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 2dn2_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.117 176.094 0.038 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.810 31.823 -0.021 0.000 1.184 2 H N 3.752 122.795 119.070 -0.044 0.000 2.519 2 H HA 0.746 5.308 4.556 0.010 0.000 0.316 2 H C -1.547 173.752 175.328 -0.048 0.000 1.065 2 H CA -0.505 55.517 56.048 -0.043 0.000 1.264 2 H CB 1.569 31.311 29.762 -0.034 0.000 1.413 2 H HN 0.748 nan 8.280 nan 0.000 0.465 3 L N 4.441 125.511 121.223 -0.256 0.000 2.346 3 L HA 0.213 4.559 4.340 0.010 0.000 0.276 3 L C 0.973 177.622 176.870 -0.368 0.000 1.006 3 L CA -1.014 53.688 54.840 -0.231 0.000 0.817 3 L CB 2.089 44.040 42.059 -0.180 0.000 1.272 3 L HN 0.681 nan 8.230 nan 0.000 0.421 4 T N -1.144 113.275 114.554 -0.224 0.000 2.802 4 T HA 0.141 4.497 4.350 0.010 0.000 0.305 4 T C -1.859 172.750 174.700 -0.153 0.000 1.053 4 T CA -1.160 60.830 62.100 -0.183 0.000 1.058 4 T CB 0.839 69.660 68.868 -0.077 0.000 0.988 4 T HN 0.364 nan 8.240 nan 0.000 0.539 5 P HA -0.112 nan 4.420 nan 0.000 0.218 5 P C 1.551 178.808 177.300 -0.073 0.000 1.148 5 P CA 0.990 64.035 63.100 -0.091 0.000 0.822 5 P CB 0.034 31.695 31.700 -0.066 0.000 0.784 6 E N 0.258 120.421 120.200 -0.061 0.000 2.152 6 E HA -0.154 4.202 4.350 0.010 0.000 0.192 6 E C 1.716 178.281 176.600 -0.058 0.000 0.983 6 E CA 1.040 57.411 56.400 -0.048 0.000 0.818 6 E CB -0.809 28.869 29.700 -0.036 0.000 0.758 6 E HN 0.415 nan 8.360 nan 0.000 0.467 7 E N 1.336 121.492 120.200 -0.074 0.000 2.072 7 E HA -0.132 4.224 4.350 0.010 0.000 0.191 7 E C 2.101 178.633 176.600 -0.114 0.000 0.985 7 E CA 1.066 57.413 56.400 -0.089 0.000 0.801 7 E CB -0.038 29.604 29.700 -0.096 0.000 0.750 7 E HN 0.100 nan 8.360 nan 0.000 0.452 8 K N 0.702 121.028 120.400 -0.124 0.000 2.097 8 K HA -0.113 4.213 4.320 0.010 0.000 0.205 8 K C 2.311 178.853 176.600 -0.096 0.000 1.050 8 K CA 1.195 57.403 56.287 -0.132 0.000 0.938 8 K CB -0.106 32.314 32.500 -0.135 0.000 0.718 8 K HN -0.061 nan 8.250 nan 0.000 0.442 9 S N -0.216 115.442 115.700 -0.071 0.000 2.370 9 S HA -0.171 4.305 4.470 0.010 0.000 0.226 9 S C 1.918 176.505 174.600 -0.022 0.000 1.033 9 S CA 1.392 59.567 58.200 -0.042 0.000 1.011 9 S CB -0.346 62.832 63.200 -0.036 0.000 0.852 9 S HN 0.477 nan 8.310 nan 0.000 0.457 10 A N 0.570 123.373 122.820 -0.027 0.000 1.898 10 A HA 0.047 4.373 4.320 0.010 0.000 0.216 10 A C 2.339 179.957 177.584 0.056 0.000 1.181 10 A CA 1.554 53.596 52.037 0.009 0.000 0.620 10 A CB -0.977 18.020 19.000 -0.004 0.000 0.819 10 A HN 0.433 nan 8.150 nan 0.000 0.442 11 V N -0.220 119.662 119.914 -0.053 0.000 2.255 11 V HA -0.256 3.870 4.120 0.010 0.000 0.247 11 V C 2.787 178.928 176.094 0.078 0.000 1.051 11 V CA 2.605 64.814 62.300 -0.151 0.000 1.018 11 V CB -1.219 30.348 31.823 -0.426 0.000 0.641 11 V HN 0.605 nan 8.190 nan 0.000 0.445 12 T N 0.227 114.799 114.554 0.030 0.000 2.708 12 T HA -0.176 4.180 4.350 0.010 0.000 0.266 12 T C 2.040 176.826 174.700 0.143 0.000 1.037 12 T CA 1.688 63.841 62.100 0.088 0.000 1.146 12 T CB -0.481 68.397 68.868 0.015 0.000 0.865 12 T HN 0.577 nan 8.240 nan 0.000 0.435 13 A N 0.902 123.778 122.820 0.093 0.000 1.908 13 A HA -0.029 4.297 4.320 0.010 0.000 0.218 13 A C 2.241 179.873 177.584 0.080 0.000 1.181 13 A CA 1.352 53.433 52.037 0.072 0.000 0.627 13 A CB -0.755 18.268 19.000 0.038 0.000 0.818 13 A HN 0.418 nan 8.150 nan 0.000 0.445 14 L N -1.673 119.625 121.223 0.125 0.000 2.109 14 L HA -0.031 4.315 4.340 0.010 0.000 0.207 14 L C 2.227 179.151 176.870 0.089 0.000 1.086 14 L CA 1.382 56.225 54.840 0.004 0.000 0.760 14 L CB -0.422 41.678 42.059 0.069 0.000 0.910 14 L HN 0.679 nan 8.230 nan 0.000 0.437 15 W N 0.193 121.565 121.300 0.120 0.000 2.425 15 W HA -0.091 4.574 4.660 0.009 0.000 0.277 15 W C 1.859 178.445 176.519 0.111 0.000 1.231 15 W CA 1.063 58.505 57.345 0.162 0.000 1.248 15 W CB -0.191 29.394 29.460 0.208 0.000 1.117 15 W HN 0.379 nan 8.180 nan 0.000 0.568 16 G N 0.658 109.565 108.800 0.179 0.000 2.498 16 G HA2 -0.265 3.701 3.960 0.010 0.000 0.219 16 G HA3 -0.265 3.701 3.960 0.010 0.000 0.219 16 G C 1.424 176.333 174.900 0.016 0.000 1.119 16 G CA 0.560 45.708 45.100 0.079 0.000 0.766 16 G HN 0.262 nan 8.290 nan 0.000 0.552 17 K N -0.286 120.125 120.400 0.017 0.000 2.404 17 K HA 0.217 4.543 4.320 0.010 0.000 0.194 17 K C 0.065 176.725 176.600 0.100 0.000 1.023 17 K CA -0.269 56.076 56.287 0.097 0.000 1.094 17 K CB 1.016 33.636 32.500 0.200 0.000 0.841 17 K HN 0.115 nan 8.250 nan 0.000 0.523 18 V N 2.966 122.798 119.914 -0.137 0.000 2.488 18 V HA 0.024 4.150 4.120 0.010 0.000 0.277 18 V C 0.084 175.981 176.094 -0.329 0.000 1.046 18 V CA -0.836 61.279 62.300 -0.309 0.000 0.986 18 V CB 0.917 32.206 31.823 -0.891 0.000 0.989 18 V HN 0.231 nan 8.190 nan 0.000 0.475 19 N N 4.763 123.305 118.700 -0.263 0.000 2.415 19 N HA 0.105 4.851 4.740 0.010 0.000 0.246 19 N C 0.726 176.104 175.510 -0.221 0.000 1.078 19 N CA 0.009 52.938 53.050 -0.201 0.000 0.942 19 N CB 1.575 