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 2w5p_1_A DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEKC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCDARQVALK ADTDNFEQGK FFLISDNNRD KLYVNIRPTD NSAWTTDNGV DATA SEQUENCE FYKNDVGSWG GIIGIYVDGQ QTNTPPGNYT LTLTGGYWAK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.699 174.900 -0.335 0.000 0.946 0 G CA 0.000 44.783 45.100 -0.528 0.000 0.502 1 S N 0.766 116.024 115.700 -0.737 0.000 2.575 1 S HA 0.714 5.183 4.470 -0.003 0.000 0.278 1 S C -1.383 173.106 174.600 -0.184 0.000 1.139 1 S CA -0.624 57.415 58.200 -0.268 0.000 0.954 1 S CB 1.039 64.101 63.200 -0.229 0.000 1.054 1 S HN 0.950 nan 8.310 nan 0.000 0.483 2 F N 3.725 123.712 119.950 0.062 0.000 2.408 2 F HA 0.577 5.101 4.527 -0.004 0.000 0.344 2 F C 0.104 175.858 175.800 -0.077 0.000 1.112 2 F CA -0.063 58.020 58.000 0.139 0.000 1.096 2 F CB 1.286 40.419 39.000 0.223 0.000 1.129 2 F HN 0.407 nan 8.300 nan 0.000 0.486 3 T N 7.950 121.901 114.554 -1.004 0.000 2.788 3 T HA 0.316 4.664 4.350 -0.003 0.000 0.296 3 T C -2.662 171.238 174.700 -1.333 0.000 1.009 3 T CA -1.402 60.091 62.100 -1.012 0.000 0.949 3 T CB 1.082 69.224 68.868 -1.209 0.000 0.946 3 T HN 0.314 nan 8.240 nan 0.000 0.453 4 P HA 0.283 nan 4.420 nan 0.000 0.271 4 P C -0.472 176.671 177.300 -0.262 0.000 1.226 4 P CA -0.119 62.760 63.100 -0.368 0.000 0.765 4 P CB 0.576 32.314 31.700 0.064 0.000 0.835 5 S N 2.523 118.135 115.700 -0.147 0.000 2.612 5 S HA 0.595 5.064 4.470 -0.003 0.000 0.167 5 S C -0.513 174.131 174.600 0.073 0.000 0.961 5 S CA 0.185 58.372 58.200 -0.023 0.000 1.085 5 S CB -0.735 62.473 63.200 0.012 0.000 1.477 5 S HN 0.766 nan 8.310 nan 0.000 0.413 6 G N 1.742 110.593 108.800 0.086 0.000 2.356 6 G HA2 0.357 4.315 3.960 -0.003 0.000 0.288 6 G HA3 0.357 4.315 3.960 -0.003 0.000 0.288 6 G C -0.507 174.455 174.900 0.103 0.000 1.302 6 G CA 0.084 45.248 45.100 0.107 0.000 0.887 6 G HN 1.120 nan 8.290 nan 0.000 0.521 7 T N -2.046 112.568 114.554 0.100 0.000 2.881 7 T HA 0.698 5.046 4.350 -0.003 0.000 0.278 7 T C -0.017 174.739 174.700 0.092 0.000 0.982 7 T CA -0.081 62.069 62.100 0.083 0.000 0.989 7 T CB 1.768 70.675 68.868 0.064 0.000 1.058 7 T HN 0.690 nan 8.240 nan 0.000 0.529 8 T N 1.088 115.685 114.554 0.072 0.000 2.771 8 T HA 0.634 4.982 4.350 -0.003 0.000 0.281 8 T C 0.282 175.008 174.700 0.043 0.000 0.982 8 T CA -0.622 61.516 62.100 0.064 0.000 0.978 8 T CB 0.967 69.870 68.868 0.058 0.000 0.930 8 T HN 0.971 nan 8.240 nan 0.000 0.447 9 G N 1.727 110.547 108.800 0.034 0.000 2.416 