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 3jqj_1_J DATA FIRST_RESID 10 DATA SEQUENCE RPRMVDVTEK PETFRTATAE AFVELTEEAL SALEKGGVGK GDPLVVAQLA DATA SEQUENCE GILAAKKTAD LIPLCHPLPL TGVEVRVELL KAEKRVRIEA TVKTKAETGV DATA SEQUENCE EMEAMTACAV AALTVYDMLK AASKGLVISQ VRLLHKAGGK SGEWRRE 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.292 176.300 -0.014 0.000 0.893 10 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 10 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 11 P HA 0.277 nan 4.420 nan 0.000 0.269 11 P C -1.253 176.032 177.300 -0.025 0.000 1.215 11 P CA -0.391 62.696 63.100 -0.022 0.000 0.780 11 P CB 0.431 32.117 31.700 -0.024 0.000 0.898 12 R N 0.395 120.876 120.500 -0.032 0.000 2.687 12 R HA 0.475 4.815 4.340 0.000 0.000 0.265 12 R C -1.254 175.010 176.300 -0.059 0.000 1.048 12 R CA -0.899 55.178 56.100 -0.037 0.000 0.884 12 R CB 0.804 31.090 30.300 -0.022 0.000 1.258 12 R HN 0.356 nan 8.270 nan 0.000 0.469 13 M N 3.676 123.225 119.600 -0.085 0.000 2.151 13 M HA 0.206 4.686 4.480 0.000 0.000 0.349 13 M C -0.647 175.618 176.300 -0.058 0.000 1.284 13 M CA -0.758 54.440 55.300 -0.170 0.000 1.173 13 M CB 1.027 33.467 32.600 -0.267 0.000 1.469 13 M HN 0.552 nan 8.290 nan 0.000 0.439 14 V N 4.236 124.161 119.914 0.020 0.000 2.780 14 V HA -0.168 3.952 4.120 0.000 0.000 0.301 14 V C 0.496 176.696 176.094 0.177 0.000 1.168 14 V CA 0.739 63.100 62.300 0.102 0.000 1.305 14 V CB -0.217 31.684 31.823 0.131 0.000 0.858 14 V HN 0.731 nan 8.190 nan 0.000 0.502 15 D N 4.291 124.748 120.400 0.095 0.000 2.325 15 D HA 0.258 4.898 4.640 0.000 0.000 0.251 15 D C 0.450 176.782 176.300 0.053 0.000 1.196 15 D CA -0.106 53.943 54.000 0.082 0.000 0.866 15 D CB 1.339 42.163 40.800 0.040 0.000 1.101 15 D HN 0.432 nan 8.370 nan 0.000 0.476 16 V N 1.140 121.077 119.914 0.038 0.000 3.070 16 V HA 0.159 4.279 4.120 0.000 0.000 0.345 16 V C 1.512 177.587 176.094 -0.032 0.000 1.403 16 V CA -0.222 62.057 62.300 -0.035 0.000 1.155 16 V CB -0.049 31.685 31.823 -0.148 0.000 1.140 16 V HN 0.385 nan 8.190 nan 0.000 0.505 17 T N 1.491 116.044 114.554 -0.002 0.000 2.699 17 T HA -0.199 4.151 4.350 0.000 0.000 0.268 17 T C 1.336 176.029 174.700 -0.012 0.000 1.036 17 T CA 2.555 64.654 62.100 -0.002 0.000 1.147 17 T CB -0.188 68.685 68.868 0.008 0.000 0.862 17 T HN 0.748 nan 8.240 nan 0.000 0.446 18 E N 0.298 120.490 120.200 -0.014 0.000 2.444 18 E HA 0.129 4.479 4.350 0.000 0.000 0.191 18 E C 0.088 176.673 176.600 -0.025 0.000 1.041 18 E CA -0.059 56.331 56.400 -0.017 0.000 0.883 18 E CB 0.357 30.050 29.700 -0.012 0.000 1.024 18 E HN 0.422 nan 8.360 nan 0.000 0.470 19 K N 2.588 122.968 120.400 -0.033 0.000 2.144 19 K HA 0.220 4.540 4.320 0.000 0.000 0.270 19 K C -2.238 174.335 176.600 -0.045 0.000 1.005 19 K CA -1.779 54.484 56.287 -0.041 0.000 0.932 19 K CB 0.651 33.120 32.500 -0.052 0.000 1.021 19 K HN -0.048 nan 8.250 nan 0.000 0.462 20 P HA 0.034 nan 4.420 nan 0.000 0.272 20 P C -1.017 176.245 177.300 -0.063 0.000 1.223 20 P CA -0.090 62.977 63.100 -0.055 0.000 0.784 20 P CB 0.627 32.291 31.700 -0.060 0.000 0.923 21 E N 0.991 121.151 120.200 -0.067 0.000 2.129 21 E HA 0.243 4.593 4.350 0.000 0.000 0.283 21 E C 0.277 176.811 176.600 -0.111 0.000 1.080 21 E CA -0.146 56.216 56.400 -0.064 0.000 0.867 21 E CB 0.461 30.135 29.700 -0.043 0.000 1.056 21 E HN 0.485 nan 8.360 nan 0.000 0.404 22 T N -0.319 114.179 114.554 -0.094 0.000 2.930 22 T HA 0.446 4.796 4.350 0.000 0.000 0.290 22 T C -0.063 174.632 174.700 -0.009 0.000 1.052 22 T CA -0.853 61.154 62.100 -0.155 0.000 1.017 22 T CB 0.634 69.440 68.868 -0.103 0.000 1.137 22 T HN 0.219 nan 8.240 nan 0.000 0.511 23 F N 1.247 121.198 119.950 0.003 0.000 2.506 23 F HA 0.418 4.945 4.527 0.000 0.000 0.371 23 F C 1.380 177.187 175.800 0.012 0.000 1.078 23 F CA -0.797 57.208 58.000 0.009 0.000 1.195 23 F CB 0.635 39.644 39.000 0.015 0.000 1.099 23 F HN 0.259 nan 8.300 nan 0.000 0.548 24 R N 1.430 122.055 120.500 0.208 0.000 2.740 24 R HA 0.593 4.933 4.340 0.000 0.000 0.282 24 R C -0.701 175.657 176.300 0.098 0.000 0.969 24 R CA -0.845 55.325 56.100 0.117 0.000 0.918 24 R CB 2.432 32.772 30.300 0.068 0.000 1.175 24 R HN 0.550 nan 8.270 nan 0.000 0.464 25 T N 0.172 114.782 114.554 0.094 0.000 2.923 25 T HA 0.780 5.130 4.350 0.000 0.000 0.311 25 T C -1.886 172.881 174.700 0.111 0.000 1.183 25 T CA -0.472 61.691 62.100 0.106 0.000 1.020 25 T CB 1.647 70.602 68.868 0.146 0.000 1.165 25 T HN 0.685 nan 8.240 nan 0.000 0.482 26 A N 2.399 125.288 122.820 0.115 0.000 2.520 26 A HA 0.779 5.099 4.320 0.000 0.000 0.298 26 A C -0.696 176.969 177.584 0.134 0.000 1.051 26 A CA -0.676 51.432 52.037 0.119 0.000 0.690 26 A CB 1.941 20.974 19.000 0.056 0.000 1.281 26 A HN 0.774 nan 8.150 nan 0.000 0.402 27 T N 0.967 115.626 114.554 0.175 0.000 2.881 27 T HA 0.780 5.130 4.350 0.000 0.000 0.290 27 T C -0.198 174.577 174.700 0.125 0.000 1.000 27 T CA 0.230 62.409 62.100 0.132 0.000 0.978 27 T CB 1.624 70.574 68.868 0.137 0.000 0.997 27 T HN 1.653 nan 8.240 nan 0.000 0.443 28 A N 2.716 125.578 122.820 0.070 0.000 2.530 28 A HA 0.978 5.298 4.320 