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 1z8u_1_B DATA FIRST_RESID 2 DATA SEQUENCE LSPADKTNVK AAWGKVGAHA GEYGAEALER MFLSFPTTKT YFPHFDLSHG DATA SEQUENCE SAQVKGHGKK VADALTNAVA HVDDMPNALS ALSDLHAHKL RVDPVNFKLL DATA SEQUENCE SHCLLVTLAA HLPAEFTPAV HASLDKFLAS VSTVL 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.891 176.870 0.035 0.000 1.165 2 L CA 0.000 54.866 54.840 0.044 0.000 0.813 2 L CB 0.000 42.103 42.059 0.073 0.000 0.961 3 S N 2.413 118.130 115.700 0.029 0.000 2.614 3 S HA 0.568 5.034 4.470 -0.007 0.000 0.265 3 S C -1.881 172.732 174.600 0.021 0.000 1.303 3 S CA -0.920 57.292 58.200 0.021 0.000 1.000 3 S CB 0.809 64.019 63.200 0.017 0.000 0.935 3 S HN 0.486 nan 8.310 nan 0.000 0.551 4 P HA -0.076 nan 4.420 nan 0.000 0.217 4 P C 1.294 178.599 177.300 0.008 0.000 1.148 4 P CA 1.837 64.944 63.100 0.011 0.000 0.828 4 P CB -0.158 31.547 31.700 0.008 0.000 0.783 5 A N -0.857 121.968 122.820 0.008 0.000 1.975 5 A HA -0.115 4.201 4.320 -0.007 0.000 0.215 5 A C 1.996 179.584 177.584 0.007 0.000 1.170 5 A CA 1.294 53.334 52.037 0.005 0.000 0.656 5 A CB -0.972 18.032 19.000 0.006 0.000 0.821 5 A HN 0.046 nan 8.150 nan 0.000 0.449 6 D N 0.283 120.692 120.400 0.015 0.000 2.144 6 D HA -0.109 4.527 4.640 -0.007 0.000 0.200 6 D C 1.791 178.103 176.300 0.020 0.000 0.978 6 D CA 1.190 55.203 54.000 0.023 0.000 0.833 6 D CB -0.147 40.676 40.800 0.038 0.000 0.961 6 D HN 0.479 nan 8.370 nan 0.000 0.470 7 K N 0.022 120.433 120.400 0.018 0.000 2.148 7 K HA -0.036 4.279 4.320 -0.007 0.000 0.204 7 K C 2.078 178.660 176.600 -0.030 0.000 1.050 7 K CA 0.937 57.224 56.287 0.000 0.000 0.942 7 K CB -0.061 32.446 32.500 0.011 0.000 0.724 7 K HN 0.011 nan 8.250 nan 0.000 0.446 8 T N 1.240 115.783 114.554 -0.018 0.000 2.867 8 T HA -0.059 4.287 4.350 -0.007 0.000 0.268 8 T C 1.416 176.101 174.700 -0.026 0.000 1.057 8 T CA 1.223 63.308 62.100 -0.024 0.000 1.136 8 T CB -0.171 68.688 68.868 -0.015 0.000 0.874 8 T HN 0.192 nan 8.240 nan 0.000 0.466 9 N N 0.744 119.432 118.700 -0.020 0.000 2.270 9 N HA -0.030 4.706 4.740 -0.007 0.000 0.181 9 N C 1.859 177.352 175.510 -0.028 0.000 1.016 9 N CA 0.578 53.617 53.050 -0.019 0.000 0.870 9 N CB -0.415 38.066 38.487 -0.010 0.000 0.979 9 N HN 0.245 nan 8.380 nan 0.000 0.431 10 V N 0.888 120.770 119.914 -0.052 0.000 2.307 10 V HA -0.202 3.914 4.120 -0.007 0.000 0.245 10 V C 1.923 177.967 176.094 -0.083 0.000 1.045 10 V CA 1.476 63.712 62.300 -0.106 0.000 1.024 10 V CB -0.604 31.055 31.823 -0.273 0.000 0.651 10 V HN 0.244 nan 8.190 nan 0.000 0.449 11 K N 1.029 121.375 120.400 -0.090 0.000 2.063 11 K HA -0.144 4.172 4.320 -0.007 0.000 0.208 11 K C 2.380 178.983 176.600 0.005 0.000 1.048 11 K CA 1.639 57.900 56.287 -0.044 0.000 0.928 11 K CB -0.548 31.916 32.500 -0.059 0.000 0.713 11 K HN 0.491 nan 8.250 nan 0.000 0.442 12 A N 1.771 124.585 122.820 -0.011 0.000 1.845 12 A HA -0.121 4.195 4.320 -0.007 0.000 0.215 12 A C 2.462 180.048 177.584 0.004 0.000 1.195 12 A CA 1.879 53.910 52.037 -0.009 0.000 0.616 12 A CB -0.945 18.044 19.000 -0.017 0.000 0.832 12 A HN 0.324 nan 8.150 nan 0.000 0.443 13 A N -1.420 121.409 122.820 0.015 0.000 1.859 13 A HA -0.257 4.059 4.320 -0.007 0.000 0.217 13 A C 2.216 179.864 177.584 0.107 0.000 1.198 13 A CA 1.605 53.661 52.037 0.032 0.000 0.629 13 A CB -1.151 17.863 19.000 0.025 0.000 0.830 13 A HN 0.850 nan 8.150 nan 0.000 0.446 14 W N 0.552 121.804 121.300 -0.079 0.000 2.402 14 W HA -0.113 4.540 4.660 -0.012 0.000 0.286 14 W C 2.134 178.621 176.519 -0.053 0.000 1.221 14 W CA 1.167 58.476 57.345 -0.060 0.000 1.257 14 W CB -0.280 29.113 29.460 -0.113 0.000 1.120 14 W HN 0.419 nan 8.180 nan 0.000 0.551 15 G N 1.478 110.282 108.800 0.007 0.000 2.459 15 G HA2 -0.361 3.595 3.960 -0.007 0.000 0.217 15 G HA3 -0.361 3.595 3.960 -0.007 0.000 0.217 15 G C 1.385 176.190 174.900 -0.159 0.000 1.183 15 G CA 1.460 46.505 45.100 -0.091 0.000 0.776 15 G HN 0.432 nan 8.290 nan 0.000 0.552 16 K N -0.384 119.952 120.400 -0.106 0.000 2.458 16 K HA 0.441 4.757 4.320 -0.007 0.000 0.194 16 K C 1.016 177.554 176.600 -0.103 0.000 1.024 16 K CA 0.332 56.562 56.287 -0.096 0.000 1.108 16 K CB 0.702 33.173 32.500 -0.048 0.000 0.846 16 K HN 0.210 nan 8.250 nan 0.000 0.518 17 V N -0.416 119.389 119.914 -0.181 0.000 3.309 17 V HA 0.197 4.312 4.120 -0.007 0.000 0.268 17 V C 1.305 177.167 176.094 -0.387 0.000 1.631 17 V CA 0.474 62.696 62.300 -0.130 0.000 1.018 17 V CB 1.224 33.109 31.823 0.103 0.000 0.841 17 V HN 0.431 nan 8.190 nan 0.000 0.418 18 G N -0.419 107.809 108.800 -0.952 0.000 3.042 18 G HA2 0.197 4.153 3.960 -0.007 0.000 0.212 18 G HA3 0.197 4.153 3.960 -0.007 0.000 0.212 18 G C 1.458 175.801 174.900 -0.930 0.000 1.166 18 G CA 0.827 44.933 45.100 -1.657 0.000 0.767 18 G HN 0.589 nan 8.290 nan 0.000 0.546 19 A N 0.563 122.990 122.820 -0.654 0.000 1.986 19 A HA -0.152 4.164 4.320 -0.007 0.000 0.220 19 A C 1.847 179.064 177.584 -0.612 0.000 1.171 19 A CA 1.410 53.099 52.037 -0.580 0.000 0.640 19 A CB -0.401 18.233 19.000 -0.610 0.000 0.811 19 A HN 0.424 nan 8.150 nan 0.000 0.451 20 H N -2.030 116.878 119.070 -0.269 0.000 2.674 20 H HA 0.455 4.996 4.556 -0.026 0.000 0.274 20 H C 2.000 176.994 175.328 -0.556 0.000 1.121 20 H CA 0.336 56.181 56.048 -0.339 0.000 1.132 20 H CB -0.204 29.389 29.762 -0.282 0.000 1.606 20 H HN 0.508 nan 8.280 nan 0.000 0.558 21 A N 0.869 123.519 122.820 -0.283 0.000 1.958 21 A HA -0.163 4.153 4.320 -0.007 0.000 0.221 21 A C 2.659 180.118 177.584 -0.209 0.000 1.178 21 A CA 1.754 53.702 52.037 -0.149 0.000 0.642 21 A CB -1.049 18.018 19.000 0.112 0.000 0.816 21 A HN 0.446 nan 8.150 nan 0.000 0.453 22 G N -0.824 107.874 108.800 -0.170 0.000 2.501 22 G HA2 -0.149 3.807 3.960 -0.007 0.000 0.220 22 G HA3 -0.149 3.807 3.960 -0.007 0.000 0.220 22 G C 1.216 175.991 174.900 -0.208 0.000 1.114 22 G CA 0.933 45.955 45.100 -0.129 0.000 0.757 22 G HN 0.714 nan 8.290 nan 0.000 0.559 23 E N -0.797 119.144 120.200 -0.432 0.000 2.478 23 E HA 0.071 4.417 4.350 -0.007 0.000 0.194 23 E C 0.083 176.486 176.600 -0.328 0.000 1.045 23 E CA -0.040 56.106 56.400 -0.423 0.000 0.868 23 E CB 0.171 29.559 29.700 -0.520 0.000 0.885 23 E HN 0.567 nan 8.360 nan 0.000 0.505 24 Y N -0.333 119.911 120.300 -0.094 0.000 2.801 24 Y HA 0.356 4.915 4.550 0.015 0.000 0.318 24 Y C 1.495 177.355 175.900 -0.066 0.000 1.073 24 Y CA -0.785 57.245 58.100 -0.118 0.000 1.360 24 Y CB -0.078 38.270 38.460 -0.188 0.000 1.220 24 Y HN -0.034 nan 8.280 nan 0.000 0.536 25 G N 0.619 109.454 108.800 0.057 0.000 2.454 25 G HA2 -0.161 3.794 3.960 -0.007 0.000 0.214 25 G HA3 -0.161 3.794 3.960 -0.007 0.000 0.214 25 G C 1.855 176.758 174.900 0.005 0.000 1.217 25 G CA 0.858 45.976 45.100 0.030 0.000 0.799 25 G HN 0.452 nan 8.290 nan 0.000 0.538 26 A N 0.317 123.135 122.820 -0.003 0.000 2.024 26 A HA -0.063 4.253 4.320 -0.007 0.000 0.220 26 A C 2.138 179.720 177.584 -0.003 0.000 1.164 26 A CA 2.139 54.171 52.037 -0.008 0.000 0.643 26 A CB -0.375 18.632 19.000 0.012 0.000 0.806 26 A HN 0.516 nan 8.150 nan 0.000 0.451 27 E N -0.513 119.700 120.200 0.022 0.000 2.076 27 E HA 0.003 4.348 4.350 -0.007 0.000 0.190 27 E C 2.211 178.798 176.600 -0.022 0.000 0.979 27 E CA 0.702 57.109 56.400 0.011 0.000 0.807 27 E CB -0.174 29.544 29.700 0.030 0.000 0.761 27 E HN 0.540 nan 8.360 nan 0.000 0.454 28 A N 1.488 124.301 122.820 -0.013 0.000 1.933 28 A HA -0.140 4.176 4.320 -0.007 0.000 0.218 28 A C 2.183 179.719 177.584 -0.080 0.000 1.175 28 A CA 0.774 52.795 52.037 -0.025 0.000 0.628 28 A CB -0.628 18.379 19.000 0.011 0.000 0.814 28 A HN 0.359 nan 8.150 nan 0.000 0.444 29 L N -0.778 120.365 121.223 -0.133 0.000 2.017 29 L HA -0.174 4.162 4.340 -0.007 0.000 0.208 29 L C 2.678 179.223 176.870 -0.541 0.000 1.073 29 L CA 1.688 56.320 54.840 -0.348 0.000 0.745 29 L CB -0.355 41.527 42.059 -0.295 0.000 0.894 29 L HN 0.373 nan 8.230 nan 0.000 0.432 30 E N 0.120 120.170 120.200 -0.250 0.000 2.077 30 E HA -0.220 4.126 4.350 -0.007 0.000 0.193 30 E C 2.216 178.797 176.600 -0.032 0.000 0.989 30 E CA 1.087 57.437 56.400 -0.083 0.000 0.800 30 E CB -0.128 29.584 29.700 0.018 0.000 0.746 30 E HN 0.467 nan 8.360 nan 0.000 0.452 31 R N -0.023 120.454 120.500 -0.038 0.000 2.105 31 R HA -0.096 4.240 4.340 -0.007 0.000 0.239 31 R C 2.462 178.794 176.300 0.055 0.000 1.135 31 R CA 1.498 57.599 56.100 0.003 0.000 0.967 31 R CB -0.335 29.967 30.300 0.003 0.000 0.861 31 R HN 0.214 nan 8.270 nan 0.000 0.442 32 M N -0.047 119.584 119.600 0.051 0.000 2.099 32 M HA -0.148 4.328 4.480 -0.007 0.000 0.262 32 M C 1.385 177.843 176.300 0.263 0.000 1.067 32 M CA 1.690 57.122 55.300 0.221 0.000 1.124 32 M CB -0.006 32.628 32.600 0.057 0.000 1.353 32 M HN 0.003 nan 8.290 nan 0.000 0.410 33 F N 0.763 120.756 119.950 0.072 0.000 2.202 33 F HA -0.174 4.350 4.527 -0.005 0.000 0.301 33 F C 2.003 177.811 175.800 0.012 0.000 1.082 33 F CA 1.182 59.189 58.000 0.012 0.000 1.313 33 F CB -1.111 37.848 39.000 -0.069 0.000 1.024 33 F HN 0.185 nan 8.300 nan 0.000 0.495 34 L N -1.634 119.698 121.223 0.181 0.000 2.071 34 L HA -0.096 4.240 4.340 -0.007 0.000 0.201 34 L C 2.439 179.283 176.870 -0.043 0.000 1.076 34 L CA 1.059 55.934 54.840 0.058 0.000 0.755 34 L CB -1.056 41.019 42.059 0.026 0.000 0.915 34 L HN -0.128 nan 8.230 nan 0.000 0.445 35 S N -0.530 115.076 115.700 -0.157 0.000 2.419 35 S HA -0.040 4.426 4.470 -0.007 0.000 