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 3ccl_1_J DATA FIRST_RESID 4 DATA SEQUENCE AEFDADVIVD ARDCIMGRVA SQVAEQALDG ETVAVVNAER AVITGREEQI DATA SEQUENCE VEKYEKRVDI GNDNGYFYPK RPDGIFKRTI RGMLPHKKQR GREAFESVRV DATA SEQUENCE YLGNPYDEDG EVLDGTSLDR LSNIKFVTLG EISETLGANK TW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.616 177.584 0.053 0.000 1.274 4 A CA 0.000 52.054 52.037 0.029 0.000 0.836 4 A CB 0.000 19.022 19.000 0.037 0.000 0.831 5 E N 0.708 120.947 120.200 0.065 0.000 2.392 5 E HA 0.383 4.733 4.350 -0.000 0.000 0.264 5 E C -1.283 175.470 176.600 0.255 0.000 1.024 5 E CA 0.290 56.752 56.400 0.104 0.000 0.903 5 E CB 0.937 30.680 29.700 0.072 0.000 0.963 5 E HN 0.470 nan 8.360 nan 0.000 0.432 6 F N 3.261 123.272 119.950 0.102 0.000 2.716 6 F HA 0.097 4.624 4.527 -0.000 0.000 0.354 6 F C -0.536 175.372 175.800 0.180 0.000 1.168 6 F CA -1.081 57.015 58.000 0.160 0.000 1.045 6 F CB 1.030 40.191 39.000 0.268 0.000 1.311 6 F HN 0.279 nan 8.300 nan 0.000 0.477 7 D N 5.124 125.420 120.400 -0.172 0.000 2.541 7 D HA 0.191 4.831 4.640 -0.000 0.000 0.231 7 D C -0.122 175.948 176.300 -0.384 0.000 1.163 7 D CA 0.299 54.182 54.000 -0.194 0.000 1.077 7 D CB 0.350 41.066 40.800 -0.139 0.000 1.110 7 D HN 0.552 nan 8.370 nan 0.000 0.499 8 A N 2.936 125.544 122.820 -0.354 0.000 2.366 8 A HA 0.151 4.471 4.320 -0.000 0.000 0.272 8 A C 1.046 178.483 177.584 -0.244 0.000 1.135 8 A CA -0.538 51.285 52.037 -0.356 0.000 0.804 8 A CB 0.682 19.544 19.000 -0.229 0.000 1.064 8 A HN 0.350 nan 8.150 nan 0.000 0.499 9 D N 0.937 121.223 120.400 -0.191 0.000 2.149 9 D HA 0.024 4.664 4.640 -0.000 0.000 0.201 9 D C 0.390 176.617 176.300 -0.123 0.000 0.972 9 D CA 1.462 55.382 54.000 -0.134 0.000 0.835 9 D CB -0.009 40.732 40.800 -0.098 0.000 0.966 9 D HN 0.269 nan 8.370 nan 0.000 0.476 10 V N 1.255 121.100 119.914 -0.114 0.000 2.680 10 V HA 0.409 4.529 4.120 -0.000 0.000 0.309 10 V C -0.113 175.912 176.094 -0.114 0.000 1.052 10 V CA -0.748 61.496 62.300 -0.095 0.000 0.908 10 V CB 2.719 34.513 31.823 -0.050 0.000 1.001 10 V HN -0.092 nan 8.190 nan 0.000 0.431 11 I N 4.107 124.599 120.570 -0.129 0.000 2.439 11 I HA 0.469 4.639 4.170 -0.000 0.000 0.285 11 I C -0.742 175.334 176.117 -0.068 0.000 1.021 11 I CA -0.702 60.515 61.300 -0.139 0.000 1.091 11 I CB 1.998 39.839 38.000 -0.264 0.000 1.242 11 I HN 0.287 nan 8.210 nan 0.000 0.439 12 V N 4.169 124.062 119.914 -0.035 0.000 2.532 12 V HA 0.273 4.393 4.120 -0.000 0.000 0.295 12 V C -0.374 175.708 176.094 -0.020 0.000 1.041 12 V CA -0.521 61.764 62.300 -0.026 0.000 0.926 12 V CB 2.048 33.856 31.823 -0.025 0.000 0.992 12 V HN 0.637 nan 8.190 nan 0.000 0.457 13 D N 2.891 123.286 120.400 -0.008 0.000 2.412 13 D HA 0.547 5.187 4.640 -0.000 0.000 0.224 13 D C 0.693 177.000 176.300 0.013 0.000 1.093 13 D CA -0.025 53.976 54.000 0.003 0.000 0.850 13 D CB 1.736 42.540 40.800 0.007 0.000 1.046 13 D HN 0.595 nan 8.370 nan 0.000 0.507 14 A N 4.648 127.475 122.820 0.012 0.000 2.119 14 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 14 A C 1.459 179.084 177.584 0.070 0.000 1.152 14 A CA 0.021 52.098 52.037 0.067 0.000 0.708 14 A CB -0.261 18.791 19.000 0.087 0.000 0.805 14 A HN 0.583 nan 8.150 nan 0.000 0.460 15 R N 0.987 121.511 120.500 0.040 0.000 2.501 15 R HA -0.061 4.279 4.340 -0.000 0.000 0.319 15 R C -0.751 175.559 176.300 0.016 0.000 0.913 15 R CA 0.860 56.980 56.100 0.032 0.000 1.104 15 R CB -0.288 30.029 30.300 0.028 0.000 0.901 15 R HN 0.381 nan 8.270 nan 0.000 0.407 16 D N 1.541 121.942 120.400 0.003 0.000 2.945 16 D HA -0.177 4.463 4.640 -0.000 0.000 0.225 16 D C -0.989 175.275 176.300 -0.061 0.000 1.158 16 D CA 1.062 55.030 54.000 -0.053 0.000 0.805 16 D CB -1.483 39.280 40.800 -0.061 0.000 1.098 16 D HN 0.430 nan 8.370 nan 0.000 0.426 17 C N 0.499 119.793 119.300 -0.009 0.000 2.382 17 C HA 0.542 5.002 4.460 -0.000 0.000 0.327 17 C C 1.191 176.186 174.990 0.009 0.000 1.250 17 C CA -1.047 57.975 59.018 0.006 0.000 1.707 17 C CB 0.863 28.634 27.740 0.052 0.000 2.272 17 C HN 0.200 nan 8.230 nan 0.000 0.506 18 I N 4.488 125.049 120.570 -0.015 0.000 2.680 18 I HA -0.090 4.080 4.170 -0.000 0.000 0.286 18 I C 1.773 177.877 176.117 -0.021 0.000 1.144 18 I CA 0.370 61.655 61.300 -0.025 0.000 1.370 18 I CB 0.166 38.151 38.000 -0.025 0.000 1.420 18 I HN 0.863 nan 8.210 nan 0.000 0.540 19 M N 5.470 125.018 119.600 -0.086 0.000 2.204 19 M HA -0.269 4.211 4.480 -0.000 0.000 0.255 19 M C 2.084 178.243 176.300 -0.235 0.000 1.073 19 M CA 2.811 57.938 55.300 -0.289 0.000 1.084 19 M CB -0.483 31.820 32.600 -0.496 0.000 1.289 19 M HN 0.762 nan 8.290 nan 0.000 0.419 20 G N -0.147 108.566 108.800 -0.145 0.000 2.446 20 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 20 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 20 G C 1.481 176.376 174.900 -0.008 0.000 1.168 20 G CA 1.115 46.172 45.100 -0.072 0.000 0.771 20 G HN 0.559 nan 8.290 nan 0.000 0.551 21 R N -0.300 120.203 120.500 0.005 0.000 2.096 21 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 