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 1y4v_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHADKLHVDP 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 0.000 176.321 176.300 0.036 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 H N 3.288 122.335 119.070 -0.038 0.000 2.508 2 H HA 0.440 4.995 4.556 -0.003 0.000 0.224 2 H C -1.319 173.983 175.328 -0.044 0.000 1.723 2 H CA -0.436 55.591 56.048 -0.036 0.000 1.251 2 H CB 0.498 30.244 29.762 -0.026 0.000 1.627 2 H HN 0.458 nan 8.280 nan 0.000 0.543 3 L N 3.486 124.555 121.223 -0.255 0.000 2.260 3 L HA 0.075 4.414 4.340 -0.002 0.000 0.289 3 L C 1.056 177.720 176.870 -0.343 0.000 1.057 3 L CA -0.142 54.540 54.840 -0.263 0.000 0.811 3 L CB 1.361 43.312 42.059 -0.179 0.000 1.184 3 L HN 0.480 nan 8.230 nan 0.000 0.429 4 T N 1.332 115.671 114.554 -0.359 0.000 2.898 4 T HA 0.215 4.564 4.350 -0.002 0.000 0.301 4 T C -1.695 172.903 174.700 -0.170 0.000 1.049 4 T CA -1.357 60.579 62.100 -0.274 0.000 1.095 4 T CB 0.913 69.659 68.868 -0.203 0.000 0.976 4 T HN 0.382 nan 8.240 nan 0.000 0.539 5 P HA -0.195 nan 4.420 nan 0.000 0.216 5 P C 1.656 178.904 177.300 -0.087 0.000 1.154 5 P CA 1.322 64.365 63.100 -0.095 0.000 0.865 5 P CB 0.018 31.676 31.700 -0.070 0.000 0.789 6 E N 0.141 120.293 120.200 -0.079 0.000 2.204 6 E HA -0.193 4.155 4.350 -0.002 0.000 0.194 6 E C 1.722 178.275 176.600 -0.079 0.000 0.989 6 E CA 1.203 57.564 56.400 -0.066 0.000 0.824 6 E CB -0.953 28.715 29.700 -0.052 0.000 0.756 6 E HN 0.423 nan 8.360 nan 0.000 0.477 7 E N 1.050 121.188 120.200 -0.104 0.000 2.112 7 E HA -0.100 4.248 4.350 -0.002 0.000 0.190 7 E C 2.082 178.597 176.600 -0.142 0.000 0.979 7 E CA 0.863 57.191 56.400 -0.120 0.000 0.814 7 E CB 0.004 29.622 29.700 -0.137 0.000 0.762 7 E HN 0.182 nan 8.360 nan 0.000 0.460 8 K N 0.852 121.169 120.400 -0.140 0.000 2.155 8 K HA -0.106 4.213 4.320 -0.002 0.000 0.203 8 K C 2.251 178.784 176.600 -0.112 0.000 1.052 8 K CA 1.350 57.550 56.287 -0.145 0.000 0.948 8 K CB -0.023 32.396 32.500 -0.135 0.000 0.728 8 K HN 0.004 nan 8.250 nan 0.000 0.448 9 S N 0.039 115.689 115.700 -0.084 0.000 2.387 9 S HA -0.060 4.408 4.470 -0.002 0.000 0.226 9 S C 2.107 176.685 174.600 -0.037 0.000 1.026 9 S CA 0.927 59.095 58.200 -0.053 0.000 0.972 9 S CB -0.252 62.923 63.200 -0.042 0.000 0.814 9 S HN 0.404 nan 8.310 nan 0.000 0.477 10 A N 0.997 123.787 122.820 -0.050 0.000 1.930 10 A HA 0.093 4.412 4.320 -0.002 0.000 0.217 10 A C 2.400 179.979 177.584 -0.007 0.000 1.175 10 A CA 1.604 53.624 52.037 -0.027 0.000 0.627 10 A CB -1.039 17.934 19.000 -0.044 0.000 0.815 10 A HN 0.474 nan 8.150 nan 0.000 0.443 11 V N -0.699 119.145 119.914 -0.118 0.000 2.307 11 V HA -0.198 3.920 4.120 -0.002 0.000 0.245 11 V C 2.763 178.875 176.094 0.029 0.000 1.045 11 V CA 2.481 64.625 62.300 -0.259 0.000 1.024 11 V CB -1.006 30.515 31.823 -0.504 0.000 0.651 11 V HN 0.581 nan 8.190 nan 0.000 0.449 12 T N 0.098 114.654 114.554 0.004 0.000 2.746 12 T HA -0.142 4.206 4.350 -0.002 0.000 0.267 12 T C 2.013 176.790 174.700 0.128 0.000 1.039 12 T CA 1.592 63.737 62.100 0.076 0.000 1.142 12 T CB -0.358 68.507 68.868 -0.004 0.000 0.866 12 T HN 0.558 nan 8.240 nan 0.000 0.444 13 A N 0.929 123.799 122.820 0.082 0.000 1.877 13 A HA -0.015 4.303 4.320 -0.002 0.000 0.216 13 A C 2.226 179.860 177.584 0.083 0.000 1.186 13 A CA 1.321 53.400 52.037 0.070 0.000 0.620 13 A CB -0.819 18.204 19.000 0.038 0.000 0.822 13 A HN 0.422 nan 8.150 nan 0.000 0.443 14 L N -1.478 119.808 121.223 0.106 0.000 2.056 14 L HA -0.083 4.255 4.340 -0.002 0.000 0.207 14 L C 2.273 179.195 176.870 0.088 0.000 1.078 14 L CA 1.475 56.309 54.840 -0.010 0.000 0.749 14 L CB -0.439 41.623 42.059 0.006 0.000 0.901 14 L HN 0.684 nan 8.230 nan 0.000 0.433 15 W N 0.212 121.580 121.300 0.114 0.000 2.421 15 W HA -0.136 4.522 4.660 -0.003 0.000 0.270 15 W C 1.847 178.435 176.519 0.115 0.000 1.233 15 W CA 1.082 58.523 57.345 0.159 0.000 1.226 15 W CB -0.215 29.369 29.460 0.207 0.000 1.121 15 W HN 0.388 nan 8.180 nan 0.000 0.579 16 G N 0.578 109.477 108.800 0.167 0.000 2.443 16 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.219 16 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.219 16 G C 1.492 176.414 174.900 0.036 0.000 1.131 16 G CA 0.617 45.771 45.100 0.089 0.000 0.775 16 G HN 0.252 nan 8.290 nan 0.000 0.547 17 K N -0.090 120.344 120.400 0.056 0.000 2.400 17 K HA 0.199 4.518 4.320 -0.002 0.000 0.194 17 K C 0.292 176.979 176.600 0.145 0.000 1.033 17 K CA -0.255 56.123 56.287 0.151 0.000 1.021 17 K CB 0.677 33.380 32.500 0.340 0.000 0.808 17 K HN 0.137 nan 8.250 nan 0.000 0.505 18 V N 2.918 122.805 119.914 -0.045 0.000 2.686 18 V HA -0.008 4.111 4.120 -0.002 0.000 0.295 18 V C 0.220 176.173 176.094 -0.235 0.000 1.055 18 V CA -0.634 61.531 62.300 -0.224 0.000 1.050 18 V CB 0.944 32.303 31.823 -0.774 0.000 0.984 18 V HN 0.231 nan 8.190 nan 0.000 0.482 19 N N 3.892 122.487 118.700 -0.175 0.000 2.678 19 N HA 0.090 4.829 4.740 -0.002 0.000 0.231 19 N C 0.739 176.168 175.510 -0.136 0.000 1.038 19 N CA 0.016 52.995 53.050 -0.118 