39.966 38.487 -0.159 0.000 1.140 19 N HN 0.375 nan 8.380 nan 0.000 0.501 20 V N 2.968 122.778 119.914 -0.174 0.000 2.594 20 V HA -0.204 3.922 4.120 0.010 0.000 0.253 20 V C 1.475 177.531 176.094 -0.063 0.000 1.069 20 V CA 1.450 63.687 62.300 -0.105 0.000 1.082 20 V CB -0.366 31.480 31.823 0.038 0.000 0.680 20 V HN 0.597 nan 8.190 nan 0.000 0.469 21 D N 0.091 120.454 120.400 -0.061 0.000 2.088 21 D HA -0.156 4.490 4.640 0.010 0.000 0.191 21 D C 2.273 178.530 176.300 -0.072 0.000 0.992 21 D CA 1.425 55.397 54.000 -0.047 0.000 0.831 21 D CB -0.175 40.599 40.800 -0.043 0.000 0.973 21 D HN 0.405 nan 8.370 nan 0.000 0.447 22 E N 0.360 120.494 120.200 -0.110 0.000 2.072 22 E HA -0.050 4.306 4.350 0.010 0.000 0.190 22 E C 2.501 179.006 176.600 -0.159 0.000 0.982 22 E CA 0.222 56.544 56.400 -0.130 0.000 0.803 22 E CB -0.439 29.170 29.700 -0.152 0.000 0.755 22 E HN 0.138 nan 8.360 nan 0.000 0.453 23 V N 1.121 120.908 119.914 -0.212 0.000 2.515 23 V HA -0.144 3.982 4.120 0.010 0.000 0.250 23 V C 2.335 178.359 176.094 -0.118 0.000 1.058 23 V CA 1.854 64.031 62.300 -0.205 0.000 1.064 23 V CB -0.966 30.696 31.823 -0.268 0.000 0.675 23 V HN 0.314 nan 8.190 nan 0.000 0.461 24 G N 0.195 108.946 108.800 -0.082 0.000 2.402 24 G HA2 -0.126 3.840 3.960 0.010 0.000 0.216 24 G HA3 -0.126 3.840 3.960 0.010 0.000 0.216 24 G C 1.625 176.498 174.900 -0.045 0.000 1.162 24 G CA 0.855 45.929 45.100 -0.043 0.000 0.777 24 G HN 0.567 nan 8.290 nan 0.000 0.539 25 G N 0.098 108.869 108.800 -0.048 0.000 2.408 25 G HA2 -0.117 3.849 3.960 0.010 0.000 0.217 25 G HA3 -0.117 3.849 3.960 0.010 0.000 0.217 25 G C 1.603 176.475 174.900 -0.048 0.000 1.150 25 G CA 1.000 46.077 45.100 -0.039 0.000 0.776 25 G HN 0.369 nan 8.290 nan 0.000 0.542 26 E N 0.732 120.894 120.200 -0.063 0.000 2.051 26 E HA -0.074 4.282 4.350 0.010 0.000 0.192 26 E C 2.928 179.492 176.600 -0.060 0.000 0.991 26 E CA 1.062 57.425 56.400 -0.062 0.000 0.799 26 E CB -0.248 29.412 29.700 -0.067 0.000 0.748 26 E HN 0.309 nan 8.360 nan 0.000 0.449 27 A N 1.029 123.812 122.820 -0.062 0.000 1.873 27 A HA -0.161 4.165 4.320 0.010 0.000 0.215 27 A C 2.205 179.766 177.584 -0.037 0.000 1.186 27 A CA 1.232 53.237 52.037 -0.052 0.000 0.616 27 A CB -0.615 18.348 19.000 -0.063 0.000 0.823 27 A HN 0.281 nan 8.150 nan 0.000 0.442 28 L N 0.107 121.308 121.223 -0.036 0.000 2.056 28 L HA 0.036 4.382 4.340 0.010 0.000 0.207 28 L C 2.409 179.244 176.870 -0.059 0.000 1.078 28 L CA 2.252 57.071 54.840 -0.035 0.000 0.749 28 L CB -1.131 40.911 42.059 -0.029 0.000 0.901 28 L HN 0.304 nan 8.230 nan 0.000 0.433 29 G N -0.793 107.974 108.800 -0.056 0.000 2.440 29 G HA2 -0.274 3.692 3.960 0.010 0.000 0.218 29 G HA3 -0.274 3.692 3.960 0.010 0.000 0.218 29 G C 1.780 176.640 174.900 -0.067 0.000 1.154 29 G CA 0.785 45.849 45.100 -0.060 0.000 0.767 29 G HN 0.382 nan 8.290 nan 0.000 0.552 30 R N -0.656 119.804 120.500 -0.066 0.000 2.115 30 R HA 0.048 4.394 4.340 0.010 0.000 0.230 30 R C 2.479 178.734 176.300 -0.075 0.000 1.111 30 R CA 0.859 56.909 56.100 -0.083 0.000 0.976 30 R CB -0.438 29.812 30.300 -0.084 0.000 0.870 30 R HN 0.373 nan 8.270 nan 0.000 0.445 31 L N 1.160 122.370 121.223 -0.022 0.000 2.012 31 L HA -0.181 4.165 4.340 0.010 0.000 0.210 31 L C 1.895 178.750 176.870 -0.025 0.000 1.073 31 L CA 1.735 56.600 54.840 0.042 0.000 0.748 31 L CB -0.267 41.826 42.059 0.056 0.000 0.891 31 L HN 0.144 nan 8.230 nan 0.000 0.431 32 L N -1.912 119.278 121.223 -0.056 0.000 2.201 32 L HA -0.144 4.202 4.340 0.010 0.000 0.212 32 L C 2.267 179.076 176.870 -0.101 0.000 1.105 32 L CA 0.556 55.356 54.840 -0.067 0.000 0.775 32 L CB -0.457 41.561 42.059 -0.069 0.000 0.913 32 L HN 0.151 nan 8.230 nan 0.000 0.440 33 V N -1.178 118.664 119.914 -0.120 0.000 2.379 33 V HA -0.134 3.992 4.120 0.010 0.000 0.243 33 V C 2.243 178.204 176.094 -0.221 0.000 1.035 33 V CA 1.004 63.222 62.300 -0.136 0.000 1.035 33 V CB 0.343 32.095 31.823 -0.118 0.000 0.673 33 V HN 0.146 nan 8.190 nan 0.000 0.457 34 V N -1.455 118.259 119.914 -0.334 0.000 2.591 34 V HA -0.067 4.059 4.120 0.010 0.000 0.249 34 V C 0.678 176.245 176.094 -0.878 0.000 1.053 34 V CA 1.191 63.127 62.300 -0.606 0.000 1.068 34 V CB -0.486 30.884 31.823 -0.755 0.000 0.689 34 V HN 0.605 nan 8.190 nan 0.000 0.462 35 Y N 0.223 120.269 120.300 -0.424 0.000 2.658 35 Y HA 0.396 4.952 4.550 0.010 0.000 0.362 35 Y C -1.828 173.520 175.900 -0.919 0.000 1.017 35 Y CA -2.862 54.637 58.100 -1.001 0.000 1.134 35 Y CB 0.499 38.307 38.460 -1.088 0.000 1.144 35 Y HN 0.155 nan 8.280 nan 0.000 0.655 36 P HA -0.146 nan 4.420 nan 0.000 0.230 36 P C 1.065 178.368 177.300 0.004 0.000 1.158 36 P CA 1.134 64.164 63.100 -0.116 0.000 0.769 36 P CB -0.104 31.601 31.700 0.009 0.000 0.807 37 W N 0.867 122.217 121.300 0.082 0.000 2.465 37 W HA -0.082 4.583 4.660 0.009 0.000 0.268 37 W C 1.549 178.092 176.519 0.040 0.000 1.242 37 W CA 1.426 58.791 57.345 0.034 0.000 1.248 37 W CB -2.460 27.016 29.460 0.027 0.000 1.118 37 W HN -0.062 nan 8.180 nan 0.000 0.587 38 T