21 R C 2.646 178.983 176.300 0.062 0.000 1.127 21 R CA 1.092 57.209 56.100 0.028 0.000 0.968 21 R CB -0.432 29.880 30.300 0.019 0.000 0.861 21 R HN 0.335 nan 8.270 nan 0.000 0.440 22 V N 0.899 120.873 119.914 0.099 0.000 2.270 22 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 22 V C 2.479 178.695 176.094 0.203 0.000 1.043 22 V CA 1.896 64.300 62.300 0.172 0.000 1.014 22 V CB -0.777 31.238 31.823 0.320 0.000 0.645 22 V HN 0.383 nan 8.190 nan 0.000 0.447 23 A N -0.276 122.686 122.820 0.236 0.000 1.892 23 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 23 A C 2.576 180.245 177.584 0.142 0.000 1.188 23 A CA 2.519 54.700 52.037 0.239 0.000 0.631 23 A CB -0.968 18.116 19.000 0.140 0.000 0.822 23 A HN 0.506 nan 8.150 nan 0.000 0.447 24 S N -1.006 114.750 115.700 0.092 0.000 2.383 24 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 24 S C 2.127 176.768 174.600 0.069 0.000 1.030 24 S CA 1.814 60.054 58.200 0.068 0.000 1.002 24 S CB -0.350 62.878 63.200 0.046 0.000 0.829 24 S HN 0.697 nan 8.310 nan 0.000 0.467 25 Q N -0.211 119.633 119.800 0.074 0.000 2.137 25 Q HA 0.029 4.369 4.340 -0.000 0.000 0.198 25 Q C 2.286 178.327 176.000 0.069 0.000 0.960 25 Q CA 1.336 57.177 55.803 0.062 0.000 0.847 25 Q CB -0.112 28.658 28.738 0.055 0.000 0.915 25 Q HN 0.465 nan 8.270 nan 0.000 0.448 26 V N 1.002 120.971 119.914 0.092 0.000 2.490 26 V HA -0.251 3.869 4.120 -0.000 0.000 0.250 26 V C 2.188 178.339 176.094 0.095 0.000 1.061 26 V CA 1.790 64.144 62.300 0.089 0.000 1.064 26 V CB -0.846 31.041 31.823 0.106 0.000 0.670 26 V HN 0.350 nan 8.190 nan 0.000 0.461 27 A N 0.360 123.244 122.820 0.107 0.000 1.872 27 A HA -0.209 4.111 4.320 -0.000 0.000 0.214 27 A C 2.211 179.844 177.584 0.082 0.000 1.187 27 A CA 1.742 53.844 52.037 0.108 0.000 0.614 27 A CB -0.527 18.536 19.000 0.106 0.000 0.826 27 A HN 0.547 nan 8.150 nan 0.000 0.442 28 E N 0.311 120.550 120.200 0.066 0.000 2.097 28 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 28 E C 2.058 178.686 176.600 0.046 0.000 1.000 28 E CA 2.248 58.678 56.400 0.050 0.000 0.804 28 E CB -0.351 29.375 29.700 0.042 0.000 0.740 28 E HN 0.730 nan 8.360 nan 0.000 0.454 29 Q N -0.593 119.235 119.800 0.047 0.000 2.083 29 Q HA -0.007 4.333 4.340 -0.000 0.000 0.198 29 Q C 2.305 178.330 176.000 0.042 0.000 0.969 29 Q CA 1.156 56.981 55.803 0.037 0.000 0.838 29 Q CB -0.215 28.541 28.738 0.031 0.000 0.900 29 Q HN 0.426 nan 8.270 nan 0.000 0.436 30 A N 1.048 123.904 122.820 0.060 0.000 1.940 30 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 30 A C 2.035 179.658 177.584 0.065 0.000 1.176 30 A CA 1.174 53.253 52.037 0.070 0.000 0.631 30 A CB -0.670 18.392 19.000 0.103 0.000 0.814 30 A HN 0.297 nan 8.150 nan 0.000 0.446 31 L N -0.713 120.548 121.223 0.064 0.000 2.217 31 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 31 L C 1.072 177.966 176.870 0.039 0.000 1.107 31 L CA 0.899 55.772 54.840 0.055 0.000 0.783 31 L CB -0.286 41.805 42.059 0.053 0.000 0.919 31 L HN 0.270 nan 8.230 nan 0.000 0.442 32 D N -0.070 120.349 120.400 0.033 0.000 2.324 32 D HA 0.078 4.718 4.640 -0.000 0.000 0.235 32 D C 1.491 177.800 176.300 0.016 0.000 1.095 32 D CA 0.930 54.943 54.000 0.022 0.000 0.871 32 D CB 0.524 41.335 40.800 0.018 0.000 0.906 32 D HN 0.392 nan 8.370 nan 0.000 0.522 33 G N 0.633 109.445 108.800 0.021 0.000 2.175 33 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 33 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 33 G C 0.277 175.178 174.900 0.002 0.000 0.982 33 G CA -0.328 44.779 45.100 0.012 0.000 0.641 33 G HN 0.197 nan 8.290 nan 0.000 0.527 34 E N 0.721 120.924 120.200 0.005 0.000 2.349 34 E HA 0.500 4.850 4.350 -0.000 0.000 0.262 34 E C -0.093 176.501 176.600 -0.009 0.000 1.088 34 E CA 0.171 56.566 56.400 -0.009 0.000 0.899 34 E CB 0.914 30.612 29.700 -0.003 0.000 1.044 34 E HN 0.150 nan 8.360 nan 0.000 0.420 35 T N 1.474 115.999 114.554 -0.048 0.000 2.947 35 T HA 0.346 4.696 4.350 -0.000 0.000 0.337 35 T C 0.077 174.751 174.700 -0.043 0.000 1.139 35 T CA -0.526 61.528 62.100 -0.077 0.000 0.992 35 T CB 0.431 69.155 68.868 -0.239 0.000 1.043 35 T HN 0.073 nan 8.240 nan 0.000 0.498 36 V N 1.942 121.898 119.914 0.069 0.000 2.837 36 V HA 0.878 4.998 4.120 -0.000 0.000 0.310 36 V C 0.255 176.491 176.094 0.237 0.000 1.059 36 V CA -1.004 61.351 62.300 0.091 0.000 1.004 36 V CB 1.527 33.388 31.823 0.063 0.000 1.045 36 V HN 0.951 nan 8.190 nan 0.000 0.465 37 A N 2.836 125.763 122.820 0.179 0.000 2.499 37 A HA 0.684 5.004 4.320 -0.000 0.000 0.280 37 A C -0.975 176.694 177.584 0.141 0.000 1.135 37 A CA -0.407 51.811 52.037 0.301 0.000 0.744 37 A CB 1.206 20.498 19.000 0.487 0.000 1.213 37 A HN 0.588 nan 8.150 nan 0.000 0.434 38 V N 3.047 122.972 119.914 0.019 0.000 2.461 38 V HA 0.371 4.491 4.120 -0.000 0.000 0.275 38 V C 0.195 176.275 176.094 -0.025 0.000 1.047 38 V CA -0.157 62.055 62.300 -0.145 0.000 0.955 38 V CB 1.204 32.709 31.823 -0.529 0.000 0.988 38 V HN 0.631 nan 8.190 nan 0.000 0.471 39 V N 5.015 124.928 119.914 -0.002 0.000 2.815 39 V HA 0.529 4.649 4.120 -0.000 0.000 0.314 39 V C 0.393 176.490 176.094 0.006 0.000 1.064 39 V CA -0.765 61.573 62.300 0.063 0.000 0.952 39 V CB 1.888 33.773 31.823 0.103 0.000 1.020 39 V HN 1.021 nan 8.190 nan 0.000 0.439 40 N N 1.938 120.652 118.700 0.023 0.000 2.754 40 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 40 N C 1.104 176.605 175.510 -0.015 0.000 1.093 40 N CA 0.902 53.958 53.050 0.010 0.000 0.699 40 N CB -0.965 37.536 38.487 0.024 0.000 1.016 40 N HN 0.926 nan 8.380 nan 0.000 0.552 41 A N 0.780 123.571 122.820 -0.049 0.000 1.978 41 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 41 A C 2.098 179.648 177.584 -0.057 0.000 1.170 41 A CA 1.870 53.894 52.037 -0.022 0.000 0.636 41 A CB -0.184 18.778 19.000 -0.063 0.000 0.810 41 A HN 0.608 nan 8.150 nan 0.000 0.448 42 E N 0.507 120.585 120.200 -0.204 0.000 2.153 42 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 42 E C 1.600 178.113 176.600 -0.145 0.000 0.988 42 E CA 1.242 57.415 56.400 -0.379 0.000 0.811 42 E CB -0.450 28.811 29.700 -0.733 0.000 0.746 42 E HN 0.661 nan 8.360 nan 0.000 0.466 43 R N 0.873 121.348 120.500 -0.042 0.000 2.310 43 R HA 0.292 4.632 4.340 -0.000 0.000 0.202 43 R C 0.875 177.203 176.300 0.047 0.000 0.933 43 R CA 0.269 56.385 56.100 0.026 0.000 1.054 43 R CB 0.217 30.543 30.300 0.044 0.000 0.985 43 R HN 0.159 nan 8.270 nan 0.000 0.489 44 A N 0.808 123.665 122.820 0.062 0.000 2.366 44 A HA 0.318 4.638 4.320 -0.000 0.000 0.250 44 A C -0.011 177.605 177.584 0.054 0.000 1.099 44 A CA 0.001 52.102 52.037 0.108 0.000 0.794 44 A CB 0.724 19.876 19.000 0.254 0.000 1.056 44 A HN 0.059 nan 8.150 nan 0.000 0.499 45 V N 0.368 120.299 119.914 0.029 0.000 3.049 45 V HA 0.630 4.750 4.120 -0.000 0.000 0.309 45 V C -1.006 175.089 176.094 0.001 0.000 1.148 45 V CA -0.442 61.875 62.300 0.028 0.000 0.990 45 V CB 1.988 33.796 31.823 -0.025 0.000 1.039 45 V HN 0.922 nan 8.190 nan 0.000 0.430 46 I N 3.725 124.325 120.570 0.050 0.000 2.529 46 I HA 0.514 4.684 4.170 -0.000 0.000 0.284 46 I C 0.221 176.403 176.117 0.108 0.000 1.088 46 I CA -0.192 61.130 61.300 0.037 0.000 1.062 46 I CB 2.066 40.063 38.000 -0.005 0.000 1.218 46 I HN 0.819 nan 8.210 nan 0.000 0.442 47 T N 3.299 117.913 114.554 0.099 0.000 2.791 47 T HA 0.637 4.987 4.350 -0.000 0.000 0.323 47 T C 0.545 175.307 174.700 0.104 0.000 1.082 47 T CA 0.620 62.802 62.100 0.137 0.000 1.084 47 T CB 1.059 69.977 68.868 0.083 0.000 0.992 47 T HN 1.828 nan 8.240 nan 0.000 0.547 48 G N 0.519 109.381 108.800 0.102 0.000 2.462 48 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.685 48 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.685 48 G C -0.672 174.254 174.900 0.043 0.000 1.295 48 G CA -0.611 44.527 45.100 0.063 0.000 0.941 48 G HN 0.934 nan 8.290 nan 0.000 0.554 49 R N 0.618 121.134 120.500 0.026 0.000 2.291 49 R HA 0.270 4.610 4.340 -0.000 0.000 0.333 49 R C 1.582 177.885 176.300 0.006 0.000 1.082 49 R CA 0.674 56.779 56.100 0.008 0.000 0.948 49 R CB 0.152 30.456 30.300 0.007 0.000 1.009 49 R HN 0.770 nan 8.270 nan 0.000 0.460 50 E N 2.995 123.187 120.200 -0.013 0.000 2.136 50 E HA -0.328 4.022 4.350 -0.000 0.000 0.202 50 E C 0.598 177.198 176.600 0.001 0.000 1.019 50 E CA 2.165 58.556 56.400 -0.015 0.000 0.819 50 E CB 0.263 29.937 29.700 -0.044 0.000 0.739 50 E HN 0.687 nan 8.360 nan 0.000 0.458 51 E N 0.090 120.289 120.200 -0.002 0.000 2.058 51 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 51 E C 2.024 178.632 176.600 0.014 0.000 0.997 51 E CA 1.975 58.377 56.400 0.004 0.000 0.801 51 E CB -0.241 29.458 29.700 -0.002 0.000 0.746 51 E HN 0.499 nan 8.360 nan 0.000 0.450 52 Q N 0.325 120.134 119.800 0.016 0.000 2.137 52 Q HA -0.017 4.323 4.340 -0.000 0.000 0.198 52 Q C 1.991 178.018 176.000 0.045 0.000 0.960 52 Q CA 1.235 57.050 55.803 0.020 0.000 0.847 52 Q CB -0.482 28.263 28.738 0.012 0.000 0.915 52 Q HN 0.309 nan 8.270 nan 0.000 0.448 53 I N 0.413 121.021 120.570 0.065 0.000 2.127 53 I HA -0.275 3.895 4.170 -0.000 0.000 0.241 53 I C 2.112 178.347 176.117 0.197 0.000 1.075 53 I CA 1.235 62.614 61.300 0.132 0.000 1.334 53 I CB -0.345 37.711 38.000 0.093 0.000 1.040 53 I HN 0.139 nan 8.210 nan 0.000 0.405 54 V N 0.674 120.651 119.914 0.106 0.000 2.332 54 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 54 V C 2.384 178.540 176.094 0.104 0.000 1.055 54 V CA 1.915 64.276 62.300 0.101 0.000 1.038 54 V CB -0.708 31.141 31.823 0.043 0.000 0.651 54 V HN 0.441 nan 8.190 nan 0.000 0.450 55 E N -0.032 120.202 120.200 0.057 0.000 2.070 55 E HA -0.313 4.037 4.350 -0.000 0.000 0.197 55 E C 2.325 178.921 176.600 -0.006 0.000 1.004 55 E CA 1.687 58.098 56.400 0.019 0.000 0.805 55 E CB -0.215 29.485 29.700 0.000 0.000 0.744 55 E HN 0.543 nan 8.360 nan 0.000 0.451 56 K N 0.186 120.580 120.400 -0.010 0.000 2.063 56 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 56 K C 1.936 178.402 176.600 -0.224 0.000 1.048 56 K CA 1.463 57.676 56.287 -0.124 0.000 0.928 56 K CB -0.133 32.279 32.500 -0.146 0.000 0.713 56 K