0.000 0.000 0.288 28 A C -0.975 176.613 177.584 0.005 0.000 1.172 28 A CA -0.940 51.132 52.037 0.058 0.000 0.733 28 A CB 1.648 20.672 19.000 0.040 0.000 1.320 28 A HN 0.900 nan 8.150 nan 0.000 0.419 29 E N -0.758 119.431 120.200 -0.018 0.000 2.429 29 E HA 0.803 5.153 4.350 0.000 0.000 0.276 29 E C -0.844 175.655 176.600 -0.169 0.000 0.953 29 E CA -0.807 55.512 56.400 -0.135 0.000 0.787 29 E CB 2.057 31.653 29.700 -0.175 0.000 1.307 29 E HN 1.570 nan 8.360 nan 0.000 0.458 30 A N 0.845 123.447 122.820 -0.363 0.000 2.606 30 A HA 0.739 5.059 4.320 0.000 0.000 0.293 30 A C -1.909 175.361 177.584 -0.523 0.000 1.082 30 A CA -0.810 51.078 52.037 -0.249 0.000 0.685 30 A CB 1.032 19.979 19.000 -0.089 0.000 1.284 30 A HN 0.457 nan 8.150 nan 0.000 0.408 31 F N -0.360 119.606 119.950 0.026 0.000 2.588 31 F HA 0.674 5.201 4.527 -0.000 0.000 0.314 31 F C -0.194 175.624 175.800 0.031 0.000 1.069 31 F CA -0.816 57.201 58.000 0.027 0.000 0.931 31 F CB 2.611 41.625 39.000 0.024 0.000 1.260 31 F HN 0.306 nan 8.300 nan 0.000 0.465 32 V N 1.495 121.547 119.914 0.230 0.000 2.443 32 V HA 0.299 4.419 4.120 0.000 0.000 0.293 32 V C -0.649 175.535 176.094 0.149 0.000 1.021 32 V CA -0.987 61.409 62.300 0.160 0.000 0.848 32 V CB 1.467 33.366 31.823 0.125 0.000 0.998 32 V HN 0.687 nan 8.190 nan 0.000 0.424 33 E N 5.154 125.426 120.200 0.122 0.000 2.259 33 E HA 0.531 4.881 4.350 0.000 0.000 0.281 33 E C -0.967 175.678 176.600 0.075 0.000 1.027 33 E CA -0.376 56.074 56.400 0.084 0.000 0.838 33 E CB 1.618 31.351 29.700 0.055 0.000 1.066 33 E HN 0.499 nan 8.360 nan 0.000 0.401 34 L N 2.028 123.286 121.223 0.059 0.000 2.344 34 L HA 0.401 4.741 4.340 0.000 0.000 0.272 34 L C 0.716 177.605 176.870 0.033 0.000 1.035 34 L CA -0.895 53.973 54.840 0.047 0.000 0.807 34 L CB 1.401 43.484 42.059 0.040 0.000 1.237 34 L HN 0.569 nan 8.230 nan 0.000 0.442 35 T N -3.306 111.264 114.554 0.027 0.000 2.902 35 T HA 0.224 4.574 4.350 0.000 0.000 0.280 35 T C 0.845 175.553 174.700 0.013 0.000 0.992 35 T CA -0.812 61.299 62.100 0.019 0.000 1.015 35 T CB 1.684 70.562 68.868 0.017 0.000 1.044 35 T HN 0.478 nan 8.240 nan 0.000 0.520 36 E N 1.005 121.210 120.200 0.010 0.000 2.097 36 E HA -0.161 4.189 4.350 0.000 0.000 0.196 36 E C 1.925 178.528 176.600 0.004 0.000 1.000 36 E CA 1.536 57.940 56.400 0.007 0.000 0.804 36 E CB -0.270 29.433 29.700 0.005 0.000 0.740 36 E HN 0.782 nan 8.360 nan 0.000 0.454 37 E N 0.853 121.054 120.200 0.002 0.000 2.077 37 E HA -0.118 4.232 4.350 0.000 0.000 0.193 37 E C 1.965 178.562 176.600 -0.005 0.000 0.989 37 E CA 1.355 57.754 56.400 -0.002 0.000 0.800 37 E CB -0.420 29.277 29.700 -0.004 0.000 0.746 37 E HN 0.285 nan 8.360 nan 0.000 0.452 38 A N 0.722 123.540 122.820 -0.004 0.000 1.898 38 A HA -0.116 4.204 4.320 0.000 0.000 0.216 38 A C 2.169 179.753 177.584 -0.000 0.000 1.181 38 A CA 1.237 53.269 52.037 -0.007 0.000 0.620 38 A CB -0.678 18.321 19.000 -0.002 0.000 0.819 38 A HN 0.261 nan 8.150 nan 0.000 0.442 39 L N -0.007 121.221 121.223 0.007 0.000 2.046 39 L HA -0.125 4.215 4.340 0.000 0.000 0.208 39 L C 2.599 179.472 176.870 0.005 0.000 1.077 39 L CA 2.621 57.466 54.840 0.010 0.000 0.747 39 L CB -0.835 41.232 42.059 0.013 0.000 0.896 39 L HN 0.376 nan 8.230 nan 0.000 0.432 40 S N -0.689 115.012 115.700 0.002 0.000 2.351 40 S HA -0.231 4.239 4.470 0.000 0.000 0.220 40 S C 2.184 176.783 174.600 -0.002 0.000 1.035 40 S CA 1.570 59.770 58.200 0.000 0.000 1.031 40 S CB -0.642 62.557 63.200 -0.001 0.000 0.928 40 S HN 0.668 nan 8.310 nan 0.000 0.433 41 A N 1.654 124.470 122.820 -0.006 0.000 1.908 41 A HA -0.004 4.316 4.320 0.000 0.000 0.218 41 A C 2.340 179.920 177.584 -0.008 0.000 1.181 41 A CA 1.584 53.616 52.037 -0.010 0.000 0.627 41 A CB -0.976 18.014 19.000 -0.017 0.000 0.818 41 A HN 0.608 nan 8.150 nan 0.000 0.445 42 L N -0.308 120.912 121.223 -0.005 0.000 1.989 42 L HA -0.224 4.116 4.340 0.000 0.000 0.211 42 L C 2.509 179.379 176.870 0.001 0.000 1.071 42 L CA 2.200 57.039 54.840 -0.001 0.000 0.749 42 L CB -0.530 41.532 42.059 0.005 0.000 0.890 42 L HN 0.543 nan 8.230 nan 0.000 0.431 43 E N -0.434 119.767 120.200 0.002 0.000 2.265 43 E HA -0.232 4.118 4.350 0.000 0.000 0.196 43 E C 1.592 178.192 176.600 0.000 0.000 0.996 43 E CA 0.779 57.180 56.400 0.003 0.000 0.832 43 E CB 0.048 29.750 29.700 0.004 0.000 0.756 43 E HN 0.482 nan 8.360 nan 0.000 0.491 44 K N -0.618 119.781 120.400 -0.002 0.000 2.404 44 K HA 0.088 4.408 4.320 0.000 0.000 0.194 44 K C 0.823 177.421 176.600 -0.004 0.000 1.023 44 K CA 0.436 56.722 56.287 -0.003 0.000 1.094 44 K CB 0.969 33.467 32.500 -0.004 0.000 0.841 44 K HN 0.220 nan 8.250 nan 0.000 0.523 45 G N 0.433 109.231 108.800 -0.004 0.000 2.184 45 G HA2 -0.132 3.828 3.960 0.000 0.000 0.206 45 G HA3 -0.132 3.828 3.960 0.000 0.000 0.206 45 G C 0.369 175.265 174.900 -0.007 0.000 0.995 45 G CA -0.252 44.846 45.100 -0.004 0.000 0.651 45 G HN 0.663 nan 8.290 nan 0.000 0.511 46 G N -2.117 106.677 108.800 -0.009 0.000 2.409 46 G HA2 0.269 4.229 3.960 0.000 0.000 0.421 46 G HA3 0.269 4.229 3.960 0.000 0.000 0.421 46 G C 0.716 175.606 174.900 -0.017 