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 1o1l_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 H N 4.978 124.021 119.070 -0.045 0.000 2.469 2 H HA 0.822 5.383 4.556 0.009 0.000 0.342 2 H C -1.954 173.346 175.328 -0.047 0.000 1.115 2 H CA -0.319 55.703 56.048 -0.043 0.000 1.204 2 H CB 1.362 31.104 29.762 -0.034 0.000 1.492 2 H HN 0.815 nan 8.280 nan 0.000 0.499 3 L N 2.266 123.267 121.223 -0.369 0.000 2.376 3 L HA 0.272 4.617 4.340 0.009 0.000 0.258 3 L C 0.565 177.304 176.870 -0.219 0.000 1.013 3 L CA -1.131 53.599 54.840 -0.183 0.000 0.822 3 L CB 2.312 44.265 42.059 -0.178 0.000 1.388 3 L HN 0.656 nan 8.230 nan 0.000 0.413 4 T N -2.697 111.825 114.554 -0.054 0.000 2.856 4 T HA 0.164 4.520 4.350 0.009 0.000 0.306 4 T C -1.999 172.655 174.700 -0.077 0.000 1.062 4 T CA -1.219 60.864 62.100 -0.029 0.000 1.083 4 T CB 0.798 69.667 68.868 0.002 0.000 0.984 4 T HN 0.358 nan 8.240 nan 0.000 0.542 5 P HA -0.086 nan 4.420 nan 0.000 0.216 5 P C 1.321 178.590 177.300 -0.052 0.000 1.150 5 P CA 1.053 64.118 63.100 -0.058 0.000 0.843 5 P CB 0.045 31.725 31.700 -0.034 0.000 0.787 6 E N -0.234 119.943 120.200 -0.038 0.000 2.058 6 E HA -0.193 4.162 4.350 0.009 0.000 0.194 6 E C 1.976 178.549 176.600 -0.045 0.000 0.997 6 E CA 1.324 57.704 56.400 -0.033 0.000 0.801 6 E CB -0.593 29.093 29.700 -0.023 0.000 0.746 6 E HN 0.422 nan 8.360 nan 0.000 0.450 7 E N 0.404 120.569 120.200 -0.057 0.000 2.028 7 E HA -0.154 4.201 4.350 0.009 0.000 0.191 7 E C 2.059 178.595 176.600 -0.106 0.000 0.988 7 E CA 0.840 57.194 56.400 -0.077 0.000 0.799 7 E CB -0.071 29.581 29.700 -0.079 0.000 0.755 7 E HN 0.057 nan 8.360 nan 0.000 0.447 8 K N 0.756 121.085 120.400 -0.118 0.000 2.063 8 K HA -0.181 4.144 4.320 0.009 0.000 0.208 8 K C 2.430 178.972 176.600 -0.097 0.000 1.048 8 K CA 1.377 57.584 56.287 -0.134 0.000 0.928 8 K CB -0.177 32.238 32.500 -0.142 0.000 0.713 8 K HN 0.001 nan 8.250 nan 0.000 0.442 9 S N 0.235 115.894 115.700 -0.068 0.000 2.359 9 S HA -0.180 4.296 4.470 0.009 0.000 0.224 9 S C 2.030 176.617 174.600 -0.021 0.000 1.035 9 S CA 1.480 59.656 58.200 -0.040 0.000 1.018 9 S CB -0.278 62.903 63.200 -0.031 0.000 0.876 9 S HN 0.417 nan 8.310 nan 0.000 0.448 10 A N 0.680 123.486 122.820 -0.024 0.000 1.933 10 A HA 0.018 4.343 4.320 0.009 0.000 0.218 10 A C 2.400 180.019 177.584 0.058 0.000 1.175 10 A CA 1.801 53.846 52.037 0.012 0.000 0.628 10 A CB -1.026 17.975 19.000 0.000 0.000 0.814 10 A HN 0.488 nan 8.150 nan 0.000 0.444 11 V N 0.430 120.311 119.914 -0.055 0.000 2.307 11 V HA -0.221 3.904 4.120 0.009 0.000 0.245 11 V C 3.056 179.195 176.094 0.075 0.000 1.045 11 V CA 2.478 64.684 62.300 -0.157 0.000 1.024 11 V CB -1.254 30.290 31.823 -0.466 0.000 0.651 11 V HN 0.844 nan 8.190 nan 0.000 0.449 12 T N -1.093 113.475 114.554 0.023 0.000 2.821 12 T HA -0.103 4.252 4.350 0.009 0.000 0.267 12 T C 1.935 176.724 174.700 0.147 0.000 1.046 12 T CA 1.423 63.576 62.100 0.090 0.000 1.139 12 T CB -0.473 68.403 68.868 0.014 0.000 0.871 12 T HN 0.434 nan 8.240 nan 0.000 0.454 13 A N 1.596 124.474 122.820 0.096 0.000 1.877 13 A HA 0.099 4.425 4.320 0.009 0.000 0.216 13 A C 2.336 179.972 177.584 0.087 0.000 1.186 13 A CA 1.665 53.747 52.037 0.075 0.000 0.620 13 A CB -0.993 18.029 19.000 0.037 0.000 0.822 13 A HN 0.475 nan 8.150 nan 0.000 0.443 14 L N -1.493 119.808 121.223 0.130 0.000 2.141 14 L HA -0.065 4.281 4.340 0.009 0.000 0.209 14 L C 2.186 179.152 176.870 0.160 0.000 1.094 14 L CA 1.461 56.319 54.840 0.029 0.000 0.763 14 L CB -0.453 41.654 42.059 0.080 0.000 0.908 14 L HN 0.685 nan 8.230 nan 0.000 0.437 15 W N 0.080 121.472 121.300 0.152 0.000 2.465 15 W HA -0.067 4.598 4.660 0.008 0.000 0.268 15 W C 1.832 178.433 176.519 0.137 0.000 1.242 15 W CA 0.908 58.373 57.345 0.201 0.000 1.248 15 W CB -0.136 29.463 29.460 0.231 0.000 1.118 15 W HN 0.382 nan 8.180 nan 0.000 0.587 16 G N 0.740 109.651 108.800 0.185 0.000 2.498 16 G HA2 -0.267 3.699 3.960 0.009 0.000 0.219 16 G HA3 -0.267 3.699 3.960 0.009 0.000 0.219 16 G C 1.405 176.319 174.900 0.023 0.000 1.119 16 G CA 0.611 45.764 45.100 0.088 0.000 0.766 16 G HN 0.268 nan 8.290 nan 0.000 0.552 17 K N -0.356 120.060 120.400 0.027 0.000 2.358 17 K HA 0.247 4.572 4.320 0.009 0.000 0.197 17 K C 0.016 176.688 176.600 0.120 0.000 1.025 17 K CA -0.276 56.066 56.287 0.091 0.000 1.104 17 K CB 1.256 33.840 32.500 0.140 0.000 0.855 17 K HN 0.098 nan 8.250 nan 0.000 0.531 18 V N 3.027 122.894 119.914 -0.080 0.000 2.488 18 V HA 0.023 4.149 4.120 0.009 0.000 0.277 18 V C 0.072 175.987 176.094 -0.297 0.000 1.046 18 V CA -0.791 61.361 62.300 -0.246 0.000 0.986 18 V CB 0.822 32.178 31.823 -0.779 0.000 0.989 18 V HN 0.234 nan 8.190 nan 0.000 0.475 19 N N 4.901 123.460 118.700 -0.235 0.000 2.448 19 N HA 0.095 4.840 4.740 0.009 0.000 0.250 19 N C 0.785 176.162 175.510 -0.221 0.000 1.136 19 N CA -0.009 52.924 53.050 -0.195 0.000 0.953 19 N CB 1.393 39.785 38.487 -0.158 0.000 1.251 19 N HN 0.384 nan 8.380 nan 0.000 0.502 20 V N 2.629 122.432 