0.000 0.932 19 N CB 1.280 39.726 38.487 -0.068 0.000 1.176 19 N HN 0.528 nan 8.380 nan 0.000 0.511 20 V N 2.057 121.891 119.914 -0.133 0.000 2.453 20 V HA -0.214 3.904 4.120 -0.002 0.000 0.252 20 V C 1.289 177.366 176.094 -0.028 0.000 1.068 20 V CA 1.948 64.205 62.300 -0.072 0.000 1.070 20 V CB -0.278 31.576 31.823 0.052 0.000 0.664 20 V HN 0.450 nan 8.190 nan 0.000 0.461 21 D N 0.231 120.618 120.400 -0.021 0.000 2.103 21 D HA -0.248 4.391 4.640 -0.002 0.000 0.190 21 D C 2.069 178.356 176.300 -0.021 0.000 0.997 21 D CA 2.272 56.265 54.000 -0.011 0.000 0.833 21 D CB -0.252 40.542 40.800 -0.010 0.000 0.961 21 D HN 0.809 nan 8.370 nan 0.000 0.447 22 E N 0.525 120.707 120.200 -0.030 0.000 2.017 22 E HA -0.142 4.206 4.350 -0.002 0.000 0.193 22 E C 2.255 178.833 176.600 -0.038 0.000 0.997 22 E CA 0.912 57.301 56.400 -0.018 0.000 0.804 22 E CB 0.056 29.754 29.700 -0.003 0.000 0.757 22 E HN -0.040 nan 8.360 nan 0.000 0.448 23 V N 0.800 120.652 119.914 -0.103 0.000 2.343 23 V HA -0.217 3.902 4.120 -0.002 0.000 0.247 23 V C 2.369 178.395 176.094 -0.113 0.000 1.051 23 V CA 1.936 64.123 62.300 -0.189 0.000 1.036 23 V CB -0.962 30.684 31.823 -0.294 0.000 0.654 23 V HN 0.556 nan 8.190 nan 0.000 0.451 24 G N -0.010 108.751 108.800 -0.064 0.000 2.446 24 G HA2 -0.186 3.772 3.960 -0.002 0.000 0.217 24 G HA3 -0.186 3.772 3.960 -0.002 0.000 0.217 24 G C 1.627 176.508 174.900 -0.031 0.000 1.168 24 G CA 0.986 46.065 45.100 -0.035 0.000 0.771 24 G HN 0.586 nan 8.290 nan 0.000 0.551 25 G N 0.052 108.837 108.800 -0.025 0.000 2.402 25 G HA2 -0.108 3.850 3.960 -0.002 0.000 0.216 25 G HA3 -0.108 3.850 3.960 -0.002 0.000 0.216 25 G C 1.641 176.528 174.900 -0.021 0.000 1.162 25 G CA 0.994 46.084 45.100 -0.017 0.000 0.777 25 G HN 0.410 nan 8.290 nan 0.000 0.539 26 E N 0.531 120.717 120.200 -0.025 0.000 2.072 26 E HA -0.061 4.288 4.350 -0.002 0.000 0.191 26 E C 2.972 179.546 176.600 -0.043 0.000 0.985 26 E CA 0.938 57.326 56.400 -0.021 0.000 0.801 26 E CB -0.181 29.523 29.700 0.006 0.000 0.750 26 E HN 0.344 nan 8.360 nan 0.000 0.452 27 A N 1.133 123.917 122.820 -0.061 0.000 1.873 27 A HA -0.162 4.157 4.320 -0.002 0.000 0.215 27 A C 2.206 179.771 177.584 -0.032 0.000 1.186 27 A CA 1.095 53.096 52.037 -0.060 0.000 0.616 27 A CB -0.634 18.315 19.000 -0.085 0.000 0.823 27 A HN 0.231 nan 8.150 nan 0.000 0.442 28 L N -0.052 121.157 121.223 -0.025 0.000 2.027 28 L HA 0.008 4.346 4.340 -0.002 0.000 0.206 28 L C 2.477 179.327 176.870 -0.033 0.000 1.074 28 L CA 2.192 57.023 54.840 -0.014 0.000 0.745 28 L CB -0.921 41.138 42.059 -0.001 0.000 0.898 28 L HN 0.330 nan 8.230 nan 0.000 0.433 29 G N -0.892 107.888 108.800 -0.033 0.000 2.459 29 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.217 29 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.217 29 G C 1.749 176.620 174.900 -0.048 0.000 1.183 29 G CA 0.820 45.897 45.100 -0.037 0.000 0.776 29 G HN 0.357 nan 8.290 nan 0.000 0.552 30 R N -0.516 119.952 120.500 -0.054 0.000 2.105 30 R HA -0.021 4.317 4.340 -0.002 0.000 0.239 30 R C 2.520 178.772 176.300 -0.081 0.000 1.135 30 R CA 1.130 57.183 56.100 -0.078 0.000 0.967 30 R CB -0.457 29.794 30.300 -0.082 0.000 0.861 30 R HN 0.401 nan 8.270 nan 0.000 0.442 31 L N 1.045 122.254 121.223 -0.023 0.000 2.017 31 L HA -0.157 4.181 4.340 -0.002 0.000 0.208 31 L C 1.927 178.787 176.870 -0.015 0.000 1.073 31 L CA 1.686 56.551 54.840 0.042 0.000 0.745 31 L CB -0.265 41.843 42.059 0.081 0.000 0.894 31 L HN 0.128 nan 8.230 nan 0.000 0.432 32 L N -1.550 119.656 121.223 -0.028 0.000 2.191 32 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 32 L C 2.285 179.109 176.870 -0.076 0.000 1.103 32 L CA 0.765 55.588 54.840 -0.029 0.000 0.769 32 L CB -0.582 41.465 42.059 -0.019 0.000 0.908 32 L HN 0.195 nan 8.230 nan 0.000 0.438 33 V N -1.168 118.683 119.914 -0.106 0.000 2.426 33 V HA -0.123 3.996 4.120 -0.002 0.000 0.242 33 V C 2.305 178.266 176.094 -0.223 0.000 1.036 33 V CA 0.932 63.156 62.300 -0.127 0.000 1.044 33 V CB 0.277 32.038 31.823 -0.104 0.000 0.688 33 V HN 0.139 nan 8.190 nan 0.000 0.462 34 V N -1.256 118.444 119.914 -0.357 0.000 2.453 34 V HA -0.114 4.004 4.120 -0.002 0.000 0.247 34 V C 0.767 176.312 176.094 -0.915 0.000 1.048 34 V CA 1.340 63.245 62.300 -0.658 0.000 1.049 34 V CB -0.618 30.697 31.823 -0.847 0.000 0.672 34 V HN 0.621 nan 8.190 nan 0.000 0.457 35 Y N 0.064 120.112 120.300 -0.420 0.000 2.837 35 Y HA 0.412 4.960 4.550 -0.003 0.000 0.356 35 Y C -1.792 173.634 175.900 -0.789 0.000 1.035 35 Y CA -3.055 54.444 58.100 -1.003 0.000 1.165 35 Y CB 0.314 38.028 38.460 -1.243 0.000 1.147 35 Y HN 0.133 nan 8.280 nan 0.000 0.628 36 P HA -0.194 nan 4.420 nan 0.000 0.221 36 P C 1.196 178.520 177.300 0.040 0.000 1.145 36 P CA 1.518 64.580 63.100 -0.062 0.000 0.795 36 P CB -0.068 31.649 31.700 0.029 0.000 0.775 37 W N 0.947 122.301 121.300 0.090 0.000 2.392 37 W HA -0.112 4.546 4.660 -0.003 0.000 0.279 37 W C 1.665 178.207 176.519 0.039 0.000 1.225 37 W CA 1.603 58.972 57.345 0.040 0.000 1.233 37 W CB -2.547 26.932 29.460 0.032 0.000 1.122 37 W HN -0.036 nan 