C -1.374 176.268 177.584 0.097 0.000 1.087 33 A CA -0.505 51.566 52.037 0.056 0.000 0.750 33 A CB 1.387 20.403 19.000 0.026 0.000 1.296 33 A HN 1.797 nan 8.150 nan 0.000 0.423 34 L N 1.813 123.071 121.223 0.058 0.000 2.322 34 L HA 0.699 5.039 4.340 0.000 0.000 0.281 34 L C 0.399 177.319 176.870 0.083 0.000 1.014 34 L CA 0.125 55.003 54.840 0.064 0.000 0.815 34 L CB 1.743 43.816 42.059 0.024 0.000 1.247 34 L HN 0.836 nan 8.230 nan 0.000 0.421 35 S N 1.756 117.542 115.700 0.143 0.000 2.687 35 S HA 0.358 4.828 4.470 0.000 0.000 0.283 35 S C 1.152 175.802 174.600 0.083 0.000 1.170 35 S CA -0.051 58.228 58.200 0.131 0.000 1.008 35 S CB 1.243 64.588 63.200 0.243 0.000 1.026 35 S HN 0.825 nan 8.310 nan 0.000 0.541 36 S N 0.235 115.977 115.700 0.069 0.000 2.419 36 S HA -0.189 4.281 4.470 0.000 0.000 0.235 36 S C 1.033 175.661 174.600 0.047 0.000 1.019 36 S CA 1.238 59.468 58.200 0.051 0.000 0.982 36 S CB -0.948 62.280 63.200 0.047 0.000 0.789 36 S HN 0.916 nan 8.310 nan 0.000 0.490 37 D N 0.278 120.715 120.400 0.062 0.000 2.340 37 D HA 0.284 4.924 4.640 0.000 0.000 0.220 37 D C 1.374 177.698 176.300 0.039 0.000 1.039 37 D CA 0.545 54.576 54.000 0.051 0.000 0.866 37 D CB -0.599 40.239 40.800 0.063 0.000 0.913 37 D HN 0.583 nan 8.370 nan 0.000 0.523 38 G N 0.020 108.842 108.800 0.037 0.000 2.175 38 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 38 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 38 G C 0.301 175.189 174.900 -0.020 0.000 0.982 38 G CA -0.162 44.944 45.100 0.010 0.000 0.641 38 G HN 0.451 nan 8.290 nan 0.000 0.527 39 R N -0.249 120.245 120.500 -0.009 0.000 2.531 39 R HA 0.690 5.030 4.340 0.000 0.000 0.273 39 R C 0.211 176.360 176.300 -0.252 0.000 1.070 39 R CA -0.253 55.750 56.100 -0.161 0.000 1.112 39 R CB 0.830 31.029 30.300 -0.169 0.000 1.049 39 R HN 0.289 nan 8.270 nan 0.000 0.508 40 I N 2.652 122.938 120.570 -0.473 0.000 2.474 40 I HA 0.361 4.531 4.170 0.000 0.000 0.294 40 I C -0.903 174.813 176.117 -0.669 0.000 1.005 40 I CA -0.601 60.486 61.300 -0.355 0.000 1.113 40 I CB 1.271 39.163 38.000 -0.181 0.000 1.289 40 I HN 0.345 nan 8.210 nan 0.000 0.436 41 F N 2.823 122.759 119.950 -0.022 0.000 2.551 41 F HA 0.583 5.110 4.527 0.000 0.000 0.316 41 F C 0.522 176.310 175.800 -0.020 0.000 1.089 41 F CA -0.605 57.383 58.000 -0.020 0.000 0.915 41 F CB 2.241 41.227 39.000 -0.023 0.000 1.186 41 F HN 0.391 nan 8.300 nan 0.000 0.456 42 T N -0.855 113.775 114.554 0.127 0.000 2.883 42 T HA 1.006 5.356 4.350 0.000 0.000 0.284 42 T C -0.296 174.444 174.700 0.068 0.000 1.041 42 T CA -0.809 61.334 62.100 0.070 0.000 1.007 42 T CB 1.985 70.868 68.868 0.025 0.000 1.220 42 T HN 1.136 nan 8.240 nan 0.000 0.552 43 G N -0.754 108.071 108.800 0.042 0.000 2.338 43 G HA2 0.544 4.504 3.960 0.000 0.000 0.295 43 G HA3 0.544 4.504 3.960 0.000 0.000 0.295 43 G C -1.234 173.685 174.900 0.031 0.000 1.461 43 G CA -0.183 44.935 45.100 0.031 0.000 0.817 43 G HN 1.710 nan 8.290 nan 0.000 0.556 44 V N -1.422 118.509 119.914 0.029 0.000 3.074 44 V HA 0.845 4.965 4.120 0.000 0.000 0.314 44 V C 0.065 176.218 176.094 0.097 0.000 1.117 44 V CA -0.972 61.365 62.300 0.061 0.000 1.014 44 V CB 1.847 33.703 31.823 0.054 0.000 1.057 44 V HN 