N -1.500 112.984 114.554 -0.116 0.000 3.051 38 T HA -0.154 4.202 4.350 0.010 0.000 0.269 38 T C 1.466 176.302 174.700 0.226 0.000 1.127 38 T CA 1.354 63.523 62.100 0.115 0.000 1.107 38 T CB -0.532 68.386 68.868 0.083 0.000 0.898 38 T HN 0.464 nan 8.240 nan 0.000 0.517 39 Q N 1.047 120.921 119.800 0.122 0.000 2.437 39 Q HA -0.059 4.287 4.340 0.010 0.000 0.210 39 Q C 2.469 178.482 176.000 0.021 0.000 0.972 39 Q CA 0.857 56.756 55.803 0.160 0.000 0.903 39 Q CB -0.319 28.466 28.738 0.079 0.000 0.967 39 Q HN 0.761 nan 8.270 nan 0.000 0.486 40 R N -0.028 120.373 120.500 -0.165 0.000 2.200 40 R HA -0.140 4.206 4.340 0.010 0.000 0.234 40 R C 0.864 176.819 176.300 -0.575 0.000 1.127 40 R CA 1.345 57.210 56.100 -0.391 0.000 0.989 40 R CB -0.339 29.640 30.300 -0.534 0.000 0.869 40 R HN 0.229 nan 8.270 nan 0.000 0.459 41 F N -0.524 119.233 119.950 -0.321 0.000 2.765 41 F HA 0.268 4.800 4.527 0.008 0.000 0.302 41 F C 0.363 175.552 175.800 -1.018 0.000 1.111 41 F CA -0.081 57.502 58.000 -0.695 0.000 1.359 41 F CB 0.471 38.874 39.000 -0.995 0.000 1.097 41 F HN -0.109 nan 8.300 nan 0.000 0.577 42 F N -0.590 119.237 119.950 -0.204 0.000 2.810 42 F HA 0.237 4.769 4.527 0.009 0.000 0.353 42 F C 1.364 177.019 175.800 -0.242 0.000 1.227 42 F CA -0.414 57.274 58.000 -0.520 0.000 1.210 42 F CB 0.030 38.578 39.000 -0.754 0.000 1.039 42 F HN -0.170 nan 8.300 nan 0.000 0.509 43 E N 0.309 120.495 120.200 -0.022 0.000 2.204 43 E HA -0.159 4.197 4.350 0.010 0.000 0.195 43 E C 2.033 178.701 176.600 0.113 0.000 0.990 43 E CA 1.501 57.924 56.400 0.038 0.000 0.821 43 E CB -0.075 29.625 29.700 0.001 0.000 0.750 43 E HN 0.410 nan 8.360 nan 0.000 0.477 44 S N -0.758 115.046 115.700 0.174 0.000 2.631 44 S HA 0.114 4.590 4.470 0.010 0.000 0.217 44 S C 1.373 176.209 174.600 0.393 0.000 0.958 44 S CA -0.298 58.045 58.200 0.239 0.000 0.920 44 S CB -0.561 62.773 63.200 0.224 0.000 0.776 44 S HN 0.165 nan 8.310 nan 0.000 0.517 45 F N 2.184 122.193 119.950 0.099 0.000 2.797 45 F HA 0.327 4.858 4.527 0.007 0.000 0.302 45 F C 1.921 177.751 175.800 0.049 0.000 1.130 45 F CA -0.026 58.022 58.000 0.080 0.000 1.387 45 F CB 0.088 39.145 39.000 0.096 0.000 1.107 45 F HN 0.569 nan 8.300 nan 0.000 0.577 46 G N 0.612 109.545 108.800 0.221 0.000 2.503 46 G HA2 -0.289 3.677 3.960 0.010 0.000 0.235 46 G HA3 -0.289 3.677 3.960 0.010 0.000 0.235 46 G C -0.908 174.055 174.900 0.105 0.000 1.179 46 G CA -0.383 44.791 45.100 0.124 0.000 0.944 46 G HN 0.144 nan 8.290 nan 0.000 0.580 47 D N 1.471 121.915 120.400 0.073 0.000 2.338 47 D HA 0.484 5.130 4.640 0.010 0.000 0.255 47 D C 1.114 177.446 176.300 0.054 0.000 1.237 47 D CA 0.113 54.145 54.000 0.053 0.000 0.883 47 D CB 0.161 40.982 40.800 0.034 0.000 1.087 47 D HN 0.437 nan 8.370 nan 0.000 0.485 48 L N 2.908 124.160 121.223 0.049 0.000 3.267 48 L HA 0.077 4.423 4.340 0.010 0.000 0.289 48 L C 1.783 178.665 176.870 0.021 0.000 1.260 48 L CA -0.150 54.713 54.840 0.038 0.000 1.034 48 L CB 0.316 42.405 42.059 0.051 0.000 1.413 48 L HN 0.307 nan 8.230 nan 0.000 0.594 49 S N -1.197 114.514 115.700 0.018 0.000 2.436 49 S HA 0.003 4.479 4.470 0.010 0.000 0.228 49 S C 0.980 175.582 174.600 0.003 0.000 1.014 49 S CA 0.716 58.923 58.200 0.012 0.000 0.950 49 S CB -0.205 63.003 63.200 0.013 0.000 0.784 49 S HN 0.449 nan 8.310 nan 0.000 0.504 50 T N -2.880 111.673 114.554 -0.002 0.000 2.896 50 T HA 0.605 4.961 4.350 0.010 0.000 0.297 50 T C -2.776 171.913 174.700 -0.018 0.000 1.108 50 T CA -1.765 60.329 62.100 -0.010 0.000 1.004 50 T CB 1.598 70.461 68.868 -0.008 0.000 1.159 50 T HN -0.225 nan 8.240 nan 0.000 0.499 51 P HA -0.053 nan 4.420 nan 0.000 0.215 51 P C 1.096 178.378 177.300 -0.030 0.000 1.153 51 P CA 0.989 64.066 63.100 -0.037 0.000 0.853 51 P CB 0.040 31.712 31.700 -0.047 0.000 0.788 52 D N -0.530 119.856 120.400 -0.023 0.000 2.149 52 D HA -0.144 4.502 4.640 0.010 0.000 0.198 52 D C 1.929 178.221 176.300 -0.013 0.000 0.990 52 D CA 1.636 55.625 54.000 -0.018 0.000 0.839 52 D CB -0.473 40.318 40.800 -0.015 0.000 0.948 52 D HN 0.111 nan 8.370 nan 0.000 0.460 53 A N 0.827 123.642 122.820 -0.008 0.000 1.897 53 A HA -0.085 4.241 4.320 0.010 0.000 0.215 53 A C 2.585 180.170 177.584 0.002 0.000 1.181 53 A CA 0.836 52.873 52.037 -0.000 0.000 0.620 53 A CB -0.652 18.352 19.000 0.007 0.000 0.821 53 A HN 0.114 nan 8.150 nan 0.000 0.443 54 V N 0.089 120.001 119.914 -0.004 0.000 2.287 54 V HA -0.303 3.823 4.120 0.010 0.000 0.248 54 V C 2.653 178.740 176.094 -0.011 0.000 1.053 54 V CA 2.119 64.416 62.300 -0.005 0.000 1.027 54 V CB -0.680 31.130 31.823 -0.023 0.000 0.646 54 V HN 0.502 nan 8.190 nan 0.000 0.447 55 M N 0.373 119.960 119.600 -0.021 0.000 2.254 55 M HA 0.028 4.514 4.480 0.010 0.000 0.265 55 M C 2.091 178.380 176.300 -0.019 0.000 1.066 55 M CA 1.741 57.026 55.300 -0.025 0.000 1.123 55 M CB -1.533 31.048 32.600 -0.031 0.000 1.388 55 M HN 0.438 nan 8.290 nan 0.000 0.425 56 G N 0.073 108.864 108.800 -0.014 0.000 3.042 56 G HA2 -0.073 3.893 3.960 0.010 0.000 0.212 56 G HA3 -0.073 3.893 3.960 0.010 0.000 0.212 56 G C 0.579 175.473 174.900 -0.010 0.000 1.166 56 G CA -0.249 44.843 45.100 -0.013 0.000 0.767 56 G HN 0.382 nan 8.290 nan 0.000 0.546 57 N N 1.472 120.170 118.700 -0.004 0.000 2.452 57 N HA 0.103 4.849 4.740 0.010 0.000 0.266 57 N C -1.257 174.242 175.510 -0.019 0.000 1.175 57 N CA -1.572 51.478 53.050 -0.000 0.000 0.945 57 N CB 2.137 40.641 38.487 0.028 0.000 1.063 57 N HN -0.034 nan 8.380 nan 0.000 0.472 58 P HA -0.063 nan 4.420 nan 0.000 0.223 58 P C 0.556 177.800 177.300 -0.093 0.000 1.151 58 P CA 1.148 64.217 63.100 -0.051 0.000 0.787 58 P CB 0.489 32.160 31.700 -0.049 0.000 0.788 59 K N -0.386 119.921 120.400 -0.154 0.000 2.167 59 K HA 0.003 4.329 4.320 0.010 0.000 0.203 59 K C 2.037 178.474 176.600 -0.271 0.000 1.052 59 K CA 0.664 56.731 56.287 -0.367 0.000 0.956 59 K CB -0.442 31.628 32.500 -0.717 0.000 0.735 59 K HN -0.033 nan 8.250 nan 0.000 0.451 60 V N 1.922 121.826 119.914 -0.017 0.000 2.343 60 V HA -0.260 3.866 4.120 0.010 0.000 0.247 60 V C 1.988 178.118 176.094 0.060 0.000 1.051 60 V CA 1.734 64.103 62.300 0.114 0.000 1.036 60 V CB -0.334 31.528 31.823 0.066 0.000 0.654 60 V HN 0.270 nan 8.190 nan 0.000 0.451 61 K N 0.255 120.659 120.400 0.007 0.000 2.057 61 K HA -0.101 4.225 4.320 0.010 0.000 0.207 61 K C 2.312 178.916 176.600 0.008 0.000 1.049 61 K CA 1.482 57.767 56.287 -0.003 0.000 0.931 61 K CB -0.432 32.056 32.500 -0.020 0.000 0.714 61 K HN 0.465 nan 8.250 nan 0.000 0.440 62 A N 0.747 123.566 122.820 -0.001 0.000 1.898 62 A HA -0.212 4.114 4.320 0.010 0.000 0.216 62 A C 1.956 179.589 177.584 0.082 0.000 1.181 62 A CA 1.754 53.800 52.037 0.015 0.000 0.620 62 A CB -0.689 18.300 19.000 -0.018 0.000 0.819 62 A HN 0.350 nan 8.150 nan 0.000 0.442 63 H N -0.350 118.738 119.070 0.031 0.000 2.389 63 H HA 0.036 4.598 4.556 0.011 0.000 0.299 63 H C 2.156 177.556 175.328 0.121 0.000 1.081 63 H CA 1.503 57.635 56.048 0.141 0.000 1.345 63 H CB -0.539 29.421 29.762 0.331 0.000 1.393 63 H HN 0.338 nan 8.280 nan 0.000 0.520 64 G N 0.512 109.325 108.800 0.021 0.000 2.442 64 G HA2 -0.330 3.636 3.960 0.010 0.000 0.219 64 G HA3 -0.330 3.636 3.960 0.010 0.000 0.219 64 G C 1.715 176.591 174.900 -0.040 0.000 1.141 64 G CA 0.873 45.950 45.100 -0.038 0.000 0.763 64 G HN 0.453 nan 8.290 nan 0.000 0.554 65 K N 0.557 120.949 120.400 -0.015 0.000 2.057 65 K HA -0.052 4.274 4.320 0.010 0.000 0.206 65 K C 2.452 179.066 176.600 0.022 0.000 1.050 65 K CA 1.158 57.450 56.287 0.009 0.000 0.935 65 K CB -0.183 32.324 32.500 0.011 0.000 0.715 65 K HN 0.208 nan 8.250 nan 0.000 0.439 66 K N 0.345 120.740 120.400 -0.008 0.000 2.002 66 K HA -0.116 4.210 4.320 0.010 0.000 0.209 66 K C 2.097 178.703 176.600 0.011 0.000 1.048 66 K CA 1.583 57.875 56.287 0.009 0.000 0.930 66 K CB -0.187 32.321 32.500 0.014 0.000 0.714 66 K HN -0.005 nan 8.250 nan 0.000 0.438 67 V N 1.513 121.366 119.914 -0.102 0.000 2.287 67 V HA -0.231 3.895 4.120 0.010 0.000 0.248 67 V C 2.204 178.368 176.094 0.117 0.000 1.053 67 V CA 1.472 63.765 62.300 -0.012 0.000 1.027 67 V CB -0.320 31.446 31.823 -0.096 0.000 0.646 67 V HN 0.221 nan 8.190 nan 0.000 0.447 68 L N 0.751 122.041 121.223 0.112 0.000 2.240 68 L HA 0.099 4.445 4.340 0.010 0.000 0.211 68 L C 2.344 179.426 176.870 0.353 0.000 1.106 68 L CA 1.835 56.822 54.840 0.243 0.000 0.793 68 L CB -1.095 41.074 42.059 0.184 0.000 0.927 68 L HN 0.308 nan 8.230 nan 0.000 0.446 69 G N -1.276 107.663 108.800 0.232 0.000 2.408 69 G HA2 -0.224 3.742 3.960 0.010 0.000 0.217 69 G HA3 -0.224 3.742 3.960 0.010 0.000 0.217 69 G C 1.627 176.670 174.900 0.239 0.000 1.150 69 G CA 0.685 45.922 45.100 0.230 0.000 0.776 69 G HN 0.497 nan 8.290 nan 0.000 0.542 70 A N 0.271 123.232 122.820 0.235 0.000 1.929 70 A HA 0.151 4.477 4.320 0.010 0.000 0.216 70 A C 2.122 179.920 177.584 0.358 0.000 1.176 70 A CA 1.312 53.502 52.037 0.254 0.000 0.628 70 A CB -0.489 18.673 19.000 0.269 0.000 0.816 70 A HN 0.390 nan 8.150 nan 0.000 0.444 71 F N 0.786 120.863 119.950 0.211 0.000 2.134 71 F HA -0.152 4.380 4.527 0.009 0.000 0.299 71 F C 2.588 178.438 175.800 0.083 0.000 1.097 71 F CA 1.767 59.868 58.000 0.169 0.000 1.264 71 F CB -0.273 38.772 39.000 0.075 0.000 1.001 71 F HN 0.201 nan 8.300 nan 0.000 0.479 72 S N 0.224 116.107 115.700 0.306 0.000 2.359 72 S HA -0.222 4.254 4.470 0.010 0.000 0.224 72 S C 1.491 176.099 174.600 0.012 0.000 1.035 72 S CA 1.741 60.048 58.200 0.179 0.000 1.018 72 S CB -0.470 63.001 63.200 0.451 0.000 0.876 72 S HN 0.483 nan 8.310 nan 0.000 0.448 73 D N 0.496 120.939 120.400 0.071 0.000 2.264 73 D HA 0.011 4.657 4.640 0.010 0.000 0.208 73 D C 1.897 178.185 176.300 -0.019 0.000 0.966 73 D CA 0.879 54.897 54.000 0.030 0.000 0.864 73 D CB -0.761 40.061 40.800 0.036 0.000 0.933 73 D HN 0.485 nan 8.370 nan 0.000 0.499 74 G N 0.395 109.134 108.800 -0.102 0.000 2.448 74 G HA2 -0.165 3.801 3.960 0.010 0.000 0.218 74 G HA3 -0.165 3.801 3.960 0.010 0.000 0.218 74 G C 1.432 176.212 174.900 -0.200 0.000 1.135 74 G CA 0.023 45.044 45.100 -0.132 0.000 0.784 74 G HN 0.170 nan 8.290 nan 0.000 0.543 75 L N 1.110 122.122 121.223 -0.351 0.000 2.362 75 L HA 0.191 4.537 4.340 0.010 0.000 0.219 75 L C 2.868 179.574 176.870 -0.272 0.000 1.134 75 L CA 1.092 55.702 54.840 -0.383 0.000 0.807 75 L CB -0.499 41.241 42.059 -0.532 0.000 0.927 75 L HN 0.276 nan 8.230 nan 0.000 0.447 76 A N -2.319 120.345 122.820 -0.259 0.000 2.218 76 A HA -0.006 4.320 4.320 0.010 0.000 0.209 76 A C 0.438 177.598 177.584 -0.706 0.000 1.168 76 A CA 0.355 52.143 52.037 -0.414 0.000 0.804 76 A CB -0.690 18.076 19.000 -0.390 0.000 0.834 76 A HN 0.565 nan 8.150 nan 0.000 0.482 77 H N -1.207 117.768 119.070 -0.158 0.000 2.779 77 H HA 0.355 4.917 4.556 0.010 0.000 0.230 77 H C 0.730 175.978 175.328 -0.133 0.000 1.365 77 H CA -0.379 55.583 56.048 -0.142 0.000 1.086 77 H CB 0.097 29.759 29.762 -0.167 0.000 2.038 77 H HN 0.209 nan 8.280 nan 0.000 0.558 78 L N 0.015 121.187 121.223 -0.085 0.000 2.353 78 L HA -0.129 4.217 4.340 0.010 0.000 0.220 78 L C 0.989 177.825 176.870 -0.057 0.000 1.133 78 L CA 1.264 56.047 54.840 -0.095 0.000 0.798 78 L CB 0.121 42.097 42.059 -0.139 0.000 0.922 78 L HN 0.505 nan 8.230 nan 0.000 0.445 79 D N -0.790 119.586 120.400 -0.039 0.000 2.339 79 D HA 0.001 4.647 4.640 0.010 0.000 0.217 79 D C 0.355 176.646 176.300 -0.014 0.000 1.050 79 D CA 0.406 54.391 54.000 -0.024 0.000 0.856 79 D CB 0.284 41.069 40.800 -0.025 0.000 0.922 79 D HN 0.138 nan 8.370 nan 0.000 0.518 80 N N 0.770 119.466 118.700 -0.008 0.000 2.666 80 N HA 0.106 4.852 4.740 0.010 0.000 0.253 80 N C 0.816 176.309 175.510 -0.029 0.000 1.621 80 N CA -0.087 52.949 53.050 -0.023 0.000 0.785 80 N CB 0.177 38.645 38.487 -0.032 0.000 1.332 80 N HN -0.064 nan 8.380 nan 0.000 0.514 81 L N 0.332 121.554 121.223 -0.001 0.000 2.083 81 L HA -0.062 4.284 4.340 0.010 0.000 0.209 81 L C 2.111 179.038 176.870 0.095 0.000 1.083 81 L CA 1.056 55.940 54.840 0.073 0.000 0.752 81 L CB 0.006 42.114 42.059 0.081 0.000 0.899 81 L HN 0.298 nan 8.230 nan 0.000 0.433 82 K N -0.123 120.279 120.400 0.004 0.000 2.026 82 K HA -0.138 4.189 4.320 0.010 0.000 0.208 82 K C 2.057 178.662 176.600 0.008 0.000 1.048 82 K CA 1.444 57.720 56.287 -0.018 0.000 0.929 82 K CB -0.392 31.998 32.500 -0.184 0.000 0.713 82 K HN 0.386 nan 8.250 nan 0.000 0.439 83 G N -0.034 108.741 108.800 -0.042 0.000 2.421 83 G HA2 -0.170 3.796 3.960 0.010 0.000 0.217 83 G HA3 -0.170 3.796 3.960 0.010 0.000 0.217 83 G C 1.398 176.220 174.900 -0.130 0.000 1.143 83 G CA 0.890 45.954 45.100 -0.060 0.000 0.784 83 G HN 0.212 nan 8.290 nan 0.000 0.541 84 T N 0.578 115.003 114.554 -0.216 0.000 2.788 84 T HA -0.052 4.304 4.350 0.010 0.000 0.268 84 T C 1.557 175.965 174.700 -0.488 0.000 1.044 84 T CA 0.808 62.637 62.100 -0.452 0.000 1.139 84 T CB -0.263 68.239 68.868 -0.611 0.000 0.867 84 T HN 0.307 nan 8.240 nan 0.000 0.454 85 F N 0.214 120.120 119.950 -0.074 0.000 2.653 85 F HA 0.487 5.019 4.527 0.009 0.000 0.304 85 F C 2.046 177.839 175.800 -0.010 0.000 1.092 85 F CA -0.514 57.452 58.000 -0.056 0.000 1.279 85 F CB -0.029 38.918 39.000 -0.088 0.000 1.044 85 F HN 0.071 nan 8.300 nan 0.000 0.564 86 A N 0.087 122.976 122.820 0.115 0.000 1.908 86 A HA -0.183 4.143 4.320 0.010 0.000 0.218 86 A C 2.258 179.903 177.584 0.103 0.000 1.181 86 A CA 2.492 54.603 52.037 0.124 0.000 0.627 86 A CB -1.075 17.974 19.000 0.082 0.000 0.818 86 A HN 0.292 nan 8.150 nan 0.000 0.445 87 T N 0.412 115.007 114.554 0.068 0.000 2.746 87 T HA -0.073 4.283 4.350 0.010 0.000 0.267 87 T C 1.786 176.550 174.700 0.106 0.000 1.039 87 T CA 1.430 63.566 62.100 0.060 0.000 1.142 87 T CB -0.349 68.536 68.868 0.029 0.000 0.866 87 T HN 0.354 nan 8.240 nan 0.000 0.444 88 L N 0.835 122.154 121.223 0.161 0.000 2.141 88 L HA -0.058 4.288 4.340 0.010 0.000 0.209 88 L C 2.859 179.910 176.870 0.302 0.000 1.094 88 L CA 0.795 55.790 54.840 0.259 0.000 0.763 88 L CB -0.519 41.727 42.059 0.310 0.000 0.908 88 L HN 0.300 nan 8.230 nan 0.000 0.437 89 S N 0.011 115.834 115.700 0.206 0.000 2.356 89 S HA -0.271 4.205 4.470 0.010 0.000 0.223 89 S C 1.953 176.637 174.600 0.141 0.000 1.032 89 S CA 1.826 60.154 58.200 0.214 0.000 1.005 89 S CB -0.099 63.232 63.200 0.219 0.000 0.867 89 S HN 0.519 nan 8.310 nan 0.000 0.449 90 E N -0.037 120.212 120.200 0.081 0.000 2.110 90 E HA -0.173 4.183 4.350 0.010 0.000 0.193 90 E C 2.142 178.726 176.600 -0.026 0.000 0.988 90 E CA 1.290 57.689 56.400 -0.000 0.000 0.804 90 E CB -0.317 29.389 29.700 0.010 0.000 0.745 90 E HN 0.505 nan 8.360 nan 0.000 0.458 91 L N 0.679 121.918 121.223 0.028 0.000 2.046 91 L HA -0.176 4.170 4.340 0.010 0.000 0.208 91 L C 1.969 178.783 176.870 -0.094 0.000 1.077 91 L CA 2.134 56.954 54.840 -0.033 0.000 0.747 91 L CB -0.529 41.522 42.059 -0.013 0.000 0.896 91 L HN 0.191 nan 8.230 nan 0.000 0.432 92 H N -2.338 116.726 119.070 -0.011 0.000 2.462 92 H HA -0.124 4.440 4.556 0.013 0.000 0.292 92 H C 2.321 177.582 175.328 -0.111 0.000 1.049 92 H CA 1.582 57.660 56.048 0.049 0.000 1.334 92 H CB -0.321 29.648 29.762 0.345 