9 G HA2 0.542 4.500 3.960 -0.003 0.000 0.324 9 G HA3 0.542 4.500 3.960 -0.003 0.000 0.324 9 G C -0.538 174.362 174.900 -0.000 0.000 1.194 9 G CA -0.465 44.644 45.100 0.016 0.000 0.922 9 G HN 0.587 nan 8.290 nan 0.000 0.467 10 T N 1.925 116.477 114.554 -0.003 0.000 2.788 10 T HA 0.402 4.751 4.350 -0.003 0.000 0.296 10 T C 0.167 174.857 174.700 -0.016 0.000 1.009 10 T CA -0.114 61.981 62.100 -0.009 0.000 0.949 10 T CB 1.091 69.959 68.868 -0.001 0.000 0.946 10 T HN 0.368 nan 8.240 nan 0.000 0.453 11 T N 5.219 119.757 114.554 -0.027 0.000 2.729 11 T HA 0.305 4.654 4.350 -0.003 0.000 0.296 11 T C 0.173 174.866 174.700 -0.011 0.000 0.928 11 T CA -0.428 61.653 62.100 -0.033 0.000 1.045 11 T CB 0.298 69.130 68.868 -0.060 0.000 0.902 11 T HN 0.315 nan 8.240 nan 0.000 0.500 12 K N 2.688 123.085 120.400 -0.005 0.000 2.206 12 K HA 0.653 4.972 4.320 -0.003 0.000 0.264 12 K C -0.940 175.674 176.600 0.022 0.000 0.967 12 K CA -0.766 55.531 56.287 0.015 0.000 0.844 12 K CB 1.428 33.934 32.500 0.009 0.000 1.099 12 K HN 0.298 nan 8.250 nan 0.000 0.441 13 L N 1.294 122.553 121.223 0.061 0.000 2.385 13 L HA 0.517 4.855 4.340 -0.003 0.000 0.273 13 L C -1.191 175.751 176.870 0.119 0.000 0.990 13 L CA 0.067 54.944 54.840 0.062 0.000 0.821 13 L CB 2.368 44.452 42.059 0.043 0.000 1.279 13 L HN 0.548 nan 8.230 nan 0.000 0.412 14 T N 4.406 119.009 114.554 0.082 0.000 2.758 14 T HA 0.565 4.914 4.350 -0.003 0.000 0.285 14 T C -0.537 174.219 174.700 0.094 0.000 0.981 14 T CA -0.329 61.834 62.100 0.105 0.000 0.965 14 T CB 1.223 70.124 68.868 0.056 0.000 0.927 14 T HN 0.395 nan 8.240 nan 0.000 0.448 15 V N 4.798 124.803 119.914 0.152 0.000 2.439 15 V HA 0.635 4.753 4.120 -0.003 0.000 0.282 15 V C 0.797 176.937 176.094 0.076 0.000 1.039 15 V CA -0.549 61.796 62.300 0.075 0.000 0.913 15 V CB 1.269 33.109 31.823 0.028 0.000 0.983 15 V HN 1.105 nan 8.190 nan 0.000 0.460 16 T N 1.487 116.063 114.554 0.037 0.000 2.858 16 T HA 0.621 4.970 4.350 -0.003 0.000 0.285 16 T C -0.355 174.356 174.700 0.020 0.000 1.052 16 T CA -0.894 61.224 62.100 0.031 0.000 1.009 16 T CB 2.172 71.053 68.868 0.021 0.000 1.241 16 T HN 0.457 nan 8.240 nan 0.000 0.542 17 E N 0.415 120.625 120.200 0.017 0.000 2.849 17 E HA 0.237 4.585 4.350 -0.003 0.000 0.257 17 E C 1.194 177.798 176.600 0.007 0.000 1.306 17 E CA -0.793 55.614 56.400 0.011 0.000 1.058 17 E CB 0.607 30.314 29.700 0.011 0.000 1.249 17 E HN 0.714 nan 8.360 nan 0.000 0.638 18 K N 0.368 120.771 120.400 0.005 0.000 2.026 18 K HA -0.102 4.216 4.320 -0.003 0.000 0.208 18 K C 0.798 