0.000 1.259 46 G CA 1.037 46.129 45.100 -0.014 0.000 1.011 46 G HN 1.764 nan 8.290 nan 0.000 0.497 47 V N -2.380 117.521 119.914 -0.023 0.000 3.444 47 V HA 0.619 4.739 4.120 0.000 0.000 0.308 47 V C 1.684 177.766 176.094 -0.020 0.000 1.371 47 V CA 1.446 63.731 62.300 -0.024 0.000 1.141 47 V CB -0.185 31.616 31.823 -0.035 0.000 1.037 47 V HN 2.996 nan 8.190 nan 0.000 0.433 48 G N 0.900 109.691 108.800 -0.016 0.000 2.168 48 G HA2 -0.212 3.748 3.960 0.000 0.000 0.197 48 G HA3 -0.212 3.748 3.960 0.000 0.000 0.197 48 G C 0.577 175.470 174.900 -0.012 0.000 0.997 48 G CA 0.279 45.372 45.100 -0.013 0.000 0.658 48 G HN 0.518 nan 8.290 nan 0.000 0.513 49 K N 0.129 120.521 120.400 -0.014 0.000 2.354 49 K HA 0.500 4.820 4.320 0.000 0.000 0.194 49 K C 1.151 177.745 176.600 -0.009 0.000 1.038 49 K CA 0.630 56.910 56.287 -0.013 0.000 1.052 49 K CB 0.936 33.426 32.500 -0.017 0.000 0.861 49 K HN 1.304 nan 8.250 nan 0.000 0.535 50 G N 1.320 110.115 108.800 -0.009 0.000 2.355 50 G HA2 -0.159 3.801 3.960 0.000 0.000 0.619 50 G HA3 -0.159 3.801 3.960 0.000 0.000 0.619 50 G C -1.906 172.989 174.900 -0.007 0.000 1.337 50 G CA -0.990 44.106 45.100 -0.007 0.000 0.993 50 G HN 0.066 nan 8.290 nan 0.000 0.599 51 D N 0.852 121.249 120.400 -0.005 0.000 2.363 51 D HA 0.277 4.917 4.640 0.000 0.000 0.263 51 D C -0.778 175.520 176.300 -0.003 0.000 1.258 51 D CA -1.222 52.776 54.000 -0.003 0.000 0.907 51 D CB 1.426 42.224 40.800 -0.002 0.000 1.107 51 D HN -0.012 nan 8.370 nan 0.000 0.495 52 P HA -0.144 nan 4.420 nan 0.000 0.215 52 P C 1.609 178.911 177.300 0.004 0.000 1.157 52 P CA 1.062 64.162 63.100 -0.001 0.000 0.874 52 P CB 0.218 31.916 31.700 -0.003 0.000 0.790 53 L N -1.738 119.487 121.223 0.004 0.000 2.109 53 L HA -0.100 4.240 4.340 0.000 0.000 0.207 53 L C 2.352 179.222 176.870 0.001 0.000 1.086 53 L CA 1.088 55.930 54.840 0.003 0.000 0.760 53 L CB -1.181 40.880 42.059 0.003 0.000 0.910 53 L HN -0.127 nan 8.230 nan 0.000 0.437 54 V N -0.312 119.602 119.914 0.000 0.000 2.307 54 V HA -0.215 3.905 4.120 0.000 0.000 0.245 54 V C 2.479 178.573 176.094 0.000 0.000 1.045 54 V CA 1.471 63.770 62.300 -0.001 0.000 1.024 54 V CB -0.167 31.655 31.823 -0.001 0.000 0.651 54 V HN 0.185 nan 8.190 nan 0.000 0.449 55 V N 0.319 120.233 119.914 0.001 0.000 2.358 55 V HA -0.213 3.907 4.120 0.000 0.000 0.246 55 V C 2.678 178.775 176.094 0.005 0.000 1.047 55 V CA 1.884 64.186 62.300 0.003 0.000 1.035 55 V CB -1.104 30.721 31.823 0.003 0.000 0.658 55 V HN 0.548 nan 8.190 nan 0.000 0.452 56 A N -0.797 122.027 122.820 0.006 0.000 1.930 56 A HA -0.252 4.068 4.320 0.000 0.000 0.217 56 A C 2.260 179.845 177.584 0.002 0.000 1.175 56 A CA 1.774 53.816 52.037 0.008 0.000 0.627 56 A CB -0.497 18.510 19.000 0.012 0.000 0.815 56 A HN 0.497 nan 8.150 nan 0.000 0.443 57 Q N -0.127 119.672 119.800 -0.002 0.000 2.084 57 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 57 Q C 2.048 178.046 176.000 -0.004 0.000 0.978 57 Q CA 1.509 57.308 55.803 -0.006 0.000 0.844 57 Q CB -0.248 28.485 28.738 -0.007 0.000 0.898 57 Q HN 0.696 nan 8.270 nan 0.000 0.426 58 L N 0.112 121.334 121.223 -0.001 0.000 2.093 58 L HA -0.124 4.216 4.340 0.000 0.000 0.208 58 L C 2.542 179.412 176.870 0.001 0.000 1.085 58 L CA 0.947 55.787 54.840 -0.001 0.000 0.755 58 L CB -0.535 41.524 42.059 0.000 0.000 0.904 58 L HN 0.176 nan 8.230 nan 0.000 0.435 59 A N 0.151 122.973 122.820 0.003 0.000 1.972 59 A HA -0.142 4.178 4.320 0.000 0.000 0.219 59 A C 2.362 179.948 177.584 0.003 0.000 1.169 59 A CA 1.699 53.740 52.037 0.005 0.000 0.635 59 A CB -1.150 17.855 19.000 0.010 0.000 0.810 59 A HN 0.455 nan 8.150 nan 0.000 0.446 60 G N 0.092 108.892 108.800 0.000 0.000 2.421 60 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 60 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 60 G C 1.524 176.423 174.900 -0.002 0.000 1.171 60 G CA 1.111 46.210 45.100 -0.003 0.000 0.775 60 G HN 0.482 nan 8.290 nan 0.000 0.543 61 I N 0.372 120.941 120.570 -0.002 0.000 2.226 61 I HA -0.135 4.035 4.170 0.000 0.000 0.245 61 I C 2.707 178.824 176.117 0.001 0.000 1.100 61 I CA 0.707 62.006 61.300 -0.001 0.000 1.374 61 I CB -0.215 37.784 38.000 -0.002 0.000 1.057 61 I HN 0.128 nan 8.210 nan 0.000 0.413 62 L N 0.474 121.698 121.223 0.002 0.000 2.083 62 L HA -0.184 4.156 4.340 0.000 0.000 0.209 62 L C 2.837 179.709 176.870 0.004 0.000 1.083 62 L CA 1.273 56.114 54.840 0.003 0.000 0.752 62 L CB -0.721 41.340 42.059 0.003 0.000 0.899 62 L HN 0.231 nan 8.230 nan 0.000 0.433 63 A N 0.063 122.885 122.820 0.003 0.000 1.933 63 A HA -0.157 4.163 4.320 0.000 0.000 0.218 63 A C 2.559 180.145 177.584 0.004 0.000 1.175 63 A CA 1.614 53.653 52.037 0.003 0.000 0.628 63 A CB -0.665 18.336 19.000 0.003 0.000 0.814 63 A HN 0.393 nan 8.150 nan 0.000 0.444 64 A N 0.005 122.828 122.820 0.004 0.000 1.908 64 A HA -0.199 4.121 4.320 0.000 0.000 0.218 64 A C 2.092 179.680 177.584 0.008 0.000 1.181 64 A CA 1.859 53.900 52.037 0.006 0.000 0.627 64 A CB -0.431 18.572 19.000 0.005 0.000 0.818 64 A HN 0.544 nan 8.150 nan 0.000 0.445 65 K N -0.522 119.882 120.400 0.007 0.000 2.288 65 K HA -0.037 4.283 4.320 0.000 0.000 0.201 65 K C 1.395 178.000 176.600 0.008 0.000 1.048 65 K CA 1.158 57.450 56.287 0.008 0.000 0.956 65 K CB -0.048 32.456 32.500 0.007 0.000 0.746 65 K HN 0.405 nan 8.250 nan 0.000 0.461 66 K N 0.087 120.491 120.400 0.006 0.000 2.404 66 K HA 0.064 4.384 4.320 0.000 0.000 0.194 66 K C 1.464 178.067 176.600 0.004 0.000 1.023 66 K CA 0.260 56.550 56.287 0.005 0.000 1.094 66 K CB 0.426 32.928 32.500 0.004 0.000 0.841 66 K HN 0.012 nan 8.250 nan 0.000 0.523 67 T N 1.484 116.041 114.554 0.006 0.000 2.653 67 T HA -0.248 4.102 4.350 0.000 0.000 0.268 67 T C 2.010 176.712 174.700 0.004 0.000 1.035 67 T CA 1.786 63.890 62.100 0.005 0.000 1.154 67 T CB -0.211 68.663 68.868 0.009 0.000 0.862 67 T HN 0.358 nan 8.240 nan 0.000 0.441 68 A N 1.026 123.851 122.820 0.008 0.000 2.070 68 A HA -0.109 4.211 4.320 0.000 0.000 0.220 68 A C 2.051 179.631 177.584 -0.006 0.000 1.159 68 A CA 1.818 53.858 52.037 0.004 0.000 0.656 68 A CB -0.573 18.435 19.000 0.012 0.000 0.800 68 A HN 0.480 nan 8.150 nan 0.000 0.453 69 D N -0.840 119.559 120.400 -0.003 0.000 2.289 69 D HA 0.036 4.676 4.640 0.000 0.000 0.207 69 D C 1.683 177.978 176.300 -0.008 0.000 0.966 69 D CA 0.692 54.688 54.000 -0.006 0.000 0.868 69 D CB 0.004 40.802 40.800 -0.002 0.000 0.943 69 D HN 0.448 nan 8.370 nan 0.000 0.514 70 L N -0.281 120.938 121.223 -0.007 0.000 2.316 70 L HA 0.178 4.518 4.340 0.000 0.000 0.207 70 L C 0.284 177.146 176.870 -0.012 0.000 1.070 70 L CA 0.100 54.936 54.840 -0.008 0.000 0.820 70 L CB 0.357 42.413 42.059 -0.005 0.000 0.992 70 L HN -0.028 nan 8.230 nan 0.000 0.466 71 I N 0.989 121.551 120.570 -0.013 0.000 2.291 71 I HA 0.193 4.363 4.170 0.000 0.000 0.290 71 I C -1.445 174.656 176.117 -0.027 0.000 1.050 71 I CA -2.342 58.948 61.300 -0.017 0.000 1.245 71 I CB 0.500 38.492 38.000 -0.013 0.000 1.405 71 I HN -0.200 nan 8.210 nan 0.000 0.478 72 P HA -0.175 nan 4.420 nan 0.000 0.217 72 P C 1.418 178.681 177.300 -0.062 0.000 1.162 72 P CA 1.646 64.722 63.100 -0.040 0.000 0.901 72 P CB 0.286 31.966 31.700 -0.034 0.000 0.793 73 L N -2.486 118.696 121.223 -0.067 0.000 2.611 73 L HA 0.138 4.478 4.340 0.000 0.000 0.229 73 L C 0.989 177.767 176.870 -0.153 0.000 1.137 73 L CA -0.525 54.250 54.840 -0.109 0.000 0.901 73 L CB -0.492 41.518 42.059 -0.081 0.000 1.098 73 L HN 0.047 nan 8.230 nan 0.000 0.456 74 C N 0.711 119.956 119.300 -0.091 0.000 2.601 74 C HA 0.209 4.669 4.460 0.000 0.000 0.409 74 C C 0.741 175.685 174.990 -0.077 0.000 1.293 74 C CA -0.351 58.644 59.018 -0.037 0.000 2.101 74 C CB -0.337 27.403 27.740 0.001 0.000 2.639 74 C HN 0.365 nan 8.230 nan 0.000 0.592 75 H N 5.090 124.154 119.070 -0.009 0.000 2.582 75 H HA 0.367 4.923 4.556 0.000 0.000 0.345 75 H C -1.920 173.406 175.328 -0.003 0.000 1.104 75 H CA -0.971 55.074 56.048 -0.005 0.000 1.390 75 H CB 0.365 30.124 29.762 -0.005 0.000 1.461 75 H HN 0.574 nan 8.280 nan 0.000 0.551 76 P HA 0.132 nan 4.420 nan 0.000 0.282 76 P C -0.888 176.454 177.300 0.070 0.000 1.262 76 P CA -0.007 63.131 63.100 0.064 0.000 0.773 76 P CB 0.908 32.632 31.700 0.040 0.000 0.879 77 L N 5.218 126.473 121.223 0.052 0.000 2.333 77 L HA 0.544 4.884 4.340 0.000 0.000 0.263 77 L C -2.078 174.810 176.870 0.030 0.000 1.014 77 L CA -2.280 52.583 54.840 0.040 0.000 0.820 77 L CB 2.466 44.546 42.059 0.035 0.000 1.352 77 L HN 0.239 nan 8.230 nan 0.000 0.421 78 P HA 0.277 nan 4.420 nan 0.000 0.274 78 P C -0.841 176.474 177.300 0.025 0.000 1.504 78 P CA -0.277 62.837 63.100 0.024 0.000 1.011 78 P CB 0.392 32.108 31.700 0.026 0.000 1.366 79 L N 3.123 124.358 121.223 0.020 0.000 2.410 79 L HA 0.113 4.453 4.340 0.000 0.000 0.273 79 L C 1.841 178.718 176.870 0.012 0.000 1.152 79 L CA 0.113 54.963 54.840 0.017 0.000 0.855 79 L CB 0.454 42.522 42.059 0.014 0.000 1.129 79 L HN 0.394 nan 8.230 nan 0.000 0.463 80 T N -1.863 112.695 114.554 0.008 0.000 2.990 80 T HA 0.284 4.634 4.350 0.000 0.000 0.250 80 T C 0.601 175.290 174.700 -0.017 0.000 1.041 80 T CA 0.217 62.314 62.100 -0.005 0.000 1.010 80 T CB 0.556 69.417 68.868 -0.012 0.000 1.003 80 T HN 0.692 nan 8.240 nan 0.000 0.499 81 G N 0.253 109.045 108.800 -0.013 0.000 2.766 81 G HA2 0.551 4.511 3.960 0.000 0.000 0.297 81 G HA3 0.551 4.511 3.960 0.000 0.000 0.297 81 G C -1.977 172.919 174.900 -0.007 0.000 1.431 81 G CA -0.565 44.525 45.100 -0.016 0.000 1.042 81 G HN 0.255 nan 8.290 nan 0.000 0.542 82 V N 1.937 121.847 119.914 -0.007 0.000 2.612 82 V HA 0.578 4.698 4.120 0.000 0.000 0.301 82 V C -1.098 174.992 176.094 -0.006 0.000 1.059 82 V CA -0.896 61.402 62.300 -0.003 0.000 0.886 82 V CB 1.854 33.676 31.823 -0.001 0.000 1.007 82 V HN 0.736 nan 8.190 nan 0.000 0.426 83 E N 3.198 123.394 120.200 -0.006 0.000 2.248 83 E HA 0.747 5.097 4.350 0.000 0.000 0.267 83 E C -1.475 175.119 176.600 -0.010 0.000 0.877 83 E CA -0.500 55.895 56.400 -0.009 0.000 0.759 83 E CB 3.015 32.708 29.700 -0.012 0.000 1.182 83 E HN 0.404 nan 8.360 nan 0.000 0.418 84 V N 2.554 122.461 119.914 -0.012 0.000 2.760 84 V HA 0.507 4.627 4.120 0.000 0.000 0.309 84 V C -0.355 175.728 176.094 -0.019 0.000 1.077 84 V CA -0.836 