8.180 nan 0.000 0.561 38 T N -1.334 113.168 114.554 -0.085 0.000 3.051 38 T HA -0.159 4.189 4.350 -0.002 0.000 0.269 38 T C 1.470 176.308 174.700 0.230 0.000 1.127 38 T CA 1.439 63.610 62.100 0.118 0.000 1.107 38 T CB -0.540 68.367 68.868 0.065 0.000 0.898 38 T HN 0.490 nan 8.240 nan 0.000 0.517 39 Q N 0.927 120.806 119.800 0.132 0.000 2.437 39 Q HA -0.020 4.318 4.340 -0.002 0.000 0.210 39 Q C 2.489 178.492 176.000 0.005 0.000 0.972 39 Q CA 0.710 56.616 55.803 0.171 0.000 0.903 39 Q CB -0.246 28.555 28.738 0.104 0.000 0.967 39 Q HN 0.760 nan 8.270 nan 0.000 0.486 40 R N -0.135 120.250 120.500 -0.191 0.000 2.200 40 R HA -0.147 4.191 4.340 -0.002 0.000 0.234 40 R C 1.007 176.928 176.300 -0.632 0.000 1.127 40 R CA 1.426 57.265 56.100 -0.435 0.000 0.989 40 R CB -0.451 29.496 30.300 -0.588 0.000 0.869 40 R HN 0.229 nan 8.270 nan 0.000 0.459 41 F N -0.097 119.586 119.950 -0.444 0.000 2.743 41 F HA 0.221 4.748 4.527 -0.000 0.000 0.297 41 F C 0.485 175.645 175.800 -1.066 0.000 1.131 41 F CA 0.063 57.566 58.000 -0.829 0.000 1.426 41 F CB 0.349 38.622 39.000 -1.211 0.000 1.116 41 F HN -0.121 nan 8.300 nan 0.000 0.583 42 F N 0.303 120.131 119.950 -0.203 0.000 2.831 42 F HA 0.197 4.722 4.527 -0.003 0.000 0.355 42 F C 1.370 177.032 175.800 -0.230 0.000 1.341 42 F CA -0.643 57.058 58.000 -0.498 0.000 1.201 42 F CB -0.454 38.015 39.000 -0.885 0.000 1.058 42 F HN 0.034 nan 8.300 nan 0.000 0.514 43 E N -0.606 119.577 120.200 -0.028 0.000 2.478 43 E HA -0.114 4.235 4.350 -0.002 0.000 0.198 43 E C 1.392 178.052 176.600 0.101 0.000 1.046 43 E CA 1.123 57.545 56.400 0.037 0.000 0.870 43 E CB -0.131 29.569 29.700 0.000 0.000 0.818 43 E HN 0.428 nan 8.360 nan 0.000 0.527 44 S N -0.445 115.347 115.700 0.153 0.000 2.556 44 S HA 0.150 4.618 4.470 -0.002 0.000 0.216 44 S C 1.228 176.055 174.600 0.379 0.000 0.970 44 S CA -0.577 57.755 58.200 0.220 0.000 0.912 44 S CB -0.619 62.702 63.200 0.202 0.000 0.790 44 S HN 0.302 nan 8.310 nan 0.000 0.504 45 F N 2.291 122.300 119.950 0.099 0.000 2.789 45 F HA 0.305 4.831 4.527 -0.002 0.000 0.300 45 F C 1.969 177.799 175.800 0.050 0.000 1.132 45 F CA 0.064 58.110 58.000 0.077 0.000 1.404 45 F CB 0.113 39.166 39.000 0.089 0.000 1.114 45 F HN 0.567 nan 8.300 nan 0.000 0.584 46 G N 0.819 109.753 108.800 0.224 0.000 2.496 46 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.243 46 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.243 46 G C -0.830 174.137 174.900 0.111 0.000 1.176 46 G CA -0.231 44.946 45.100 0.127 0.000 0.940 46 G HN 0.207 nan 8.290 nan 0.000 0.573 47 D N 1.251 121.698 120.400 0.078 0.000 2.346 47 D HA 0.444 5.083 4.640 -0.002 0.000 0.260 47 D C 1.205 177.543 176.300 0.064 0.000 1.252 47 D CA 0.250 54.286 54.000 0.059 0.000 0.895 47 D CB 0.010 40.833 40.800 0.038 0.000 1.097 47 D HN 0.473 nan 8.370 nan 0.000 0.489 48 L N 3.030 124.291 121.223 0.063 0.000 3.267 48 L HA 0.086 4.425 4.340 -0.002 0.000 0.289 48 L C 1.876 178.767 176.870 0.035 0.000 1.260 48 L CA -0.155 54.719 54.840 0.056 0.000 1.034 48 L CB 0.167 42.273 42.059 0.078 0.000 1.413 48 L HN 0.382 nan 8.230 nan 0.000 0.594 49 S N -1.040 114.677 115.700 0.029 0.000 2.419 49 S HA -0.062 4.406 4.470 -0.002 0.000 0.233 49 S C 1.043 175.650 174.600 0.011 0.000 1.016 49 S CA 1.041 59.254 58.200 0.021 0.000 0.974 49 S CB -0.433 62.779 63.200 0.019 0.000 0.786 49 S HN 0.521 nan 8.310 nan 0.000 0.492 50 T N -3.672 110.886 114.554 0.007 0.000 2.841 50 T HA 0.594 4.942 4.350 -0.002 0.000 0.296 50 T C -2.772 171.923 174.700 -0.008 0.000 1.166 50 T CA -1.706 60.392 62.100 -0.002 0.000 1.007 50 T CB 1.351 70.217 68.868 -0.003 0.000 1.253 50 T HN -0.201 nan 8.240 nan 0.000 0.511 51 P HA -0.058 nan 4.420 nan 0.000 0.215 51 P C 1.041 178.328 177.300 -0.020 0.000 1.157 51 P CA 1.165 64.249 63.100 -0.027 0.000 0.868 51 P CB -0.003 31.675 31.700 -0.035 0.000 0.788 52 D N -0.558 119.833 120.400 -0.016 0.000 2.117 52 D HA -0.101 4.537 4.640 -0.002 0.000 0.198 52 D C 1.970 178.266 176.300 -0.007 0.000 0.982 52 D CA 1.473 55.465 54.000 -0.013 0.000 0.828 52 D CB -0.535 40.258 40.800 -0.012 0.000 0.967 52 D HN 0.087 nan 8.370 nan 0.000 0.464 53 A N 0.914 123.733 122.820 -0.001 0.000 1.972 53 A HA -0.113 4.206 4.320 -0.002 0.000 0.219 53 A C 2.525 180.116 177.584 0.012 0.000 1.169 53 A CA 1.047 53.089 52.037 0.007 0.000 0.635 53 A CB -0.511 18.497 19.000 0.014 0.000 0.810 53 A HN 0.127 nan 8.150 nan 0.000 0.446 54 V N -0.313 119.605 119.914 0.007 0.000 2.273 54 V HA -0.193 3.925 4.120 -0.002 0.000 0.242 54 V C 2.602 178.695 176.094 -0.000 0.000 1.035 54 V CA 1.740 64.047 62.300 0.011 0.000 1.013 54 V CB -0.600 31.222 31.823 -0.002 0.000 0.652 54 V HN 0.472 nan 8.190 nan 0.000 0.452 55 M N 0.726 120.319 119.600 -0.012 0.000 2.202 55 M HA -0.087 4.392 4.480 -0.002 0.000 0.262 55 M C 2.061 178.353 176.300 -0.014 0.000 1.063 55 M CA 2.054 57.344 55.300 -0.017 0.000 1.097 55 M CB -1.649 30.937 32.600 -0.022 0.000 1.382 55 M HN 0.455 nan 8.290 nan 0.000 0.413 56 G N -0.421 108.372 108.800 -0.012 0.000 2.986 56 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.213 