0.233 35 S C 0.308 174.478 174.600 -0.715 0.000 1.016 35 S CA 1.153 59.056 58.200 -0.495 0.000 0.974 35 S CB -0.094 62.664 63.200 -0.736 0.000 0.786 35 S HN 0.191 nan 8.310 nan 0.000 0.492 36 F N 0.146 120.152 119.950 0.093 0.000 2.660 36 F HA 0.391 4.913 4.527 -0.008 0.000 0.352 36 F C -2.271 173.602 175.800 0.122 0.000 1.257 36 F CA -2.404 55.654 58.000 0.095 0.000 1.200 36 F CB 0.967 40.025 39.000 0.097 0.000 1.473 36 F HN -0.080 nan 8.300 nan 0.000 0.561 37 P HA -0.184 nan 4.420 nan 0.000 0.217 37 P C 1.622 179.012 177.300 0.149 0.000 1.148 37 P CA 1.941 65.122 63.100 0.136 0.000 0.828 37 P CB -0.006 31.738 31.700 0.073 0.000 0.783 38 T N -1.475 113.184 114.554 0.176 0.000 2.653 38 T HA -0.241 4.105 4.350 -0.007 0.000 0.268 38 T C 1.786 176.601 174.700 0.191 0.000 1.035 38 T CA 2.347 64.543 62.100 0.161 0.000 1.154 38 T CB -1.979 66.987 68.868 0.162 0.000 0.862 38 T HN 0.303 nan 8.240 nan 0.000 0.441 39 T N -0.446 114.262 114.554 0.257 0.000 3.077 39 T HA 0.046 4.392 4.350 -0.007 0.000 0.269 39 T C 1.642 176.547 174.700 0.342 0.000 1.146 39 T CA 0.897 63.193 62.100 0.327 0.000 1.091 39 T CB -0.296 68.806 68.868 0.390 0.000 0.892 39 T HN 0.407 nan 8.240 nan 0.000 0.533 40 K N 0.335 120.843 120.400 0.180 0.000 2.356 40 K HA 0.062 4.378 4.320 -0.007 0.000 0.195 40 K C 1.980 178.564 176.600 -0.026 0.000 1.037 40 K CA 0.610 56.844 56.287 -0.088 0.000 1.014 40 K CB 0.008 32.395 32.500 -0.189 0.000 0.815 40 K HN 0.348 nan 8.250 nan 0.000 0.507 41 T N -0.109 114.494 114.554 0.081 0.000 2.788 41 T HA -0.165 4.181 4.350 -0.007 0.000 0.268 41 T C 1.294 176.107 174.700 0.188 0.000 1.044 41 T CA 1.185 63.342 62.100 0.095 0.000 1.139 41 T CB -0.161 68.762 68.868 0.092 0.000 0.867 41 T HN 0.371 nan 8.240 nan 0.000 0.454 42 Y N -0.471 119.869 120.300 0.067 0.000 2.583 42 Y HA 0.293 4.840 4.550 -0.005 0.000 0.270 42 Y C 0.251 176.207 175.900 0.094 0.000 1.113 42 Y CA -1.017 57.117 58.100 0.056 0.000 1.307 42 Y CB 0.461 38.944 38.460 0.038 0.000 1.369 42 Y HN -0.014 nan 8.280 nan 0.000 0.506 43 F N 3.724 123.547 119.950 -0.212 0.000 2.262 43 F HA -0.173 4.348 4.527 -0.009 0.000 0.147 43 F C -2.245 173.210 175.800 -0.575 0.000 1.031 43 F CA -0.326 57.473 58.000 -0.334 0.000 0.771 43 F CB 0.092 39.068 39.000 -0.040 0.000 0.683 43 F HN 0.082 nan 8.300 nan 0.000 0.803 44 P HA 0.111 nan 4.420 nan 0.000 0.227 44 P C -0.641 176.172 177.300 -0.810 0.000 1.801 44 P CA 0.273 62.911 63.100 -0.770 0.000 0.971 44 P CB 0.130 31.349 31.700 -0.802 0.000 1.653 45 H N -0.334 118.401 119.070 -0.558 0.000 2.670 45 H HA 0.258 4.810 4.556 -0.006 0.000 0.361 45 H C 0.872 176.038 175.328 -0.269 0.000 1.169 45 H CA -0.657 54.940 56.048 -0.751 0.000 1.198 45 H CB 0.851 29.623 29.762 -1.650 0.000 1.700 45 H HN -0.105 nan 8.280 nan 0.000 0.542 46 F N -0.991 119.064 119.950 0.176 0.000 2.890 46 F HA -0.294 4.233 4.527 0.000 0.000 0.346 46 F C 0.987 176.888 175.800 0.168 0.000 0.660 46 F CA 1.134 59.243 58.000 0.182 0.000 1.091 46 F CB -2.293 36.859 39.000 0.253 0.000 1.535 46 F HN 0.736 nan 8.300 nan 0.000 0.314 47 D N 0.216 120.785 120.400 0.281 0.000 2.701 47 D HA -0.236 4.400 4.640 -0.007 0.000 0.235 47 D C 0.941 177.415 176.300 0.289 0.000 1.155 47 D CA 1.091 55.235 54.000 0.240 0.000 0.649 47 D CB -0.984 39.921 40.800 0.174 0.000 1.050 47 D HN 0.512 nan 8.370 nan 0.000 0.425 48 L N -0.283 121.120 121.223 0.300 0.000 2.137 48 L HA -0.250 4.086 4.340 -0.007 0.000 0.213 48 L C 2.577 179.541 176.870 0.156 0.000 1.085 48 L CA 1.632 56.620 54.840 0.247 0.000 0.760 48 L CB -0.719 41.492 42.059 0.253 0.000 0.893 48 L HN 0.313 nan 8.230 nan 0.000 0.434 49 S N -0.566 115.212 115.700 0.130 0.000 2.407 49 S HA -0.242 4.224 4.470 -0.007 0.000 0.235 49 S C 1.522 176.025 174.600 -0.162 0.000 1.036 49 S CA 1.826 60.014 58.200 -0.021 0.000 1.013 49 S CB -0.257 62.915 63.200 -0.047 0.000 0.820 49 S HN 0.628 nan 8.310 nan 0.000 0.476 50 H N -0.852 118.259 119.070 0.068 0.000 2.893 50 H HA 0.551 5.102 4.556 -0.008 0.000 0.270 50 H C 0.618 175.984 175.328 0.064 0.000 1.095 50 H CA 0.320 56.403 56.048 0.058 0.000 1.186 50 H CB 0.874 30.668 29.762 0.054 0.000 1.562 50 H HN 0.399 nan 8.280 nan 0.000 0.536 51 G N -1.057 107.856 108.800 0.189 0.000 2.600 51 G HA2 0.362 4.318 3.960 -0.007 0.000 0.293 51 G HA3 0.362 4.318 3.960 -0.007 0.000 0.293 51 G C -0.181 174.791 174.900 0.120 0.000 1.408 51 G CA -0.044 45.143 45.100 0.144 0.000 0.782 51 G HN 0.053 nan 8.290 nan 0.000 0.482 52 S N -1.980 113.771 115.700 0.085 0.000 2.684 52 S HA 0.388 4.854 4.470 -0.007 0.000 0.268 52 S C 2.076 176.693 174.600 0.028 0.000 1.075 52 S CA 1.530 59.763 58.200 0.056 0.000 1.184 52 S CB 0.193 63.420 63.200 