177.400 176.600 0.003 0.000 1.048 18 K CA 0.663 56.952 56.287 0.003 0.000 0.929 18 K CB -0.175 32.326 32.500 0.002 0.000 0.713 18 K HN 0.451 nan 8.250 nan 0.000 0.439 19 C N 2.905 122.208 119.300 0.004 0.000 2.442 19 C HA 0.260 4.718 4.460 -0.003 0.000 0.362 19 C C -0.231 174.762 174.990 0.005 0.000 1.242 19 C CA -0.478 58.542 59.018 0.004 0.000 1.741 19 C CB -0.682 27.060 27.740 0.004 0.000 2.378 19 C HN 0.436 nan 8.230 nan 0.000 0.549 20 Q N 4.752 124.555 119.800 0.005 0.000 2.325 20 Q HA 0.589 4.928 4.340 -0.003 0.000 0.270 20 Q C -1.537 174.466 176.000 0.005 0.000 1.020 20 Q CA -0.458 55.349 55.803 0.006 0.000 0.785 20 Q CB 1.743 30.484 28.738 0.005 0.000 1.259 20 Q HN 0.710 nan 8.270 nan 0.000 0.452 21 V N 5.207 125.124 119.914 0.005 0.000 2.293 21 V HA 0.409 4.528 4.120 -0.003 0.000 0.275 21 V C -0.269 175.827 176.094 0.004 0.000 1.021 21 V CA -0.610 61.692 62.300 0.004 0.000 0.815 21 V CB 1.098 32.923 31.823 0.003 0.000 1.025 21 V HN 0.711 nan 8.190 nan 0.000 0.448 22 R N 3.226 123.728 120.500 0.003 0.000 2.267 22 R HA 0.579 4.918 4.340 -0.003 0.000 0.319 22 R C -0.819 175.482 176.300 0.001 0.000 1.067 22 R CA -0.205 55.896 56.100 0.002 0.000 0.936 22 R CB 1.360 31.661 30.300 0.001 0.000 1.006 22 R HN 0.524 nan 8.270 nan 0.000 0.452 23 V N 3.324 123.239 119.914 0.001 0.000 2.448 23 V HA 0.657 4.776 4.120 -0.003 0.000 0.295 23 V C 0.766 176.860 176.094 -0.000 0.000 1.025 23 V CA -0.122 62.178 62.300 0.000 0.000 0.859 23 V CB 1.248 33.071 31.823 0.000 0.000 0.988 23 V HN 1.077 nan 8.190 nan 0.000 0.431 24 G N 5.146 113.946 108.800 -0.001 0.000 2.642 24 G HA2 -0.150 3.809 3.960 -0.003 0.000 0.231 24 G HA3 -0.150 3.809 3.960 -0.003 0.000 0.231 24 G C -0.527 174.372 174.900 -0.001 0.000 1.338 24 G CA -0.036 45.063 45.100 -0.001 0.000 0.883 24 G HN 1.119 nan 8.290 nan 0.000 0.570 25 D N -0.246 120.153 120.400 -0.002 0.000 2.382 25 D HA 0.426 5.064 4.640 -0.003 0.000 0.240 25 D C 0.837 177.136 176.300 -0.003 0.000 1.146 25 D CA -0.595 53.404 54.000 -0.002 0.000 0.897 25 D CB 0.660 41.459 40.800 -0.003 0.000 1.197 25 D HN 0.878 nan 8.370 nan 0.000 0.432 26 L N 1.730 122.951 121.223 -0.003 0.000 2.578 26 L HA 0.240 4.579 4.340 -0.003 0.000 0.279 26 L C 0.176 177.043 176.870 -0.005 0.000 1.227 26 L CA 1.074 55.912 54.840 -0.004 0.000 0.900 26 L CB -0.148 41.907 42.059 -0.006 0.000 1.144 26 L HN 0.846 nan 8.230 nan 0.000 0.496 27 T N 1.394 115.946 114.554 -0.004 0.000 2.816 27 T HA 0.540 4.889 4.350 -0.003 0.000 0.299 27 T C -0.639 174.058 174.700 -0.006 0.000 1.230 27 T CA -0.927 61.170 62.100 -0.005 0.000 1.007 27 T CB 0.804 69.672 68.868 -0.001 0.000 1.289 27 T HN 0.336 nan 8.240 nan 0.000 0.508 28 V N 1.584 121.493 119.914 -0.009 0.000 2.470 28 V HA 0.605 4.723 4.120 -0.003 0.000 0.276 28 V C 0.653 176.746 176.094 -0.003 0.000 1.040 28 V CA 0.053 62.346 62.300 -0.012 0.000 1.008 28 V CB -0.163 31.645 31.823 -0.024 0.000 0.990 28 V HN 1.257 nan 8.190 nan 0.000 0.477 29 A N 5.719 128.537 122.820 -0.004 0.000 2.435 29 A HA 0.915 5.234 4.320 -0.003 0.000 0.304 29 A C -0.623 176.958 177.584 -0.006 0.000 1.064 29 A CA -0.888 51.151 52.037 0.004 0.000 0.727 29 A CB 1.800 20.804 19.000 0.008 0.000 1.284 29 A HN 0.734 nan 8.150 nan 0.000 0.415 30 K N 0.445 120.841 120.400 -0.006 0.000 2.498 30 K HA 0.568 4.887 4.320 -0.003 0.000 0.254 30 K C -0.171 176.422 176.600 -0.012 0.000 0.933 30 K CA -0.427 55.851 56.287 -0.015 0.000 0.806 30 K CB 2.161 34.643 32.500 -0.030 0.000 1.301 30 K HN 0.908 nan 8.250 nan 0.000 0.432 31 T N -0.959 113.589 114.554 -0.010 0.000 2.813 31 T HA 0.116 4.464 4.350 -0.003 0.000 0.297 31 T C 1.214 175.904 174.700 -0.016 0.000 1.036 31 T CA -0.371 61.725 62.100 -0.006 0.000 1.044 31 T CB 0.868 69.734 68.868 -0.003 0.000 0.993 31 T HN 0.767 nan 8.240 nan 0.000 0.535 32 R N 0.964 121.456 120.500 -0.013 0.000 2.152 32 R HA 0.024 4.362 4.340 -0.003 0.000 0.232 32 R C 2.291 178.579 176.300 -0.019 0.000 1.117 32 R CA 1.299 57.385 56.100 -0.023 0.000 0.981 32 R CB -1.217 29.075 30.300 -0.015 0.000 0.870 32 R HN 0.742 nan 8.270 nan 0.000 0.451 33 G N 1.092 109.886 108.800 -0.011 0.000 2.509 33 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.218 33 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.218 33 G C 1.227 176.122 174.900 -0.009 0.000 1.124 33 G CA 0.097 45.193 45.100 -0.008 0.000 0.776 33 G HN 0.401 nan 8.290 nan 0.000 0.547 34 Q N -0.577 119.215 119.800 -0.012 0.000 2.425 34 Q HA 0.237 4.575 4.340 -0.003 0.000 0.204 34 Q C 0.760 176.752 176.000 -0.013 0.000 0.933 34 Q CA -0.122 55.675 55.803 -0.011 0.000 0.939 34 Q CB 0.142 28.873 28.738 -0.012 0.000 1.044 34 Q HN 0.410 nan 8.270 nan 0.000 0.513 35 L N 2.340 123.550 121.223 -0.022 0.000 2.583 35 L HA 0.140 4.478 4.340 -0.003 0.000 0.239 35 L C 0.338 177.203 176.870 -0.008 0.000 1.347 35 L CA -0.422 54.403 54.840 -0.025 0.000 1.246 35 L CB -0.855 41.173 42.059 -0.053 0.000 1.496 35 L HN 0.047 nan 8.230 nan 0.000 0.413 36 T N -4.182 110.373 114.554 0.002 0.000 2.899 36 T HA 0.196 4.544 4.350 -0.003 0.000 0.284 36 T C -0.005 174.706 174.700 0.018 0.000 1.004 36 T CA -0.926 61.179 62.100 0.008 0.000 1.043 36 T CB 1.761 70.633 68.868 0.007 0.000 1.013 36 T HN 0.173 nan 8.240 nan 0.000 0.518 37 D N 0.766 121.176 120.400 0.016 0.000 2.533 37 D HA 0.301 4.939 4.640 -0.003 0.000 0.236 37 D C 1.248 177.564 176.300 0.026 0.000 1.137 37 D CA 1.414 55.427 54.000 0.022 0.000 0.867 37 D CB -0.128 40.678 40.800 0.010 0.000 1.170 37 D HN 1.095 nan 8.370 nan 0.000 0.474 38 A N 2.133 124.979 122.820 0.044 0.000 3.383 38 A HA -0.154 4.165 4.320 -0.003 0.000 0.264 38 A C 0.975 178.642 177.584 0.138 0.000 1.154 38 A CA 0.987 53.056 52.037 0.054 0.000 1.179 38 A CB -2.325 16.660 19.000 -0.025 0.000 1.133 38 A HN 1.342 nan 8.150 nan 0.000 0.933 39 A N 0.761 123.645 122.820 0.105 0.000 2.520 39 A HA 0.509 4.827 4.320 -0.003 0.000 0.245 39 A C -1.479 176.185 177.584 0.134 0.000 1.072 39 A CA -0.075 52.020 52.037 0.097 0.000 0.761 39 A CB -0.219 18.804 19.000 0.039 0.000 1.004 39 A HN 0.521 nan 8.150 nan 0.000 0.499 40 P HA 0.156 nan 4.420 nan 0.000 0.276 40 P C 0.243 177.468 177.300 -0.124 0.000 1.230 40 P CA -0.195 62.871 63.100 -0.057 0.000 0.776 40 P CB 0.911 32.599 31.700 -0.020 0.000 0.888 41 I N 1.244 121.680 120.570 -0.222 0.000 3.039 41 I HA 0.333 4.502 4.170 -0.003 0.000 0.270 41 I C 1.387 177.407 176.117 -0.162 0.000 1.150 41 I CA 0.912 62.117 61.300 -0.158 0.000 1.448 41 I CB -0.869 37.043 38.000 -0.147 0.000 1.197 41 I HN 0.575 nan 8.210 nan 0.000 0.450 42 G N 1.369 110.028 108.800 -0.234 0.000 2.321 42 G HA2 0.377 4.335 3.960 -0.003 0.000 0.298 42 G HA3 0.377 4.335 3.960 -0.003 0.000 0.298 42 G C -3.221 171.550 174.900 -0.215 0.000 1.385 42 G CA -0.534 44.455 45.100 -0.184 0.000 0.856 42 G HN -0.185 nan 8.290 nan 0.000 0.584 43 P HA 0.674 nan 4.420 nan 0.000 0.287 43 P C -0.925 176.313 177.300 -0.103 0.000 1.279 43 P CA -0.786 62.235 63.100 -0.131 0.000 0.867 43 P CB 2.399 34.047 31.700 -0.087 0.000 1.127 44 V N 1.325 121.184 119.914 -0.090 0.000 2.409 44 V HA 0.274 4.392 4.120 -0.003 0.000 0.290 44 V C 0.593 176.674 176.094 -0.021 0.000 1.017 44 V CA -0.528 61.736 62.300 -0.060 0.000 0.841 44 V CB 1.142 32.917 31.823 -0.080 0.000 1.003 44 V HN 0.717 nan 8.190 nan 0.000 0.426 45 T N 2.455 116.999 114.554 -0.017 0.000 2.919 45 T HA 0.638 4.986 4.350 -0.003 0.000 0.302 45 T C -0.373 174.342 174.700 0.026 0.000 1.031 45 T CA -0.465 61.627 62.100 -0.013 0.000 1.127 45 T CB 1.476 70.329 68.868 -0.026 0.000 0.952 45 T HN 0.341 nan 8.240 nan 0.000 0.540 46 V N 2.978 122.908 119.914 0.026 0.000 2.686 46 V HA 0.592 4.711 4.120 -0.003 0.000 0.306 46 V C -0.754 