61.454 62.300 -0.017 0.000 0.910 84 V CB 2.551 34.365 31.823 -0.014 0.000 1.008 84 V HN 0.511 nan 8.190 nan 0.000 0.424 85 R N 2.758 123.242 120.500 -0.027 0.000 2.575 85 R HA 0.819 5.159 4.340 0.000 0.000 0.293 85 R C -2.077 174.202 176.300 -0.035 0.000 0.983 85 R CA -0.411 55.673 56.100 -0.026 0.000 0.887 85 R CB 2.197 32.483 30.300 -0.025 0.000 1.184 85 R HN 0.534 nan 8.270 nan 0.000 0.445 86 V N 5.030 124.928 119.914 -0.025 0.000 2.376 86 V HA 0.335 4.455 4.120 0.000 0.000 0.287 86 V C -0.635 175.451 176.094 -0.013 0.000 1.015 86 V CA -0.623 61.662 62.300 -0.026 0.000 0.834 86 V CB 1.337 33.151 31.823 -0.016 0.000 1.001 86 V HN 0.878 nan 8.190 nan 0.000 0.428 87 E N 5.059 125.252 120.200 -0.011 0.000 2.317 87 E HA 0.627 4.977 4.350 0.000 0.000 0.270 87 E C -1.316 175.298 176.600 0.022 0.000 0.885 87 E CA -0.964 55.439 56.400 0.005 0.000 0.760 87 E CB 3.046 32.750 29.700 0.006 0.000 1.227 87 E HN 0.472 nan 8.360 nan 0.000 0.434 88 L N 3.537 124.776 121.223 0.026 0.000 2.276 88 L HA 0.327 4.667 4.340 0.000 0.000 0.286 88 L C -0.951 175.945 176.870 0.043 0.000 1.061 88 L CA -0.769 54.093 54.840 0.037 0.000 0.807 88 L CB 0.535 42.610 42.059 0.027 0.000 1.177 88 L HN 0.653 nan 8.230 nan 0.000 0.429 89 L N 6.505 127.765 121.223 0.061 0.000 2.353 89 L HA 0.222 4.562 4.340 0.000 0.000 0.269 89 L C 1.297 178.194 176.870 0.045 0.000 1.085 89 L CA -0.268 54.607 54.840 0.059 0.000 0.938 89 L CB 0.929 43.041 42.059 0.089 0.000 1.312 89 L HN 0.741 nan 8.230 nan 0.000 0.429 90 K N 2.213 122.632 120.400 0.032 0.000 2.020 90 K HA -0.260 4.060 4.320 0.000 0.000 0.212 90 K C 1.969 178.581 176.600 0.020 0.000 1.050 90 K CA 2.017 58.318 56.287 0.024 0.000 0.929 90 K CB 0.101 32.611 32.500 0.018 0.000 0.714 90 K HN 0.700 nan 8.250 nan 0.000 0.443 91 A N 1.230 124.060 122.820 0.018 0.000 1.908 91 A HA -0.205 4.115 4.320 0.000 0.000 0.218 91 A C 1.659 179.249 177.584 0.011 0.000 1.181 91 A CA 1.916 53.961 52.037 0.012 0.000 0.627 91 A CB -0.438 18.568 19.000 0.010 0.000 0.818 91 A HN 0.532 nan 8.150 nan 0.000 0.445 92 E N -0.676 119.533 120.200 0.015 0.000 2.502 92 E HA 0.045 4.395 4.350 0.000 0.000 0.194 92 E C -0.383 176.225 176.600 0.014 0.000 1.062 92 E CA 0.064 56.468 56.400 0.008 0.000 0.867 92 E CB -0.063 29.641 29.700 0.007 0.000 0.888 92 E HN 0.536 nan 8.360 nan 0.000 0.510 93 K N 0.767 121.181 120.400 0.023 0.000 3.148 93 K HA -0.248 4.072 4.320 0.000 0.000 0.267 93 K C -0.507 176.119 176.600 0.043 0.000 0.996 93 K CA 0.712 57.015 56.287 0.028 0.000 0.737 93 K CB -1.567 30.944 32.500 0.018 0.000 1.308 93 K HN 0.296 nan 8.250 nan 0.000 0.470 94 R N -2.778 117.761 120.500 0.065 0.000 2.692 94 R HA 0.578 4.918 4.340 0.000 0.000 0.269 94 R C -1.201 175.178 176.300 0.132 0.000 1.030 94 R CA -1.255 54.908 56.100 0.105 0.000 0.882 94 R CB 1.263 31.639 30.300 0.126 0.000 1.250 94 R HN -0.072 nan 8.270 nan 0.000 0.465 95 V N 1.728 121.726 119.914 0.141 0.000 2.427 95 V HA 0.496 4.616 4.120 0.000 0.000 0.286 95 V C -0.011 176.152 176.094 0.114 0.000 1.034 95 V CA -0.650 61.711 62.300 0.103 0.000 0.893 95 V CB 1.405 33.266 31.823 0.064 0.000 0.982 95 V HN 0.678 nan 8.190 nan 0.000 0.452 96 R N 4.454 124.975 120.500 0.035 0.000 2.445 96 R HA 0.720 5.060 4.340 0.000 0.000 0.308 96 R C -1.388 174.791 176.300 -0.202 0.000 0.961 96 R CA -0.558 55.434 56.100 -0.179 0.000 0.862 96 R CB 1.205 31.460 30.300 -0.076 0.000 1.144 96 R HN 0.696 nan 8.270 nan 0.000 0.447 97 I N 3.231 123.612 120.570 -0.316 0.000 2.433 97 I HA 0.340 4.510 4.170 0.000 0.000 0.292 97 I C -0.556 175.438 176.117 -0.205 0.000 1.001 97 I CA -0.570 60.616 61.300 -0.190 0.000 1.119 97 I CB 2.167 40.085 38.000 -0.137 0.000 1.289 97 I HN 0.586 nan 8.210 nan 0.000 0.438 98 E N 4.827 124.955 120.200 -0.120 0.000 2.293 98 E HA 0.829 5.179 4.350 0.000 0.000 0.270 98 E C -1.292 175.280 176.600 -0.047 0.000 0.879 98 E CA -1.024 55.324 56.400 -0.086 0.000 0.756 98 E CB 2.709 32.370 29.700 -0.066 0.000 1.208 98 E HN 0.634 nan 8.360 nan 0.000 0.428 99 A N 1.750 124.554 122.820 -0.026 0.000 2.455 99 A HA 0.692 5.012 4.320 0.000 0.000 0.300 99 A C -0.940 176.650 177.584 0.009 0.000 1.040 99 A CA -0.627 51.404 52.037 -0.010 0.000 0.697 99 A CB 1.988 20.982 19.000 -0.010 0.000 1.265 99 A HN 0.417 nan 8.150 nan 0.000 0.407 100 T N 1.558 116.119 114.554 0.011 0.000 2.841 100 T HA 0.593 4.943 4.350 0.000 0.000 0.285 100 T C -0.764 173.949 174.700 0.022 0.000 0.991 100 T CA -0.303 61.813 62.100 0.027 0.000 0.966 100 T CB 1.300 70.180 68.868 0.020 0.000 0.962 100 T HN 0.596 nan 8.240 nan 0.000 0.438 101 V N 4.024 123.957 119.914 0.032 0.000 2.680 101 V HA 0.628 4.748 4.120 0.000 0.000 0.309 101 V C -0.300 175.812 176.094 0.030 0.000 1.052 101 V CA -0.898 61.416 62.300 0.024 0.000 0.908 101 V CB 2.130 33.967 31.823 0.022 0.000 1.001 101 V HN 0.746 nan 8.190 nan 0.000 0.431 102 K N 1.369 121.781 120.400 0.019 0.000 2.443 102 K HA 0.865 5.185 4.320 0.000 0.000 0.251 102 K C -0.861 175.752 176.600 0.022 0.000 0.972 102 K CA -0.685 55.614 56.287 0.020 0.000 0.833 102 K CB 2.467 34.962 32.500 -0.008 0.000 1.317 102 K HN 0.747 