1.229 nan 8.190 nan 0.000 0.438 45 N N 1.019 119.805 118.700 0.143 0.000 2.381 45 N HA 0.344 5.084 4.740 0.000 0.000 0.254 45 N C -0.778 174.895 175.510 0.273 0.000 1.264 45 N CA -0.278 52.868 53.050 0.161 0.000 0.942 45 N CB 1.715 40.289 38.487 0.145 0.000 1.190 45 N HN 0.674 nan 8.380 nan 0.000 0.495 46 V N 1.427 121.472 119.914 0.217 0.000 2.385 46 V HA 0.130 4.250 4.120 0.000 0.000 0.277 46 V C -0.989 175.203 176.094 0.163 0.000 1.012 46 V CA -0.840 61.618 62.300 0.263 0.000 0.832 46 V CB -0.110 31.835 31.823 0.204 0.000 1.028 46 V HN 0.647 nan 8.190 nan 0.000 0.436 47 Y N 4.745 125.068 120.300 0.038 0.000 2.442 47 Y HA 0.465 5.015 4.550 0.000 0.000 0.330 47 Y C 0.113 176.072 175.900 0.097 0.000 1.129 47 Y CA 0.499 58.619 58.100 0.034 0.000 1.365 47 Y CB 0.241 38.689 38.460 -0.021 0.000 1.233 47 Y HN 0.703 nan 8.280 nan 0.000 0.529 48 H N 6.841 125.659 119.070 -0.421 0.000 3.140 48 H HA 0.027 4.583 4.556 -0.000 0.000 0.336 48 H C -0.052 175.068 175.328 -0.347 0.000 1.142 48 H CA -0.474 55.458 56.048 -0.194 0.000 1.308 48 H CB 0.663 30.320 29.762 -0.174 0.000 1.970 48 H HN 0.706 nan 8.280 nan 0.000 0.521 49 F N 2.338 121.992 119.950 -0.494 0.000 2.307 49 F HA -0.118 4.409 4.527 -0.000 0.000 0.301 49 F C 1.767 177.505 175.800 -0.102 0.000 1.076 49 F CA 1.385 59.229 58.000 -0.260 0.000 1.383 49 F CB -0.637 38.244 39.000 -0.199 0.000 1.055 49 F HN 0.376 nan 8.300 nan 0.000 0.526 50 T N -2.824 111.353 114.554 -0.630 0.000 3.148 50 T HA 0.436 4.786 4.350 0.000 0.000 0.253 50 T C 1.346 175.951 174.700 -0.158 0.000 1.134 50 T CA 0.290 62.175 62.100 -0.358 0.000 1.051 50 T CB -0.402 68.245 68.868 -0.369 0.000 0.959 50 T HN 1.067 nan 8.240 nan 0.000 0.525 51 G N 0.505 109.213 108.800 -0.152 0.000 2.309 51 G HA2 0.107 4.067 3.960 0.000 0.000 0.183 51 G HA3 0.107 4.067 3.960 0.000 0.000 0.183 51 G C 0.255 175.086 174.900 -0.115 0.000 1.063 51 G CA -0.522 44.501 45.100 -0.127 0.000 0.768 51 G HN 0.867 nan 8.290 nan 0.000 0.490 52 G N 0.903 109.629 108.800 -0.124 0.000 2.391 52 G HA2 0.476 4.436 3.960 0.000 0.000 0.234 52 G HA3 0.476 4.436 3.960 0.000 0.000 0.234 52 G C -0.906 173.957 174.900 -0.062 0.000 1.284 52 G CA 0.069 45.126 45.100 -0.072 0.000 0.873 52 G HN 0.402 nan 8.290 nan 0.000 0.549 53 P HA 0.078 nan 4.420 nan 0.000 0.266 53 P C 0.326 177.636 177.300 0.017 0.000 1.195 53 P CA -0.302 62.794 63.100 -0.006 0.000 0.768 53 P CB 0.682 32.385 31.700 0.004 0.000 0.838 54 C N 2.046 121.356 119.300 0.016 0.000 2.563 54 C HA 0.298 4.758 4.460 0.000 0.000 0.358 54 C C 2.544 177.561 174.990 0.046 0.000 1.336 54 C CA 0.471 59.510 59.018 0.036 0.000 2.454 54 C CB -0.032 27.725 27.740 0.029 0.000 2.448 54 C HN 0.754 nan 8.230 nan 0.000 0.670 55 A N 0.643 123.497 122.820 0.057 0.000 1.948 55 A HA -0.185 4.135 4.320 0.000 0.000 0.220 55 A C 1.880 179.487 177.584 0.038 0.000 1.177 55 A CA 2.115 54.184 52.037 0.054 0.000 0.636 55 A CB -0.589 18.444 19.000 0.056 0.000 0.815 55 A HN 0.945 nan 8.150 nan 0.000 0.449 56 E N 0.093 120.312 120.200 0.032 0.000 2.118 56 E HA -0.143 4.207 4.350 0.000 0.000 0.195 56 E C 1.895 178.506 176.600 0.017 0.000 0.992 56 E CA 1.273 57.686 56.400 0.022 0.000 0.804 56 E CB -0.316 29.396 29.700 0.020 