HN 0.126 nan 8.250 nan 0.000 0.442 57 Y N 0.944 121.177 120.300 -0.112 0.000 2.373 57 Y HA -0.047 4.503 4.550 -0.000 0.000 0.293 57 Y C 2.000 177.823 175.900 -0.128 0.000 1.129 57 Y CA 1.063 59.076 58.100 -0.145 0.000 1.226 57 Y CB 0.174 38.611 38.460 -0.039 0.000 1.000 57 Y HN 0.195 nan 8.280 nan 0.000 0.549 58 E N -0.255 119.978 120.200 0.055 0.000 2.216 58 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 58 E C 1.888 178.465 176.600 -0.039 0.000 0.988 58 E CA 0.660 57.074 56.400 0.024 0.000 0.834 58 E CB 0.071 29.789 29.700 0.030 0.000 0.772 58 E HN 0.135 nan 8.360 nan 0.000 0.479 59 K N 1.469 121.814 120.400 -0.093 0.000 2.062 59 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 59 K C 1.831 178.318 176.600 -0.189 0.000 1.051 59 K CA 1.091 57.301 56.287 -0.129 0.000 0.941 59 K CB 0.038 32.452 32.500 -0.144 0.000 0.719 59 K HN -0.081 nan 8.250 nan 0.000 0.440 60 R N -0.314 120.014 120.500 -0.286 0.000 2.152 60 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 60 R C 2.030 178.234 176.300 -0.160 0.000 1.117 60 R CA 1.184 57.056 56.100 -0.380 0.000 0.981 60 R CB -0.221 29.584 30.300 -0.826 0.000 0.870 60 R HN 0.024 nan 8.270 nan 0.000 0.451 61 V N 1.046 120.914 119.914 -0.076 0.000 2.488 61 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 61 V C 1.420 177.540 176.094 0.044 0.000 1.046 61 V CA 1.663 64.002 62.300 0.064 0.000 1.053 61 V CB -0.252 31.627 31.823 0.092 0.000 0.679 61 V HN 0.227 nan 8.190 nan 0.000 0.458 62 D N 0.141 120.534 120.400 -0.011 0.000 2.149 62 D HA 0.025 4.665 4.640 -0.000 0.000 0.201 62 D C 0.998 177.280 176.300 -0.030 0.000 0.972 62 D CA 0.584 54.575 54.000 -0.014 0.000 0.835 62 D CB -0.117 40.665 40.800 -0.031 0.000 0.966 62 D HN 0.330 nan 8.370 nan 0.000 0.476 63 I N 0.648 121.161 120.570 -0.095 0.000 2.815 63 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 63 I C 1.253 177.344 176.117 -0.044 0.000 1.209 63 I CA 0.697 61.905 61.300 -0.153 0.000 1.431 63 I CB 0.472 38.237 38.000 -0.392 0.000 1.351 63 I HN 0.068 nan 8.210 nan 0.000 0.585 64 G N 3.969 112.760 108.800 -0.014 0.000 2.341 64 G HA2 0.369 4.329 3.960 -0.000 0.000 0.293 64 G HA3 0.369 4.329 3.960 -0.000 0.000 0.293 64 G C -1.712 173.224 174.900 0.061 0.000 1.298 64 G CA -0.294 44.859 45.100 0.088 0.000 0.868 64 G HN 0.890 nan 8.290 nan 0.000 0.540 65 N N -2.402 116.348 118.700 0.083 0.000 3.337 65 N HA 0.190 4.930 4.740 -0.000 0.000 0.344 65 N C -0.038 175.511 175.510 0.065 0.000 1.370 65 N CA 0.139 53.224 53.050 0.059 0.000 0.852 65 N CB -0.214 38.300 38.487 0.046 0.000 1.925 65 N HN 0.305 nan 8.380 nan 0.000 0.419 66 D N -0.522 119.909 120.400 0.051 0.000 2.178 66 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 66 D C 1.002 177.334 176.300 0.053 0.000 0.974 66 D CA 0.862 54.890 54.000 0.047 0.000 0.841 66 D CB -0.211 40.610 40.800 0.034 0.000 0.953 66 D HN 0.523 nan 8.370 nan 0.000 0.478 67 N N 0.539 119.275 118.700 0.060 0.000 2.188 67 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 67 N C 0.702 176.264 175.510 0.085 0.000 1.018 67 N CA 1.403 54.492 53.050 0.065 0.000 0.858 67 N CB 0.601 39.129 38.487 0.067 0.000 0.989 67 N HN 0.178 nan 8.380 nan 0.000 0.426 68 G N -0.074 108.794 108.800 0.113 0.000 2.785 68 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.686 68 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.686 68 G C -1.367 173.662 174.900 0.215 0.000 1.155 68 G CA -0.225 44.966 45.100 0.151 0.000 0.760 68 G HN 0.417 nan 8.290 nan 0.000 0.624 69 Y N 2.487 122.854 120.300 0.112 0.000 2.490 69 Y HA 0.511 5.061 4.550 -0.000 0.000 0.346 69 Y C 0.378 176.368 175.900 0.149 0.000 1.023 69 Y CA -1.378 56.788 58.100 0.111 0.000 1.142 69 Y CB 0.162 38.659 38.460 0.060 0.000 1.126 69 Y HN 0.992 nan 8.280 nan 0.000 0.647 70 F N 4.596 124.536 119.950 -0.017 0.000 2.538 70 F HA 0.196 4.723 4.527 -0.000 0.000 0.382 70 F C -1.428 174.367 175.800 -0.009 0.000 1.069 70 F CA 0.107 58.114 58.000 0.010 0.000 1.138 70 F CB -0.089 38.894 39.000 -0.029 0.000 1.068 70 F HN 0.381 nan 8.300 nan 0.000 0.556 71 Y N 9.164 129.069 120.300 -0.660 0.000 2.341 71 Y HA 0.498 5.048 4.550 -0.000 0.000 0.338 71 Y C -2.236 173.247 175.900 -0.696 0.000 0.965 71 Y CA -2.879 54.839 58.100 -0.636 0.000 1.108 71 Y CB 1.067 39.448 38.460 -0.132 0.000 1.180 71 Y HN 0.538 nan 8.280 nan 0.000 0.458 72 P HA 0.135 nan 4.420 nan 0.000 0.269 72 P C -0.910 176.230 177.300 -0.266 0.000 1.215 72 P CA 0.012 62.720 63.100 -0.652 0.000 0.780 72 P CB 1.718 33.084 31.700 -0.557 0.000 0.898 73 K N 0.630 120.998 120.400 -0.053 0.000 2.424 73 K HA 0.143 4.463 4.320 -0.000 0.000 0.198 73 K C 0.925 177.554 176.600 0.048 0.000 1.190 73 K CA -0.157 56.168 56.287 0.064 0.000 0.935 73 K CB 0.287 32.850 32.500 0.105 0.000 1.087 73 K HN 0.341 nan 8.250 nan 0.000 0.524 74 R N 2.547 123.067 120.500 0.033 0.000 2.643 74 R HA 0.043 4.383 4.340 -0.000 0.000 0.270 74 R C -1.882 174.354 176.300 -0.106 0.000 1.061 74 R CA -1.074 55.030 56.100 0.007 0.000 1.107 74 R CB -0.016 30.312 30.300 0.047 0.000 0.999 