175.363 176.094 0.038 0.000 1.065 46 V CA -0.804 61.567 62.300 0.118 0.000 0.894 46 V CB 1.875 33.917 31.823 0.364 0.000 1.004 46 V HN 1.000 nan 8.190 nan 0.000 0.424 47 Q N 3.204 123.052 119.800 0.079 0.000 2.275 47 Q HA 0.761 5.100 4.340 -0.003 0.000 0.266 47 Q C -0.720 175.345 176.000 0.109 0.000 1.002 47 Q CA -0.077 55.754 55.803 0.047 0.000 0.761 47 Q CB 1.910 30.650 28.738 0.003 0.000 1.255 47 Q HN 1.041 nan 8.270 nan 0.000 0.446 48 A N 4.393 127.299 122.820 0.144 0.000 2.304 48 A HA 0.853 5.171 4.320 -0.003 0.000 0.301 48 A C -1.102 176.538 177.584 0.094 0.000 1.132 48 A CA -0.403 51.725 52.037 0.153 0.000 0.819 48 A CB 0.605 19.732 19.000 0.212 0.000 1.094 48 A HN 0.735 nan 8.150 nan 0.000 0.492 49 L N 0.853 122.123 121.223 0.078 0.000 2.431 49 L HA 0.614 4.952 4.340 -0.003 0.000 0.266 49 L C 0.977 177.867 176.870 0.034 0.000 0.978 49 L CA -0.087 54.781 54.840 0.047 0.000 0.822 49 L CB 2.161 44.243 42.059 0.039 0.000 1.310 49 L HN 1.257 nan 8.230 nan 0.000 0.409 50 G N 1.222 110.031 108.800 0.015 0.000 2.179 50 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.257 50 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.257 50 G C 0.264 175.142 174.900 -0.036 0.000 1.010 50 G CA 0.316 45.411 45.100 -0.009 0.000 0.736 50 G HN 0.664 nan 8.290 nan 0.000 0.513 51 C N 0.394 119.681 119.300 -0.021 0.000 2.647 51 C HA 0.305 4.763 4.460 -0.003 0.000 0.296 51 C C 1.760 176.724 174.990 -0.044 0.000 1.403 51 C CA -0.257 58.728 59.018 -0.053 0.000 1.781 51 C CB -0.377 27.366 27.740 0.004 0.000 2.464 51 C HN 0.473 nan 8.230 nan 0.000 0.559 52 D N 2.128 122.507 120.400 -0.035 0.000 2.221 52 D HA -0.097 4.542 4.640 -0.003 0.000 0.204 52 D C 1.805 178.080 176.300 -0.042 0.000 0.982 52 D CA 1.497 55.482 54.000 -0.025 0.000 0.857 52 D CB 0.062 40.851 40.800 -0.019 0.000 0.934 52 D HN 0.576 nan 8.370 nan 0.000 0.475 53 A N -0.379 122.398 122.820 -0.072 0.000 2.535 53 A HA 0.207 4.525 4.320 -0.003 0.000 0.273 53 A C 0.537 178.051 177.584 -0.116 0.000 1.267 53 A CA -0.248 51.739 52.037 -0.083 0.000 0.940 53 A CB 0.508 19.457 19.000 -0.084 0.000 1.101 53 A HN -0.120 nan 8.150 nan 0.000 0.521 54 R N -0.208 120.214 120.500 -0.130 0.000 2.888 54 R HA 0.464 4.802 4.340 -0.003 0.000 0.266 54 R C -1.011 175.253 176.300 -0.060 0.000 1.020 54 R CA -0.546 55.459 56.100 -0.158 0.000 0.963 54 R CB 0.787 30.863 30.300 -0.374 0.000 1.197 54 R HN 0.360 nan 8.270 nan 0.000 0.481 55 Q N 0.960 120.763 119.800 0.005 0.000 2.322 55 Q HA 0.283 4.621 4.340 -0.003 0.000 0.256 55 Q C -0.242 175.821 