56 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.213 56 G C 0.633 175.523 174.900 -0.016 0.000 1.156 56 G CA -0.281 44.811 45.100 -0.014 0.000 0.763 56 G HN 0.398 nan 8.290 nan 0.000 0.547 57 N N 1.829 120.522 118.700 -0.012 0.000 2.414 57 N HA 0.040 4.778 4.740 -0.002 0.000 0.268 57 N C -0.958 174.520 175.510 -0.052 0.000 1.286 57 N CA -1.337 51.702 53.050 -0.019 0.000 0.896 57 N CB 1.867 40.360 38.487 0.011 0.000 1.093 57 N HN 0.002 nan 8.380 nan 0.000 0.480 58 P HA -0.161 nan 4.420 nan 0.000 0.218 58 P C 0.666 177.880 177.300 -0.144 0.000 1.148 58 P CA 1.528 64.580 63.100 -0.081 0.000 0.822 58 P CB 0.380 32.041 31.700 -0.065 0.000 0.784 59 K N -0.479 119.775 120.400 -0.243 0.000 2.103 59 K HA -0.022 4.297 4.320 -0.002 0.000 0.204 59 K C 2.109 178.387 176.600 -0.536 0.000 1.052 59 K CA 0.901 56.867 56.287 -0.534 0.000 0.945 59 K CB -0.524 31.421 32.500 -0.925 0.000 0.722 59 K HN 0.004 nan 8.250 nan 0.000 0.443 60 V N 2.063 121.840 119.914 -0.227 0.000 2.358 60 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 60 V C 2.015 178.113 176.094 0.006 0.000 1.047 60 V CA 1.617 63.925 62.300 0.014 0.000 1.035 60 V CB -0.348 31.506 31.823 0.051 0.000 0.658 60 V HN 0.276 nan 8.190 nan 0.000 0.452 61 K N 0.494 120.872 120.400 -0.036 0.000 2.057 61 K HA -0.126 4.192 4.320 -0.002 0.000 0.207 61 K C 2.304 178.897 176.600 -0.012 0.000 1.049 61 K CA 1.554 57.828 56.287 -0.022 0.000 0.931 61 K CB -0.401 32.081 32.500 -0.029 0.000 0.714 61 K HN 0.471 nan 8.250 nan 0.000 0.440 62 A N 0.904 123.707 122.820 -0.028 0.000 1.898 62 A HA -0.190 4.128 4.320 -0.002 0.000 0.216 62 A C 1.951 179.566 177.584 0.051 0.000 1.181 62 A CA 1.569 53.602 52.037 -0.006 0.000 0.620 62 A CB -0.638 18.337 19.000 -0.041 0.000 0.819 62 A HN 0.316 nan 8.150 nan 0.000 0.442 63 H N -0.369 118.693 119.070 -0.013 0.000 2.357 63 H HA 0.023 4.577 4.556 -0.002 0.000 0.301 63 H C 2.220 177.605 175.328 0.095 0.000 1.082 63 H CA 1.659 57.770 56.048 0.105 0.000 1.342 63 H CB -0.523 29.406 29.762 0.279 0.000 1.389 63 H HN 0.352 nan 8.280 nan 0.000 0.511 64 G N 0.573 109.396 108.800 0.038 0.000 2.440 64 G HA2 -0.352 3.606 3.960 -0.002 0.000 0.218 64 G HA3 -0.352 3.606 3.960 -0.002 0.000 0.218 64 G C 1.686 176.568 174.900 -0.030 0.000 1.154 64 G CA 0.981 46.072 45.100 -0.015 0.000 0.767 64 G HN 0.487 nan 8.290 nan 0.000 0.552 65 K N 0.715 121.107 120.400 -0.014 0.000 2.097 65 K HA -0.079 4.240 4.320 -0.002 0.000 0.206 65 K C 2.343 178.952 176.600 0.015 0.000 1.049 65 K CA 1.558 57.850 56.287 0.007 0.000 0.933 65 K CB -0.235 32.272 32.500 0.010 0.000 0.717 65 K HN 0.328 nan 8.250 nan 0.000 0.442 66 K N 0.574 120.958 120.400 -0.027 0.000 2.001 66 K HA -0.100 4.218 4.320 -0.002 0.000 0.208 66 K C 1.999 178.589 176.600 -0.017 0.000 1.048 66 K CA 1.447 57.718 56.287 -0.026 0.000 0.932 66 K CB -0.064 32.393 32.500 -0.072 0.000 0.715 66 K HN 0.016 nan 8.250 nan 0.000 0.437 67 V N 1.995 121.842 119.914 -0.111 0.000 2.255 67 V HA -0.284 3.835 4.120 -0.002 0.000 0.247 67 V C 2.401 178.557 176.094 0.104 0.000 1.051 67 V CA 1.683 63.974 62.300 -0.014 0.000 1.018 67 V CB -0.360 31.428 31.823 -0.060 0.000 0.641 67 V HN 0.421 nan 8.190 nan 0.000 0.445 68 L N -0.014 121.265 121.223 0.092 0.000 2.201 68 L HA -0.072 4.267 4.340 -0.002 0.000 0.212 68 L C 2.465 179.519 176.870 0.306 0.000 1.105 68 L CA 1.614 56.570 54.840 0.192 0.000 0.775 68 L CB -1.069 41.072 42.059 0.137 0.000 0.913 68 L HN 0.512 nan 8.230 nan 0.000 0.440 69 G N -0.492 108.431 108.800 0.205 0.000 2.421 69 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.216 69 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.216 69 G C 1.710 176.747 174.900 0.227 0.000 1.171 69 G CA 0.775 45.995 45.100 0.200 0.000 0.775 69 G HN 0.485 nan 8.290 nan 0.000 0.543 70 A N 0.175 123.130 122.820 0.225 0.000 1.933 70 A HA 0.078 4.397 4.320 -0.002 0.000 0.218 70 A C 2.179 179.988 177.584 0.376 0.000 1.175 70 A CA 1.511 53.703 52.037 0.258 0.000 0.628 70 A CB -0.520 18.645 19.000 0.276 0.000 0.814 70 A HN 0.436 nan 8.150 nan 0.000 0.444 71 F N 1.124 121.208 119.950 0.222 0.000 2.134 71 F HA -0.158 4.367 4.527 -0.002 0.000 0.299 71 F C 2.524 178.386 175.800 0.103 0.000 1.097 71 F CA 1.845 59.962 58.000 0.196 0.000 1.264 71 F CB -0.117 38.936 39.000 0.088 0.000 1.001 71 F HN 0.207 nan 8.300 nan 0.000 0.479 72 S N 0.328 116.269 115.700 0.402 0.000 2.370 72 S HA -0.225 4.244 4.470 -0.002 0.000 0.226 72 S C 1.460 176.104 174.600 0.074 0.000 1.033 72 S CA 1.595 59.965 58.200 0.284 0.000 1.011 72 S CB -0.522 62.985 63.200 0.512 0.000 0.852 72 S HN 0.449 nan 8.310 nan 0.000 0.457 73 D N 1.165 121.623 120.400 0.097 0.000 2.144 73 D HA -0.029 4.609 4.640 -0.002 0.000 0.199 73 D C 2.114 178.409 176.300 -0.009 0.000 0.984 73 D CA 1.155 55.182 54.000 0.045 0.000 0.834 73 D CB -0.826 39.989 40.800 0.025 0.000 0.955 73 D HN 0.456 nan 8.370 nan 0.000 0.465 74 G N 0.546 109.280 108.800 -0.109 0.000 2.422 74 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.218 74 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.218 74 