74 R HN 0.016 nan 8.270 nan 0.000 0.460 75 P HA -0.174 nan 4.420 nan 0.000 0.225 75 P C 0.517 177.745 177.300 -0.120 0.000 1.148 75 P CA 0.986 63.944 63.100 -0.236 0.000 0.779 75 P CB 0.306 31.733 31.700 -0.455 0.000 0.780 76 D N 0.764 121.084 120.400 -0.133 0.000 2.095 76 D HA -0.127 4.513 4.640 -0.000 0.000 0.192 76 D C 2.383 178.652 176.300 -0.052 0.000 0.990 76 D CA 1.995 55.938 54.000 -0.094 0.000 0.836 76 D CB -1.046 39.707 40.800 -0.079 0.000 0.979 76 D HN 0.103 nan 8.370 nan 0.000 0.447 77 G N 0.779 109.549 108.800 -0.051 0.000 2.422 77 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 77 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 77 G C 1.753 176.607 174.900 -0.078 0.000 1.140 77 G CA 0.324 45.393 45.100 -0.052 0.000 0.775 77 G HN 0.240 nan 8.290 nan 0.000 0.545 78 I N 0.144 120.665 120.570 -0.082 0.000 2.151 78 I HA -0.171 3.999 4.170 -0.000 0.000 0.243 78 I C 2.440 178.585 176.117 0.047 0.000 1.080 78 I CA 1.249 62.522 61.300 -0.045 0.000 1.339 78 I CB -1.152 36.844 38.000 -0.008 0.000 1.039 78 I HN 0.199 nan 8.210 nan 0.000 0.409 79 F N 1.480 121.402 119.950 -0.048 0.000 2.146 79 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 79 F C 2.669 178.470 175.800 0.001 0.000 1.096 79 F CA 1.516 59.504 58.000 -0.020 0.000 1.275 79 F CB 0.021 38.993 39.000 -0.046 0.000 1.008 79 F HN -0.069 nan 8.300 nan 0.000 0.480 80 K N 0.726 121.273 120.400 0.246 0.000 2.057 80 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 80 K C 2.056 178.808 176.600 0.252 0.000 1.049 80 K CA 1.354 57.757 56.287 0.194 0.000 0.931 80 K CB -0.293 32.240 32.500 0.055 0.000 0.714 80 K HN 0.000 nan 8.250 nan 0.000 0.440 81 R N -0.068 120.497 120.500 0.107 0.000 2.092 81 R HA -0.015 4.325 4.340 -0.000 0.000 0.231 81 R C 1.774 178.085 176.300 0.018 0.000 1.119 81 R CA 2.255 58.359 56.100 0.007 0.000 0.970 81 R CB -0.985 29.235 30.300 -0.134 0.000 0.864 81 R HN 0.259 nan 8.270 nan 0.000 0.440 82 T N 0.797 115.388 114.554 0.063 0.000 2.788 82 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 82 T C 1.806 176.548 174.700 0.069 0.000 1.044 82 T CA 1.653 63.777 62.100 0.039 0.000 1.139 82 T CB -0.179 68.662 68.868 -0.044 0.000 0.867 82 T HN 0.177 nan 8.240 nan 0.000 0.454 83 I N 0.463 121.135 120.570 0.170 0.000 2.252 83 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 83 I C 2.843 179.035 176.117 0.126 0.000 1.102 83 I CA 1.058 62.484 61.300 0.211 0.000 1.385 83 I CB -0.328 37.865 38.000 0.321 0.000 1.064 83 I HN 0.096 nan 8.210 nan 0.000 0.414 84 R N 1.097 121.609 120.500 0.020 0.000 2.096 84 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 84 R C 2.230 178.365 176.300 -0.274 0.000 1.127 84 R CA 1.503 57.342 56.100 -0.435 0.000 0.968 84 R CB -0.453 29.311 30.300 -0.893 0.000 0.861 84 R HN 0.430 nan 8.270 nan 0.000 0.440 85 G N -0.126 108.592 108.800 -0.138 0.000 2.559 85 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 85 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 85 G C 1.080 175.977 174.900 -0.004 0.000 1.126 85 G CA 0.319 45.383 45.100 -0.061 0.000 0.778 85 G HN 0.282 nan 8.290 nan 0.000 0.543 86 M N 0.030 119.637 119.600 0.012 0.000 2.475 86 M HA 0.442 4.922 4.480 -0.000 0.000 0.283 86 M C -0.469 175.861 176.300 0.051 0.000 1.165 86 M CA 0.204 55.527 55.300 0.038 0.000 0.976 86 M CB 0.677 33.309 32.600 0.053 0.000 1.428 86 M HN -0.072 nan 8.290 nan 0.000 0.495 87 L N 0.751 122.001 121.223 0.045 0.000 2.388 87 L HA 0.501 4.841 4.340 -0.000 0.000 0.264 87 L C -2.140 174.786 176.870 0.094 0.000 0.998 87 L CA -1.738 53.142 54.840 0.067 0.000 0.817 87 L CB 2.557 44.664 42.059 0.080 0.000 1.338 87 L HN -0.148 nan 8.230 nan 0.000 0.414 88 P HA 0.056 nan 4.420 nan 0.000 0.220 88 P C 0.405 177.683 177.300 -0.038 0.000 1.806 88 P CA -0.172 62.928 63.100 0.001 0.000 0.976 88 P CB -0.398 31.299 31.700 -0.005 0.000 1.952 89 H N 0.843 119.858 119.070 -0.092 0.000 2.566 89 H HA -0.010 4.546 4.556 -0.000 0.000 0.285 89 H C 0.540 175.832 175.328 -0.060 0.000 1.041 89 H CA 0.583 56.561 56.048 -0.116 0.000 1.207 89 H CB -0.065 29.502 29.762 -0.325 0.000 1.353 89 H HN 0.183 nan 8.280 nan 0.000 0.604 90 K N 0.961 121.108 120.400 -0.422 0.000 2.334 90 K HA 0.141 4.461 4.320 -0.000 0.000 0.195 90 K C 0.550 177.079 176.600 -0.118 0.000 1.045 90 K CA 0.009 56.127 56.287 -0.283 0.000 1.004 90 K CB 0.914 33.219 32.500 -0.324 0.000 0.837 90 K HN 0.307 nan 8.250 nan 0.000 0.510 91 K N 1.716 122.064 120.400 -0.086 0.000 2.144 91 K HA 0.082 4.402 4.320 -0.000 0.000 0.270 91 K C 1.144 177.744 176.600 -0.001 0.000 1.005 91 K CA -0.151 56.115 56.287 -0.035 0.000 0.932 91 K CB 1.423 33.907 32.500 -0.027 0.000 1.021 91 K HN -0.021 nan 8.250 nan 0.000 0.462 92 Q N 3.262 123.067 119.800 0.008 0.000 2.062 92 Q HA -0.293 4.047 4.340 -0.000 0.000 0.209 92 Q C 2.017 178.039 176.000 0.037 0.000 0.996 92 Q CA 1.913 57.731 55.803 0.024 0.000 0.859 92 Q CB -0.003 28.745 28.738 0.018 0.000 0.920 92 Q HN 0.587 nan 8.270 nan 0.000 0.415 93 R N -0.582 119.936 120.500 0.030 0.000 2.105 93 