0.000 0.741 56 E HN 0.671 nan 8.360 nan 0.000 0.458 57 L N -0.140 121.095 121.223 0.020 0.000 2.109 57 L HA -0.105 4.235 4.340 0.000 0.000 0.207 57 L C 2.231 179.108 176.870 0.012 0.000 1.086 57 L CA 0.544 55.394 54.840 0.016 0.000 0.760 57 L CB -0.408 41.659 42.059 0.013 0.000 0.910 57 L HN 0.074 nan 8.230 nan 0.000 0.437 58 V N -0.461 119.464 119.914 0.018 0.000 2.407 58 V HA -0.219 3.901 4.120 0.000 0.000 0.248 58 V C 2.476 178.578 176.094 0.013 0.000 1.055 58 V CA 1.275 63.585 62.300 0.017 0.000 1.049 58 V CB -0.094 31.746 31.823 0.028 0.000 0.662 58 V HN 0.187 nan 8.190 nan 0.000 0.455 59 V N -0.173 119.752 119.914 0.018 0.000 2.343 59 V HA -0.238 3.882 4.120 0.000 0.000 0.247 59 V C 2.298 178.374 176.094 -0.029 0.000 1.051 59 V CA 1.823 64.136 62.300 0.022 0.000 1.036 59 V CB -0.467 31.376 31.823 0.032 0.000 0.654 59 V HN 0.448 nan 8.190 nan 0.000 0.451 60 L N 0.263 121.468 121.223 -0.030 0.000 2.083 60 L HA -0.108 4.232 4.340 0.000 0.000 0.209 60 L C 2.568 179.408 176.870 -0.051 0.000 1.083 60 L CA 1.848 56.666 54.840 -0.037 0.000 0.752 60 L CB -1.167 40.910 42.059 0.030 0.000 0.899 60 L HN 0.495 nan 8.230 nan 0.000 0.433 61 G N -1.091 107.687 108.800 -0.036 0.000 2.430 61 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 61 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 61 G C 1.581 176.442 174.900 -0.066 0.000 1.146 61 G CA 0.907 45.982 45.100 -0.041 0.000 0.793 61 G HN 0.253 nan 8.290 nan 0.000 0.537 62 T N 1.507 116.024 114.554 -0.063 0.000 2.812 62 T HA 0.101 4.451 4.350 0.000 0.000 0.264 62 T C 2.833 177.401 174.700 -0.219 0.000 1.042 62 T CA 1.260 63.332 62.100 -0.046 0.000 1.140 62 T CB -0.235 68.664 68.868 0.052 0.000 0.870 62 T HN 0.329 nan 8.240 nan 0.000 0.445 63 A N 1.559 124.108 122.820 -0.450 0.000 1.873 63 A HA 0.190 4.510 4.320 0.000 0.000 0.215 63 A C 2.637 179.886 177.584 -0.559 0.000 1.186 63 A CA 1.753 53.157 52.037 -1.054 0.000 0.616 63 A CB -1.112 17.395 19.000 -0.822 0.000 0.823 63 A HN 0.488 nan 8.150 nan 0.000 0.442 64 A N -0.174 122.484 122.820 -0.270 0.000 1.933 64 A HA 0.168 4.488 4.320 0.000 0.000 0.218 64 A C 2.417 179.931 177.584 -0.116 0.000 1.175 64 A CA 1.937 53.887 52.037 -0.144 0.000 0.628 64 A CB -0.887 18.068 19.000 -0.075 0.000 0.814 64 A HN 1.085 nan 8.150 nan 0.000 0.444 65 A N -0.715 122.040 122.820 -0.108 0.000 2.067 65 A HA 0.299 4.619 4.320 0.000 0.000 0.219 65 A C 2.011 179.574 177.584 -0.034 0.000 1.158 65 A CA 1.596 53.602 52.037 -0.053 0.000 0.661 65 A CB -0.496 18.487 19.000 -0.028 0.000 0.801 65 A HN 1.091 nan 8.150 nan 0.000 0.452 66 A N -1.812 120.966 122.820 -0.069 0.000 2.423 66 A HA 0.576 4.896 4.320 0.000 0.000 0.246 66 A C 1.189 178.769 177.584 -0.005 0.000 1.278 66 A CA 0.868 52.916 52.037 0.019 0.000 0.903 66 A CB -0.858 18.262 19.000 0.200 0.000 0.997 66 A HN 1.906 nan 8.150 nan 0.000 0.510 67 A N -1.347 121.438 122.820 -0.057 0.000 2.687 67 A HA -0.069 4.251 4.320 0.000 0.000 0.299 67 A C 1.549 179.115 177.584 -0.028 0.000 1.497 67 A CA 1.209 53.224 52.037 -0.037 0.000 0.751 67 A CB -1.959 17.039 19.000 -0.003 0.000 1.048 67 A HN 1.875 nan 8.150 nan 0.000 0.464 68 A N -0.724 122.027 122.820 -0.114 0.000 2.066 68 A HA 0.443 4.763 