G C 1.528 176.302 174.900 -0.211 0.000 1.146 74 G CA 0.120 45.112 45.100 -0.179 0.000 0.769 74 G HN 0.278 nan 8.290 nan 0.000 0.547 75 L N 0.558 121.583 121.223 -0.330 0.000 2.549 75 L HA 0.062 4.400 4.340 -0.002 0.000 0.229 75 L C 2.787 179.492 176.870 -0.276 0.000 1.158 75 L CA 0.715 55.327 54.840 -0.380 0.000 0.842 75 L CB -0.172 41.547 42.059 -0.566 0.000 0.952 75 L HN 0.362 nan 8.230 nan 0.000 0.452 76 A N -1.702 120.951 122.820 -0.278 0.000 2.348 76 A HA 0.049 4.367 4.320 -0.002 0.000 0.224 76 A C 0.451 177.550 177.584 -0.808 0.000 1.227 76 A CA 0.052 51.813 52.037 -0.460 0.000 0.885 76 A CB -0.333 18.394 19.000 -0.454 0.000 0.933 76 A HN 0.507 nan 8.150 nan 0.000 0.506 77 H N -1.381 117.593 119.070 -0.160 0.000 2.790 77 H HA 0.276 4.830 4.556 -0.003 0.000 0.232 77 H C 0.605 175.842 175.328 -0.151 0.000 1.313 77 H CA -0.539 55.417 56.048 -0.154 0.000 1.011 77 H CB 0.349 30.003 29.762 -0.181 0.000 2.105 77 H HN 0.152 nan 8.280 nan 0.000 0.580 78 L N 0.660 121.817 121.223 -0.110 0.000 2.351 78 L HA -0.151 4.187 4.340 -0.002 0.000 0.220 78 L C 1.472 178.293 176.870 -0.081 0.000 1.127 78 L CA 1.512 56.281 54.840 -0.118 0.000 0.786 78 L CB -0.295 41.669 42.059 -0.158 0.000 0.914 78 L HN 0.449 nan 8.230 nan 0.000 0.443 79 D N -1.044 119.320 120.400 -0.061 0.000 2.162 79 D HA -0.083 4.556 4.640 -0.002 0.000 0.203 79 D C 0.828 177.106 176.300 -0.038 0.000 0.967 79 D CA 0.759 54.732 54.000 -0.046 0.000 0.840 79 D CB 0.139 40.917 40.800 -0.036 0.000 0.972 79 D HN 0.185 nan 8.370 nan 0.000 0.482 80 N N -0.094 118.588 118.700 -0.030 0.000 2.733 80 N HA 0.146 4.885 4.740 -0.002 0.000 0.271 80 N C 0.425 175.892 175.510 -0.072 0.000 1.720 80 N CA -0.049 52.970 53.050 -0.052 0.000 0.803 80 N CB 0.123 38.579 38.487 -0.052 0.000 1.208 80 N HN -0.044 nan 8.380 nan 0.000 0.498 81 L N 0.476 121.671 121.223 -0.048 0.000 2.072 81 L HA -0.032 4.307 4.340 -0.002 0.000 0.205 81 L C 2.076 178.957 176.870 0.018 0.000 1.079 81 L CA 0.868 55.722 54.840 0.024 0.000 0.752 81 L CB -0.123 41.978 42.059 0.071 0.000 0.906 81 L HN 0.353 nan 8.230 nan 0.000 0.436 82 K N 0.177 120.511 120.400 -0.110 0.000 2.032 82 K HA -0.154 4.165 4.320 -0.002 0.000 0.209 82 K C 2.102 178.565 176.600 -0.227 0.000 1.048 82 K CA 1.600 57.691 56.287 -0.327 0.000 0.927 82 K CB -0.563 31.661 32.500 -0.460 0.000 0.712 82 K HN 0.409 nan 8.250 nan 0.000 0.441 83 G N 0.827 109.539 108.800 -0.147 0.000 2.404 83 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.215 83 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.215 83 G C 1.532 176.350 174.900 -0.136 0.000 1.174 83 G CA 1.168 46.208 45.100 -0.101 0.000 0.780 83 G HN 0.207 nan 8.290 nan 0.000 0.537 84 T N 0.882 115.293 114.554 -0.237 0.000 2.665 84 T HA -0.126 4.223 4.350 -0.002 0.000 0.268 84 T C 1.775 176.184 174.700 -0.485 0.000 1.035 84 T CA 1.131 62.959 62.100 -0.454 0.000 1.151 84 T CB -0.335 68.160 68.868 -0.622 0.000 0.862 84 T HN 0.284 nan 8.240 nan 0.000 0.438 85 F N 0.506 120.416 119.950 -0.068 0.000 2.693 85 F HA 0.439 4.965 4.527 -0.002 0.000 0.303 85 F C 2.132 177.978 175.800 0.077 0.000 1.097 85 F CA -0.389 57.599 58.000 -0.021 0.000 1.330 85 F CB -0.177 38.785 39.000 -0.063 0.000 1.067 85 F HN 0.101 nan 8.300 nan 0.000 0.565 86 A N 0.541 123.507 122.820 0.242 0.000 1.865 86 A HA -0.246 4.073 4.320 -0.002 0.000 0.217 86 A C 2.369 180.048 177.584 0.158 0.000 1.191 86 A CA 2.549 54.769 52.037 0.304 0.000 0.623 86 A CB -1.292 17.865 19.000 0.262 0.000 0.826 86 A HN 0.392 nan 8.150 nan 0.000 0.444 87 T N -2.228 112.385 114.554 0.099 0.000 2.867 87 T HA -0.064 4.284 4.350 -0.002 0.000 0.268 87 T C 1.675 176.441 174.700 0.110 0.000 1.057 87 T CA 1.350 63.493 62.100 0.072 0.000 1.136 87 T CB -0.322 68.570 68.868 0.039 0.000 0.874 87 T HN 0.088 nan 8.240 nan 0.000 0.466 88 L N 1.574 122.900 121.223 0.172 0.000 2.056 88 L HA 0.110 4.449 4.340 -0.002 0.000 0.207 88 L C 2.932 179.975 176.870 0.288 0.000 1.078 88 L CA 1.339 56.335 54.840 0.260 0.000 0.749 88 L CB -1.308 40.937 42.059 0.310 0.000 0.901 88 L HN 0.398 nan 8.230 nan 0.000 0.433 89 S N -0.767 115.056 115.700 0.204 0.000 2.359 89 S HA -0.238 4.231 4.470 -0.002 0.000 0.224 89 S C 1.921 176.571 174.600 0.082 0.000 1.035 89 S CA 1.677 59.983 58.200 0.177 0.000 1.018 89 S CB -0.165 63.138 63.200 0.172 0.000 0.876 89 S HN 0.535 nan 8.310 nan 0.000 0.448 90 E N 0.128 120.344 120.200 0.026 0.000 2.085 90 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 90 E C 2.127 178.698 176.600 -0.048 0.000 0.994 90 E CA 1.379 57.755 56.400 -0.039 0.000 0.801 90 E CB -0.293 29.395 29.700 -0.020 0.000 0.743 90 E HN 0.470 nan 8.360 nan 0.000 0.453 91 L N 0.385 121.618 121.223 0.015 0.000 2.017 91 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 91 L C 2.096 178.902 176.870 -0.106 0.000 1.073 91 L CA 1.923 56.739 54.840 -0.041 0.000 0.745 91 L CB -0.269 41.781 42.059 -0.015 0.000 0.894 91 L HN 0.106 nan 8.230 nan 0.000 0.432 92 H N -0.762 118.302 119.070 -0.011 0.000 2.387 92 H HA -0.082 4.472 4.556 -0.003 0.000 0.299 92 H C 2.100 177.366 175.328 -0.104 0.000 