0.000 1.404 92 H HN 0.554 nan 8.280 nan 0.000 0.544 93 C N 0.232 119.327 119.300 -0.343 0.000 2.543 93 C HA -0.079 4.387 4.460 0.010 0.000 0.281 93 C C 2.167 176.937 174.990 -0.367 0.000 1.276 93 C CA 1.053 59.640 59.018 -0.719 0.000 1.700 93 C CB -0.381 26.620 27.740 -1.231 0.000 2.093 93 C HN 0.527 nan 8.230 nan 0.000 0.488 94 D N 0.086 120.326 120.400 -0.266 0.000 2.213 94 D HA -0.010 4.636 4.640 0.010 0.000 0.205 94 D C 2.277 178.385 176.300 -0.320 0.000 0.961 94 D CA 0.961 54.855 54.000 -0.178 0.000 0.853 94 D CB -0.195 40.579 40.800 -0.043 0.000 0.967 94 D HN 0.615 nan 8.370 nan 0.000 0.496 95 K N -0.176 120.011 120.400 -0.354 0.000 2.262 95 K HA 0.224 4.550 4.320 0.010 0.000 0.200 95 K C 2.037 178.337 176.600 -0.499 0.000 1.058 95 K CA 0.124 56.206 56.287 -0.342 0.000 0.974 95 K CB 0.501 32.897 32.500 -0.173 0.000 0.910 95 K HN 0.134 nan 8.250 nan 0.000 0.484 96 L N 0.485 121.447 121.223 -0.435 0.000 2.513 96 L HA 0.119 4.465 4.340 0.010 0.000 0.222 96 L C -0.191 176.587 176.870 -0.152 0.000 1.096 96 L CA 0.097 54.773 54.840 -0.273 0.000 0.857 96 L CB -0.420 41.484 42.059 -0.258 0.000 1.026 96 L HN 0.307 nan 8.230 nan 0.000 0.469 97 H N -0.733 118.353 119.070 0.026 0.000 2.756 97 H HA -0.103 4.458 4.556 0.008 0.000 0.315 97 H C -0.315 175.109 175.328 0.160 0.000 1.210 97 H CA 0.114 56.215 56.048 0.089 0.000 1.150 97 H CB -2.128 27.692 29.762 0.097 0.000 1.463 97 H HN 0.053 nan 8.280 nan 0.000 0.427 98 V N 1.612 121.593 119.914 0.112 0.000 2.385 98 V HA 0.032 4.158 4.120 0.010 0.000 0.269 98 V C 1.001 177.076 176.094 -0.032 0.000 1.043 98 V CA -0.550 61.630 62.300 -0.200 0.000 0.906 98 V CB 1.699 33.292 31.823 -0.383 0.000 0.995 98 V HN 0.307 nan 8.190 nan 0.000 0.467 99 D N 8.008 128.418 120.400 0.017 0.000 2.487 99 D HA 0.045 4.691 4.640 0.010 0.000 0.243 99 D C -1.540 174.495 176.300 -0.443 0.000 1.154 99 D CA -1.499 52.449 54.000 -0.086 0.000 0.876 99 D CB 1.745 42.571 40.800 0.043 0.000 1.161 99 D HN 0.242 nan 8.370 nan 0.000 0.478 100 P HA -0.085 nan 4.420 nan 0.000 0.230 100 P C 0.927 177.922 177.300 -0.509 0.000 1.158 100 P CA 0.521 63.112 63.100 -0.848 0.000 0.769 100 P CB 0.286 31.648 31.700 -0.564 0.000 0.807 101 E N 0.597 120.620 120.200 -0.295 0.000 2.171 101 E HA -0.210 4.146 4.350 0.010 0.000 0.197 101 E C 1.763 178.259 176.600 -0.173 0.000 0.997 101 E CA 1.305 57.611 56.400 -0.157 0.000 0.810 101 E CB -0.917 28.742 29.700 -0.067 0.000 0.738 101 E HN 0.144 nan 8.360 nan 0.000 0.467 102 N N -0.469 118.065 118.700 -0.278 0.000 2.223 102 N HA -0.151 4.595 4.740 0.010 0.000 0.185 102 N C 1.332 176.757 175.510 -0.141 0.000 1.016 102 N CA 1.111 54.035 53.050 -0.209 0.000 0.863 102 N CB -0.262 38.071 38.487 -0.257 0.000 0.983 102 N HN 0.251 nan 8.380 nan 0.000 0.429 103 F N 1.611 121.514 119.950 -0.078 0.000 2.186 103 F HA 0.030 4.562 4.527 0.008 0.000 0.299 103 F C 2.384 178.144 175.800 -0.067 0.000 1.090 103 F CA 0.533 58.479 58.000 -0.089 0.000 1.307 103 F CB -0.602 38.318 39.000 -0.134 0.000 1.019 103 F HN -0.050 nan 8.300 nan 0.000 0.489 104 R N 0.242 120.793 120.500 0.084 0.000 2.075 104 R HA -0.092 4.254 4.340 0.010 0.000 0.232 104 R C 2.218 178.512 176.300 -0.010 0.000 1.126 104 R CA 1.219 57.340 56.100 0.034 0.000 0.963 104 R CB -0.775 29.527 30.300 0.003 0.000 0.858 104 R HN 0.305 nan 8.270 nan 0.000 0.435 105 L N 0.512 121.689 121.223 -0.077 0.000 2.046 105 L HA -0.184 4.162 4.340 0.010 0.000 0.208 105 L C 2.437 179.277 176.870 -0.051 0.000 1.077 105 L CA 0.769 55.503 54.840 -0.176 0.000 0.747 105 L CB -0.443 41.401 42.059 -0.358 0.000 0.896 105 L HN 0.175 nan 8.230 nan 0.000 0.432 106 L N 0.256 121.482 121.223 0.005 0.000 2.131 106 L HA -0.062 4.284 4.340 0.010 0.000 0.210 106 L C 2.315 179.195 176.870 0.017 0.000 1.092 106 L CA 1.933 56.793 54.840 0.033 0.000 0.759 106 L CB -0.944 41.156 42.059 0.068 0.000 0.903 106 L HN 0.129 nan 8.230 nan 0.000 0.435 107 G N -0.686 108.135 108.800 0.034 0.000 2.421 107 G HA2 -0.315 3.651 3.960 0.010 0.000 0.216 107 G HA3 -0.315 3.651 3.960 0.010 0.000 0.216 107 G C 1.441 176.378 174.900 0.061 0.000 1.171 107 G CA 0.851 45.979 45.100 0.047 0.000 0.775 107 G HN 0.441 nan 8.290 nan 0.000 0.543 108 N N 0.221 118.958 118.700 0.062 0.000 2.188 108 N HA -0.073 4.673 4.740 0.010 0.000 0.184 108 N C 2.316 177.876 175.510 0.083 0.000 1.018 108 N CA 0.878 53.978 53.050 0.084 0.000 0.858 108 N CB -0.448 38.087 38.487 0.080 0.000 0.989 108 N HN 0.181 nan 8.380 nan 0.000 0.426 109 V N 1.260 121.222 119.914 0.081 0.000 2.407 109 V HA -0.160 3.966 4.120 0.010 0.000 0.248 109 V C 2.308 178.405 176.094 0.006 0.000 1.055 109 V CA 0.919 63.256 62.300 0.063 0.000 1.049 109 V CB -0.480 31.392 31.823 0.082 0.000 0.662 109 V HN 0.206 nan 8.190 nan 0.000 0.455 110 L N 0.016 121.231 121.223 -0.013 0.000 2.046 110 L HA -0.120 4.226 4.340 0.010 0.000 0.208 110 L C 2.356 179.194 176.870 -0.054 0.000 1.077 110 L CA 1.874 56.681 54.840 -0.055 0.000 0.747 110 L CB -0.561 41.432 42.059 -0.110 0.000 0.896 110 L HN 0.130 