4.320 0.000 0.000 0.218 68 A C 2.576 180.161 177.584 0.003 0.000 1.157 68 A CA 1.952 53.949 52.037 -0.066 0.000 0.670 68 A CB -0.738 18.033 19.000 -0.382 0.000 0.804 68 A HN 2.947 nan 8.150 nan 0.000 0.453 69 G N -0.248 108.550 108.800 -0.003 0.000 2.512 69 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 69 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 69 G C -0.199 174.766 174.900 0.108 0.000 1.199 69 G CA -0.048 45.075 45.100 0.038 0.000 0.941 69 G HN 0.724 nan 8.290 nan 0.000 0.569 70 N N 0.537 119.303 118.700 0.111 0.000 2.483 70 N HA 0.409 5.149 4.740 0.000 0.000 0.264 70 N C 0.038 175.626 175.510 0.130 0.000 1.197 70 N CA -0.166 52.999 53.050 0.193 0.000 0.927 70 N CB 0.587 39.144 38.487 0.117 0.000 1.065 70 N HN 0.448 nan 8.380 nan 0.000 0.461 71 L N 1.549 122.820 121.223 0.080 0.000 2.309 71 L HA 0.264 4.604 4.340 0.000 0.000 0.282 71 L C 1.639 178.487 176.870 -0.037 0.000 1.036 71 L CA -0.409 54.360 54.840 -0.119 0.000 0.806 71 L CB 1.593 43.370 42.059 -0.469 0.000 1.220 71 L HN 0.718 nan 8.230 nan 0.000 0.429 72 T N -2.476 112.073 114.554 -0.008 0.000 3.015 72 T HA 0.101 4.451 4.350 0.000 0.000 0.250 72 T C 0.349 175.049 174.700 0.001 0.000 1.057 72 T CA -0.170 61.935 62.100 0.009 0.000 1.066 72 T CB 0.241 69.121 68.868 0.020 0.000 0.959 72 T HN 0.513 nan 8.240 nan 0.000 0.488 73 C N 0.072 119.367 119.300 -0.009 0.000 3.082 73 C HA 0.836 5.296 4.460 0.000 0.000 0.324 73 C C -1.643 173.340 174.990 -0.011 0.000 1.210 73 C CA -1.137 57.878 59.018 -0.005 0.000 1.366 73 C CB 1.079 28.821 27.740 0.003 0.000 1.756 73 C HN 0.689 nan 8.230 nan 0.000 0.485 74 I N 3.551 124.117 120.570 -0.007 0.000 3.006 74 I HA 0.852 5.022 4.170 0.000 0.000 0.306 74 I C -1.455 174.665 176.117 0.005 0.000 1.250 74 I CA -0.401 60.896 61.300 -0.004 0.000 0.996 74 I CB 2.100 40.089 38.000 -0.018 0.000 1.261 74 I HN 0.614 nan 8.210 nan 0.000 0.442 75 V N 5.124 125.044 119.914 0.010 0.000 3.120 75 V HA 0.932 5.052 4.120 0.000 0.000 0.303 75 V C -1.478 174.626 176.094 0.018 0.000 1.238 75 V CA -0.043 62.265 62.300 0.013 0.000 1.008 75 V CB 2.113 33.942 31.823 0.011 0.000 1.064 75 V HN 0.956 nan 8.190 nan 0.000 0.434 76 A N 5.807 128.639 122.820 0.020 0.000 2.371 76 A HA 0.925 5.245 4.320 0.000 0.000 0.311 76 A C -1.400 176.199 177.584 0.025 0.000 1.068 76 A CA -0.578 51.474 52.037 0.025 0.000 0.744 76 A CB 1.402 20.419 19.000 0.029 0.000 1.239 76 A HN 0.671 nan 8.150 nan 0.000 0.435 77 I N 2.183 122.769 120.570 0.027 0.000 2.466 77 I HA 0.429 4.599 4.170 0.000 0.000 0.289 77 I C 0.799 176.935 176.117 0.031 0.000 1.026 77 I CA -0.251 61.064 61.300 0.025 0.000 1.078 77 I CB 1.147 39.160 38.000 0.021 0.000 1.249 77 I HN 0.786 nan 8.210 nan 0.000 0.429 78 G N 4.998 113.816 108.800 0.030 0.000 2.507 78 G HA2 0.320 4.280 3.960 0.000 0.000 0.271 78 G HA3 0.320 4.280 3.960 0.000 0.000 0.271 78 G C 0.219 175.137 174.900 0.030 0.000 1.189 78 G CA -0.420 44.700 45.100 0.033 0.000 0.859 78 G HN 0.726 nan 8.290 nan 0.000 0.542 79 N N -0.722 117.998 118.700 0.034 0.000 2.294 79 N HA 0.040 4.780 4.740 0.000 0.000 0.248 79 N C 0.244 175.767 175.510 0.021 0.000 1.300 79 N CA 0.030 53.098 53.050 0.030 0.000 0.925 79 N CB 0.017 38.526 38.487 