1.090 92 H CA 1.543 57.623 56.048 0.055 0.000 1.332 92 H CB -0.350 29.628 29.762 0.360 0.000 1.386 92 H HN 0.544 nan 8.280 nan 0.000 0.516 93 A N 0.738 123.357 122.820 -0.334 0.000 1.825 93 A HA -0.162 4.157 4.320 -0.002 0.000 0.214 93 A C 1.842 179.227 177.584 -0.331 0.000 1.206 93 A CA 1.926 53.484 52.037 -0.799 0.000 0.609 93 A CB -0.416 17.910 19.000 -1.124 0.000 0.851 93 A HN 0.328 nan 8.150 nan 0.000 0.445 94 D N -1.051 119.205 120.400 -0.240 0.000 2.194 94 D HA -0.001 4.637 4.640 -0.002 0.000 0.204 94 D C 1.823 177.962 176.300 -0.268 0.000 0.964 94 D CA 1.246 55.165 54.000 -0.135 0.000 0.846 94 D CB -0.018 40.771 40.800 -0.020 0.000 0.962 94 D HN 0.342 nan 8.370 nan 0.000 0.490 95 K N -0.447 119.754 120.400 -0.332 0.000 2.286 95 K HA 0.279 4.597 4.320 -0.002 0.000 0.203 95 K C 2.031 178.302 176.600 -0.549 0.000 1.078 95 K CA 0.121 56.194 56.287 -0.356 0.000 0.957 95 K CB 0.282 32.672 32.500 -0.183 0.000 1.018 95 K HN -0.028 nan 8.250 nan 0.000 0.484 96 L N 0.186 121.143 121.223 -0.443 0.000 2.270 96 L HA 0.057 4.396 4.340 -0.002 0.000 0.210 96 L C -0.297 176.454 176.870 -0.197 0.000 1.104 96 L CA 0.209 54.871 54.840 -0.296 0.000 0.804 96 L CB -0.482 41.407 42.059 -0.284 0.000 0.937 96 L HN 0.417 nan 8.230 nan 0.000 0.450 97 H N -0.742 118.350 119.070 0.036 0.000 2.748 97 H HA -0.099 4.456 4.556 -0.002 0.000 0.322 97 H C -0.390 175.049 175.328 0.185 0.000 1.208 97 H CA 0.092 56.202 56.048 0.103 0.000 1.151 97 H CB -2.156 27.665 29.762 0.099 0.000 1.505 97 H HN 0.071 nan 8.280 nan 0.000 0.429 98 V N 1.634 121.653 119.914 0.175 0.000 2.364 98 V HA 0.035 4.153 4.120 -0.002 0.000 0.272 98 V C 0.994 177.088 176.094 -0.001 0.000 1.036 98 V CA -0.567 61.678 62.300 -0.092 0.000 0.880 98 V CB 1.691 33.317 31.823 -0.328 0.000 0.991 98 V HN 0.337 nan 8.190 nan 0.000 0.460 99 D N 7.871 128.285 120.400 0.024 0.000 2.487 99 D HA 0.052 4.690 4.640 -0.002 0.000 0.243 99 D C -1.484 174.540 176.300 -0.460 0.000 1.154 99 D CA -1.538 52.398 54.000 -0.107 0.000 0.876 99 D CB 1.762 42.576 40.800 0.023 0.000 1.161 99 D HN 0.234 nan 8.370 nan 0.000 0.478 100 P HA -0.131 nan 4.420 nan 0.000 0.223 100 P C 0.939 177.939 177.300 -0.500 0.000 1.144 100 P CA 0.744 63.373 63.100 -0.784 0.000 0.783 100 P CB 0.266 31.648 31.700 -0.529 0.000 0.771 101 E N 0.519 120.536 120.200 -0.304 0.000 2.209 101 E HA -0.209 4.140 4.350 -0.002 0.000 0.196 101 E C 1.515 178.009 176.600 -0.177 0.000 0.993 101 E CA 1.516 57.818 56.400 -0.163 0.000 0.819 101 E CB -1.128 28.526 29.700 -0.075 0.000 0.745 101 E HN 0.276 nan 8.360 nan 0.000 0.477 102 N N -1.035 117.490 118.700 -0.291 0.000 2.149 102 N HA -0.147 4.592 4.740 -0.002 0.000 0.188 102 N C 1.198 176.611 175.510 -0.161 0.000 1.019 102 N CA 1.429 54.337 53.050 -0.238 0.000 0.857 102 N CB -0.234 38.066 38.487 -0.313 0.000 0.997 102 N HN 0.167 nan 8.380 nan 0.000 0.426 103 F N 1.258 121.162 119.950 -0.076 0.000 2.171 103 F HA -0.029 4.497 4.527 -0.001 0.000 0.300 103 F C 2.126 177.889 175.800 -0.061 0.000 1.090 103 F CA 0.785 58.733 58.000 -0.086 0.000 1.293 103 F CB -0.562 38.359 39.000 -0.132 0.000 1.013 103 F HN 0.041 nan 8.300 nan 0.000 0.486 104 R N 0.460 121.001 120.500 0.069 0.000 2.090 104 R HA -0.009 4.330 4.340 -0.002 0.000 0.228 104 R C 2.175 178.473 176.300 -0.003 0.000 1.110 104 R CA 1.057 57.178 56.100 0.036 0.000 0.973 104 R CB -1.033 29.273 30.300 0.010 0.000 0.869 104 R HN 0.324 nan 8.270 nan 0.000 0.440 105 L N 1.019 122.200 121.223 -0.070 0.000 2.012 105 L HA -0.188 4.150 4.340 -0.002 0.000 0.210 105 L C 2.555 179.409 176.870 -0.027 0.000 1.073 105 L CA 0.902 55.646 54.840 -0.160 0.000 0.748 105 L CB -0.558 41.278 42.059 -0.372 0.000 0.891 105 L HN 0.123 nan 8.230 nan 0.000 0.431 106 L N 0.389 121.623 121.223 0.019 0.000 2.079 106 L HA -0.107 4.231 4.340 -0.002 0.000 0.210 106 L C 2.341 179.230 176.870 0.032 0.000 1.081 106 L CA 2.101 56.969 54.840 0.047 0.000 0.752 106 L CB -1.035 41.069 42.059 0.076 0.000 0.896 106 L HN 0.157 nan 8.230 nan 0.000 0.433 107 G N -0.816 108.015 108.800 0.052 0.000 2.418 107 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.217 107 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.217 107 G C 1.451 176.394 174.900 0.073 0.000 1.158 107 G CA 0.846 45.988 45.100 0.070 0.000 0.771 107 G HN 0.452 nan 8.290 nan 0.000 0.545 108 N N 0.291 119.034 118.700 0.071 0.000 2.142 108 N HA -0.082 4.656 4.740 -0.002 0.000 0.186 108 N C 2.340 177.898 175.510 0.080 0.000 1.023 108 N CA 0.999 54.101 53.050 0.087 0.000 0.852 108 N CB -0.490 38.049 38.487 0.088 0.000 0.998 108 N HN 0.189 nan 8.380 nan 0.000 0.424 109 V N 1.432 121.394 119.914 0.080 0.000 2.343 109 V HA -0.166 3.953 4.120 -0.002 0.000 0.247 109 V C 2.366 178.452 176.094 -0.012 0.000 1.051 109 V CA 0.970 63.301 62.300 0.053 0.000 1.036 109 V CB -0.520 31.350 31.823 0.077 0.000 0.654 109 V HN 0.194 nan 8.190 nan 0.000 0.451 110 L N 0.043 121.251 121.223 -0.026 0.000 2.012 110 L HA -0.135 4.204 4.340 -0.002 0.000 0.210 110 L C 2.368 179.183 176.870 -0.092 0.000 1.073 110 L CA 1.906 56.698 54.840 -0.080 