nan 8.230 nan 0.000 0.432 111 V N -1.177 118.744 119.914 0.011 0.000 2.343 111 V HA -0.354 3.772 4.120 0.010 0.000 0.247 111 V C 2.638 178.680 176.094 -0.088 0.000 1.051 111 V CA 1.879 64.195 62.300 0.027 0.000 1.036 111 V CB -0.789 31.152 31.823 0.198 0.000 0.654 111 V HN 0.647 nan 8.190 nan 0.000 0.451 112 C N -0.756 118.531 119.300 -0.022 0.000 2.425 112 C HA -0.103 4.363 4.460 0.010 0.000 0.277 112 C C 2.739 177.682 174.990 -0.078 0.000 1.280 112 C CA 0.820 59.818 59.018 -0.034 0.000 1.744 112 C CB -0.839 26.896 27.740 -0.009 0.000 1.989 112 C HN 0.446 nan 8.230 nan 0.000 0.491 113 V N 0.959 120.823 119.914 -0.085 0.000 2.358 113 V HA -0.198 3.928 4.120 0.010 0.000 0.246 113 V C 2.325 178.354 176.094 -0.109 0.000 1.047 113 V CA 1.739 64.002 62.300 -0.061 0.000 1.035 113 V CB -0.589 31.191 31.823 -0.071 0.000 0.658 113 V HN 0.554 nan 8.190 nan 0.000 0.452 114 L N 0.158 121.231 121.223 -0.249 0.000 2.046 114 L HA -0.173 4.173 4.340 0.010 0.000 0.208 114 L C 2.749 179.335 176.870 -0.473 0.000 1.077 114 L CA 1.634 56.268 54.840 -0.343 0.000 0.747 114 L CB -0.860 40.803 42.059 -0.660 0.000 0.896 114 L HN 0.362 nan 8.230 nan 0.000 0.432 115 A N -1.019 121.384 122.820 -0.696 0.000 1.902 115 A HA -0.279 4.047 4.320 0.010 0.000 0.217 115 A C 2.279 179.840 177.584 -0.038 0.000 1.181 115 A CA 1.715 53.558 52.037 -0.322 0.000 0.623 115 A CB -0.980 17.979 19.000 -0.067 0.000 0.818 115 A HN 0.530 nan 8.150 nan 0.000 0.443 116 H N -2.061 116.932 119.070 -0.129 0.000 2.387 116 H HA -0.211 4.351 4.556 0.010 0.000 0.299 116 H C 2.144 177.399 175.328 -0.122 0.000 1.090 116 H CA 2.066 58.061 56.048 -0.090 0.000 1.332 116 H CB -0.057 29.656 29.762 -0.082 0.000 1.386 116 H HN 0.704 nan 8.280 nan 0.000 0.516 117 H N -0.575 118.290 119.070 -0.342 0.000 2.363 117 H HA -0.061 4.502 4.556 0.011 0.000 0.301 117 H C 1.508 176.460 175.328 -0.627 0.000 1.074 117 H CA 1.941 57.629 56.048 -0.601 0.000 1.354 117 H CB -0.210 29.115 29.762 -0.729 0.000 1.397 117 H HN 0.254 nan 8.280 nan 0.000 0.516 118 F N -0.545 119.305 119.950 -0.166 0.000 2.746 118 F HA 0.216 4.748 4.527 0.010 0.000 0.297 118 F C 1.973 177.738 175.800 -0.058 0.000 1.113 118 F CA 0.341 58.273 58.000 -0.114 0.000 1.367 118 F CB 0.272 39.286 39.000 0.023 0.000 1.111 118 F HN 0.462 nan 8.300 nan 0.000 0.590 119 G N 1.968 110.817 108.800 0.081 0.000 2.583 119 G HA2 -0.479 3.487 3.960 0.010 0.000 0.292 119 G HA3 -0.479 3.487 3.960 0.010 0.000 0.292 119 G C 1.146 176.138 174.900 0.153 0.000 1.203 119 G CA 0.716 45.860 45.100 0.073 0.000 0.987 119 G HN 0.453 nan 8.290 nan 0.000 0.554 120 K N 1.012 121.475 120.400 0.105 0.000 2.362 120 K HA 0.125 4.451 4.320 0.010 0.000 0.200 120 K C 2.051 178.723 176.600 0.121 0.000 1.046 120 K CA 1.983 58.331 56.287 0.102 0.000 0.952 120 K CB -0.046 32.491 32.500 0.061 0.000 0.753 120 K HN 0.613 nan 8.250 nan 0.000 0.466 121 E N 0.357 120.648 120.200 0.152 0.000 2.268 121 E HA -0.144 4.212 4.350 0.010 0.000 0.195 121 E C -0.319 176.388 176.600 0.178 0.000 0.995 121 E CA 0.257 56.742 56.400 0.143 0.000 0.836 121 E CB 0.018 29.811 29.700 0.155 0.000 0.763 121 E HN 0.397 nan 8.360 nan 0.000 0.491 122 F N 2.838 122.834 119.950 0.077 0.000 2.626 122 F HA 0.104 4.637 4.527 0.010 0.000 0.353 122 F C 0.155 175.994 175.800 0.064 0.000 1.230 122 F CA -0.289 57.751 58.000 0.067 0.000 1.298 122 F CB -0.393 38.669 39.000 0.104 0.000 1.670 122 F HN -0.160 nan 8.300 nan 0.000 0.633 123 T N 1.677 116.178 114.554 -0.088 0.000 2.766 123 T HA 0.213 4.569 4.350 0.010 0.000 0.295 123 T C -1.589 173.010 174.700 -0.168 0.000 1.024 123 T CA -1.449 60.605 62.100 -0.077 0.000 1.018 123 T CB 1.052 69.893 68.868 -0.045 0.000 1.002 123 T HN 0.161 nan 8.240 nan 0.000 0.532 124 P HA -0.011 nan 4.420 nan 0.000 0.216 124 P C -1.496 175.743 177.300 -0.102 0.000 1.153 124 P CA 1.183 64.236 63.100 -0.079 0.000 0.858 124 P CB -1.138 30.548 31.700 -0.024 0.000 0.789 125 P HA -0.079 nan 4.420 nan 0.000 0.217 125 P C 1.587 178.825 177.300 -0.104 0.000 1.151 125 P CA 0.937 63.993 63.100 -0.074 0.000 0.828 125 P CB -0.393 31.277 31.700 -0.050 0.000 0.788 126 V N 0.122 119.936 119.914 -0.166 0.000 2.358 126 V HA -0.270 3.856 4.120 0.010 0.000 0.246 126 V C 2.727 178.657 176.094 -0.272 0.000 1.047 126 V CA 1.905 64.097 62.300 -0.180 0.000 1.035 126 V CB -1.250 30.440 31.823 -0.221 0.000 0.658 126 V HN 0.190 nan 8.190 nan 0.000 0.452 127 Q N 0.174 119.616 119.800 -0.596 0.000 2.061 127 Q HA -0.256 4.090 4.340 0.010 0.000 0.204 127 Q C 2.234 178.218 176.000 -0.026 0.000 0.984 127 Q CA 2.252 57.809 55.803 -0.410 0.000 0.846 127 Q CB -0.309 28.258 28.738 -0.285 0.000 0.902 127 Q HN 0.621 nan 8.270 nan 0.000 0.421 128 A N 0.652 123.445 122.820 -0.044 0.000 1.933 128 A HA -0.115 4.211 4.320 0.010 0.000 0.218 128 A C 2.262 179.858 177.584 0.021 0.000 1.175 128 A CA 1.670 53.712 52.037 0.009 0.000 0.628 128 A CB -0.892 18.103 19.000 -0.008 0.000 0.814 128 A HN 0.587 nan 8.150 nan 0.000 0.444 129 A N -1.465 121.352 122.820 -0.005 0.000 1.877 