0.037 0.000 1.188 79 N HN 0.756 nan 8.380 nan 0.000 0.512 80 E N -1.607 118.604 120.200 0.018 0.000 2.360 80 E HA -0.273 4.077 4.350 0.000 0.000 0.238 80 E C -0.805 175.802 176.600 0.011 0.000 1.186 80 E CA 0.506 56.913 56.400 0.013 0.000 0.719 80 E CB -1.720 27.986 29.700 0.009 0.000 1.236 80 E HN 0.643 nan 8.360 nan 0.000 0.386 81 N N -1.098 117.610 118.700 0.013 0.000 2.721 81 N HA -0.249 4.491 4.740 0.000 0.000 0.249 81 N C 0.546 176.063 175.510 0.011 0.000 1.072 81 N CA 1.514 54.571 53.050 0.011 0.000 0.710 81 N CB -0.674 37.819 38.487 0.008 0.000 0.993 81 N HN 0.498 nan 8.380 nan 0.000 0.547 82 R N 0.355 120.863 120.500 0.014 0.000 2.236 82 R HA 0.096 4.436 4.340 0.000 0.000 0.208 82 R C 1.653 177.961 176.300 0.014 0.000 1.036 82 R CA 0.787 56.895 56.100 0.014 0.000 1.001 82 R CB 0.017 30.326 30.300 0.016 0.000 0.896 82 R HN 0.479 nan 8.270 nan 0.000 0.464 83 G N 1.454 110.263 108.800 0.014 0.000 2.598 83 G HA2 -0.309 3.651 3.960 0.000 0.000 0.244 83 G HA3 -0.309 3.651 3.960 0.000 0.000 0.244 83 G C -0.054 174.855 174.900 0.016 0.000 1.302 83 G CA -0.519 44.589 45.100 0.013 0.000 0.903 83 G HN 0.167 nan 8.290 nan 0.000 0.575 84 I N 0.868 121.446 120.570 0.014 0.000 2.683 84 I HA 0.261 4.431 4.170 0.000 0.000 0.286 84 I C 0.647 176.775 176.117 0.017 0.000 1.175 84 I CA 0.432 61.741 61.300 0.015 0.000 1.429 84 I CB 0.139 38.147 38.000 0.013 0.000 1.371 84 I HN 0.345 nan 8.210 nan 0.000 0.569 85 L N 5.882 127.118 121.223 0.020 0.000 2.362 85 L HA 0.367 4.707 4.340 0.000 0.000 0.275 85 L C 0.040 176.923 176.870 0.022 0.000 0.998 85 L CA -0.557 54.297 54.840 0.022 0.000 0.820 85 L CB 1.859 43.935 42.059 0.028 0.000 1.270 85 L HN 0.528 nan 8.230 nan 0.000 0.415 86 S N 3.534 119.247 115.700 0.021 0.000 2.562 86 S HA 0.201 4.671 4.470 0.000 0.000 0.281 86 S C -2.101 172.513 174.600 0.023 0.000 1.333 86 S CA -0.757 57.455 58.200 0.020 0.000 1.052 86 S CB 0.276 63.488 63.200 0.019 0.000 0.884 86 S HN 0.423 nan 8.310 nan 0.000 0.506 87 P HA 0.110 nan 4.420 nan 0.000 0.268 87 P C 0.348 177.663 177.300 0.025 0.000 1.205 87 P CA -0.470 62.645 63.100 0.025 0.000 0.771 87 P CB 0.011 31.725 31.700 0.023 0.000 0.858 88 C N 0.871 120.187 119.300 0.026 0.000 2.639 88 C HA 0.451 4.911 4.460 0.000 0.000 0.360 88 C C 2.399 177.403 174.990 0.023 0.000 1.351 88 C CA 0.382 59.415 59.018 0.024 0.000 2.408 88 C CB -0.651 27.104 27.740 0.024 0.000 2.517 88 C HN 0.754 nan 8.230 nan 0.000 0.696 89 G N 0.264 109.076 108.800 0.021 0.000 2.469 89 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 89 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 89 G C 1.774 176.688 174.900 0.023 0.000 1.150 89 G CA 1.069 46.182 45.100 0.022 0.000 0.763 89 G HN 0.973 nan 8.290 nan 0.000 0.561 90 R N -0.562 119.948 120.500 0.017 0.000 2.081 90 R HA -0.062 4.278 4.340 0.000 0.000 0.235 90 R C 2.594 178.908 176.300 0.024 0.000 1.131 90 R CA 1.640 57.751 56.100 0.017 0.000 0.960 90 R CB -0.641 29.663 30.300 0.006 0.000 0.856 90 R HN 0.362 nan 8.270 nan 0.000 0.436 91 C N 0.332 119.646 119.300 0.023 0.000 2.425 91 C HA -0.002 4.458 4.460 0.000 0.000 0.277 91 C C 2.577 177.588 174.990 0.034 0.000 1.280 91 C CA 0.679 59.713 59.018 0.028 0.000 1.744 