0.000 0.748 110 L CB -0.559 41.424 42.059 -0.128 0.000 0.891 110 L HN 0.123 nan 8.230 nan 0.000 0.431 111 V N -0.998 118.904 119.914 -0.020 0.000 2.332 111 V HA -0.378 3.741 4.120 -0.002 0.000 0.248 111 V C 2.622 178.628 176.094 -0.146 0.000 1.055 111 V CA 1.987 64.275 62.300 -0.021 0.000 1.038 111 V CB -0.852 31.071 31.823 0.167 0.000 0.651 111 V HN 0.677 nan 8.190 nan 0.000 0.450 112 C N -0.936 118.329 119.300 -0.059 0.000 2.440 112 C HA -0.074 4.384 4.460 -0.002 0.000 0.278 112 C C 2.723 177.659 174.990 -0.091 0.000 1.295 112 C CA 0.629 59.615 59.018 -0.053 0.000 1.738 112 C CB -0.802 26.928 27.740 -0.017 0.000 1.987 112 C HN 0.447 nan 8.230 nan 0.000 0.492 113 V N 1.010 120.851 119.914 -0.122 0.000 2.358 113 V HA -0.196 3.922 4.120 -0.002 0.000 0.246 113 V C 2.346 178.320 176.094 -0.202 0.000 1.047 113 V CA 1.777 64.003 62.300 -0.124 0.000 1.035 113 V CB -0.577 31.135 31.823 -0.185 0.000 0.658 113 V HN 0.547 nan 8.190 nan 0.000 0.452 114 L N 0.053 121.062 121.223 -0.356 0.000 2.083 114 L HA -0.152 4.187 4.340 -0.002 0.000 0.209 114 L C 2.716 179.284 176.870 -0.504 0.000 1.083 114 L CA 1.511 56.083 54.840 -0.447 0.000 0.752 114 L CB -0.808 40.793 42.059 -0.763 0.000 0.899 114 L HN 0.366 nan 8.230 nan 0.000 0.433 115 A N -1.021 121.404 122.820 -0.659 0.000 1.898 115 A HA -0.267 4.051 4.320 -0.002 0.000 0.216 115 A C 2.253 179.843 177.584 0.010 0.000 1.181 115 A CA 1.557 53.419 52.037 -0.291 0.000 0.620 115 A CB -0.957 17.998 19.000 -0.074 0.000 0.819 115 A HN 0.495 nan 8.150 nan 0.000 0.442 116 H N -1.304 117.732 119.070 -0.057 0.000 2.319 116 H HA -0.190 4.365 4.556 -0.002 0.000 0.299 116 H C 2.050 177.373 175.328 -0.008 0.000 1.092 116 H CA 2.065 58.117 56.048 0.008 0.000 1.302 116 H CB -0.125 29.677 29.762 0.067 0.000 1.373 116 H HN 0.730 nan 8.280 nan 0.000 0.497 117 H N -1.346 117.569 119.070 -0.258 0.000 2.343 117 H HA -0.086 4.468 4.556 -0.003 0.000 0.303 117 H C 1.871 176.864 175.328 -0.557 0.000 1.068 117 H CA 1.097 56.855 56.048 -0.484 0.000 1.359 117 H CB -0.060 29.349 29.762 -0.588 0.000 1.402 117 H HN 0.331 nan 8.280 nan 0.000 0.515 118 F N 0.718 120.669 119.950 0.002 0.000 2.743 118 F HA 0.105 4.631 4.527 -0.003 0.000 0.297 118 F C 1.939 177.766 175.800 0.046 0.000 1.131 118 F CA 0.390 58.408 58.000 0.030 0.000 1.426 118 F CB 0.073 39.122 39.000 0.083 0.000 1.116 118 F HN 0.269 nan 8.300 nan 0.000 0.583 119 G N 1.599 110.480 108.800 0.136 0.000 2.634 119 G HA2 -0.482 3.477 3.960 -0.002 0.000 0.309 119 G HA3 -0.482 3.477 3.960 -0.002 0.000 0.309 119 G C 1.432 176.442 174.900 0.184 0.000 1.265 119 G CA 0.658 45.824 45.100 0.111 0.000 0.998 119 G HN 0.315 nan 8.290 nan 0.000 0.551 120 K N 1.605 122.084 120.400 0.132 0.000 2.286 120 K HA -0.126 4.192 4.320 -0.002 0.000 0.203 120 K C 2.094 178.781 176.600 0.146 0.000 1.045 120 K CA 2.569 58.929 56.287 0.122 0.000 0.935 120 K CB -0.389 32.158 32.500 0.080 0.000 0.737 120 K HN 0.747 nan 8.250 nan 0.000 0.460 121 E N -0.598 119.718 120.200 0.194 0.000 2.347 121 E HA -0.088 4.260 4.350 -0.002 0.000 0.196 121 E C -0.302 176.422 176.600 0.207 0.000 1.008 121 E CA 0.053 56.568 56.400 0.192 0.000 0.852 121 E CB -0.017 29.838 29.700 0.259 0.000 0.783 121 E HN 0.244 nan 8.360 nan 0.000 0.505 122 F N 2.358 122.370 119.950 0.103 0.000 2.573 122 F HA 0.090 4.616 4.527 -0.002 0.000 0.349 122 F C 0.257 176.099 175.800 0.070 0.000 1.213 122 F CA -0.449 57.595 58.000 0.074 0.000 1.300 122 F CB -0.250 38.810 39.000 0.100 0.000 1.661 122 F HN -0.210 nan 8.300 nan 0.000 0.616 123 T N 1.781 116.283 114.554 -0.086 0.000 2.813 123 T HA 0.184 4.533 4.350 -0.002 0.000 0.297 123 T C -1.564 173.042 174.700 -0.157 0.000 1.036 123 T CA -1.392 60.664 62.100 -0.073 0.000 1.044 123 T CB 1.085 69.926 68.868 -0.045 0.000 0.993 123 T HN 0.182 nan 8.240 nan 0.000 0.535 124 P HA -0.084 nan 4.420 nan 0.000 0.215 124 P C -1.396 175.848 177.300 -0.093 0.000 1.163 124 P CA 1.532 64.596 63.100 -0.060 0.000 0.894 124 P CB -1.148 30.543 31.700 -0.014 0.000 0.791 125 P HA -0.059 nan 4.420 nan 0.000 0.221 125 P C 1.536 178.765 177.300 -0.117 0.000 1.150 125 P CA 0.929 63.982 63.100 -0.078 0.000 0.800 125 P CB -0.387 31.281 31.700 -0.054 0.000 0.787 126 V N 0.089 119.884 119.914 -0.198 0.000 2.488 126 V HA -0.211 3.908 4.120 -0.002 0.000 0.246 126 V C 2.795 178.699 176.094 -0.316 0.000 1.046 126 V CA 1.652 63.814 62.300 -0.231 0.000 1.053 126 V CB -1.124 30.537 31.823 -0.270 0.000 0.679 126 V HN 0.172 nan 8.190 nan 0.000 0.458 127 Q N 0.389 119.839 119.800 -0.583 0.000 2.061 127 Q HA -0.242 4.097 4.340 -0.002 0.000 0.204 127 Q C 2.258 178.250 176.000 -0.014 0.000 0.984 127 Q CA 2.215 57.786 55.803 -0.387 0.000 0.846 127 Q CB -0.303 28.321 28.738 -0.190 0.000 0.902 127 Q HN 0.597 nan 8.270 nan 0.000 0.421 128 A N 0.821 123.618 122.820 -0.038 0.000 1.940 128 A HA -0.172 4.146 4.320 -0.002 0.000 0.219 128 A C 2.269 179.860 177.584 0.012 0.000 1.176 128 A CA 1.907 53.948 52.037 0.008 0.000 0.631 128 A CB -0.957 18.039 19.000 -0.008 0.000 0.814 128 A HN 0.600 nan 8.150 nan 0.000 0.446 129 A N -1.602 