0.046 0.000 1.129 52 S HN 1.589 nan 8.310 nan 0.000 0.630 53 A N 2.088 124.933 122.820 0.043 0.000 1.908 53 A HA -0.093 4.223 4.320 -0.007 0.000 0.218 53 A C 2.182 179.772 177.584 0.009 0.000 1.181 53 A CA 1.773 53.827 52.037 0.028 0.000 0.627 53 A CB -0.773 18.253 19.000 0.042 0.000 0.818 53 A HN 0.693 nan 8.150 nan 0.000 0.445 54 Q N -0.402 119.413 119.800 0.026 0.000 2.049 54 Q HA -0.093 4.243 4.340 -0.007 0.000 0.198 54 Q C 2.220 178.074 176.000 -0.242 0.000 0.971 54 Q CA 1.833 57.638 55.803 0.002 0.000 0.833 54 Q CB -0.527 28.310 28.738 0.165 0.000 0.896 54 Q HN 0.741 nan 8.270 nan 0.000 0.434 55 V N -0.811 118.868 119.914 -0.392 0.000 2.759 55 V HA -0.187 3.928 4.120 -0.007 0.000 0.256 55 V C 2.120 178.059 176.094 -0.258 0.000 1.080 55 V CA 1.846 63.750 62.300 -0.659 0.000 1.101 55 V CB -0.569 31.028 31.823 -0.376 0.000 0.698 55 V HN 0.207 nan 8.190 nan 0.000 0.477 56 K N 1.181 121.504 120.400 -0.128 0.000 2.031 56 K HA 0.013 4.329 4.320 -0.007 0.000 0.205 56 K C 2.227 178.796 176.600 -0.052 0.000 1.049 56 K CA 1.489 57.738 56.287 -0.062 0.000 0.939 56 K CB -0.735 31.747 32.500 -0.031 0.000 0.717 56 K HN 0.532 nan 8.250 nan 0.000 0.438 57 G N 0.743 109.516 108.800 -0.044 0.000 2.418 57 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.217 57 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.217 57 G C 1.502 176.381 174.900 -0.035 0.000 1.158 57 G CA 0.932 46.017 45.100 -0.026 0.000 0.771 57 G HN 0.433 nan 8.290 nan 0.000 0.545 58 H N 1.411 120.398 119.070 -0.137 0.000 2.319 58 H HA -0.120 4.434 4.556 -0.003 0.000 0.297 58 H C 2.779 178.062 175.328 -0.075 0.000 1.097 58 H CA 1.877 57.855 56.048 -0.116 0.000 1.285 58 H CB -0.697 28.874 29.762 -0.318 0.000 1.368 58 H HN 0.291 nan 8.280 nan 0.000 0.495 59 G N 1.078 109.873 108.800 -0.008 0.000 2.485 59 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.221 59 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.221 59 G C 1.921 176.784 174.900 -0.062 0.000 1.115 59 G CA 0.430 45.524 45.100 -0.010 0.000 0.751 59 G HN 0.285 nan 8.290 nan 0.000 0.567 60 K N 0.526 120.879 120.400 -0.077 0.000 2.062 60 K HA 0.030 4.346 4.320 -0.007 0.000 0.205 60 K C 2.548 179.107 176.600 -0.069 0.000 1.051 60 K CA 0.843 57.094 56.287 -0.061 0.000 0.941 60 K CB -0.214 32.257 32.500 -0.048 0.000 0.719 60 K HN 0.283 nan 8.250 nan 0.000 0.440 61 K N 0.462 120.783 120.400 -0.131 0.000 2.097 61 K HA -0.092 4.224 4.320 -0.007 0.000 0.206 61 K C 2.073 178.599 176.600 -0.123 0.000 1.049 61 K CA 1.143 57.349 56.287 -0.136 0.000 0.933 61 K CB -0.148 32.225 32.500 -0.212 0.000 0.717 61 K HN -0.107 nan 8.250 nan 0.000 0.442 62 V N 1.481 121.287 119.914 -0.180 0.000 2.295 62 V HA -0.289 3.827 4.120 -0.007 0.000 0.246 62 V C 2.399 178.487 176.094 -0.010 0.000 1.049 62 V CA 2.138 64.375 62.300 -0.105 0.000 1.024 62 V CB -0.820 30.956 31.823 -0.079 0.000 0.648 62 V HN 0.379 nan 8.190 nan 0.000 0.447 63 A N -0.095 122.759 122.820 0.057 0.000 1.877 63 A HA -0.250 4.066 4.320 -0.007 0.000 0.216 63 A C 2.021 179.716 177.584 0.185 0.000 1.186 63 A CA 2.051 54.212 52.037 0.207 0.000 0.620 63 A CB -0.695 18.404 19.000 0.166 0.000 0.822 63 A HN 0.531 nan 8.150 nan 0.000 0.443 64 D N 0.063 120.515 120.400 0.086 0.000 2.097 64 D HA -0.073 4.563 4.640 -0.007 0.000 0.195 64 D C 2.264 178.602 176.300 0.063 0.000 0.989 64 D CA 1.623 55.668 54.000 0.074 0.000 0.827 64 D CB -0.488 40.331 40.800 0.033 0.000 0.966 64 D HN 0.410 nan 8.370 nan 0.000 0.456 65 A N 0.614 123.452 122.820 0.030 0.000 1.902 65 A HA -0.134 4.182 4.320 -0.007 0.000 0.217 65 A C 2.421 180.008 177.584 0.005 0.000 1.181 65 A CA 1.012 53.065 52.037 0.026 0.000 0.623 65 A CB -0.791 18.224 19.000 0.026 0.000 0.818 65 A HN 0.220 nan 8.150 nan 0.000 0.443 66 L N -0.870 120.310 121.223 -0.072 0.000 2.093 66 L HA -0.144 4.192 4.340 -0.007 0.000 0.208 66 L C 2.781 179.458 176.870 -0.322 0.000 1.085 66 L CA 1.657 56.338 54.840 -0.265 0.000 0.755 66 L CB -0.952 40.714 42.059 -0.655 0.000 0.904 66 L HN 0.339 nan 8.230 nan 0.000 0.435 67 T N -0.699 113.828 114.554 -0.045 0.000 2.684 67 T HA -0.227 4.118 4.350 -0.007 0.000 0.267 67 T C 1.741 176.481 174.700 0.067 0.000 1.036 67 T CA 1.823 64.016 62.100 0.155 0.000 1.148 67 T CB -0.388 68.662 68.868 0.303 0.000 0.863 67 T HN 0.409 nan 8.240 nan 0.000 0.436 68 N N 0.814 119.565 118.700 0.085 0.000 2.106 68 N HA -0.107 4.629 4.740 -0.007 0.000 0.188 68 N C 2.185 177.805 175.510 0.183 0.000 1.029 68 N CA 1.159 54.300 53.050 0.152 0.000 0.848 68 N CB -0.168 38.393 38.487 0.122 0.000 1.007 68 N HN 0.363 nan 8.380 nan 0.000 0.423 69 A N 0.891 123.778 122.820 0.112 0.000 1.902 69 A HA -0.070 4.246 4.320 -0.007 0.000 