91 C CB -0.946 26.810 27.740 0.026 0.000 1.989 91 C HN 0.533 nan 8.230 nan 0.000 0.491 92 R N 0.327 120.847 120.500 0.033 0.000 2.081 92 R HA -0.187 4.153 4.340 0.000 0.000 0.235 92 R C 2.249 178.575 176.300 0.044 0.000 1.131 92 R CA 1.595 57.717 56.100 0.036 0.000 0.960 92 R CB -0.389 29.931 30.300 0.034 0.000 0.856 92 R HN 0.477 nan 8.270 nan 0.000 0.436 93 Q N 0.692 120.521 119.800 0.048 0.000 2.046 93 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 93 Q C 2.006 178.038 176.000 0.054 0.000 0.975 93 Q CA 1.591 57.431 55.803 0.061 0.000 0.836 93 Q CB -0.075 28.707 28.738 0.074 0.000 0.896 93 Q HN 0.129 nan 8.270 nan 0.000 0.428 94 V N 0.474 120.417 119.914 0.047 0.000 2.295 94 V HA -0.253 3.867 4.120 0.000 0.000 0.246 94 V C 2.320 178.450 176.094 0.060 0.000 1.049 94 V CA 1.719 64.046 62.300 0.045 0.000 1.024 94 V CB -0.644 31.203 31.823 0.040 0.000 0.648 94 V HN 0.362 nan 8.190 nan 0.000 0.447 95 L N -0.748 120.517 121.223 0.069 0.000 2.046 95 L HA -0.194 4.146 4.340 0.000 0.000 0.208 95 L C 2.465 179.386 176.870 0.084 0.000 1.077 95 L CA 1.319 56.218 54.840 0.098 0.000 0.747 95 L CB -0.592 41.508 42.059 0.067 0.000 0.896 95 L HN 0.347 nan 8.230 nan 0.000 0.432 96 L N -0.221 121.033 121.223 0.052 0.000 2.017 96 L HA -0.215 4.125 4.340 0.000 0.000 0.208 96 L C 2.029 178.906 176.870 0.011 0.000 1.073 96 L CA 1.928 56.788 54.840 0.033 0.000 0.745 96 L CB -0.642 41.433 42.059 0.027 0.000 0.894 96 L HN 0.203 nan 8.230 nan 0.000 0.432 97 D N -0.786 119.618 120.400 0.005 0.000 2.183 97 D HA -0.086 4.554 4.640 0.000 0.000 0.203 97 D C 2.214 178.480 176.300 -0.057 0.000 0.969 97 D CA 1.394 55.379 54.000 -0.024 0.000 0.842 97 D CB 0.125 40.918 40.800 -0.013 0.000 0.957 97 D HN 0.399 nan 8.370 nan 0.000 0.484 98 L N -0.932 120.255 121.223 -0.061 0.000 2.408 98 L HA 0.090 4.430 4.340 0.000 0.000 0.215 98 L C 0.189 176.791 176.870 -0.447 0.000 1.081 98 L CA 0.458 55.174 54.840 -0.206 0.000 0.840 98 L CB 0.225 42.190 42.059 -0.157 0.000 1.002 98 L HN -0.047 nan 8.230 nan 0.000 0.468 99 H N -0.689 118.373 119.070 -0.013 0.000 2.514 99 H HA 0.144 4.700 4.556 0.000 0.000 0.226 99 H C -1.798 173.526 175.328 -0.006 0.000 1.421 99 H CA -1.172 54.870 56.048 -0.010 0.000 1.394 99 H CB 0.514 30.271 29.762 -0.009 0.000 1.701 99 H HN -0.098 nan 8.280 nan 0.000 0.515 100 P HA -0.145 nan 4.420 nan 0.000 0.220 100 P C 1.420 178.743 177.300 0.039 0.000 1.144 100 P CA 1.335 64.453 63.100 0.030 0.000 0.800 100 P CB 0.306 32.005 31.700 -0.002 0.000 0.772 101 G N -0.844 107.988 108.800 0.052 0.000 3.189 101 G HA2 0.140 4.100 3.960 0.000 0.000 0.225 101 G HA3 0.140 4.100 3.960 0.000 0.000 0.225 101 G C 0.549 175.478 174.900 0.048 0.000 1.159 101 G CA -0.276 44.850 45.100 0.043 0.000 0.763 101 G HN 0.285 nan 8.290 nan 0.000 0.549 102 I N 0.246 120.854 120.570 0.064 0.000 2.764 102 I HA 0.387 4.557 4.170 0.000 0.000 0.294 102 I C -0.279 175.854 176.117 0.027 0.000 1.045 102 I CA -0.527 60.798 61.300 0.042 0.000 1.340 102 I CB 1.041 39.064 38.000 0.037 0.000 1.436 102 I HN -0.114 nan 8.210 nan 0.000 0.567 103 K N 4.841 125.250 120.400 0.015 0.000 2.267 103 K HA 0.742 5.062 4.320 0.000 0.000 0.246 103 K C -1.309 175.297 176.600 0.010 0.000 