R HA -0.122 4.218 4.340 -0.000 0.000 0.239 93 R C 2.145 178.479 176.300 0.057 0.000 1.135 93 R CA 1.667 57.789 56.100 0.038 0.000 0.967 93 R CB -0.596 29.721 30.300 0.028 0.000 0.861 93 R HN 0.393 nan 8.270 nan 0.000 0.442 94 G N 0.374 109.207 108.800 0.054 0.000 2.430 94 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 94 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 94 G C 1.546 176.525 174.900 0.132 0.000 1.146 94 G CA 0.259 45.406 45.100 0.079 0.000 0.793 94 G HN 0.308 nan 8.290 nan 0.000 0.537 95 R N 0.539 121.111 120.500 0.120 0.000 2.090 95 R HA 0.009 4.349 4.340 -0.000 0.000 0.228 95 R C 2.308 178.722 176.300 0.190 0.000 1.110 95 R CA 1.327 57.535 56.100 0.180 0.000 0.973 95 R CB -0.202 30.174 30.300 0.126 0.000 0.869 95 R HN 0.416 nan 8.270 nan 0.000 0.440 96 E N 0.161 120.436 120.200 0.126 0.000 2.077 96 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 96 E C 1.968 178.641 176.600 0.121 0.000 0.989 96 E CA 1.300 57.763 56.400 0.104 0.000 0.800 96 E CB -0.125 29.618 29.700 0.072 0.000 0.746 96 E HN 0.445 nan 8.360 nan 0.000 0.452 97 A N 1.125 124.026 122.820 0.135 0.000 1.877 97 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 97 A C 2.016 179.717 177.584 0.195 0.000 1.186 97 A CA 1.280 53.402 52.037 0.142 0.000 0.620 97 A CB -0.787 18.294 19.000 0.135 0.000 0.822 97 A HN 0.323 nan 8.150 nan 0.000 0.443 98 F N 1.124 121.114 119.950 0.068 0.000 2.095 98 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 98 F C 2.134 177.966 175.800 0.054 0.000 1.104 98 F CA 2.136 60.172 58.000 0.059 0.000 1.232 98 F CB -0.432 38.606 39.000 0.064 0.000 0.987 98 F HN 0.378 nan 8.300 nan 0.000 0.475 99 E N -0.614 119.603 120.200 0.028 0.000 2.409 99 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 99 E C 1.557 178.161 176.600 0.008 0.000 1.024 99 E CA 0.950 57.301 56.400 -0.081 0.000 0.861 99 E CB -0.299 29.419 29.700 0.031 0.000 0.788 99 E HN 0.426 nan 8.360 nan 0.000 0.521 100 S N -0.165 115.586 115.700 0.086 0.000 2.622 100 S HA 0.228 4.698 4.470 -0.000 0.000 0.236 100 S C 0.178 174.955 174.600 0.295 0.000 0.956 100 S CA -0.556 57.770 58.200 0.209 0.000 0.971 100 S CB 0.372 63.639 63.200 0.112 0.000 0.782 100 S HN -0.127 nan 8.310 nan 0.000 0.468 101 V N 1.444 121.431 119.914 0.122 0.000 2.735 101 V HA 0.626 4.746 4.120 -0.000 0.000 0.310 101 V C -0.377 175.587 176.094 -0.218 0.000 1.061 101 V CA -0.785 61.548 62.300 0.055 0.000 0.913 101 V CB 1.997 33.812 31.823 -0.012 0.000 1.005 101 V HN 0.379 nan 8.190 nan 0.000 0.428 102 R N 2.358 122.709 120.500 -0.249 0.000 2.548 102 R HA 0.682 5.022 4.340 -0.000 0.000 0.280 102 R C -1.700 174.283 176.300 -0.528 0.000 1.061 102 R CA -0.632 55.112 56.100 -0.592 0.000 0.915 102 R CB 2.602 32.247 30.300 -1.092 0.000 1.210 102 R HN 0.497 nan 8.270 nan 0.000 0.442 103 V N 3.396 122.956 119.914 -0.590 0.000 2.539 103 V HA 0.489 4.609 4.120 -0.000 0.000 0.292 103 V C -0.869 174.855 176.094 -0.617 0.000 1.045 103 V CA -0.464 61.557 62.300 -0.465 0.000 0.945 103 V CB 1.197 32.825 31.823 -0.326 0.000 0.993 103 V HN 0.585 nan 8.190 nan 0.000 0.464 104 Y N 2.773 122.988 120.300 -0.142 0.000 2.512 104 Y HA 0.577 5.127 4.550 -0.000 0.000 0.348 104 Y C -0.131 175.715 175.900 -0.091 0.000 0.990 104 Y CA -0.878 57.161 58.100 -0.101 0.000 1.033 104 Y CB 1.833 40.254 38.460 -0.066 0.000 1.259 104 Y HN 0.380 nan 8.280 nan 0.000 0.461 105 L N 2.951 124.238 121.223 0.106 0.000 2.290 105 L HA 0.531 4.871 4.340 -0.000 0.000 0.284 105 L C 0.860 177.781 176.870 0.084 0.000 1.078 105 L CA 0.287 55.153 54.840 0.044 0.000 0.815 105 L CB 0.346 42.450 42.059 0.075 0.000 1.162 105 L HN 1.019 nan 8.230 nan 0.000 0.435 106 G N 3.966 112.803 108.800 0.061 0.000 2.539 106 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.256 106 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.256 106 G C -0.383 174.545 174.900 0.046 0.000 1.233 106 G CA 0.057 45.194 45.100 0.062 0.000 0.936 106 G HN 0.791 nan 8.290 nan 0.000 0.571 107 N N 0.905 119.615 118.700 0.017 0.000 2.558 107 N HA 0.539 5.279 4.740 -0.000 0.000 0.285 107 N C -1.143 174.312 175.510 -0.091 0.000 1.112 107 N CA -1.052 51.994 53.050 -0.006 0.000 0.857 107 N CB 1.784 40.294 38.487 0.038 0.000 1.376 107 N HN 0.411 nan 8.380 nan 0.000 0.526 108 P HA -0.014 nan 4.420 nan 0.000 0.236 108 P C -0.453 176.588 177.300 -0.432 0.000 1.177 108 P CA 0.573 63.430 63.100 -0.405 0.000 0.773 108 P CB 0.247 31.542 31.700 -0.674 0.000 0.878 109 Y N 0.504 120.713 120.300 -0.151 0.000 2.334 109 Y HA 0.119 4.669 4.550 -0.000 0.000 0.325 109 Y C 1.902 177.763 175.900 -0.065 0.000 1.308 109 Y CA -0.548 57.490 58.100 -0.104 0.000 1.389 109 Y CB 0.568 38.968 38.460 -0.099 0.000 1.328 109 Y HN -0.256 nan 8.280 nan 0.000 0.532 110 D N -0.248 120.238 120.400 0.142 0.000 2.216 110 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 110 D C -0.090 176.243 176.300 0.055 0.000 0.960 110 D CA 0.762 54.801 54.000 0.065 0.000 0.861 110 D CB -0.009 40.818 40.800 0.045 0.000 0.985 110 D HN 0.611 nan 8.370 nan 0.000 