0.217 69 A C 2.403 180.056 177.584 0.114 0.000 1.181 69 A CA 1.282 53.427 52.037 0.181 0.000 0.623 69 A CB -0.768 18.389 19.000 0.261 0.000 0.818 69 A HN 0.223 nan 8.150 nan 0.000 0.443 70 V N -0.308 119.502 119.914 -0.173 0.000 2.427 70 V HA -0.177 3.939 4.120 -0.007 0.000 0.248 70 V C 2.954 178.917 176.094 -0.217 0.000 1.051 70 V CA 1.690 63.708 62.300 -0.471 0.000 1.048 70 V CB -1.010 30.426 31.823 -0.644 0.000 0.666 70 V HN 0.602 nan 8.190 nan 0.000 0.456 71 A N -1.536 121.213 122.820 -0.118 0.000 2.067 71 A HA -0.154 4.162 4.320 -0.007 0.000 0.219 71 A C 1.612 179.005 177.584 -0.319 0.000 1.158 71 A CA 1.149 53.073 52.037 -0.187 0.000 0.661 71 A CB -0.445 18.445 19.000 -0.183 0.000 0.801 71 A HN 0.696 nan 8.150 nan 0.000 0.452 72 H N -0.392 118.671 119.070 -0.012 0.000 2.481 72 H HA 0.214 4.765 4.556 -0.010 0.000 0.273 72 H C 1.471 176.821 175.328 0.036 0.000 1.145 72 H CA 0.580 56.636 56.048 0.013 0.000 0.964 72 H CB 0.229 30.004 29.762 0.023 0.000 1.722 72 H HN 0.341 nan 8.280 nan 0.000 0.573 73 V N -1.560 118.409 119.914 0.092 0.000 2.407 73 V HA -0.195 3.921 4.120 -0.007 0.000 0.248 73 V C 1.760 177.913 176.094 0.100 0.000 1.055 73 V CA 1.548 63.926 62.300 0.130 0.000 1.049 73 V CB 0.035 31.911 31.823 0.088 0.000 0.662 73 V HN 0.261 nan 8.190 nan 0.000 0.455 74 D N 1.603 122.041 120.400 0.064 0.000 2.077 74 D HA -0.163 4.473 4.640 -0.007 0.000 0.196 74 D C 2.001 178.341 176.300 0.066 0.000 0.986 74 D CA 1.946 55.977 54.000 0.052 0.000 0.829 74 D CB -0.444 40.374 40.800 0.029 0.000 0.983 74 D HN 0.713 nan 8.370 nan 0.000 0.453 75 D N 0.279 120.735 120.400 0.093 0.000 2.194 75 D HA -0.115 4.521 4.640 -0.007 0.000 0.204 75 D C 0.964 177.311 176.300 0.077 0.000 0.964 75 D CA 0.498 54.554 54.000 0.092 0.000 0.846 75 D CB -0.107 40.770 40.800 0.129 0.000 0.962 75 D HN 0.235 nan 8.370 nan 0.000 0.490 76 M N 1.228 120.888 119.600 0.100 0.000 2.488 76 M HA 0.253 4.728 4.480 -0.007 0.000 0.204 76 M C -2.116 174.228 176.300 0.073 0.000 0.969 76 M CA -1.570 53.764 55.300 0.057 0.000 0.720 76 M CB 2.248 34.856 32.600 0.013 0.000 1.427 76 M HN -0.229 nan 8.290 nan 0.000 0.427 77 P HA -0.088 nan 4.420 nan 0.000 0.230 77 P C 0.068 177.376 177.300 0.013 0.000 1.158 77 P CA 1.185 64.316 63.100 0.052 0.000 0.769 77 P CB 0.177 31.899 31.700 0.037 0.000 0.807 78 N N -0.380 118.322 118.700 0.002 0.000 2.279 78 N HA 0.165 4.901 4.740 -0.007 0.000 0.226 78 N C 1.425 176.919 175.510 -0.027 0.000 1.126 78 N CA 0.123 53.158 53.050 -0.025 0.000 0.846 78 N CB 0.347 38.819 38.487 -0.025 0.000 1.050 78 N HN 0.078 nan 8.380 nan 0.000 0.502 79 A N 0.922 123.741 122.820 -0.001 0.000 1.851 79 A HA -0.126 4.189 4.320 -0.007 0.000 0.216 79 A C 2.099 179.678 177.584 -0.007 0.000 1.195 79 A CA 1.089 53.132 52.037 0.010 0.000 0.622 79 A CB -0.465 18.571 19.000 0.061 0.000 0.831 79 A HN 0.163 nan 8.150 nan 0.000 0.444 80 L N -0.077 121.121 121.223 -0.041 0.000 2.056 80 L HA -0.105 4.231 4.340 -0.007 0.000 0.207 80 L C 2.877 179.685 176.870 -0.104 0.000 1.078 80 L CA 2.218 57.024 54.840 -0.056 0.000 0.749 80 L CB -0.868 41.075 42.059 -0.194 0.000 0.901 80 L HN 0.497 nan 8.230 nan 0.000 0.433 81 S N -0.735 114.889 115.700 -0.126 0.000 2.359 81 S HA -0.269 4.196 4.470 -0.007 0.000 0.222 81 S C 2.203 176.710 174.600 -0.155 0.000 1.038 81 S CA 1.655 59.767 58.200 -0.146 0.000 1.051 81 S CB -0.418 62.719 63.200 -0.104 0.000 0.944 81 S HN 0.473 nan 8.310 nan 0.000 0.433 82 A N 1.239 124.000 122.820 -0.098 0.000 1.908 82 A HA -0.026 4.290 4.320 -0.007 0.000 0.218 82 A C 2.253 179.784 177.584 -0.088 0.000 1.181 82 A CA 1.807 53.795 52.037 -0.081 0.000 0.627 82 A CB -0.991 17.984 19.000 -0.043 0.000 0.818 82 A HN 0.611 nan 8.150 nan 0.000 0.445 83 L N -0.307 120.884 121.223 -0.053 0.000 2.056 83 L HA -0.081 4.255 4.340 -0.007 0.000 0.207 83 L C 2.631 179.455 176.870 -0.077 0.000 1.078 83 L CA 2.518 57.380 54.840 0.037 0.000 0.749 83 L CB -0.724 41.428 42.059 0.155 0.000 0.901 83 L HN 0.360 nan 8.230 nan 0.000 0.433 84 S N -0.844 114.582 115.700 -0.456 0.000 2.368 84 S HA -0.198 4.267 4.470 -0.007 0.000 0.225 84 S C 1.710 175.959 174.600 -0.585 0.000 1.030 84 S CA 1.548 59.130 58.200 -1.030 0.000 0.999 84 S CB -0.450 62.155 63.200 -0.991 0.000 0.844 84 S HN 0.588 nan 8.310 nan 0.000 0.459 85 D N 1.149 121.282 120.400 -0.445 0.000 2.117 85 D HA -0.076 4.560 4.640 -0.007 0.000 0.197 85 D C 1.909 177.914 176.300 -0.493 0.000 0.987 85 D CA 0.904 54.535 54.000 -0.614 0.000 0.829 85 D CB -0.636 39.912 40.800 -0.420 0.000 0.961 85 D HN 0.381 nan 8.370 nan 0.000 0.460 86 L N 0.629 121.722 121.223 -0.218 0.000 2.012 86 L HA -0.214 4.122 4.340 -0.007 0.000 0.210 86 L C 1.967 