119.914 -0.186 0.000 2.568 20 V HA -0.213 3.912 4.120 0.009 0.000 0.253 20 V C 1.421 177.470 176.094 -0.075 0.000 1.072 20 V CA 1.551 63.779 62.300 -0.121 0.000 1.084 20 V CB -0.371 31.457 31.823 0.008 0.000 0.676 20 V HN 0.555 nan 8.190 nan 0.000 0.469 21 D N -0.120 120.237 120.400 -0.073 0.000 2.084 21 D HA -0.168 4.477 4.640 0.009 0.000 0.196 21 D C 2.232 178.479 176.300 -0.089 0.000 0.985 21 D CA 1.592 55.557 54.000 -0.058 0.000 0.826 21 D CB -0.208 40.564 40.800 -0.047 0.000 0.978 21 D HN 0.627 nan 8.370 nan 0.000 0.456 22 E N 0.671 120.793 120.200 -0.130 0.000 2.047 22 E HA -0.127 4.229 4.350 0.009 0.000 0.191 22 E C 2.019 178.501 176.600 -0.197 0.000 0.987 22 E CA 0.872 57.174 56.400 -0.164 0.000 0.799 22 E CB 0.102 29.677 29.700 -0.209 0.000 0.752 22 E HN 0.020 nan 8.360 nan 0.000 0.449 23 V N 0.975 120.744 119.914 -0.242 0.000 2.453 23 V HA -0.124 4.002 4.120 0.009 0.000 0.247 23 V C 2.475 178.487 176.094 -0.137 0.000 1.048 23 V CA 1.736 63.895 62.300 -0.235 0.000 1.049 23 V CB -0.722 30.932 31.823 -0.282 0.000 0.672 23 V HN 0.507 nan 8.190 nan 0.000 0.457 24 G N 0.261 109.003 108.800 -0.097 0.000 2.418 24 G HA2 -0.161 3.805 3.960 0.009 0.000 0.217 24 G HA3 -0.161 3.805 3.960 0.009 0.000 0.217 24 G C 1.624 176.489 174.900 -0.058 0.000 1.158 24 G CA 0.924 45.991 45.100 -0.055 0.000 0.771 24 G HN 0.574 nan 8.290 nan 0.000 0.545 25 G N 0.386 109.150 108.800 -0.060 0.000 2.422 25 G HA2 -0.093 3.873 3.960 0.009 0.000 0.218 25 G HA3 -0.093 3.873 3.960 0.009 0.000 0.218 25 G C 1.570 176.435 174.900 -0.057 0.000 1.140 25 G CA 1.256 46.327 45.100 -0.048 0.000 0.775 25 G HN 0.520 nan 8.290 nan 0.000 0.545 26 E N 0.870 121.023 120.200 -0.077 0.000 2.047 26 E HA 0.075 4.431 4.350 0.009 0.000 0.191 26 E C 2.683 179.243 176.600 -0.066 0.000 0.987 26 E CA 1.407 57.762 56.400 -0.074 0.000 0.799 26 E CB -0.447 29.196 29.700 -0.095 0.000 0.752 26 E HN 0.251 nan 8.360 nan 0.000 0.449 27 A N 0.590 123.367 122.820 -0.071 0.000 1.877 27 A HA -0.129 4.197 4.320 0.009 0.000 0.216 27 A C 2.203 179.762 177.584 -0.041 0.000 1.186 27 A CA 1.547 53.549 52.037 -0.059 0.000 0.620 27 A CB -0.909 18.049 19.000 -0.071 0.000 0.822 27 A HN 0.398 nan 8.150 nan 0.000 0.443 28 L N 0.204 121.402 121.223 -0.042 0.000 2.083 28 L HA -0.014 4.332 4.340 0.009 0.000 0.209 28 L C 2.358 179.195 176.870 -0.055 0.000 1.083 28 L CA 2.305 57.121 54.840 -0.039 0.000 0.752 28 L CB -1.108 40.925 42.059 -0.044 0.000 0.899 28 L HN 0.305 nan 8.230 nan 0.000 0.433 29 G N -0.937 107.830 108.800 -0.055 0.000 2.418 29 G HA2 -0.240 3.726 3.960 0.009 0.000 0.217 29 G HA3 -0.240 3.726 3.960 0.009 0.000 0.217 29 G C 1.776 176.638 174.900 -0.062 0.000 1.158 29 G CA 0.649 45.715 45.100 -0.057 0.000 0.771 29 G HN 0.382 nan 8.290 nan 0.000 0.545 30 R N -0.624 119.838 120.500 -0.063 0.000 2.115 30 R HA 0.061 4.407 4.340 0.009 0.000 0.230 30 R C 2.450 178.704 176.300 -0.077 0.000 1.111 30 R CA 0.813 56.865 56.100 -0.081 0.000 0.976 30 R CB -0.410 29.841 30.300 -0.081 0.000 0.870 30 R HN 0.376 nan 8.270 nan 0.000 0.445 31 L N 1.165 122.374 121.223 -0.023 0.000 2.012 31 L HA -0.169 4.177 4.340 0.009 0.000 0.210 31 L C 1.837 178.696 176.870 -0.017 0.000 1.073 31 L CA 1.773 56.638 54.840 0.043 0.000 0.748 31 L CB -0.310 41.788 42.059 0.064 0.000 0.891 31 L HN 0.124 nan 8.230 nan 0.000 0.431 32 L N -1.738 119.459 121.223 -0.043 0.000 2.201 32 L HA -0.126 4.219 4.340 0.009 0.000 0.212 32 L C 2.254 179.071 176.870 -0.088 0.000 1.105 32 L CA 0.472 55.281 54.840 -0.050 0.000 0.775 32 L CB -0.480 41.552 42.059 -0.046 0.000 0.913 32 L HN 0.155 nan 8.230 nan 0.000 0.440 33 V N -1.263 118.584 119.914 -0.112 0.000 2.500 33 V HA -0.115 4.011 4.120 0.009 0.000 0.243 33 V C 2.215 178.185 176.094 -0.206 0.000 1.039 33 V CA 0.929 63.153 62.300 -0.127 0.000 1.053 33 V CB 0.476 32.231 31.823 -0.113 0.000 0.695 33 V HN 0.148 nan 8.190 nan 0.000 0.463 34 V N -1.427 118.294 119.914 -0.322 0.000 2.535 34 V HA -0.048 4.078 4.120 0.009 0.000 0.246 34 V C 0.668 176.259 176.094 -0.838 0.000 1.045 34 V CA 1.146 63.094 62.300 -0.587 0.000 1.058 34 V CB -0.446 30.905 31.823 -0.787 0.000 0.689 34 V HN 0.602 nan 8.190 nan 0.000 0.461 35 Y N -0.561 119.511 120.300 -0.381 0.000 2.837 35 Y HA 0.411 4.966 4.550 0.009 0.000 0.356 35 Y C -2.010 173.394 175.900 -0.827 0.000 1.035 35 Y CA -2.943 54.624 58.100 -0.889 0.000 1.165 35 Y CB 0.370 38.228 38.460 -1.003 0.000 1.147 35 Y HN 0.185 nan 8.280 nan 0.000 0.628 36 P HA -0.158 nan 4.420 nan 0.000 0.222 36 P C 1.191 178.488 177.300 -0.005 0.000 1.147 36 P CA 1.420 64.461 63.100 -0.098 0.000 0.790 36 P CB -0.070 31.647 31.700 0.028 0.000 0.780 37 W N 0.036 121.383 121.300 0.079 0.000 2.468 37 W HA -0.082 4.583 4.660 0.009 0.000 0.262 37 W C 1.350 177.885 176.519 0.027 0.000 1.241 37 W CA 1.364 58.727 57.345 0.029 0.000 1.232 37 W CB -2.441 27.031 29.460 0.019 0.000 1.124 37 W HN -0.071 nan 8.180 nan 0.000 0.597 38 T N -1.679 112.778 114.554 -0.160 0.000 3.072 38 T HA -0.126 4.230 4.350 0.009 0.000 