nan 8.250 nan 0.000 0.441 103 T N 0.069 114.648 114.554 0.042 0.000 2.686 103 T HA 0.246 4.596 4.350 0.000 0.000 0.308 103 T C -2.043 172.732 174.700 0.124 0.000 1.667 103 T CA -0.797 61.338 62.100 0.059 0.000 0.987 103 T CB 1.348 70.244 68.868 0.046 0.000 1.652 103 T HN 0.511 nan 8.240 nan 0.000 0.496 104 K N 1.460 121.943 120.400 0.139 0.000 2.521 104 K HA 0.768 5.088 4.320 0.000 0.000 0.248 104 K C -0.947 175.705 176.600 0.086 0.000 0.978 104 K CA -0.429 55.979 56.287 0.201 0.000 0.947 104 K CB 0.690 33.356 32.500 0.277 0.000 1.165 104 K HN 0.800 nan 8.250 nan 0.000 0.445 105 A N 3.176 126.024 122.820 0.047 0.000 2.515 105 A HA 0.336 4.656 4.320 0.000 0.000 0.299 105 A C -0.589 176.975 177.584 -0.033 0.000 1.179 105 A CA -0.647 51.390 52.037 0.000 0.000 0.656 105 A CB 0.878 19.875 19.000 -0.005 0.000 1.306 105 A HN 0.631 nan 8.150 nan 0.000 0.459 106 E N 0.066 120.226 120.200 -0.067 0.000 2.478 106 E HA 0.172 4.522 4.350 0.000 0.000 0.194 106 E C 0.284 176.808 176.600 -0.128 0.000 1.045 106 E CA 1.133 57.477 56.400 -0.093 0.000 0.868 106 E CB 0.322 29.959 29.700 -0.104 0.000 0.885 106 E HN 0.720 nan 8.360 nan 0.000 0.505 107 T N -2.727 111.743 114.554 -0.139 0.000 2.903 107 T HA 0.653 5.003 4.350 0.000 0.000 0.299 107 T C 0.539 175.197 174.700 -0.070 0.000 1.093 107 T CA -0.749 61.264 62.100 -0.145 0.000 1.002 107 T CB 1.714 70.410 68.868 -0.287 0.000 1.127 107 T HN 0.014 nan 8.240 nan 0.000 0.488 108 G N -0.140 108.630 108.800 -0.049 0.000 2.716 108 G HA2 0.436 4.396 3.960 0.000 0.000 0.251 108 G HA3 0.436 4.396 3.960 0.000 0.000 0.251 108 G C 0.665 175.561 174.900 -0.008 0.000 1.224 108 G CA -0.185 44.901 45.100 -0.023 0.000 0.891 108 G HN 1.616 nan 8.290 nan 0.000 0.561 109 V N -2.169 117.747 119.914 0.003 0.000 3.006 109 V HA 0.307 4.427 4.120 0.000 0.000 0.357 109 V C 1.145 177.244 176.094 0.008 0.000 1.377 109 V CA -0.051 62.256 62.300 0.012 0.000 1.198 109 V CB -0.021 31.816 31.823 0.023 0.000 1.216 109 V HN 0.578 nan 8.190 nan 0.000 0.520 110 E N 0.674 120.868 120.200 -0.010 0.000 2.118 110 E HA -0.128 4.222 4.350 0.000 0.000 0.195 110 E C 1.980 178.572 176.600 -0.013 0.000 0.992 110 E CA 1.746 58.134 56.400 -0.020 0.000 0.804 110 E CB -0.286 29.374 29.700 -0.067 0.000 0.741 110 E HN 0.425 nan 8.360 nan 0.000 0.458 111 M N 0.387 119.981 119.600 -0.010 0.000 2.159 111 M HA -0.115 4.365 4.480 0.000 0.000 0.263 111 M C 1.827 178.129 176.300 0.002 0.000 1.063 111 M CA 1.435 56.732 55.300 -0.005 0.000 1.110 111 M CB -0.733 31.868 32.600 0.001 0.000 1.374 111 M HN 0.012 nan 8.290 nan 0.000 0.411 112 E N 0.532 120.736 120.200 0.008 0.000 2.077 112 E HA -0.056 4.294 4.350 0.000 0.000 0.193 112 E C 2.146 178.752 176.600 0.009 0.000 0.989 112 E CA 1.630 58.036 56.400 0.010 0.000 0.800 112 E CB -0.388 29.321 29.700 0.015 0.000 0.746 112 E HN 0.497 nan 8.360 nan 0.000 0.452 113 A N 0.529 123.356 122.820 0.013 0.000 1.873 113 A HA -0.168 4.152 4.320 0.000 0.000 0.215 113 A C 2.095 179.684 177.584 0.009 0.000 1.186 113 A CA 1.428 53.474 52.037 0.016 0.000 0.616 113 A CB -0.349 18.670 19.000 0.031 0.000 0.823 113 A HN 0.124 nan 8.150 nan 0.000 0.442 114 M N -0.299 119.304 119.600 0.006 0.000 2.117 114 M HA -0.112 4.368 4.480 0.000 0.000 0.262 114 M C 2.210 178.509 176.300 -0.001 0.000 1.065 114 M CA 2.073 57.375 55.300 0.002 0.000 1.114 114 M CB -1.891 30.708 32.600 -0.003 0.000 1.361 114 M HN 0.445 nan 8.290 nan 0.000 0.408 115 T N 1.122 115.675 114.554 -0.001 0.000 2.746 115 T HA -0.042 4.308 4.350 0.000 0.000 0.267 115 T C 1.924 176.622 174.700 -0.002 0.000 1.039 115 T CA 1.529 63.628 62.100 -0.002 0.000 1.142 115 T CB -0.327 68.540 68.868 -0.001 0.000 0.866 115 T HN 0.481 nan 8.240 nan 0.000 0.444 116 A N 0.668 123.487 122.820 -0.002 0.000 1.908 116 A HA -0.147 4.173 4.320 0.000 0.000 0.218 116 A C 2.701 180.279 177.584 -0.010 0.000 1.181 116 A CA 1.625 53.659 52.037 -0.004 0.000 0.627 116 A CB -1.329 17.670 19.000 -0.003 0.000 0.818 116 A HN 0.632 nan 8.150 nan 0.000 0.445 117 C N -1.186 118.105 119.300 -0.015 0.000 2.446 117 C HA 0.114 4.574 4.460 0.000 0.000 0.277 117 C C 3.330 178.307 174.990 -0.020 0.000 1.275 117 C CA 0.659 59.660 59.018 -0.029 0.000 1.727 117 C CB -1.321 26.394 27.740 -0.041 0.000 2.010 117 C HN 0.706 nan 8.230 nan 0.000 0.486 118 A N 0.272 123.086 122.820 -0.010 0.000 1.902 118 A HA -0.097 4.223 4.320 0.000 0.000 0.217 118 A C 2.248 179.832 177.584 -0.001 0.000 1.181 118 A CA 2.114 54.148 52.037 -0.005 0.000 0.623 118 A CB -0.672 18.325 19.000 -0.005 0.000 0.818 118 A HN 0.375 nan 8.150 nan 0.000 0.443 119 V N -0.314 119.600 119.914 0.000 0.000 2.548 119 V HA -0.151 3.969 4.120 0.000 0.000 0.249 119 V C 2.976 179.078 176.094 0.013 0.000 1.055 119 V CA 1.593 63.898 62.300 0.007 0.000 1.065 119 V CB -1.042 30.785 31.823 0.006 0.000 0.681 119 V HN 0.602 nan 8.190 nan 0.000 0.462 120 A N 0.221 123.044 122.820 0.005 0.000 1.902 120 A HA -0.084 4.236 4.320 0.000 0.000 0.217 120 A C 2.428 180.023 177.584 0.018 0.000 1.181 120 A CA 1.946 53.987 52.037 0.006 0.000 0.623 120 A CB -0.678 18.316 19.000 -0.010 0.000 0.818 120 