0.954 103 K CA -0.859 55.437 56.287 0.014 0.000 0.824 103 K CB 2.007 34.514 32.500 0.012 0.000 1.167 103 K HN 0.626 nan 8.250 nan 0.000 0.431 104 A N 2.560 125.387 122.820 0.012 0.000 2.355 104 A HA 0.555 4.875 4.320 0.000 0.000 0.317 104 A C -0.583 177.007 177.584 0.011 0.000 1.094 104 A CA -0.790 51.254 52.037 0.011 0.000 0.764 104 A CB 0.473 19.482 19.000 0.014 0.000 1.230 104 A HN 0.698 nan 8.150 nan 0.000 0.448 105 I N 2.965 123.541 120.570 0.010 0.000 2.352 105 I HA 0.403 4.573 4.170 0.000 0.000 0.290 105 I C 0.084 176.208 176.117 0.012 0.000 1.036 105 I CA -0.177 61.129 61.300 0.010 0.000 1.336 105 I CB 0.989 38.994 38.000 0.009 0.000 1.407 105 I HN 0.564 nan 8.210 nan 0.000 0.497 106 V N 3.098 123.019 119.914 0.011 0.000 3.167 106 V HA 0.565 4.685 4.120 0.000 0.000 0.310 106 V C -0.661 175.440 176.094 0.011 0.000 1.207 106 V CA -1.220 61.087 62.300 0.012 0.000 1.059 106 V CB 2.005 33.836 31.823 0.013 0.000 1.079 106 V HN 0.547 nan 8.190 nan 0.000 0.446 107 K N 1.976 122.383 120.400 0.011 0.000 2.201 107 K HA 0.427 4.747 4.320 0.000 0.000 0.278 107 K C -0.749 175.857 176.600 0.009 0.000 1.027 107 K CA -0.490 55.803 56.287 0.009 0.000 0.909 107 K CB 0.985 33.491 32.500 0.010 0.000 1.062 107 K HN 0.994 nan 8.250 nan 0.000 0.465 108 D N 0.691 121.096 120.400 0.008 0.000 2.433 108 D HA -0.054 4.586 4.640 0.000 0.000 0.255 108 D C 0.876 177.180 176.300 0.007 0.000 1.226 108 D CA -0.544 53.461 54.000 0.008 0.000 1.015 108 D CB 0.507 41.311 40.800 0.007 0.000 1.091 108 D HN 0.385 nan 8.370 nan 0.000 0.527 109 S N -1.213 114.491 115.700 0.007 0.000 2.488 109 S HA -0.203 4.268 4.470 0.000 0.000 0.246 109 S C 0.592 175.196 174.600 0.006 0.000 0.992 109 S CA 1.026 59.230 58.200 0.007 0.000 0.963 109 S CB -0.383 62.821 63.200 0.006 0.000 0.754 109 S HN 0.526 nan 8.310 nan 0.000 0.519 110 D N 0.578 120.982 120.400 0.006 0.000 2.395 110 D HA 0.281 4.921 4.640 0.000 0.000 0.213 110 D C 1.356 177.659 176.300 0.005 0.000 1.110 110 D CA 0.580 54.583 54.000 0.005 0.000 0.835 110 D CB 0.345 41.148 40.800 0.005 0.000 0.965 110 D HN 0.565 nan 8.370 nan 0.000 0.505 111 G N 1.369 110.172 108.800 0.006 0.000 2.162 111 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 111 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 111 G C 0.298 175.202 174.900 0.006 0.000 0.976 111 G CA -0.056 45.048 45.100 0.006 0.000 0.655 111 G HN 0.177 nan 8.290 nan 0.000 0.533 112 Q N 0.252 120.056 119.800 0.006 0.000 2.241 112 Q HA 0.436 4.776 4.340 0.000 0.000 0.254 112 Q C -2.459 173.544 176.000 0.006 0.000 0.917 112 Q CA -2.092 53.714 55.803 0.006 0.000 0.919 112 Q CB 1.444 30.184 28.738 0.005 0.000 1.237 112 Q HN 0.179 nan 8.270 nan 0.000 0.434 113 P HA 0.057 nan 4.420 nan 0.000 0.268 113 P C -0.525 176.779 177.300 0.006 0.000 1.204 113 P CA 0.363 63.467 63.100 0.007 0.000 0.768 113 P CB 0.668 32.372 31.700 0.006 0.000 0.842 114 T N 1.636 116.194 114.554 0.007 0.000 2.982 114 T HA 0.637 4.987 4.350 0.000 0.000 0.321 114 T C -1.474 173.230 174.700 0.008 0.000 1.229 114 T CA -0.612 61.492 62.100 0.007 0.000 1.044 114 T CB 0.619 69.491 68.868 0.007 0.000 1.184 114 T HN 0.240 nan 8.240 nan 0.000 0.477 115 A N 3.661 126.486 122.820 0.008 0.000 