0.266 38 T C 1.461 176.274 174.700 0.187 0.000 1.127 38 T CA 1.234 63.378 62.100 0.073 0.000 1.107 38 T CB -0.501 68.403 68.868 0.061 0.000 0.910 38 T HN 0.465 nan 8.240 nan 0.000 0.513 39 Q N 1.184 121.045 119.800 0.101 0.000 2.364 39 Q HA -0.092 4.253 4.340 0.009 0.000 0.209 39 Q C 2.477 178.478 176.000 0.002 0.000 0.977 39 Q CA 1.017 56.903 55.803 0.138 0.000 0.885 39 Q CB -0.349 28.434 28.738 0.075 0.000 0.941 39 Q HN 0.757 nan 8.270 nan 0.000 0.464 40 R N -0.008 120.377 120.500 -0.191 0.000 2.241 40 R HA -0.122 4.224 4.340 0.009 0.000 0.224 40 R C 0.736 176.676 176.300 -0.600 0.000 1.101 40 R CA 1.223 57.081 56.100 -0.403 0.000 0.995 40 R CB -0.215 29.764 30.300 -0.534 0.000 0.870 40 R HN 0.185 nan 8.270 nan 0.000 0.463 41 F N -0.627 119.123 119.950 -0.334 0.000 2.727 41 F HA 0.280 4.811 4.527 0.007 0.000 0.302 41 F C 0.261 175.503 175.800 -0.930 0.000 1.097 41 F CA -0.225 57.374 58.000 -0.669 0.000 1.330 41 F CB 0.431 38.856 39.000 -0.959 0.000 1.084 41 F HN -0.113 nan 8.300 nan 0.000 0.578 42 F N -0.358 119.494 119.950 -0.163 0.000 2.841 42 F HA 0.279 4.811 4.527 0.008 0.000 0.358 42 F C 1.385 177.078 175.800 -0.177 0.000 1.261 42 F CA -0.736 56.998 58.000 -0.444 0.000 1.233 42 F CB -0.235 38.327 39.000 -0.730 0.000 1.008 42 F HN -0.146 nan 8.300 nan 0.000 0.507 43 E N 0.048 120.266 120.200 0.030 0.000 2.265 43 E HA -0.154 4.202 4.350 0.009 0.000 0.196 43 E C 2.069 178.753 176.600 0.139 0.000 0.996 43 E CA 1.390 57.831 56.400 0.069 0.000 0.832 43 E CB -0.076 29.636 29.700 0.020 0.000 0.756 43 E HN 0.418 nan 8.360 nan 0.000 0.491 44 S N -0.468 115.356 115.700 0.207 0.000 2.593 44 S HA 0.030 4.506 4.470 0.009 0.000 0.217 44 S C 1.248 176.083 174.600 0.392 0.000 0.966 44 S CA -0.225 58.129 58.200 0.257 0.000 0.914 44 S CB -0.227 63.116 63.200 0.239 0.000 0.776 44 S HN -0.007 nan 8.310 nan 0.000 0.523 45 F N 2.736 122.742 119.950 0.094 0.000 2.797 45 F HA 0.455 4.986 4.527 0.007 0.000 0.302 45 F C 1.734 177.559 175.800 0.041 0.000 1.130 45 F CA -0.276 57.767 58.000 0.071 0.000 1.387 45 F CB -0.286 38.762 39.000 0.079 0.000 1.107 45 F HN 0.516 nan 8.300 nan 0.000 0.577 46 G N 0.207 109.126 108.800 0.199 0.000 2.466 46 G HA2 -0.163 3.802 3.960 0.009 0.000 0.316 46 G HA3 -0.163 3.802 3.960 0.009 0.000 0.316 46 G C -1.158 173.804 174.900 0.102 0.000 1.270 46 G CA -0.649 44.518 45.100 0.111 0.000 0.982 46 G HN 0.204 nan 8.290 nan 0.000 0.506 47 D N -0.221 120.219 120.400 0.067 0.000 2.390 47 D HA 0.466 5.112 4.640 0.009 0.000 0.249 47 D C 1.168 177.501 176.300 0.055 0.000 1.144 47 D CA -0.121 53.911 54.000 0.054 0.000 0.880 47 D CB 0.544 41.365 40.800 0.034 0.000 1.182 47 D HN 0.528 nan 8.370 nan 0.000 0.451 48 L N 3.130 124.384 121.223 0.051 0.000 3.202 48 L HA 0.128 4.473 4.340 0.009 0.000 0.278 48 L C 1.748 178.633 176.870 0.025 0.000 1.268 48 L CA -0.222 54.644 54.840 0.043 0.000 1.034 48 L CB 0.081 42.174 42.059 0.056 0.000 1.407 48 L HN 0.458 nan 8.230 nan 0.000 0.581 49 S N -1.119 114.594 115.700 0.021 0.000 2.368 49 S HA -0.062 4.414 4.470 0.009 0.000 0.225 49 S C 1.063 175.667 174.600 0.005 0.000 1.030 49 S CA 1.101 59.310 58.200 0.014 0.000 0.999 49 S CB -0.436 62.772 63.200 0.013 0.000 0.844 49 S HN 0.506 nan 8.310 nan 0.000 0.459 50 T N -2.946 111.608 114.554 0.001 0.000 2.903 50 T HA 0.580 4.936 4.350 0.009 0.000 0.299 50 T C -2.833 171.857 174.700 -0.015 0.000 1.093 50 T CA -1.919 60.176 62.100 -0.008 0.000 1.002 50 T CB 1.747 70.611 68.868 -0.007 0.000 1.127 50 T HN -0.214 nan 8.240 nan 0.000 0.488 51 P HA -0.127 nan 4.420 nan 0.000 0.217 51 P C 1.082 178.365 177.300 -0.027 0.000 1.148 51 P CA 1.231 64.311 63.100 -0.034 0.000 0.828 51 P CB 0.013 31.687 31.700 -0.044 0.000 0.783 52 D N -0.061 120.327 120.400 -0.021 0.000 2.097 52 D HA -0.158 4.487 4.640 0.009 0.000 0.195 52 D C 1.938 178.230 176.300 -0.012 0.000 0.989 52 D CA 1.602 55.592 54.000 -0.017 0.000 0.827 52 D CB -1.081 39.711 40.800 -0.013 0.000 0.966 52 D HN 0.127 nan 8.370 nan 0.000 0.456 53 A N 1.332 124.148 122.820 -0.007 0.000 1.873 53 A HA -0.089 4.237 4.320 0.009 0.000 0.215 53 A C 2.697 180.282 177.584 0.002 0.000 1.186 53 A CA 1.488 53.525 52.037 -0.000 0.000 0.616 53 A CB -0.925 18.079 19.000 0.007 0.000 0.823 53 A HN 0.153 nan 8.150 nan 0.000 0.442 54 V N 0.134 120.047 119.914 -0.002 0.000 2.282 54 V HA -0.326 3.799 4.120 0.009 0.000 0.249 54 V C 2.664 178.752 176.094 -0.011 0.000 1.057 54 V CA 2.164 64.462 62.300 -0.003 0.000 1.032 54 V CB -0.735 31.077 31.823 -0.018 0.000 0.645 54 V HN 0.515 nan 8.190 nan 0.000 0.447 55 M N 0.307 119.895 119.600 -0.020 0.000 2.254 55 M HA 0.021 4.506 4.480 0.009 0.000 0.265 55 M C 2.045 178.332 176.300 -0.021 0.000 1.066 55 M CA 1.794 57.078 55.300 -0.025 0.000 1.123 55 M CB -1.369 31.213 32.600 -0.030 0.000 1.388 55 M HN 0.461 nan 8.290 nan 0.000 0.425 56 G N -0.071 108.720 108.800 -0.016 0.000 3.088 56 G HA2 -0.048 3.918 3.960 0.009 0.000 0.217 56 G HA3 -0.048 3.918 3.960 0.009 0.000 0.217 56 G C 0.531 175.423 174.900 -0.013 0.000 1.159 56 G CA -0.301 44.790 45.100 -0.016 0.000 0.760 56 G HN 0.359 nan 8.290 nan 0.000 0.550 57 N N 1.301 119.997 118.700 -0.006 0.000 2.468 57 N HA 0.096 4.841 4.740 0.009 0.000 0.265 57 N C -1.570 173.928 175.510 -0.020 0.000 1.199 57 N CA -1.192 51.856 53.050 -0.002 0.000 0.928 57 N CB 2.164 40.668 38.487 0.027 0.000 1.059 57 N HN -0.084 nan 8.380 nan 0.000 0.467 58 P HA 0.014 nan 4.420 nan 0.000 0.220 58 P C 0.589 177.832 177.300 -0.096 0.000 1.152 58 P CA 1.249 64.315 63.100 -0.056 0.000 0.812 58 P CB 0.427 32.093 31.700 -0.057 0.000 0.792 59 K N -0.667 119.631 120.400 -0.170 0.000 2.155 59 K HA -0.016 4.310 4.320 0.009 0.000 0.203 59 K C 1.930 178.401 176.600 -0.216 0.000 1.052 59 K CA 0.712 56.770 56.287 -0.381 0.000 0.948 59 K CB -0.903 31.104 32.500 -0.821 0.000 0.728 59 K HN -0.067 nan 8.250 nan 0.000 0.448 60 V N 1.780 121.701 119.914 0.013 0.000 2.295 60 V HA -0.281 3.845 4.120 0.009 0.000 0.246 60 V C 2.004 178.142 176.094 0.073 0.000 1.049 60 V CA 1.725 64.108 62.300 0.139 0.000 1.024 60 V CB -0.318 31.547 31.823 0.071 0.000 0.648 60 V HN 0.280 nan 8.190 nan 0.000 0.447 61 K N 0.032 120.441 120.400 0.014 0.000 2.032 61 K HA -0.167 4.158 4.320 0.009 0.000 0.209 61 K C 2.307 178.915 176.600 0.014 0.000 1.048 61 K CA 1.586 57.873 56.287 -0.001 0.000 0.927 61 K CB -0.433 32.055 32.500 -0.020 0.000 0.712 61 K HN 0.481 nan 8.250 nan 0.000 0.441 62 A N 0.872 123.699 122.820 0.013 0.000 1.873 62 A HA -0.221 4.104 4.320 0.009 0.000 0.215 62 A C 1.979 179.625 177.584 0.104 0.000 1.186 62 A CA 1.842 53.897 52.037 0.030 0.000 0.616 62 A CB -0.799 18.197 19.000 -0.007 0.000 0.823 62 A HN 0.374 nan 8.150 nan 0.000 0.442 63 H N -0.159 118.946 119.070 0.059 0.000 2.387 63 H HA -0.033 4.529 4.556 0.010 0.000 0.299 63 H C 2.152 177.552 175.328 0.119 0.000 1.090 63 H CA 1.689 57.832 56.048 0.157 0.000 1.332 63 H CB -0.646 29.320 29.762 0.341 0.000 1.386 63 H HN 0.340 nan 8.280 nan 0.000 0.516 64 G N 0.514 109.331 108.800 0.028 0.000 2.440 64 G HA2 -0.358 3.607 3.960 0.009 0.000 0.218 64 G HA3 -0.358 3.607 3.960 0.009 0.000 0.218 64 G C 1.724 176.599 174.900 -0.042 0.000 1.154 64 G CA 0.945 46.015 45.100 -0.050 0.000 0.767 64 G HN 0.508 nan 8.290 nan 0.000 0.552 65 K N 0.498 120.894 120.400 -0.007 0.000 2.057 65 K HA -0.073 4.252 4.320 0.009 0.000 0.207 65 K C 2.422 179.043 176.600 0.035 0.000 1.049 65 K CA 1.442 57.738 56.287 0.014 0.000 0.931 65 K CB -0.229 32.282 32.500 0.017 0.000 0.714 65 K HN 0.236 nan 8.250 nan 0.000 0.440 66 K N 0.276 120.690 120.400 0.025 0.000 2.026 66 K HA -0.111 4.215 4.320 0.009 0.000 0.208 66 K C 2.054 178.680 176.600 0.044 0.000 1.048 66 K CA 1.561 57.878 56.287 0.050 0.000 0.929 66 K CB -0.058 32.491 32.500 0.083 0.000 0.713 66 K HN -0.001 nan 8.250 nan 0.000 0.439 67 V N 1.171 121.047 119.914 -0.064 0.000 2.295 67 V HA -0.241 3.885 4.120 0.009 0.000 0.246 67 V C 2.144 178.308 176.094 0.118 0.000 1.049 67 V CA 1.506 63.798 62.300 -0.012 0.000 1.024 67 V CB -0.285 31.458 31.823 -0.133 0.000 0.648 67 V HN 0.266 nan 8.190 nan 0.000 0.447 68 L N 0.639 121.931 121.223 0.114 0.000 2.313 68 L HA 0.110 4.456 4.340 0.009 0.000 0.214 68 L C 2.310 179.400 176.870 0.365 0.000 1.119 68 L CA 1.724 56.714 54.840 0.250 0.000 0.809 68 L CB -1.005 41.161 42.059 0.178 0.000 0.933 68 L HN 0.310 nan 8.230 nan 0.000 0.449 69 G N -1.168 107.775 108.800 0.239 0.000 2.418 69 G HA2 -0.247 3.718 3.960 0.009 0.000 0.217 69 G HA3 -0.247 3.718 3.960 0.009 0.000 0.217 69 G C 1.647 176.697 174.900 0.250 0.000 1.158 69 G CA 0.691 45.931 45.100 0.234 0.000 0.771 69 G HN 0.493 nan 8.290 nan 0.000 0.545 70 A N 0.297 123.262 122.820 0.241 0.000 1.930 70 A HA 0.110 4.436 4.320 0.009 0.000 0.217 70 A C 2.143 179.937 177.584 0.350 0.000 1.175 70 A CA 1.428 53.619 52.037 0.257 0.000 0.627 70 A CB -0.528 18.631 19.000 0.266 0.000 0.815 70 A HN 0.394 nan 8.150 nan 0.000 0.443 71 F N 0.765 120.846 119.950 0.219 0.000 2.126 71 F HA -0.177 4.355 4.527 0.008 0.000 0.299 71 F C 2.670 178.545 175.800 0.123 0.000 1.096 71 F CA 1.857 59.967 58.000 0.184 0.000 1.255 71 F CB -0.356 38.710 39.000 0.111 0.000 0.997 71 F HN 0.226 nan 8.300 nan 0.000 0.479 72 S N -0.028 115.889 115.700 0.362 0.000 2.370 72 S HA -0.207 4.269 4.470 0.009 0.000 0.226 72 S C 1.662 176.297 174.600 0.059 0.000 1.033 72 S CA 1.759 60.135 58.200 0.294 0.000 1.011 72 S CB -0.546 63.024 63.200 0.616 0.000 0.852 72 S HN 0.488 nan 8.310 nan 0.000 0.457 73 D N 0.577 121.025 120.400 0.080 0.000 2.219 73 D HA 0.010 4.655 4.640 0.009 0.000 0.205 73 D C 1.984 178.245 176.300 -0.064 0.000 0.970 73 D CA 1.035 55.046 54.000 0.019 0.000 0.851 73 D CB -0.890 39.924 40.800 0.024 0.000 0.943 73 D HN 0.522 nan 8.370 nan 0.000 0.488 74 G N 0.643 109.362 108.800 -0.135 0.000 2.422 74 G HA2 -0.151 3.815 3.960 0.009 0.000 0.218 74 G HA3 -0.151 3.815 3.960 0.009 0.000 0.218 74 G C 1.561 176.327 174.900 -0.224 0.000 1.140 74 G CA 0.027 45.008 45.100 -0.199 0.000 0.775 74 G HN 0.257 nan 8.290 nan 0.000 