0.493 111 E N 1.311 121.545 120.200 0.056 0.000 2.398 111 E HA 0.080 4.430 4.350 -0.000 0.000 0.263 111 E C -0.662 175.948 176.600 0.016 0.000 1.046 111 E CA 0.029 56.434 56.400 0.009 0.000 0.908 111 E CB 0.635 30.307 29.700 -0.045 0.000 0.963 111 E HN 0.021 nan 8.360 nan 0.000 0.431 112 D N 0.598 120.999 120.400 0.001 0.000 2.255 112 D HA 0.251 4.891 4.640 -0.000 0.000 0.249 112 D C 0.181 176.474 176.300 -0.012 0.000 1.078 112 D CA -0.041 53.962 54.000 0.005 0.000 0.896 112 D CB 1.159 41.961 40.800 0.003 0.000 1.194 112 D HN 0.429 nan 8.370 nan 0.000 0.429 113 G N 0.755 109.551 108.800 -0.006 0.000 2.667 113 G HA2 0.319 4.279 3.960 -0.000 0.000 0.250 113 G HA3 0.319 4.279 3.960 -0.000 0.000 0.250 113 G C -0.404 174.485 174.900 -0.020 0.000 1.212 113 G CA -0.547 44.540 45.100 -0.022 0.000 0.874 113 G HN 0.595 nan 8.290 nan 0.000 0.561 114 E N -0.836 119.349 120.200 -0.025 0.000 2.179 114 E HA 0.445 4.795 4.350 -0.000 0.000 0.275 114 E C -0.950 175.645 176.600 -0.008 0.000 0.945 114 E CA -0.927 55.463 56.400 -0.018 0.000 0.792 114 E CB 1.965 31.650 29.700 -0.024 0.000 1.125 114 E HN 0.113 nan 8.360 nan 0.000 0.397 115 V N 5.067 124.979 119.914 -0.003 0.000 2.427 115 V HA 0.092 4.212 4.120 -0.000 0.000 0.268 115 V C 0.349 176.446 176.094 0.004 0.000 1.046 115 V CA -0.382 61.920 62.300 0.003 0.000 0.970 115 V CB 0.109 31.933 31.823 0.002 0.000 1.001 115 V HN 0.620 nan 8.190 nan 0.000 0.476 116 L N 4.429 125.659 121.223 0.011 0.000 2.426 116 L HA 0.269 4.609 4.340 -0.000 0.000 0.271 116 L C 0.482 177.359 176.870 0.012 0.000 1.169 116 L CA -0.449 54.399 54.840 0.013 0.000 0.836 116 L CB 0.189 42.263 42.059 0.025 0.000 1.112 116 L HN 0.525 nan 8.230 nan 0.000 0.465 117 D N 1.950 122.355 120.400 0.009 0.000 2.443 117 D HA 0.181 4.821 4.640 -0.000 0.000 0.239 117 D C 1.136 177.441 176.300 0.009 0.000 1.136 117 D CA 1.289 55.293 54.000 0.007 0.000 0.879 117 D CB 1.215 42.018 40.800 0.005 0.000 1.195 117 D HN 0.813 nan 8.370 nan 0.000 0.443 118 G N 1.782 110.585 108.800 0.004 0.000 2.234 118 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.260 118 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.260 118 G C 1.155 176.056 174.900 0.003 0.000 0.987 118 G CA 1.098 46.200 45.100 0.003 0.000 0.625 118 G HN 0.648 nan 8.290 nan 0.000 0.532 119 T N -1.832 112.727 114.554 0.008 0.000 3.081 119 T HA 0.488 4.838 4.350 -0.000 0.000 0.255 119 T C 1.248 175.945 174.700 -0.004 0.000 1.113 119 T CA 1.204 63.311 62.100 0.012 0.000 1.082 119 T CB 0.264 69.153 68.868 0.035 0.000 0.939 119 T HN 0.415 nan 8.240 nan 0.000 0.506 120 S N 1.405 117.096 115.700 -0.014 0.000 2.580 120 S HA 0.588 5.058 4.470 -0.000 0.000 0.274 120 S C -0.579 173.986 174.600 -0.058 0.000 1.329 120 S CA -0.744 57.436 58.200 -0.033 0.000 1.036 120 S CB 0.906 64.090 63.200 -0.027 0.000 0.919 120 S HN 0.474 nan 8.310 nan 0.000 0.515 121 L N 3.041 124.205 121.223 -0.098 0.000 2.341 121 L HA 0.506 4.846 4.340 -0.000 0.000 0.278 121 L C -0.774 176.008 176.870 -0.146 0.000 1.005 121 L CA -0.476 54.275 54.840 -0.149 0.000 0.818 121 L CB 1.637 43.538 42.059 -0.265 0.000 1.259 121 L HN 0.438 nan 8.230 nan 0.000 0.418 122 D N 3.770 124.105 120.400 -0.108 0.000 2.393 122 D HA 0.183 4.823 4.640 -0.000 0.000 0.232 122 D C 1.107 177.359 176.300 -0.080 0.000 1.192 122 D CA 0.090 54.046 54.000 -0.073 0.000 0.882 122 D CB 0.760 41.538 40.800 -0.037 0.000 1.038 122 D HN 0.562 nan 8.370 nan 0.000 0.499 123 R N 2.514 122.962 120.500 -0.085 0.000 2.127 123 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 123 R C 1.782 178.114 176.300 0.054 0.000 1.134 123 R CA 0.935 57.020 56.100 -0.025 0.000 0.975 123 R CB 0.049 30.364 30.300 0.026 0.000 0.865 123 R HN 0.520 nan 8.270 nan 0.000 0.447 124 L N -0.472 120.768 121.223 0.028 0.000 2.291 124 L HA -0.074 4.266 4.340 -0.000 0.000 0.214 124 L C 1.642 178.535 176.870 0.038 0.000 1.120 124 L CA 0.900 55.762 54.840 0.037 0.000 0.799 124 L CB 0.006 42.078 42.059 0.022 0.000 0.925 124 L HN 0.049 nan 8.230 nan 0.000 0.446 125 S N -1.296 114.421 115.700 0.028 0.000 2.540 125 S HA 0.176 4.646 4.470 -0.000 0.000 0.218 125 S C 0.365 174.995 174.600 0.050 0.000 0.977 125 S CA -0.211 58.006 58.200 0.029 0.000 0.918 125 S CB 0.109 63.316 63.200 0.011 0.000 0.806 125 S HN 0.329 nan 8.310 nan 0.000 0.496 126 N N 0.706 119.456 118.700 0.083 0.000 2.260 126 N HA 0.410 5.150 4.740 -0.000 0.000 0.293 126 N C -0.332 175.371 175.510 0.321 0.000 1.058 126 N CA -0.273 52.873 53.050 0.161 0.000 0.824 126 N CB 2.314 40.867 38.487 0.111 0.000 1.551 126 N HN 0.078 nan 8.380 nan 0.000 0.475 127 I N 0.458 121.177 120.570 0.248 0.000 4.471 127 I HA 0.174 4.344 4.170 -0.000 0.000 0.326 127 I C -0.326 175.793 176.117 0.003 0.000 1.300 127 I CA 0.249 61.630 61.300 0.135 0.000 1.237 127 I CB 0.508 38.540 38.000 0.054 0.000 1.195 127 I HN 0.176 nan 8.210 nan 0.000 0.427 128 K N 3.027 123.494 120.400 0.112 0.000 2.231 128 K HA 0.378 4.698 4.320 -0.000 0.000 0.255 128 K C -1.222 175.481 176.600 0.172 0.000 1.108 128 K