2.289 115 A HA 0.725 5.045 4.320 0.000 0.000 0.298 115 A C -0.402 177.187 177.584 0.009 0.000 1.208 115 A CA -0.377 51.665 52.037 0.008 0.000 0.845 115 A CB 0.349 19.353 19.000 0.008 0.000 1.125 115 A HN 0.780 nan 8.150 nan 0.000 0.517 116 V N 2.105 122.025 119.914 0.011 0.000 2.680 116 V HA 0.631 4.751 4.120 0.000 0.000 0.309 116 V C 1.022 177.124 176.094 0.013 0.000 1.052 116 V CA -0.416 61.891 62.300 0.012 0.000 0.908 116 V CB 1.829 33.659 31.823 0.012 0.000 1.001 116 V HN 1.153 nan 8.190 nan 0.000 0.431 117 G N 1.648 110.456 108.800 0.014 0.000 2.380 117 G HA2 0.261 4.222 3.960 0.000 0.000 0.242 117 G HA3 0.261 4.222 3.960 0.000 0.000 0.242 117 G C 0.800 175.711 174.900 0.018 0.000 1.298 117 G CA -0.112 44.998 45.100 0.016 0.000 0.878 117 G HN 0.749 nan 8.290 nan 0.000 0.542 118 I N 1.663 122.246 120.570 0.022 0.000 2.248 118 I HA -0.178 3.992 4.170 0.000 0.000 0.248 118 I C 2.712 178.842 176.117 0.023 0.000 1.107 118 I CA 1.344 62.659 61.300 0.025 0.000 1.373 118 I CB -0.063 37.956 38.000 0.033 0.000 1.055 118 I HN 0.612 nan 8.210 nan 0.000 0.418 119 R N 0.133 120.644 120.500 0.019 0.000 2.152 119 R HA -0.156 4.184 4.340 0.000 0.000 0.232 119 R C 2.004 178.314 176.300 0.017 0.000 1.117 119 R CA 1.490 57.599 56.100 0.016 0.000 0.981 119 R CB -0.354 29.952 30.300 0.011 0.000 0.870 119 R HN 0.541 nan 8.270 nan 0.000 0.451 120 E N 0.489 120.698 120.200 0.016 0.000 2.268 120 E HA -0.125 4.225 4.350 0.000 0.000 0.195 120 E C 1.577 178.187 176.600 0.017 0.000 0.995 120 E CA 0.719 57.128 56.400 0.015 0.000 0.836 120 E CB 0.069 29.776 29.700 0.013 0.000 0.763 120 E HN 0.337 nan 8.360 nan 0.000 0.491 121 L N 0.297 121.531 121.223 0.019 0.000 2.558 121 L HA 0.087 4.427 4.340 0.000 0.000 0.225 121 L C 0.795 177.679 176.870 0.024 0.000 1.128 121 L CA 0.239 55.092 54.840 0.021 0.000 0.868 121 L CB 0.341 42.413 42.059 0.021 0.000 1.006 121 L HN 0.056 nan 8.230 nan 0.000 0.454 122 L N 0.842 122.080 121.223 0.025 0.000 2.594 122 L HA 0.347 4.687 4.340 0.000 0.000 0.245 122 L C -2.358 174.529 176.870 0.029 0.000 1.460 122 L CA -1.550 53.308 54.840 0.031 0.000 0.865 122 L CB 1.072 43.154 42.059 0.038 0.000 1.131 122 L HN -0.140 nan 8.230 nan 0.000 0.506 123 P HA 0.038 nan 4.420 nan 0.000 0.265 123 P C 0.459 177.775 177.300 0.027 0.000 1.193 123 P CA 0.542 63.655 63.100 0.022 0.000 0.765 123 P CB 0.643 32.354 31.700 0.019 0.000 0.823 124 S N 0.580 116.294 115.700 0.024 0.000 3.614 124 S HA -0.151 4.319 4.470 0.000 0.000 0.360 124 S C 0.949 175.576 174.600 0.045 0.000 1.023 124 S CA 0.623 58.841 58.200 0.029 0.000 1.114 124 S CB -1.899 61.318 63.200 0.029 0.000 0.907 124 S HN 0.934 nan 8.310 nan 0.000 0.470 125 G N 0.065 108.890 108.800 0.042 0.000 2.491 125 G HA2 0.350 4.310 3.960 0.000 0.000 0.238 125 G HA3 0.350 4.310 3.960 0.000 0.000 0.238 125 G C -0.175 174.774 174.900 0.082 0.000 1.277 125 G CA -0.283 44.855 45.100 0.064 0.000 0.851 125 G HN 0.449 nan 8.290 nan 0.000 0.573 126 Y N 0.000 120.301 120.300 0.002 0.000 2.660 126 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 126 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 126 Y CB 0.000 38.460 38.460 0.001 0.000 1.050 126 Y HN 0.000 nan 8.280 nan 0.000 0.758