0.545 75 L N 0.558 121.572 121.223 -0.348 0.000 2.376 75 L HA 0.052 4.397 4.340 0.009 0.000 0.219 75 L C 3.027 179.735 176.870 -0.269 0.000 1.133 75 L CA 0.835 55.442 54.840 -0.389 0.000 0.816 75 L CB -0.344 41.379 42.059 -0.560 0.000 0.933 75 L HN 0.340 nan 8.230 nan 0.000 0.449 76 A N -1.219 121.452 122.820 -0.249 0.000 2.169 76 A HA -0.079 4.246 4.320 0.009 0.000 0.212 76 A C 0.645 177.864 177.584 -0.608 0.000 1.153 76 A CA 0.604 52.414 52.037 -0.379 0.000 0.756 76 A CB -0.450 18.314 19.000 -0.394 0.000 0.813 76 A HN 0.510 nan 8.150 nan 0.000 0.471 77 H N -1.197 117.773 119.070 -0.168 0.000 2.674 77 H HA 0.369 4.931 4.556 0.010 0.000 0.235 77 H C 0.772 176.010 175.328 -0.149 0.000 1.330 77 H CA -0.362 55.593 56.048 -0.154 0.000 1.052 77 H CB 0.224 29.878 29.762 -0.180 0.000 1.954 77 H HN 0.211 nan 8.280 nan 0.000 0.566 78 L N -0.155 121.011 121.223 -0.096 0.000 2.265 78 L HA -0.132 4.213 4.340 0.009 0.000 0.215 78 L C 1.231 178.058 176.870 -0.072 0.000 1.117 78 L CA 1.144 55.920 54.840 -0.107 0.000 0.782 78 L CB 0.148 42.111 42.059 -0.159 0.000 0.914 78 L HN 0.452 nan 8.230 nan 0.000 0.441 79 D N -0.559 119.809 120.400 -0.052 0.000 2.340 79 D HA -0.014 4.631 4.640 0.009 0.000 0.220 79 D C 0.395 176.684 176.300 -0.017 0.000 1.039 79 D CA 0.479 54.459 54.000 -0.034 0.000 0.866 79 D CB 0.188 40.970 40.800 -0.031 0.000 0.913 79 D HN 0.081 nan 8.370 nan 0.000 0.523 80 N N 0.446 119.137 118.700 -0.015 0.000 2.673 80 N HA 0.116 4.861 4.740 0.009 0.000 0.265 80 N C 0.915 176.399 175.510 -0.043 0.000 1.709 80 N CA -0.067 52.965 53.050 -0.031 0.000 0.792 80 N CB 0.203 38.667 38.487 -0.039 0.000 1.286 80 N HN -0.006 nan 8.380 nan 0.000 0.506 81 L N 0.344 121.559 121.223 -0.013 0.000 2.056 81 L HA -0.036 4.309 4.340 0.009 0.000 0.207 81 L C 2.177 179.100 176.870 0.089 0.000 1.078 81 L CA 1.069 55.947 54.840 0.063 0.000 0.749 81 L CB -0.002 42.111 42.059 0.090 0.000 0.901 81 L HN 0.240 nan 8.230 nan 0.000 0.433 82 K N 0.001 120.400 120.400 -0.002 0.000 2.026 82 K HA -0.133 4.192 4.320 0.009 0.000 0.208 82 K C 2.051 178.652 176.600 0.000 0.000 1.048 82 K CA 1.429 57.697 56.287 -0.032 0.000 0.929 82 K CB -0.393 31.977 32.500 -0.216 0.000 0.713 82 K HN 0.369 nan 8.250 nan 0.000 0.439 83 G N -0.517 108.256 108.800 -0.045 0.000 2.448 83 G HA2 -0.172 3.794 3.960 0.009 0.000 0.218 83 G HA3 -0.172 3.794 3.960 0.009 0.000 0.218 83 G C 1.369 176.195 174.900 -0.123 0.000 1.135 83 G CA 1.000 46.063 45.100 -0.060 0.000 0.784 83 G HN 0.236 nan 8.290 nan 0.000 0.543 84 T N 0.662 115.096 114.554 -0.201 0.000 2.821 84 T HA -0.011 4.345 4.350 0.009 0.000 0.267 84 T C 1.434 175.866 174.700 -0.447 0.000 1.046 84 T CA 0.664 62.514 62.100 -0.416 0.000 1.139 84 T CB -0.214 68.302 68.868 -0.587 0.000 0.871 84 T HN 0.231 nan 8.240 nan 0.000 0.454 85 F N 0.598 120.504 119.950 -0.074 0.000 2.664 85 F HA 0.540 5.071 4.527 0.008 0.000 0.303 85 F C 1.942 177.736 175.800 -0.010 0.000 1.092 85 F CA -0.917 57.051 58.000 -0.055 0.000 1.305 85 F CB -0.479 38.468 39.000 -0.089 0.000 1.054 85 F HN 0.071 nan 8.300 nan 0.000 0.565 86 A N -0.006 122.888 122.820 0.124 0.000 1.865 86 A HA -0.208 4.118 4.320 0.009 0.000 0.217 86 A C 2.331 179.981 177.584 0.109 0.000 1.191 86 A CA 2.623 54.734 52.037 0.123 0.000 0.623 86 A CB -1.136 17.910 19.000 0.077 0.000 0.826 86 A HN 0.304 nan 8.150 nan 0.000 0.444 87 T N 0.465 115.065 114.554 0.076 0.000 2.708 87 T HA -0.092 4.263 4.350 0.009 0.000 0.266 87 T C 1.813 176.582 174.700 0.115 0.000 1.037 87 T CA 1.514 63.656 62.100 0.070 0.000 1.146 87 T CB -0.396 68.497 68.868 0.041 0.000 0.865 87 T HN 0.358 nan 8.240 nan 0.000 0.435 88 L N 0.782 122.106 121.223 0.167 0.000 2.141 88 L HA -0.083 4.263 4.340 0.009 0.000 0.209 88 L C 2.882 179.932 176.870 0.300 0.000 1.094 88 L CA 0.853 55.848 54.840 0.259 0.000 0.763 88 L CB -0.605 41.635 42.059 0.302 0.000 0.908 88 L HN 0.287 nan 8.230 nan 0.000 0.437 89 S N -0.076 115.749 115.700 0.209 0.000 2.353 89 S HA -0.240 4.236 4.470 0.009 0.000 0.222 89 S C 1.890 176.591 174.600 0.168 0.000 1.035 89 S CA 1.590 59.924 58.200 0.223 0.000 1.025 89 S CB -0.125 63.210 63.200 0.225 0.000 0.902 89 S HN 0.406 nan 8.310 nan 0.000 0.440 90 E N 0.212 120.473 120.200 0.102 0.000 2.085 90 E HA -0.193 4.163 4.350 0.009 0.000 0.194 90 E C 2.134 178.732 176.600 -0.004 0.000 0.994 90 E CA 1.452 57.866 56.400 0.024 0.000 0.801 90 E CB -0.367 29.350 29.700 0.028 0.000 0.743 90 E HN 0.479 nan 8.360 nan 0.000 0.453 91 L N 0.553 121.805 121.223 0.048 0.000 2.042 91 L HA -0.205 4.141 4.340 0.009 0.000 0.210 91 L C 1.997 178.822 176.870 -0.074 0.000 1.076 91 L CA 2.013 56.844 54.840 -0.015 0.000 0.749 91 L CB -0.423 41.643 42.059 0.013 0.000 0.893 91 L HN 0.087 nan 8.230 nan 0.000 0.432 92 H N -2.143 116.930 119.070 0.005 0.000 2.428 92 H HA -0.121 4.443 4.556 0.012 0.000 0.296 92 H C 2.337 177.601 175.328 -0.107 0.000 1.062 92 H CA 1.625 57.712 56.048 0.065 0.000 1.350 92 H CB -0.361 29.620 29.762 0.366 0.000 1.403 92 H HN 0.579 nan 8.280 nan 