178.761 176.870 -0.126 0.000 1.073 86 L CA 1.994 56.762 54.840 -0.120 0.000 0.748 86 L CB -0.722 41.295 42.059 -0.071 0.000 0.891 86 L HN 0.041 nan 8.230 nan 0.000 0.431 87 H N -0.572 118.388 119.070 -0.184 0.000 2.299 87 H HA 0.043 4.594 4.556 -0.009 0.000 0.302 87 H C 2.185 177.433 175.328 -0.135 0.000 1.078 87 H CA 1.664 57.638 56.048 -0.123 0.000 1.323 87 H CB -0.602 29.119 29.762 -0.068 0.000 1.381 87 H HN 0.491 nan 8.280 nan 0.000 0.498 88 A N 0.319 123.082 122.820 -0.096 0.000 1.902 88 A HA -0.210 4.106 4.320 -0.007 0.000 0.217 88 A C 1.713 179.337 177.584 0.066 0.000 1.181 88 A CA 1.968 53.960 52.037 -0.075 0.000 0.623 88 A CB -0.683 18.199 19.000 -0.196 0.000 0.818 88 A HN 0.646 nan 8.150 nan 0.000 0.443 89 H N -1.632 117.419 119.070 -0.030 0.000 2.520 89 H HA 0.143 4.696 4.556 -0.006 0.000 0.279 89 H C 1.643 176.955 175.328 -0.026 0.000 0.990 89 H CA 0.799 56.831 56.048 -0.027 0.000 1.288 89 H CB 0.328 30.070 29.762 -0.033 0.000 1.446 89 H HN 0.335 nan 8.280 nan 0.000 0.538 90 K N 0.478 120.917 120.400 0.065 0.000 2.380 90 K HA 0.165 4.481 4.320 -0.007 0.000 0.200 90 K C 1.582 178.170 176.600 -0.020 0.000 1.201 90 K CA 0.189 56.484 56.287 0.015 0.000 0.916 90 K CB 0.559 33.052 32.500 -0.012 0.000 1.187 90 K HN 0.171 nan 8.250 nan 0.000 0.498 91 L N 0.993 122.178 121.223 -0.063 0.000 2.591 91 L HA 0.174 4.509 4.340 -0.007 0.000 0.228 91 L C 0.046 176.897 176.870 -0.033 0.000 1.133 91 L CA 0.157 54.939 54.840 -0.097 0.000 0.880 91 L CB -0.327 41.587 42.059 -0.242 0.000 1.033 91 L HN 0.177 nan 8.230 nan 0.000 0.450 92 R N -1.117 119.396 120.500 0.022 0.000 3.656 92 R HA -0.118 4.218 4.340 -0.007 0.000 0.297 92 R C -0.639 175.717 176.300 0.094 0.000 1.166 92 R CA 0.090 56.237 56.100 0.077 0.000 0.799 92 R CB -2.318 28.042 30.300 0.100 0.000 1.285 92 R HN 0.084 nan 8.270 nan 0.000 0.477 93 V N 1.506 121.443 119.914 0.037 0.000 2.328 93 V HA 0.112 4.227 4.120 -0.007 0.000 0.278 93 V C 0.577 176.719 176.094 0.081 0.000 1.021 93 V CA -0.709 61.614 62.300 0.038 0.000 0.838 93 V CB 1.522 33.376 31.823 0.052 0.000 0.999 93 V HN 0.126 nan 8.190 nan 0.000 0.447 94 D N 7.367 127.826 120.400 0.098 0.000 2.434 94 D HA 0.056 4.692 4.640 -0.007 0.000 0.252 94 D C -1.508 174.837 176.300 0.075 0.000 1.185 94 D CA -1.228 52.823 54.000 0.085 0.000 0.886 94 D CB 2.003 42.867 40.800 0.107 0.000 1.148 94 D HN 0.226 nan 8.370 nan 0.000 0.483 95 P HA -0.177 nan 4.420 nan 0.000 0.219 95 P C 1.427 178.767 177.300 0.066 0.000 1.145 95 P CA 0.484 63.583 63.100 -0.001 0.000 0.813 95 P CB 0.369 32.032 31.700 -0.062 0.000 0.771 96 V N -0.879 119.065 119.914 0.049 0.000 2.591 96 V HA -0.150 3.966 4.120 -0.007 0.000 0.249 96 V C 2.018 178.125 176.094 0.022 0.000 1.053 96 V CA 1.592 63.903 62.300 0.018 0.000 1.068 96 V CB -0.867 30.955 31.823 -0.002 0.000 0.689 96 V HN 0.195 nan 8.190 nan 0.000 0.462 97 N N -0.615 118.134 118.700 0.082 0.000 2.216 97 N HA -0.161 4.575 4.740 -0.007 0.000 0.183 97 N C 1.865 177.427 175.510 0.088 0.000 1.017 97 N CA 1.354 54.466 53.050 0.102 0.000 0.861 97 N CB -0.159 38.434 38.487 0.176 0.000 0.986 97 N HN 0.474 nan 8.380 nan 0.000 0.428 98 F N 2.471 122.390 119.950 -0.052 0.000 2.134 98 F HA -0.152 4.372 4.527 -0.006 0.000 0.299 98 F C 2.451 178.199 175.800 -0.086 0.000 1.097 98 F CA 1.444 59.380 58.000 -0.108 0.000 1.264 98 F CB 0.033 38.928 39.000 -0.176 0.000 1.001 98 F HN -0.166 nan 8.300 nan 0.000 0.479 99 K N 0.119 120.598 120.400 0.132 0.000 2.103 99 K HA -0.057 4.259 4.320 -0.007 0.000 0.204 99 K C 2.051 178.629 176.600 -0.036 0.000 1.052 99 K CA 1.176 57.488 56.287 0.042 0.000 0.945 99 K CB -0.170 32.349 32.500 0.032 0.000 0.722 99 K HN 0.331 nan 8.250 nan 0.000 0.443 100 L N 0.621 121.794 121.223 -0.084 0.000 2.093 100 L HA -0.148 4.188 4.340 -0.007 0.000 0.208 100 L C 2.288 179.162 176.870 0.007 0.000 1.085 100 L CA 0.419 55.175 54.840 -0.140 0.000 0.755 100 L CB -0.358 41.507 42.059 -0.323 0.000 0.904 100 L HN 0.231 nan 8.230 nan 0.000 0.435 101 L N -0.751 120.456 121.223 -0.028 0.000 2.141 101 L HA -0.134 4.202 4.340 -0.007 0.000 0.209 101 L C 2.520 179.372 176.870 -0.030 0.000 1.094 101 L CA 1.531 56.357 54.840 -0.023 0.000 0.763 101 L CB -0.351 41.673 42.059 -0.058 0.000 0.908 101 L HN 0.065 nan 8.230 nan 0.000 0.437 102 S N -1.537 114.118 115.700 -0.074 0.000 2.368 102 S HA -0.233 4.232 4.470 -0.007 0.000 0.224 102 S C 1.889 176.527 174.600 0.064 0.000 1.029 102 S CA 1.316 59.489 58.200 -0.046 0.000 0.988 102 S CB -0.493 62.658 63.200 -0.083 0.000 0.838 102 S HN 0.737 nan 8.310 nan 0.000 0.462 103 H N 0.554 119.640 119.070 0.026 0.000 2.293 103 H HA -0.037 4.516 4.556 -0.006 0.000 0.300 103 H C 2.028 