CA -0.234 56.081 56.287 0.047 0.000 0.997 128 K CB 0.341 32.873 32.500 0.053 0.000 1.549 128 K HN 0.208 nan 8.250 nan 0.000 0.419 129 F N -1.750 118.201 119.950 0.002 0.000 2.817 129 F HA 0.648 5.175 4.527 -0.000 0.000 0.317 129 F C -1.538 174.258 175.800 -0.006 0.000 1.168 129 F CA -1.322 56.677 58.000 -0.002 0.000 0.911 129 F CB 0.857 39.856 39.000 -0.001 0.000 1.337 129 F HN -0.107 nan 8.300 nan 0.000 0.464 130 V N 0.115 120.143 119.914 0.190 0.000 3.114 130 V HA 0.641 4.761 4.120 -0.000 0.000 0.308 130 V C -0.704 175.488 176.094 0.163 0.000 1.168 130 V CA -0.769 61.564 62.300 0.055 0.000 1.015 130 V CB 2.143 33.958 31.823 -0.014 0.000 1.050 130 V HN 0.989 nan 8.190 nan 0.000 0.433 131 T N 2.350 116.964 114.554 0.099 0.000 2.875 131 T HA 0.449 4.799 4.350 -0.000 0.000 0.284 131 T C 1.254 175.951 174.700 -0.004 0.000 0.995 131 T CA -0.349 61.802 62.100 0.086 0.000 1.060 131 T CB 1.190 70.123 68.868 0.108 0.000 0.967 131 T HN 0.511 nan 8.240 nan 0.000 0.476 132 L N 2.387 123.581 121.223 -0.048 0.000 2.043 132 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 132 L C 2.797 179.590 176.870 -0.129 0.000 1.075 132 L CA 1.778 56.544 54.840 -0.124 0.000 0.752 132 L CB -0.822 41.159 42.059 -0.130 0.000 0.891 132 L HN 0.884 nan 8.230 nan 0.000 0.432 133 G N -0.416 108.310 108.800 -0.123 0.000 2.442 133 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 133 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 133 G C 1.385 176.412 174.900 0.213 0.000 1.141 133 G CA 0.710 45.808 45.100 -0.004 0.000 0.763 133 G HN 0.467 nan 8.290 nan 0.000 0.554 134 E N 0.000 120.270 120.200 0.117 0.000 2.106 134 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 134 E C 2.492 179.124 176.600 0.053 0.000 0.984 134 E CA 0.511 56.966 56.400 0.092 0.000 0.806 134 E CB -0.117 29.608 29.700 0.042 0.000 0.750 134 E HN 0.485 nan 8.360 nan 0.000 0.458 135 I N 1.080 121.645 120.570 -0.008 0.000 2.202 135 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 135 I C 2.320 178.443 176.117 0.010 0.000 1.091 135 I CA 0.864 62.130 61.300 -0.057 0.000 1.368 135 I CB -0.198 37.671 38.000 -0.218 0.000 1.058 135 I HN 0.010 nan 8.210 nan 0.000 0.410 136 S N 0.336 116.062 115.700 0.044 0.000 2.382 136 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 136 S C 1.821 176.545 174.600 0.206 0.000 1.027 136 S CA 1.256 59.535 58.200 0.131 0.000 0.991 136 S CB -0.309 62.976 63.200 0.143 0.000 0.823 136 S HN 0.465 nan 8.310 nan 0.000 0.469 137 E N 0.648 120.986 120.200 0.230 0.000 2.072 137 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 137 E C 2.099 178.756 176.600 0.094 0.000 0.985 137 E CA 1.382 57.880 56.400 0.162 0.000 0.801 137 E CB -0.258 29.526 29.700 0.141 0.000 0.750 137 E HN 0.397 nan 8.360 nan 0.000 0.452 138 T N 1.523 116.124 114.554 0.078 0.000 2.821 138 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 138 T C 1.856 176.593 174.700 0.061 0.000 1.046 138 T CA 0.669 62.801 62.100 0.053 0.000 1.139 138 T CB -0.090 68.800 68.868 0.037 0.000 0.871 138 T HN 0.092 nan 8.240 nan 0.000 0.454 139 L N 0.218 121.488 121.223 0.078 0.000 2.456 139 L HA 0.098 4.438 4.340 -0.000 0.000 0.224 139 L C 2.092 179.014 176.870 0.087 0.000 1.148 139 L CA 0.876 55.770 54.840 0.090 0.000 0.825 139 L CB -0.467 41.661 42.059 0.115 0.000 0.937 139 L HN 0.560 nan 8.230 nan 0.000 0.450 140 G N -0.940 107.911 108.800 0.084 0.000 2.184 140 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.206 140 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.206 140 G C 0.420 175.371 174.900 0.084 0.000 0.995 140 G CA -0.159 44.985 45.100 0.072 0.000 0.651 140 G HN 0.480 nan 8.290 nan 0.000 0.511 141 A N 0.105 122.999 122.820 0.124 0.000 2.520 141 A HA 0.450 4.770 4.320 -0.000 0.000 0.235 141 A C 0.636 178.286 177.584 0.111 0.000 1.065 141 A CA 0.699 52.829 52.037 0.156 0.000 0.764 141 A CB 0.103 19.255 19.000 0.254 0.000 1.002 141 A HN 0.665 nan 8.150 nan 0.000 0.502 142 N N 1.345 120.094 118.700 0.081 0.000 2.401 142 N HA 0.038 4.778 4.740 -0.000 0.000 0.255 142 N C -0.175 175.252 175.510 -0.138 0.000 1.110 142 N CA -0.163 52.878 53.050 -0.015 0.000 0.949 142 N CB 0.267 38.755 38.487 0.002 0.000 1.110 142 N HN 0.601 nan 8.380 nan 0.000 0.490 143 K N 3.405 123.576 120.400 -0.382 0.000 2.250 143 K HA -0.056 4.264 4.320 -0.000 0.000 0.277 143 K C 0.978 177.153 176.600 -0.708 0.000 1.091 143 K CA 0.219 55.899 56.287 -1.011 0.000 1.046 143 K CB 0.298 32.237 32.500 -0.933 0.000 0.982 143 K HN 0.527 nan 8.250 nan 0.000 0.429 144 T N 3.604 117.868 114.554 -0.484 0.000 3.051 144 T HA 0.058 4.408 4.350 -0.000 0.000 0.255 144 T C 0.359 175.046 174.700 -0.021 0.000 1.085 144 T CA -0.078 61.955 62.100 -0.112 0.000 1.109 144 T CB 0.058 68.982 68.868 0.094 0.000 0.921 144 T HN 0.623 nan 8.240 nan 0.000 0.488 145 W N 0.000 121.310 121.300 0.016 0.000 2.388 145 W HA 0.000 4.660 4.660 0.000 0.000 0.303 145 W CA 0.000 57.356 57.345 0.018 0.000 1.226 145 W CB 0.000 29.475 29.460 0.024 0.000 1.126 145 W HN 0.000 nan 8.180 nan 0.000 0.535