129 A HA -0.085 4.241 4.320 0.010 0.000 0.216 129 A C 2.084 179.637 177.584 -0.051 0.000 1.186 129 A CA 1.532 53.538 52.037 -0.051 0.000 0.620 129 A CB -0.812 18.127 19.000 -0.101 0.000 0.822 129 A HN 0.561 nan 8.150 nan 0.000 0.443 130 Y N 0.260 120.591 120.300 0.052 0.000 2.274 130 Y HA -0.202 4.354 4.550 0.010 0.000 0.290 130 Y C 2.837 178.818 175.900 0.135 0.000 1.145 130 Y CA 1.748 59.935 58.100 0.145 0.000 1.203 130 Y CB -0.032 38.605 38.460 0.295 0.000 0.984 130 Y HN 0.329 nan 8.280 nan 0.000 0.533 131 Q N 0.363 120.305 119.800 0.237 0.000 2.124 131 Q HA -0.187 4.159 4.340 0.010 0.000 0.202 131 Q C 2.011 178.073 176.000 0.104 0.000 0.977 131 Q CA 1.332 57.235 55.803 0.168 0.000 0.850 131 Q CB -0.248 28.565 28.738 0.125 0.000 0.901 131 Q HN 0.516 nan 8.270 nan 0.000 0.429 132 K N -0.019 120.417 120.400 0.060 0.000 2.097 132 K HA -0.067 4.259 4.320 0.010 0.000 0.205 132 K C 2.182 178.788 176.600 0.010 0.000 1.050 132 K CA 0.979 57.281 56.287 0.024 0.000 0.938 132 K CB 0.041 32.539 32.500 -0.004 0.000 0.718 132 K HN -0.009 nan 8.250 nan 0.000 0.442 133 V N 1.350 121.261 119.914 -0.006 0.000 2.307 133 V HA -0.205 3.921 4.120 0.010 0.000 0.245 133 V C 2.359 178.486 176.094 0.055 0.000 1.045 133 V CA 1.812 64.089 62.300 -0.037 0.000 1.024 133 V CB -0.358 31.385 31.823 -0.134 0.000 0.651 133 V HN 0.233 nan 8.190 nan 0.000 0.449 134 V N -0.835 119.184 119.914 0.175 0.000 2.515 134 V HA -0.071 4.055 4.120 0.010 0.000 0.250 134 V C 2.433 178.590 176.094 0.105 0.000 1.058 134 V CA 1.755 64.185 62.300 0.217 0.000 1.064 134 V CB -1.218 30.744 31.823 0.231 0.000 0.675 134 V HN 0.365 nan 8.190 nan 0.000 0.461 135 A N 1.411 124.276 122.820 0.075 0.000 1.930 135 A HA 0.086 4.412 4.320 0.010 0.000 0.217 135 A C 2.378 179.969 177.584 0.012 0.000 1.175 135 A CA 1.846 53.909 52.037 0.043 0.000 0.627 135 A CB -1.430 17.594 19.000 0.040 0.000 0.815 135 A HN 0.691 nan 8.150 nan 0.000 0.443 136 G N -0.625 108.174 108.800 -0.002 0.000 2.402 136 G HA2 -0.080 3.886 3.960 0.010 0.000 0.216 136 G HA3 -0.080 3.886 3.960 0.010 0.000 0.216 136 G C 1.494 176.354 174.900 -0.066 0.000 1.162 136 G CA 1.201 46.284 45.100 -0.029 0.000 0.777 136 G HN 0.304 nan 8.290 nan 0.000 0.539 137 V N 1.502 121.357 119.914 -0.098 0.000 2.358 137 V HA -0.092 4.034 4.120 0.010 0.000 0.246 137 V C 3.320 179.246 176.094 -0.280 0.000 1.047 137 V CA 1.930 64.077 62.300 -0.255 0.000 1.035 137 V CB -0.774 30.902 31.823 -0.246 0.000 0.658 137 V HN 0.462 nan 8.190 nan 0.000 0.452 138 A N 0.390 123.135 122.820 -0.125 0.000 1.902 138 A HA -0.239 4.087 4.320 0.010 0.000 0.217 138 A C 2.052 179.613 177.584 -0.038 0.000 1.181 138 A CA 2.123 54.122 52.037 -0.063 0.000 0.623 138 A CB -0.664 18.376 19.000 0.067 0.000 0.818 138 A HN 0.581 nan 8.150 nan 0.000 0.443 139 N N 0.298 118.983 118.700 -0.025 0.000 2.188 139 N HA -0.052 4.694 4.740 0.010 0.000 0.184 139 N C 1.834 177.352 175.510 0.014 0.000 1.018 139 N CA 1.447 54.503 53.050 0.009 0.000 0.858 139 N CB -0.541 37.951 38.487 0.008 0.000 0.989 139 N HN 0.468 nan 8.380 nan 0.000 0.426 140 A N 0.859 123.653 122.820 -0.045 0.000 1.898 140 A HA -0.015 4.311 4.320 0.010 0.000 0.216 140 A C 2.292 179.878 177.584 0.004 0.000 1.181 140 A CA 0.822 52.860 52.037 0.001 0.000 0.620 140 A CB -0.657 18.370 19.000 0.044 0.000 0.819 140 A HN 0.224 nan 8.150 nan 0.000 0.442 141 L N -1.019 120.072 121.223 -0.221 0.000 2.291 141 L HA -0.101 4.245 4.340 0.010 0.000 0.214 141 L C 2.731 179.640 176.870 0.064 0.000 1.120 141 L CA 0.781 55.428 54.840 -0.320 0.000 0.799 141 L CB -0.234 41.151 42.059 -1.123 0.000 0.925 141 L HN 0.447 nan 8.230 nan 0.000 0.446 142 A N -1.904 120.987 122.820 0.119 0.000 2.218 142 A HA -0.154 4.172 4.320 0.010 0.000 0.209 142 A C 2.086 179.849 177.584 0.299 0.000 1.168 142 A CA 0.335 52.456 52.037 0.141 0.000 0.804 142 A CB -0.703 18.307 19.000 0.017 0.000 0.834 142 A HN 0.458 nan 8.150 nan 0.000 0.482 143 H N 0.069 119.252 119.070 0.188 0.000 2.428 143 H HA 0.019 4.581 4.556 0.010 0.000 0.296 143 H C 0.560 176.009 175.328 0.202 0.000 1.062 143 H CA 1.181 57.322 56.048 0.154 0.000 1.350 143 H CB 0.256 30.077 29.762 0.098 0.000 1.403 143 H HN 0.174 nan 8.280 nan 0.000 0.533 144 K N 0.658 121.140 120.400 0.136 0.000 2.437 144 K HA 0.030 4.356 4.320 0.010 0.000 0.198 144 K C -0.470 176.231 176.600 0.168 0.000 1.024 144 K CA -0.209 56.100 56.287 0.036 0.000 1.148 144 K CB -0.497 32.036 32.500 0.055 0.000 0.860 144 K HN 0.312 nan 8.250 nan 0.000 0.515 145 Y N 1.443 121.803 120.300 0.100 0.000 2.411 145 Y HA -0.004 4.553 4.550 0.011 0.000 0.333 145 Y C 1.183 177.178 175.900 0.158 0.000 1.186 145 Y CA 0.148 58.327 58.100 0.131 0.000 1.381 145 Y CB 0.501 39.010 38.460 0.081 0.000 1.273 145 Y HN 0.296 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.132 119.070 0.104 0.000 2.539 146 H HA 0.000 4.561 4.556 0.009 0.000 0.296 146 H CA 0.000 56.085 56.048 0.061 0.000 1.023 146 H CB 0.000 29.769 29.762 0.011 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496