177.432 175.328 0.127 0.000 1.082 103 H CA 1.856 57.966 56.048 0.104 0.000 1.308 103 H CB -0.659 29.166 29.762 0.105 0.000 1.375 103 H HN 0.351 nan 8.280 nan 0.000 0.495 104 C N 1.155 120.513 119.300 0.098 0.000 2.437 104 C HA -0.018 4.438 4.460 -0.007 0.000 0.283 104 C C 2.796 177.765 174.990 -0.036 0.000 1.424 104 C CA 0.591 59.629 59.018 0.032 0.000 1.782 104 C CB -1.158 26.655 27.740 0.122 0.000 1.833 104 C HN 0.655 nan 8.230 nan 0.000 0.532 105 L N 0.261 121.480 121.223 -0.007 0.000 2.162 105 L HA 0.063 4.399 4.340 -0.007 0.000 0.205 105 L C 2.173 179.038 176.870 -0.009 0.000 1.086 105 L CA 1.715 56.566 54.840 0.019 0.000 0.778 105 L CB -0.809 41.289 42.059 0.066 0.000 0.928 105 L HN 0.323 nan 8.230 nan 0.000 0.446 106 L N -0.666 120.561 121.223 0.007 0.000 2.141 106 L HA -0.167 4.169 4.340 -0.007 0.000 0.209 106 L C 2.569 179.279 176.870 -0.267 0.000 1.094 106 L CA 0.627 55.491 54.840 0.041 0.000 0.763 106 L CB -0.432 41.796 42.059 0.282 0.000 0.908 106 L HN 0.101 nan 8.230 nan 0.000 0.437 107 V N -0.608 119.155 119.914 -0.253 0.000 2.358 107 V HA -0.248 3.868 4.120 -0.007 0.000 0.246 107 V C 2.551 178.469 176.094 -0.294 0.000 1.047 107 V CA 2.166 64.299 62.300 -0.278 0.000 1.035 107 V CB -0.525 31.160 31.823 -0.230 0.000 0.658 107 V HN 0.449 nan 8.190 nan 0.000 0.452 108 T N 0.591 114.994 114.554 -0.251 0.000 2.652 108 T HA -0.195 4.151 4.350 -0.007 0.000 0.267 108 T C 1.894 176.365 174.700 -0.382 0.000 1.039 108 T CA 1.759 63.691 62.100 -0.280 0.000 1.153 108 T CB -0.364 68.319 68.868 -0.307 0.000 0.863 108 T HN 0.287 nan 8.240 nan 0.000 0.428 109 L N 0.715 121.670 121.223 -0.448 0.000 2.079 109 L HA -0.111 4.224 4.340 -0.007 0.000 0.210 109 L C 2.907 179.401 176.870 -0.627 0.000 1.081 109 L CA 1.177 55.736 54.840 -0.468 0.000 0.752 109 L CB -0.566 41.266 42.059 -0.378 0.000 0.896 109 L HN 0.243 nan 8.230 nan 0.000 0.433 110 A N -0.400 121.853 122.820 -0.945 0.000 2.067 110 A HA -0.064 4.252 4.320 -0.007 0.000 0.219 110 A C 2.460 179.919 177.584 -0.208 0.000 1.158 110 A CA 1.498 53.199 52.037 -0.559 0.000 0.661 110 A CB -0.471 18.307 19.000 -0.370 0.000 0.801 110 A HN 0.407 nan 8.150 nan 0.000 0.452 111 A N -0.963 121.729 122.820 -0.212 0.000 1.855 111 A HA -0.092 4.224 4.320 -0.007 0.000 0.213 111 A C 1.914 179.402 177.584 -0.161 0.000 1.195 111 A CA 1.188 53.130 52.037 -0.159 0.000 0.610 111 A CB -0.846 18.062 19.000 -0.154 0.000 0.837 111 A HN 0.664 nan 8.150 nan 0.000 0.444 112 H N -1.198 117.720 119.070 -0.253 0.000 2.555 112 H HA 0.206 4.760 4.556 -0.003 0.000 0.269 112 H C -0.303 174.993 175.328 -0.054 0.000 0.988 112 H CA 0.637 56.584 56.048 -0.168 0.000 1.178 112 H CB 0.114 29.723 29.762 -0.256 0.000 1.373 112 H HN 0.253 nan 8.280 nan 0.000 0.588 113 L N 1.732 122.992 121.223 0.062 0.000 2.574 113 L HA 0.163 4.499 4.340 -0.007 0.000 0.258 113 L C -1.760 175.178 176.870 0.114 0.000 1.520 113 L CA -1.156 53.745 54.840 0.102 0.000 0.775 113 L CB 1.651 43.804 42.059 0.156 0.000 1.028 113 L HN -0.084 nan 8.230 nan 0.000 0.516 114 P HA -0.226 nan 4.420 nan 0.000 0.218 114 P C 1.110 178.457 177.300 0.078 0.000 1.146 114 P CA 1.581 64.718 63.100 0.062 0.000 0.820 114 P CB 0.502 32.213 31.700 0.018 0.000 0.778 115 A N -1.508 121.354 122.820 0.070 0.000 2.288 115 A HA 0.119 4.435 4.320 -0.007 0.000 0.216 115 A C 1.860 179.481 177.584 0.062 0.000 1.199 115 A CA 0.251 52.322 52.037 0.056 0.000 0.891 115 A CB -0.117 18.904 19.000 0.035 0.000 0.923 115 A HN 0.026 nan 8.150 nan 0.000 0.500 116 E N -1.080 119.176 120.200 0.093 0.000 2.162 116 E HA 0.191 4.536 4.350 -0.007 0.000 0.193 116 E C -0.081 176.584 176.600 0.109 0.000 0.953 116 E CA 0.176 56.627 56.400 0.085 0.000 0.849 116 E CB -0.071 29.686 29.700 0.095 0.000 0.810 116 E HN 0.433 nan 8.360 nan 0.000 0.470 117 F N 3.100 123.070 119.950 0.033 0.000 2.662 117 F HA 0.073 4.594 4.527 -0.009 0.000 0.343 117 F C 0.410 176.239 175.800 0.049 0.000 1.302 117 F CA -0.195 57.837 58.000 0.053 0.000 1.142 117 F CB -0.387 38.647 39.000 0.056 0.000 1.524 117 F HN -0.162 nan 8.300 nan 0.000 0.668 118 T N 2.225 116.718 114.554 -0.102 0.000 2.874 118 T HA 0.332 4.678 4.350 -0.007 0.000 0.281 118 T C -1.688 172.951 174.700 -0.101 0.000 0.994 118 T CA -1.888 60.178 62.100 -0.057 0.000 1.015 118 T CB 1.625 70.468 68.868 -0.043 0.000 1.028 118 T HN 0.147 nan 8.240 nan 0.000 0.523 119 P HA -0.055 nan 4.420 nan 0.000 0.216 119 P C 1.589 178.894 177.300 0.009 0.000 1.153 119 P CA 1.608 64.709 63.100 0.002 0.000 0.858 119 P CB -0.260 31.448 31.700 0.014 0.000 0.789 120 A N -0.952 121.856 122.820 -0.020 0.000 1.968 120 A HA -0.103 4.213 4.320 -0.007 0.000 0.217 120 A C 2.286 179.832 177.584 -0.062 