0.000 0.533 93 C N 0.164 119.259 119.300 -0.341 0.000 2.543 93 C HA -0.068 4.398 4.460 0.009 0.000 0.281 93 C C 2.228 177.043 174.990 -0.293 0.000 1.276 93 C CA 0.972 59.559 59.018 -0.717 0.000 1.700 93 C CB -0.372 26.619 27.740 -1.249 0.000 2.093 93 C HN 0.506 nan 8.230 nan 0.000 0.488 94 D N 0.128 120.404 120.400 -0.207 0.000 2.183 94 D HA -0.011 4.634 4.640 0.009 0.000 0.205 94 D C 2.335 178.494 176.300 -0.235 0.000 0.962 94 D CA 1.009 54.949 54.000 -0.100 0.000 0.849 94 D CB -0.193 40.606 40.800 -0.001 0.000 0.978 94 D HN 0.545 nan 8.370 nan 0.000 0.488 95 K N -0.126 120.084 120.400 -0.316 0.000 2.262 95 K HA 0.218 4.543 4.320 0.009 0.000 0.200 95 K C 2.074 178.317 176.600 -0.595 0.000 1.058 95 K CA 0.168 56.236 56.287 -0.366 0.000 0.974 95 K CB 0.422 32.809 32.500 -0.188 0.000 0.910 95 K HN 0.160 nan 8.250 nan 0.000 0.484 96 L N 0.167 121.096 121.223 -0.490 0.000 2.513 96 L HA 0.115 4.461 4.340 0.009 0.000 0.222 96 L C -0.265 176.469 176.870 -0.226 0.000 1.096 96 L CA 0.082 54.713 54.840 -0.348 0.000 0.857 96 L CB -0.374 41.507 42.059 -0.298 0.000 1.026 96 L HN 0.286 nan 8.230 nan 0.000 0.469 97 H N -0.796 118.278 119.070 0.006 0.000 2.819 97 H HA -0.095 4.466 4.556 0.008 0.000 0.315 97 H C -0.407 175.000 175.328 0.131 0.000 1.242 97 H CA 0.107 56.196 56.048 0.067 0.000 1.157 97 H CB -2.183 27.625 29.762 0.078 0.000 1.451 97 H HN 0.046 nan 8.280 nan 0.000 0.430 98 V N 1.376 121.364 119.914 0.123 0.000 2.383 98 V HA 0.064 4.190 4.120 0.009 0.000 0.275 98 V C 0.988 177.076 176.094 -0.010 0.000 1.036 98 V CA -0.630 61.589 62.300 -0.136 0.000 0.889 98 V CB 1.859 33.484 31.823 -0.329 0.000 0.985 98 V HN 0.298 nan 8.190 nan 0.000 0.459 99 D N 7.537 127.931 120.400 -0.010 0.000 2.434 99 D HA 0.083 4.728 4.640 0.009 0.000 0.252 99 D C -1.568 174.468 176.300 -0.439 0.000 1.185 99 D CA -1.636 52.307 54.000 -0.094 0.000 0.886 99 D CB 1.770 42.590 40.800 0.034 0.000 1.148 99 D HN 0.239 nan 8.370 nan 0.000 0.483 100 P HA -0.113 nan 4.420 nan 0.000 0.228 100 P C 0.879 177.864 177.300 -0.525 0.000 1.151 100 P CA 0.662 63.255 63.100 -0.845 0.000 0.770 100 P CB 0.272 31.640 31.700 -0.553 0.000 0.786 101 E N 0.347 120.363 120.200 -0.307 0.000 2.204 101 E HA -0.184 4.172 4.350 0.009 0.000 0.195 101 E C 1.728 178.230 176.600 -0.163 0.000 0.990 101 E CA 1.239 57.544 56.400 -0.157 0.000 0.821 101 E CB -0.944 28.714 29.700 -0.070 0.000 0.750 101 E HN 0.136 nan 8.360 nan 0.000 0.477 102 N N -0.275 118.268 118.700 -0.263 0.000 2.223 102 N HA -0.139 4.607 4.740 0.009 0.000 0.185 102 N C 1.292 176.724 175.510 -0.129 0.000 1.016 102 N CA 1.066 53.999 53.050 -0.194 0.000 0.863 102 N CB -0.264 38.091 38.487 -0.221 0.000 0.983 102 N HN 0.247 nan 8.380 nan 0.000 0.429 103 F N 1.616 121.519 119.950 -0.078 0.000 2.134 103 F HA -0.051 4.481 4.527 0.008 0.000 0.299 103 F C 2.367 178.126 175.800 -0.068 0.000 1.097 103 F CA 0.745 58.690 58.000 -0.092 0.000 1.264 103 F CB -0.705 38.214 39.000 -0.136 0.000 1.001 103 F HN -0.082 nan 8.300 nan 0.000 0.479 104 R N 0.290 120.843 120.500 0.087 0.000 2.075 104 R HA -0.073 4.273 4.340 0.009 0.000 0.232 104 R C 2.236 178.535 176.300 -0.002 0.000 1.126 104 R CA 0.990 57.113 56.100 0.038 0.000 0.963 104 R CB -0.889 29.415 30.300 0.008 0.000 0.858 104 R HN 0.268 nan 8.270 nan 0.000 0.435 105 L N -0.016 121.169 121.223 -0.064 0.000 2.046 105 L HA -0.146 4.200 4.340 0.009 0.000 0.208 105 L C 2.180 179.031 176.870 -0.032 0.000 1.077 105 L CA 0.762 55.512 54.840 -0.149 0.000 0.747 105 L CB -0.510 41.346 42.059 -0.339 0.000 0.896 105 L HN 0.175 nan 8.230 nan 0.000 0.432 106 L N 0.349 121.580 121.223 0.013 0.000 2.083 106 L HA -0.048 4.297 4.340 0.009 0.000 0.209 106 L C 2.332 179.214 176.870 0.020 0.000 1.083 106 L CA 1.968 56.831 54.840 0.037 0.000 0.752 106 L CB -1.042 41.055 42.059 0.064 0.000 0.899 106 L HN 0.126 nan 8.230 nan 0.000 0.433 107 G N -0.613 108.208 108.800 0.036 0.000 2.440 107 G HA2 -0.319 3.647 3.960 0.009 0.000 0.218 107 G HA3 -0.319 3.647 3.960 0.009 0.000 0.218 107 G C 1.437 176.374 174.900 0.062 0.000 1.154 107 G CA 0.893 46.021 45.100 0.046 0.000 0.767 107 G HN 0.455 nan 8.290 nan 0.000 0.552 108 N N 0.136 118.875 118.700 0.064 0.000 2.216 108 N HA -0.054 4.692 4.740 0.009 0.000 0.183 108 N C 2.315 177.876 175.510 0.084 0.000 1.017 108 N CA 0.784 53.885 53.050 0.086 0.000 0.861 108 N CB -0.376 38.163 38.487 0.086 0.000 0.986 108 N HN 0.184 nan 8.380 nan 0.000 0.428 109 V N 1.328 121.290 119.914 0.081 0.000 2.427 109 V HA -0.155 3.971 4.120 0.009 0.000 0.248 109 V C 2.306 178.403 176.094 0.005 0.000 1.051 109 V CA 0.930 63.267 62.300 0.062 0.000 1.048 109 V CB -0.467 31.404 31.823 0.080 0.000 0.666 109 V HN 0.201 nan 8.190 nan 0.000 0.456 110 L N 0.059 121.275 121.223 -0.012 0.000 2.046 110 L HA -0.107 4.238 4.340 0.009 0.000 0.208 110 L C 2.350 179.192 176.870 -0.048 0.000 1.077 110 L CA 1.873 56.680 54.840 -0.055 0.000 0.747 110 L CB -0.608 41.382 42.059 -0.114 0.000 0.896 110 L HN 0.132 nan 8.230 nan 0.000 0.432 