A HN 0.539 nan 8.150 nan 0.000 0.443 121 A N -0.225 122.604 122.820 0.015 0.000 1.902 121 A HA -0.026 4.294 4.320 0.000 0.000 0.217 121 A C 2.144 179.772 177.584 0.073 0.000 1.181 121 A CA 1.460 53.519 52.037 0.036 0.000 0.623 121 A CB -0.608 18.406 19.000 0.024 0.000 0.818 121 A HN 0.464 nan 8.150 nan 0.000 0.443 122 L N -0.702 120.554 121.223 0.054 0.000 2.131 122 L HA -0.153 4.187 4.340 0.000 0.000 0.210 122 L C 2.696 179.644 176.870 0.130 0.000 1.092 122 L CA 1.676 56.564 54.840 0.081 0.000 0.759 122 L CB -0.696 41.385 42.059 0.036 0.000 0.903 122 L HN 0.340 nan 8.230 nan 0.000 0.435 123 T N -0.930 113.672 114.554 0.081 0.000 2.857 123 T HA -0.108 4.242 4.350 0.000 0.000 0.266 123 T C 2.013 176.754 174.700 0.068 0.000 1.048 123 T CA 0.996 63.136 62.100 0.067 0.000 1.139 123 T CB -0.065 68.826 68.868 0.037 0.000 0.874 123 T HN 0.047 nan 8.240 nan 0.000 0.455 124 V N 0.692 120.650 119.914 0.073 0.000 2.343 124 V HA -0.186 3.934 4.120 0.000 0.000 0.247 124 V C 2.007 178.146 176.094 0.075 0.000 1.051 124 V CA 1.611 63.948 62.300 0.061 0.000 1.036 124 V CB -0.714 31.148 31.823 0.065 0.000 0.654 124 V HN 0.509 nan 8.190 nan 0.000 0.451 125 Y N 1.544 121.850 120.300 0.011 0.000 2.128 125 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 125 Y C 2.372 178.277 175.900 0.009 0.000 1.154 125 Y CA 2.264 60.371 58.100 0.012 0.000 1.149 125 Y CB -0.455 38.013 38.460 0.013 0.000 0.976 125 Y HN 0.428 nan 8.280 nan 0.000 0.505 126 D N -0.647 119.795 120.400 0.071 0.000 2.149 126 D HA -0.194 4.446 4.640 0.000 0.000 0.198 126 D C 1.807 178.060 176.300 -0.077 0.000 0.990 126 D CA 1.620 55.614 54.000 -0.010 0.000 0.839 126 D CB -0.089 40.748 40.800 0.062 0.000 0.948 126 D HN 0.268 nan 8.370 nan 0.000 0.460 127 M N -0.449 119.121 119.600 -0.049 0.000 2.562 127 M HA 0.093 4.573 4.480 0.000 0.000 0.257 127 M C 1.206 177.461 176.300 -0.075 0.000 1.099 127 M CA 0.717 55.989 55.300 -0.047 0.000 1.099 127 M CB -0.034 32.555 32.600 -0.018 0.000 1.427 127 M HN 0.208 nan 8.290 nan 0.000 0.489 128 L N -0.743 120.401 121.223 -0.131 0.000 3.174 128 L HA 0.070 4.410 4.340 0.000 0.000 0.283 128 L C 1.953 178.693 176.870 -0.216 0.000 1.187 128 L CA -0.057 54.701 54.840 -0.135 0.000 1.018 128 L CB 0.036 42.041 42.059 -0.090 0.000 1.433 128 L HN 0.229 nan 8.230 nan 0.000 0.593 129 K N 1.278 121.449 120.400 -0.382 0.000 2.281 129 K HA -0.089 4.231 4.320 0.000 0.000 0.203 129 K C 1.750 178.220 176.600 -0.216 0.000 1.046 129 K CA 1.385 57.394 56.287 -0.464 0.000 0.938 129 K CB -0.203 31.844 32.500 -0.755 0.000 0.737 129 K HN 0.192 nan 8.250 nan 0.000 0.458 130 A N 1.302 124.033 122.820 -0.148 0.000 2.015 130 A HA 0.062 4.382 4.320 0.000 0.000 0.219 130 A C 2.333 179.877 177.584 -0.066 0.000 1.163 130 A CA 1.408 53.395 52.037 -0.085 0.000 0.646 130 A CB -0.457 18.505 19.000 -0.063 0.000 0.806 130 A HN 0.522 nan 8.150 nan 0.000 0.448 131 A N -1.577 121.199 122.820 -0.074 0.000 1.943 131 A HA 0.418 4.738 4.320 0.000 0.000 0.213 131 A C 0.909 178.467 177.584 -0.043 0.000 1.181 131 A CA 1.070 53.078 52.037 -0.049 0.000 0.653 131 A CB 0.118 19.093 19.000 -0.043 0.000 0.833 131 A HN 0.385 nan 8.150 nan 0.000 0.451 132 S N -0.480 115.182 115.700 -0.063 0.000 2.689 132 S HA 0.285 4.755 4.470 0.000 0.000 0.274 132 S C -0.059 174.510 174.600 -0.051 0.000 1.176 132 S CA -0.735 57.443 58.200 -0.036 0.000 1.014 132 S CB 1.632 64.825 63.200 -0.012 0.000 1.071 132 S HN 0.268 nan 8.310 nan 0.000 0.478 133 K N 1.636 122.033 120.400 -0.006 0.000 2.366 133 K HA 0.042 4.362 4.320 0.000 0.000 0.198 133 K C 1.777 178.483 176.600 0.178 0.000 1.044 133 K CA 0.686 57.007 56.287 0.057 0.000 0.973 133 K CB -0.235 32.306 32.500 0.070 0.000 0.767 133 K HN 0.746 nan 8.250 nan 0.000 0.475 134 G N 1.245 110.114 108.800 0.115 0.000 2.848 134 G HA2 -0.002 3.958 3.960 0.000 0.000 0.208 134 G HA3 -0.002 3.958 3.960 0.000 0.000 0.208 134 G C 0.647 175.638 174.900 0.151 0.000 1.152 134 G CA -0.260 44.912 45.100 0.120 0.000 0.789 134 G HN 0.105 nan 8.290 nan 0.000 0.531 135 L N 1.114 122.460 121.223 0.206 0.000 2.559 135 L HA 0.092 4.432 4.340 0.000 0.000 0.282 135 L C -0.050 176.949 176.870 0.215 0.000 1.232 135 L CA -0.058 54.910 54.840 0.213 0.000 0.885 135 L CB 0.759 42.962 42.059 0.240 0.000 1.131 135 L HN -0.169 nan 8.230 nan 0.000 0.498 136 V N 5.057 125.048 119.914 0.127 0.000 2.459 136 V HA 0.388 4.508 4.120 0.000 0.000 0.295 136 V C 0.234 176.373 176.094 0.075 0.000 1.029 136 V CA -0.492 61.850 62.300 0.070 0.000 0.874 136 V CB 1.952 33.803 31.823 0.047 0.000 0.985 136 V HN 0.468 nan 8.190 nan 0.000 0.438 137 I N 4.696 125.287 120.570 0.035 0.000 2.342 137 I HA 0.457 4.627 4.170 0.000 0.000 0.291 137 I C 0.395 176.552 176.117 0.066 0.000 1.010 137 I CA 0.384 61.717 61.300 0.055 0.000 1.308 137 I CB 1.430 39.435 38.000 0.008 0.000 1.400 137 I HN 0.805 nan 8.210 nan 0.000 0.488 138 S N 5.176 120.949 115.700 0.123 0.000 2.599 138 S HA 0.417 4.887 4.470 0.000 0.000 0.287 138 S C -0.523 174.205 174.600 0.212 0.000 1.105 138 S CA -0.700 57.574 58.200 0.124 0.000 0.899 138 S CB 2.096 65.346 63.200 0.084 0.000 