0.000 1.169 120 A CA 1.338 53.362 52.037 -0.022 0.000 0.638 120 A CB -1.537 17.451 19.000 -0.019 0.000 0.812 120 A HN 0.036 nan 8.150 nan 0.000 0.446 121 V N -0.274 119.560 119.914 -0.133 0.000 2.515 121 V HA -0.219 3.897 4.120 -0.007 0.000 0.250 121 V C 2.480 178.388 176.094 -0.309 0.000 1.058 121 V CA 2.008 64.175 62.300 -0.220 0.000 1.064 121 V CB -0.850 30.787 31.823 -0.311 0.000 0.675 121 V HN 0.827 nan 8.190 nan 0.000 0.461 122 H N 0.453 119.253 119.070 -0.450 0.000 2.403 122 H HA -0.006 4.545 4.556 -0.008 0.000 0.298 122 H C 2.184 177.479 175.328 -0.055 0.000 1.059 122 H CA 1.587 57.444 56.048 -0.318 0.000 1.363 122 H CB 0.246 29.901 29.762 -0.178 0.000 1.410 122 H HN 0.377 nan 8.280 nan 0.000 0.528 123 A N 0.215 123.023 122.820 -0.020 0.000 1.929 123 A HA -0.076 4.240 4.320 -0.007 0.000 0.216 123 A C 2.673 180.229 177.584 -0.047 0.000 1.176 123 A CA 1.363 53.388 52.037 -0.021 0.000 0.628 123 A CB -0.581 18.451 19.000 0.054 0.000 0.816 123 A HN 0.431 nan 8.150 nan 0.000 0.444 124 S N -0.578 115.097 115.700 -0.041 0.000 2.423 124 S HA 0.052 4.518 4.470 -0.007 0.000 0.231 124 S C 1.693 176.299 174.600 0.009 0.000 1.014 124 S CA 0.883 59.075 58.200 -0.014 0.000 0.965 124 S CB -0.225 62.962 63.200 -0.020 0.000 0.785 124 S HN 0.511 nan 8.310 nan 0.000 0.495 125 L N 0.534 121.746 121.223 -0.017 0.000 2.253 125 L HA 0.019 4.354 4.340 -0.007 0.000 0.205 125 L C 2.218 179.117 176.870 0.048 0.000 1.078 125 L CA 1.034 55.907 54.840 0.054 0.000 0.805 125 L CB -0.355 41.763 42.059 0.098 0.000 0.963 125 L HN 0.261 nan 8.230 nan 0.000 0.459 126 D N 0.409 120.752 120.400 -0.095 0.000 2.144 126 D HA -0.272 4.364 4.640 -0.007 0.000 0.199 126 D C 2.156 178.447 176.300 -0.016 0.000 0.984 126 D CA 1.346 55.287 54.000 -0.100 0.000 0.834 126 D CB 0.184 40.843 40.800 -0.235 0.000 0.955 126 D HN 0.016 nan 8.370 nan 0.000 0.465 127 K N -1.246 119.161 120.400 0.011 0.000 2.097 127 K HA -0.126 4.190 4.320 -0.007 0.000 0.205 127 K C 1.909 178.545 176.600 0.059 0.000 1.050 127 K CA 0.882 57.189 56.287 0.033 0.000 0.938 127 K CB -0.304 32.221 32.500 0.042 0.000 0.718 127 K HN 0.195 nan 8.250 nan 0.000 0.442 128 F N 1.290 121.212 119.950 -0.047 0.000 2.163 128 F HA -0.067 4.456 4.527 -0.008 0.000 0.297 128 F C 1.527 177.298 175.800 -0.049 0.000 1.094 128 F CA 1.172 59.142 58.000 -0.051 0.000 1.290 128 F CB -0.157 38.799 39.000 -0.073 0.000 1.017 128 F HN -0.069 nan 8.300 nan 0.000 0.483 129 L N 0.038 121.191 121.223 -0.116 0.000 2.131 129 L HA -0.131 4.205 4.340 -0.007 0.000 0.210 129 L C 2.557 179.331 176.870 -0.160 0.000 1.092 129 L CA 1.101 55.826 54.840 -0.191 0.000 0.759 129 L CB -0.903 41.134 42.059 -0.036 0.000 0.903 129 L HN 0.253 nan 8.230 nan 0.000 0.435 130 A N -1.815 120.942 122.820 -0.104 0.000 2.208 130 A HA -0.030 4.285 4.320 -0.007 0.000 0.209 130 A C 1.749 179.271 177.584 -0.103 0.000 1.161 130 A CA 0.476 52.470 52.037 -0.071 0.000 0.782 130 A CB -0.172 18.809 19.000 -0.032 0.000 0.816 130 A HN 0.204 nan 8.150 nan 0.000 0.477 131 S N 0.149 115.744 115.700 -0.174 0.000 4.120 131 S HA 0.324 4.789 4.470 -0.007 0.000 0.196 131 S C 0.373 174.840 174.600 -0.221 0.000 1.447 131 S CA -0.121 57.974 58.200 -0.175 0.000 0.939 131 S CB -0.294 62.795 63.200 -0.185 0.000 1.496 131 S HN 0.205 nan 8.310 nan 0.000 0.460 132 V N 2.731 122.552 119.914 -0.155 0.000 3.380 132 V HA 0.160 4.276 4.120 -0.007 0.000 0.307 132 V C 0.941 176.958 176.094 -0.127 0.000 1.434 132 V CA 0.332 62.543 62.300 -0.148 0.000 1.075 132 V CB 0.154 31.915 31.823 -0.103 0.000 0.954 132 V HN 0.789 nan 8.190 nan 0.000 0.444 133 S N -0.130 115.511 115.700 -0.098 0.000 2.618 133 S HA 0.186 4.652 4.470 -0.007 0.000 0.254 133 S C 0.367 174.923 174.600 -0.074 0.000 1.284 133 S CA -0.152 58.003 58.200 -0.075 0.000 0.975 133 S CB 0.430 63.597 63.200 -0.054 0.000 1.022 133 S HN 0.308 nan 8.310 nan 0.000 0.571 134 T N 1.119 115.642 114.554 -0.052 0.000 2.770 134 T HA 0.507 4.852 4.350 -0.007 0.000 0.283 134 T C -0.512 174.169 174.700 -0.031 0.000 0.988 134 T CA -0.550 61.523 62.100 -0.044 0.000 0.957 134 T CB 0.901 69.749 68.868 -0.034 0.000 0.930 134 T HN 0.435 nan 8.240 nan 0.000 0.443 135 V N 5.923 125.819 119.914 -0.030 0.000 2.546 135 V HA 0.581 4.697 4.120 -0.007 0.000 0.284 135 V C 0.139 176.227 176.094 -0.011 0.000 1.050 135 V CA -0.344 61.945 62.300 -0.018 0.000 0.981 135 V CB 0.883 32.697 31.823 -0.015 0.000 0.990 135 V HN 0.726 nan 8.190 nan 0.000 0.474 136 L N 0.000 121.219 121.223 -0.007 0.000 2.949 136 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 136 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 136 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502