111 V N -1.243 118.682 119.914 0.019 0.000 2.407 111 V HA -0.338 3.787 4.120 0.009 0.000 0.248 111 V C 2.652 178.701 176.094 -0.074 0.000 1.055 111 V CA 1.793 64.120 62.300 0.045 0.000 1.049 111 V CB -0.754 31.195 31.823 0.210 0.000 0.662 111 V HN 0.637 nan 8.190 nan 0.000 0.455 112 C N -0.821 118.466 119.300 -0.023 0.000 2.425 112 C HA -0.095 4.371 4.460 0.009 0.000 0.277 112 C C 2.737 177.672 174.990 -0.092 0.000 1.280 112 C CA 0.839 59.833 59.018 -0.040 0.000 1.744 112 C CB -0.737 26.995 27.740 -0.013 0.000 1.989 112 C HN 0.444 nan 8.230 nan 0.000 0.491 113 V N 0.828 120.683 119.914 -0.098 0.000 2.427 113 V HA -0.177 3.948 4.120 0.009 0.000 0.248 113 V C 2.292 178.288 176.094 -0.164 0.000 1.051 113 V CA 1.636 63.883 62.300 -0.087 0.000 1.048 113 V CB -0.536 31.231 31.823 -0.093 0.000 0.666 113 V HN 0.551 nan 8.190 nan 0.000 0.456 114 L N 0.111 121.159 121.223 -0.293 0.000 2.017 114 L HA -0.156 4.189 4.340 0.009 0.000 0.208 114 L C 2.774 179.285 176.870 -0.598 0.000 1.073 114 L CA 1.632 56.223 54.840 -0.414 0.000 0.745 114 L CB -0.882 40.805 42.059 -0.620 0.000 0.894 114 L HN 0.358 nan 8.230 nan 0.000 0.432 115 A N -0.988 121.318 122.820 -0.856 0.000 1.908 115 A HA -0.296 4.029 4.320 0.009 0.000 0.218 115 A C 2.255 179.793 177.584 -0.076 0.000 1.181 115 A CA 1.882 53.675 52.037 -0.407 0.000 0.627 115 A CB -1.014 17.926 19.000 -0.100 0.000 0.818 115 A HN 0.554 nan 8.150 nan 0.000 0.445 116 H N -2.411 116.558 119.070 -0.169 0.000 2.357 116 H HA -0.187 4.375 4.556 0.009 0.000 0.301 116 H C 2.185 177.440 175.328 -0.122 0.000 1.082 116 H CA 1.859 57.843 56.048 -0.108 0.000 1.342 116 H CB -0.028 29.675 29.762 -0.098 0.000 1.389 116 H HN 0.689 nan 8.280 nan 0.000 0.511 117 H N -0.468 118.368 119.070 -0.389 0.000 2.363 117 H HA -0.074 4.488 4.556 0.010 0.000 0.301 117 H C 1.272 176.255 175.328 -0.575 0.000 1.074 117 H CA 1.868 57.547 56.048 -0.615 0.000 1.354 117 H CB -0.128 29.137 29.762 -0.827 0.000 1.397 117 H HN 0.237 nan 8.280 nan 0.000 0.516 118 F N -0.352 119.490 119.950 -0.180 0.000 2.749 118 F HA 0.253 4.786 4.527 0.009 0.000 0.300 118 F C 2.016 177.778 175.800 -0.064 0.000 1.103 118 F CA 0.539 58.454 58.000 -0.141 0.000 1.342 118 F CB -0.132 38.861 39.000 -0.011 0.000 1.098 118 F HN 0.413 nan 8.300 nan 0.000 0.586 119 G N 1.839 110.688 108.800 0.080 0.000 2.651 119 G HA2 -0.498 3.468 3.960 0.009 0.000 0.315 119 G HA3 -0.498 3.468 3.960 0.009 0.000 0.315 119 G C 1.494 176.487 174.900 0.156 0.000 1.258 119 G CA 0.953 46.105 45.100 0.087 0.000 1.002 119 G HN 0.455 nan 8.290 nan 0.000 0.551 120 K N 1.045 121.509 120.400 0.108 0.000 2.280 120 K HA -0.014 4.312 4.320 0.009 0.000 0.202 120 K C 2.140 178.809 176.600 0.115 0.000 1.047 120 K CA 2.113 58.460 56.287 0.100 0.000 0.942 120 K CB -0.149 32.387 32.500 0.061 0.000 0.739 120 K HN 0.626 nan 8.250 nan 0.000 0.457 121 E N -0.011 120.272 120.200 0.139 0.000 2.274 121 E HA -0.122 4.234 4.350 0.009 0.000 0.194 121 E C -0.321 176.373 176.600 0.157 0.000 0.996 121 E CA 0.165 56.634 56.400 0.116 0.000 0.840 121 E CB 0.037 29.797 29.700 0.100 0.000 0.772 121 E HN 0.339 nan 8.360 nan 0.000 0.491 122 F N 2.606 122.594 119.950 0.064 0.000 2.626 122 F HA 0.082 4.615 4.527 0.010 0.000 0.353 122 F C 0.241 176.078 175.800 0.062 0.000 1.230 122 F CA -0.294 57.745 58.000 0.066 0.000 1.298 122 F CB -0.406 38.660 39.000 0.109 0.000 1.670 122 F HN -0.191 nan 8.300 nan 0.000 0.633 123 T N 1.374 115.877 114.554 -0.084 0.000 2.766 123 T HA 0.212 4.568 4.350 0.009 0.000 0.295 123 T C -1.570 173.037 174.700 -0.156 0.000 1.024 123 T CA -1.442 60.615 62.100 -0.072 0.000 1.018 123 T CB 1.060 69.902 68.868 -0.043 0.000 1.002 123 T HN 0.142 nan 8.240 nan 0.000 0.532 124 P HA -0.022 nan 4.420 nan 0.000 0.215 124 P C -1.460 175.783 177.300 -0.096 0.000 1.157 124 P CA 1.278 64.333 63.100 -0.075 0.000 0.874 124 P CB -1.170 30.515 31.700 -0.024 0.000 0.790 125 P HA -0.092 nan 4.420 nan 0.000 0.218 125 P C 1.546 178.791 177.300 -0.092 0.000 1.149 125 P CA 0.984 64.044 63.100 -0.066 0.000 0.817 125 P CB -0.388 31.285 31.700 -0.044 0.000 0.785 126 V N -0.005 119.818 119.914 -0.152 0.000 2.358 126 V HA -0.258 3.868 4.120 0.009 0.000 0.246 126 V C 2.723 178.671 176.094 -0.243 0.000 1.047 126 V CA 1.879 64.081 62.300 -0.165 0.000 1.035 126 V CB -1.243 30.455 31.823 -0.209 0.000 0.658 126 V HN 0.186 nan 8.190 nan 0.000 0.452 127 Q N 0.362 119.839 119.800 -0.540 0.000 2.096 127 Q HA -0.254 4.092 4.340 0.009 0.000 0.204 127 Q C 2.191 178.176 176.000 -0.024 0.000 0.982 127 Q CA 2.310 57.868 55.803 -0.407 0.000 0.850 127 Q CB -0.322 28.243 28.738 -0.289 0.000 0.901 127 Q HN 0.612 nan 8.270 nan 0.000 0.422 128 A N 0.536 123.331 122.820 -0.041 0.000 1.972 128 A HA -0.070 4.256 4.320 0.009 0.000 0.219 128 A C 2.239 179.836 177.584 0.022 0.000 1.169 128 A CA 1.582 53.623 52.037 0.008 0.000 0.635 128 A CB -0.823 18.172 19.000 -0.009 0.000 0.810 128 A HN 0.587 nan 8.150 nan 0.000 0.446 129 A N -1.660 121.162 122.820 0.004 0.000 1.897 129 A HA -0.013 4.312 4.320 0.009 0.000 0.215 129 A C 2.055 179.614 177.584 -0.040 0.000 1.181 129 A CA 1.340 53.354 52.037 -0.039 0.000 0.620 129 A CB -0.712 18.237 19.000 -0.085 0.000 0.821 129 A HN 0.552 nan 8.150 nan 0.000 0.443 130 Y N 0.318 120.645 120.300 0.045 0.000 2.293 130 Y HA -0.179 4.376 4.550 0.009 0.000 0.291 130 Y C 2.810 178.784 175.900 0.123 0.000 1.137 130 Y CA 1.606 59.785 58.100 0.132 0.000 1.202 130 Y CB 0.028 38.651 38.460 0.271 0.000 0.990 130 Y HN 0.318 nan 8.280 nan 0.000 0.537 131 Q N 0.495 120.431 119.800 0.227 0.000 2.084 131 Q HA -0.191 4.155 4.340 0.009 0.000 0.202 131 Q C 2.020 178.079 176.000 0.098 0.000 0.978 131 Q CA 1.334 57.232 55.803 0.158 0.000 0.844 131 Q CB -0.293 28.517 28.738 0.119 0.000 0.898 131 Q HN 0.509 nan 8.270 nan 0.000 0.426 132 K N 0.085 120.518 120.400 0.056 0.000 2.057 132 K HA -0.094 4.232 4.320 0.009 0.000 0.207 132 K C 2.228 178.834 176.600 0.009 0.000 1.049 132 K CA 1.225 57.525 56.287 0.021 0.000 0.931 132 K CB -0.085 32.411 32.500 -0.006 0.000 0.714 132 K HN 0.004 nan 8.250 nan 0.000 0.440 133 V N 1.439 121.349 119.914 -0.008 0.000 2.307 133 V HA -0.214 3.911 4.120 0.009 0.000 0.245 133 V C 2.411 178.538 176.094 0.056 0.000 1.045 133 V CA 1.886 64.164 62.300 -0.037 0.000 1.024 133 V CB -0.460 31.279 31.823 -0.140 0.000 0.651 133 V HN 0.243 nan 8.190 nan 0.000 0.449 134 V N -0.728 119.285 119.914 0.166 0.000 2.490 134 V HA -0.121 4.004 4.120 0.009 0.000 0.250 134 V C 2.386 178.538 176.094 0.096 0.000 1.061 134 V CA 1.911 64.330 62.300 0.199 0.000 1.064 134 V CB -1.268 30.678 31.823 0.206 0.000 0.670 134 V HN 0.380 nan 8.190 nan 0.000 0.461 135 A N 1.288 124.149 122.820 0.068 0.000 1.929 135 A HA 0.157 4.482 4.320 0.009 0.000 0.216 135 A C 2.383 179.972 177.584 0.010 0.000 1.176 135 A CA 1.566 53.627 52.037 0.040 0.000 0.628 135 A CB -1.382 17.641 19.000 0.039 0.000 0.816 135 A HN 0.685 nan 8.150 nan 0.000 0.444 136 G N -0.551 108.248 108.800 -0.002 0.000 2.422 136 G HA2 -0.097 3.868 3.960 0.009 0.000 0.218 136 G HA3 -0.097 3.868 3.960 0.009 0.000 0.218 136 G C 1.463 176.327 174.900 -0.059 0.000 1.146 136 G CA 1.274 46.359 45.100 -0.026 0.000 0.769 136 G HN 0.305 nan 8.290 nan 0.000 0.547 137 V N 1.267 121.129 119.914 -0.086 0.000 2.379 137 V HA -0.029 4.097 4.120 0.009 0.000 0.245 137 V C 3.281 179.198 176.094 -0.295 0.000 1.044 137 V CA 1.770 63.930 62.300 -0.234 0.000 1.036 137 V CB -0.600 31.081 31.823 -0.237 0.000 0.664 137 V HN 0.457 nan 8.190 nan 0.000 0.453 138 A N 0.550 123.284 122.820 -0.144 0.000 1.908 138 A HA -0.241 4.084 4.320 0.009 0.000 0.218 138 A C 2.049 179.602 177.584 -0.052 0.000 1.181 138 A CA 2.105 54.092 52.037 -0.084 0.000 0.627 138 A CB -0.660 18.376 19.000 0.061 0.000 0.818 138 A HN 0.585 nan 8.150 nan 0.000 0.445 139 N N 0.355 119.036 118.700 -0.031 0.000 2.188 139 N HA -0.077 4.668 4.740 0.009 0.000 0.184 139 N C 1.824 177.339 175.510 0.008 0.000 1.018 139 N CA 1.465 54.518 53.050 0.006 0.000 0.858 139 N CB -0.536 37.956 38.487 0.008 0.000 0.989 139 N HN 0.483 nan 8.380 nan 0.000 0.426 140 A N 0.834 123.623 122.820 -0.052 0.000 1.930 140 A HA 0.011 4.337 4.320 0.009 0.000 0.217 140 A C 2.294 179.868 177.584 -0.017 0.000 1.175 140 A CA 0.735 52.765 52.037 -0.011 0.000 0.627 140 A CB -0.542 18.479 19.000 0.034 0.000 0.815 140 A HN 0.205 nan 8.150 nan 0.000 0.443 141 L N -1.150 119.926 121.223 -0.245 0.000 2.313 141 L HA -0.057 4.289 4.340 0.009 0.000 0.214 141 L C 2.690 179.585 176.870 0.041 0.000 1.119 141 L CA 0.757 55.381 54.840 -0.359 0.000 0.809 141 L CB -0.190 41.138 42.059 -1.219 0.000 0.933 141 L HN 0.431 nan 8.230 nan 0.000 0.449 142 A N -1.936 120.948 122.820 0.107 0.000 2.218 142 A HA -0.132 4.194 4.320 0.009 0.000 0.209 142 A C 2.069 179.821 177.584 0.280 0.000 1.168 142 A CA 0.222 52.336 52.037 0.129 0.000 0.804 142 A CB -0.692 18.309 19.000 0.002 0.000 0.834 142 A HN 0.430 nan 8.150 nan 0.000 0.482 143 H N 0.188 119.361 119.070 0.171 0.000 2.387 143 H HA -0.020 4.542 4.556 0.009 0.000 0.299 143 H C 0.630 176.074 175.328 0.194 0.000 1.090 143 H CA 1.297 57.432 56.048 0.145 0.000 1.332 143 H CB 0.268 30.088 29.762 0.097 0.000 1.386 143 H HN 0.170 nan 8.280 nan 0.000 0.516 144 K N 0.692 121.193 120.400 0.168 0.000 2.410 144 K HA 0.024 4.350 4.320 0.009 0.000 0.200 144 K C -0.556 176.163 176.600 0.198 0.000 1.023 144 K CA -0.232 56.098 56.287 0.072 0.000 1.149 144 K CB -0.346 32.209 32.500 0.092 0.000 0.859 144 K HN 0.213 nan 8.250 nan 0.000 0.514 145 Y N 1.749 122.112 120.300 0.105 0.000 2.497 145 Y HA 0.009 4.565 4.550 0.011 0.000 0.334 145 Y C 1.206 177.199 175.900 0.155 0.000 1.199 145 Y CA 0.149 58.328 58.100 0.132 0.000 1.425 145 Y CB 0.371 38.882 38.460 0.085 0.000 1.291 145 Y HN 0.297 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.133 119.070 0.104 0.000 2.539 146 H HA 0.000 4.561 4.556 0.008 0.000 0.296 146 H CA 0.000 56.084 56.048 0.061 0.000 1.023 146 H CB 0.000 29.770 29.762 0.014 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496