1.100 138 S HN 0.574 nan 8.310 nan 0.000 0.482 139 Q N -0.109 119.788 119.800 0.161 0.000 2.452 139 Q HA -0.109 4.231 4.340 0.000 0.000 0.318 139 Q C -0.653 175.473 176.000 0.210 0.000 1.386 139 Q CA 0.475 56.401 55.803 0.205 0.000 0.872 139 Q CB -2.271 26.629 28.738 0.269 0.000 1.151 139 Q HN 0.730 nan 8.270 nan 0.000 0.417 140 V N 2.011 121.996 119.914 0.118 0.000 2.439 140 V HA 0.360 4.480 4.120 0.000 0.000 0.271 140 V C 0.983 177.123 176.094 0.078 0.000 1.040 140 V CA 0.452 62.795 62.300 0.072 0.000 1.002 140 V CB 0.650 32.495 31.823 0.037 0.000 1.000 140 V HN 0.450 nan 8.190 nan 0.000 0.477 141 R N 3.967 124.519 120.500 0.087 0.000 2.710 141 R HA 0.676 5.016 4.340 0.000 0.000 0.270 141 R C -1.712 174.660 176.300 0.120 0.000 1.021 141 R CA -1.127 55.037 56.100 0.107 0.000 0.889 141 R CB 1.599 31.987 30.300 0.147 0.000 1.243 141 R HN 0.427 nan 8.270 nan 0.000 0.464 142 L N 1.946 123.256 121.223 0.144 0.000 2.371 142 L HA 0.281 4.621 4.340 0.000 0.000 0.272 142 L C 0.200 177.299 176.870 0.382 0.000 1.124 142 L CA -0.084 54.875 54.840 0.198 0.000 0.816 142 L CB 1.001 43.103 42.059 0.073 0.000 1.129 142 L HN 0.816 nan 8.230 nan 0.000 0.448 143 L N 3.631 125.057 121.223 0.338 0.000 2.500 143 L HA 0.284 4.624 4.340 0.000 0.000 0.219 143 L C 0.064 177.143 176.870 0.347 0.000 1.057 143 L CA -0.136 54.874 54.840 0.283 0.000 0.854 143 L CB 0.082 42.239 42.059 0.163 0.000 1.078 143 L HN 0.629 nan 8.230 nan 0.000 0.480 144 H N 0.814 120.065 119.070 0.302 0.000 3.068 144 H HA 0.406 4.962 4.556 0.000 0.000 0.342 144 H C -1.829 173.669 175.328 0.283 0.000 1.284 144 H CA -0.689 55.529 56.048 0.283 0.000 1.181 144 H CB 2.400 32.230 29.762 0.113 0.000 1.898 144 H HN 0.005 nan 8.280 nan 0.000 0.540 145 K N 2.507 122.667 120.400 -0.401 0.000 2.562 145 K HA 0.796 5.116 4.320 0.000 0.000 0.267 145 K C -2.221 174.154 176.600 -0.375 0.000 0.938 145 K CA -0.371 55.776 56.287 -0.234 0.000 0.840 145 K CB 1.829 34.302 32.500 -0.045 0.000 1.390 145 K HN 0.673 nan 8.250 nan 0.000 0.428 146 A N 1.075 123.812 122.820 -0.139 0.000 2.587 146 A HA 0.962 5.282 4.320 0.000 0.000 0.293 146 A C -0.088 177.516 177.584 0.033 0.000 1.087 146 A CA -0.442 51.576 52.037 -0.031 0.000 0.692 146 A CB 1.092 20.140 19.000 0.080 0.000 1.291 146 A HN 2.016 nan 8.150 nan 0.000 0.407 147 G N -0.766 108.058 108.800 0.041 0.000 2.675 147 G HA2 0.626 4.586 3.960 0.000 0.000 0.686 147 G HA3 0.626 4.586 3.960 0.000 0.000 0.686 147 G C 0.958 175.864 174.900 0.010 0.000 1.215 147 G CA 0.558 45.683 45.100 0.040 0.000 0.777 147 G HN 3.145 nan 8.290 nan 0.000 0.638 148 G N 0.387 109.185 108.800 -0.002 0.000 2.707 148 G HA2 0.254 4.214 3.960 0.000 0.000 0.686 148 G HA3 0.254 4.214 3.960 0.000 0.000 0.686 148 G C 0.959 175.851 174.900 -0.012 0.000 1.315 148 G CA 0.688 45.778 45.100 -0.016 0.000 0.832 148 G HN 1.852 nan 8.290 nan 0.000 0.573 149 K N 0.136 120.525 120.400 -0.018 0.000 2.015 149 K HA -0.238 4.082 4.320 0.000 0.000 0.220 149 K C 2.898 179.496 176.600 -0.003 0.000 1.055 149 K CA 3.253 59.532 56.287 -0.012 0.000 0.951 149 K CB -0.647 31.844 32.500 -0.016 0.000 0.725 149 K HN 1.279 nan 8.250 nan 0.000 0.449 150 S N -0.223 115.474 115.700 -0.004 0.000 2.440 150 S HA -0.016 4.455 4.470 0.000 0.000 0.240 150 S C 1.251 175.869 174.600 0.030 0.000 1.014 150 S CA 1.100 59.306 58.200 0.010 0.000 0.980 150 S CB -0.861 62.339 63.200 -0.001 0.000 0.775 150 S HN 0.867 nan 8.310 nan 0.000 0.499 151 G N 0.941 109.755 108.800 0.023 0.000 2.499 151 G HA2 -0.241 3.719 3.960 0.000 0.000 0.232 151 G HA3 -0.241 3.719 3.960 0.000 0.000 0.232 151 G C -0.599 174.329 174.900 0.046 0.000 1.251 151 G CA -0.056 45.064 45.100 0.035 0.000 0.917 151 G HN 0.680 nan 8.290 nan 0.000 0.580 152 E N -0.623 119.610 120.200 0.056 0.000 2.283 152 E HA 0.531 4.881 4.350 0.000 0.000 0.278 152 E C -0.880 175.786 176.600 0.110 0.000 1.027 152 E CA -0.675 55.753 56.400 0.048 0.000 0.843 152 E CB 0.770 30.510 29.700 0.066 0.000 1.062 152 E HN 0.666 nan 8.360 nan 0.000 0.401 153 W N 4.363 125.568 121.300 -0.159 0.000 3.022 153 W HA 0.490 5.150 4.660 -0.000 0.000 0.335 153 W C -1.419 175.049 176.519 -0.086 0.000 1.133 153 W CA -0.816 56.469 57.345 -0.099 0.000 1.219 153 W CB 1.316 30.720 29.460 -0.093 0.000 1.409 153 W HN 0.458 nan 8.180 nan 0.000 0.507 154 R N 4.274 124.289 120.500 -0.809 0.000 2.584 154 R HA 0.398 4.738 4.340 0.000 0.000 0.276 154 R C -1.047 174.584 176.300 -1.116 0.000 1.046 154 R CA -1.012 54.692 56.100 -0.660 0.000 0.906 154 R CB 1.780 31.981 30.300 -0.165 0.000 1.215 154 R HN 0.688 nan 8.270 nan 0.000 0.449 155 R N 2.927 122.927 120.500 -0.833 0.000 2.351 155 R HA 0.073 4.413 4.340 0.000 0.000 0.318 155 R C -0.506 175.629 176.300 -0.275 0.000 1.055 155 R CA 0.077 55.859 56.100 -0.529 0.000 0.968 155 R CB 0.592 30.811 30.300 -0.135 0.000 0.974 155 R HN 0.513 nan 8.270 nan 0.000 0.439 156 E N 0.000 120.057 120.200 -0.238 0.000 2.725 156 E HA 0.000 4.350 4.350 0.000 0.000 0.291 156 E CA 0.000 56.317 56.400 -0.138 0.000 0.976 156 E CB 0.000 29.619 29.700 -0.136 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440