121.206 122.820 -0.020 0.000 1.873 129 A HA -0.041 4.277 4.320 -0.002 0.000 0.215 129 A C 2.084 179.625 177.584 -0.071 0.000 1.186 129 A CA 1.472 53.465 52.037 -0.073 0.000 0.616 129 A CB -0.824 18.094 19.000 -0.136 0.000 0.823 129 A HN 0.548 nan 8.150 nan 0.000 0.442 130 Y N 0.426 120.746 120.300 0.034 0.000 2.274 130 Y HA -0.215 4.333 4.550 -0.002 0.000 0.290 130 Y C 2.837 178.812 175.900 0.124 0.000 1.145 130 Y CA 1.720 59.898 58.100 0.131 0.000 1.203 130 Y CB -0.052 38.587 38.460 0.299 0.000 0.984 130 Y HN 0.324 nan 8.280 nan 0.000 0.533 131 Q N 0.375 120.309 119.800 0.223 0.000 2.084 131 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 131 Q C 2.081 178.140 176.000 0.098 0.000 0.978 131 Q CA 1.426 57.324 55.803 0.159 0.000 0.844 131 Q CB -0.324 28.486 28.738 0.121 0.000 0.898 131 Q HN 0.478 nan 8.270 nan 0.000 0.426 132 K N -0.070 120.362 120.400 0.054 0.000 2.097 132 K HA -0.081 4.238 4.320 -0.002 0.000 0.206 132 K C 2.197 178.795 176.600 -0.003 0.000 1.049 132 K CA 1.032 57.330 56.287 0.017 0.000 0.933 132 K CB 0.008 32.501 32.500 -0.011 0.000 0.717 132 K HN -0.029 nan 8.250 nan 0.000 0.442 133 V N 1.103 121.004 119.914 -0.021 0.000 2.307 133 V HA -0.227 3.891 4.120 -0.002 0.000 0.245 133 V C 2.314 178.420 176.094 0.020 0.000 1.045 133 V CA 1.906 64.170 62.300 -0.060 0.000 1.024 133 V CB -0.459 31.263 31.823 -0.169 0.000 0.651 133 V HN 0.263 nan 8.190 nan 0.000 0.449 134 V N -0.592 119.410 119.914 0.147 0.000 2.490 134 V HA -0.135 3.984 4.120 -0.002 0.000 0.250 134 V C 2.430 178.580 176.094 0.093 0.000 1.061 134 V CA 1.933 64.351 62.300 0.197 0.000 1.064 134 V CB -1.306 30.658 31.823 0.234 0.000 0.670 134 V HN 0.379 nan 8.190 nan 0.000 0.461 135 A N 1.382 124.241 122.820 0.066 0.000 1.898 135 A HA 0.103 4.422 4.320 -0.002 0.000 0.216 135 A C 2.418 180.005 177.584 0.005 0.000 1.181 135 A CA 1.833 53.893 52.037 0.038 0.000 0.620 135 A CB -1.518 17.505 19.000 0.038 0.000 0.819 135 A HN 0.702 nan 8.150 nan 0.000 0.442 136 G N -0.544 108.248 108.800 -0.014 0.000 2.418 136 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.217 136 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.217 136 G C 1.489 176.344 174.900 -0.075 0.000 1.158 136 G CA 1.304 46.381 45.100 -0.039 0.000 0.771 136 G HN 0.319 nan 8.290 nan 0.000 0.545 137 V N 1.430 121.275 119.914 -0.115 0.000 2.358 137 V HA -0.071 4.047 4.120 -0.002 0.000 0.246 137 V C 3.305 179.223 176.094 -0.294 0.000 1.047 137 V CA 1.849 63.990 62.300 -0.266 0.000 1.035 137 V CB -0.770 30.855 31.823 -0.329 0.000 0.658 137 V HN 0.469 nan 8.190 nan 0.000 0.452 138 A N 0.472 123.217 122.820 -0.126 0.000 1.908 138 A HA -0.292 4.027 4.320 -0.002 0.000 0.218 138 A C 2.045 179.612 177.584 -0.028 0.000 1.181 138 A CA 2.408 54.417 52.037 -0.047 0.000 0.627 138 A CB -0.891 18.153 19.000 0.072 0.000 0.818 138 A HN 0.696 nan 8.150 nan 0.000 0.445 139 N N -0.087 118.601 118.700 -0.020 0.000 2.120 139 N HA -0.067 4.672 4.740 -0.002 0.000 0.188 139 N C 1.950 177.478 175.510 0.031 0.000 1.024 139 N CA 1.005 54.065 53.050 0.016 0.000 0.852 139 N CB -0.238 38.256 38.487 0.012 0.000 1.003 139 N HN 0.510 nan 8.380 nan 0.000 0.424 140 A N 1.100 123.901 122.820 -0.032 0.000 1.930 140 A HA -0.037 4.281 4.320 -0.002 0.000 0.217 140 A C 2.080 179.726 177.584 0.103 0.000 1.175 140 A CA 0.895 52.937 52.037 0.007 0.000 0.627 140 A CB -0.602 18.414 19.000 0.026 0.000 0.815 140 A HN 0.188 nan 8.150 nan 0.000 0.443 141 L N -1.053 120.066 121.223 -0.173 0.000 2.275 141 L HA -0.113 4.225 4.340 -0.002 0.000 0.215 141 L C 2.600 179.545 176.870 0.124 0.000 1.119 141 L CA 0.806 55.484 54.840 -0.270 0.000 0.790 141 L CB -0.163 41.230 42.059 -1.110 0.000 0.919 141 L HN 0.452 nan 8.230 nan 0.000 0.443 142 A N -1.175 121.758 122.820 0.189 0.000 2.267 142 A HA -0.069 4.249 4.320 -0.002 0.000 0.213 142 A C 1.852 179.630 177.584 0.323 0.000 1.192 142 A CA 0.383 52.559 52.037 0.232 0.000 0.851 142 A CB -0.666 18.362 19.000 0.046 0.000 0.881 142 A HN 0.638 nan 8.150 nan 0.000 0.494 143 H N -0.445 118.737 119.070 0.188 0.000 2.421 143 H HA 0.041 4.596 4.556 -0.002 0.000 0.298 143 H C 1.137 176.587 175.328 0.202 0.000 1.087 143 H CA 1.753 57.895 56.048 0.158 0.000 1.330 143 H CB 0.084 29.906 29.762 0.100 0.000 1.388 143 H HN 0.156 nan 8.280 nan 0.000 0.526 144 K N 0.618 120.875 120.400 -0.239 0.000 2.458 144 K HA 0.031 4.350 4.320 -0.002 0.000 0.194 144 K C -0.697 175.970 176.600 0.112 0.000 1.024 144 K CA -0.131 56.047 56.287 -0.181 0.000 1.108 144 K CB 0.016 32.340 32.500 -0.293 0.000 0.846 144 K HN 0.411 nan 8.250 nan 0.000 0.518 145 Y N 1.296 121.639 120.300 0.072 0.000 2.309 145 Y HA 0.037 4.585 4.550 -0.003 0.000 0.327 145 Y C 1.029 176.996 175.900 0.111 0.000 1.172 145 Y CA -0.146 58.001 58.100 0.078 0.000 1.280 145 Y CB 0.651 39.139 38.460 0.048 0.000 1.234 145 Y HN 0.259 nan 8.280 nan 0.000 0.512 146 H N 0.000 119.147 119.070 0.128 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.095 56.048 0.078 0.000 1.023 146 H CB 0.000 29.780 29.762 0.029 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496