176.000 0.104 0.000 0.960 55 Q CA -0.512 55.308 55.803 0.029 0.000 0.934 55 Q CB 1.783 30.575 28.738 0.089 0.000 1.200 55 Q HN 0.224 nan 8.270 nan 0.000 0.435 56 V N 2.134 122.060 119.914 0.020 0.000 2.763 56 V HA 0.336 4.454 4.120 -0.003 0.000 0.306 56 V C 0.205 176.408 176.094 0.182 0.000 1.059 56 V CA 0.335 62.717 62.300 0.137 0.000 1.138 56 V CB 0.813 32.738 31.823 0.170 0.000 0.940 56 V HN 0.875 nan 8.190 nan 0.000 0.489 57 A N 5.588 128.649 122.820 0.402 0.000 2.587 57 A HA 0.854 5.172 4.320 -0.003 0.000 0.293 57 A C -1.682 176.253 177.584 0.586 0.000 1.087 57 A CA -0.620 51.737 52.037 0.534 0.000 0.692 57 A CB 1.603 20.981 19.000 0.630 0.000 1.291 57 A HN 0.541 nan 8.150 nan 0.000 0.407 58 L N 0.992 122.478 121.223 0.437 0.000 2.365 58 L HA 0.624 4.963 4.340 -0.003 0.000 0.273 58 L C -0.122 176.697 176.870 -0.085 0.000 1.000 58 L CA -0.400 54.578 54.840 0.230 0.000 0.819 58 L CB 1.557 43.708 42.059 0.153 0.000 1.284 58 L HN 0.935 nan 8.230 nan 0.000 0.418 59 K N 1.887 122.076 120.400 -0.352 0.000 2.323 59 K HA 0.776 5.094 4.320 -0.003 0.000 0.259 59 K C -0.455 176.022 176.600 -0.205 0.000 0.947 59 K CA -0.401 55.556 56.287 -0.550 0.000 0.819 59 K CB 1.913 33.678 32.500 -1.225 0.000 1.109 59 K HN 0.744 nan 8.250 nan 0.000 0.429 60 A N 3.492 126.264 122.820 -0.080 0.000 2.332 60 A HA 0.210 4.528 4.320 -0.003 0.000 0.258 60 A C -0.511 177.152 177.584 0.132 0.000 1.087 60 A CA -0.408 51.666 52.037 0.061 0.000 0.802 60 A CB 0.226 19.382 19.000 0.259 0.000 1.042 60 A HN 0.868 nan 8.150 nan 0.000 0.489 61 D N 0.476 120.941 120.400 0.109 0.000 2.400 61 D HA 0.199 4.838 4.640 -0.003 0.000 0.238 61 D C 1.509 177.903 176.300 0.156 0.000 1.157 61 D CA 0.757 54.821 54.000 0.107 0.000 0.889 61 D CB 0.708 41.532 40.800 0.040 0.000 1.199 61 D HN 0.538 nan 8.370 nan 0.000 0.436 62 T N 0.403 115.010 114.554 0.087 0.000 2.685 62 T HA -0.224 4.124 4.350 -0.003 0.000 0.268 62 T C 0.929 175.446 174.700 -0.305 0.000 1.034 62 T CA 1.691 63.718 62.100 -0.122 0.000 1.149 62 T CB -0.225 68.597 68.868 -0.077 0.000 0.860 62 T HN 0.540 nan 8.240 nan 0.000 0.449 63 D N 0.578 120.897 120.400 -0.134 0.000 2.323 63 D HA 0.032 4.670 4.640 -0.003 0.000 0.239 63 D C 0.609 176.799 176.300 -0.183 0.000 1.129 63 D CA 0.087 54.036 54.000 -0.085 0.000 0.865 63 D CB -0.953 39.850 40.800 0.005 0.000 0.913 63 D HN 0.406 nan 8.370 nan 0.000 0.517 64 N N -0.593 117.881 118.700 -0.377 0.000 2.170 64 N HA 0.195 4.933 4.740 -0.003 0.000 0.222 64 N C -0.953 173.980 175.510 -0.962 0.000 1.218 64 N CA -0.536 52.096 53.050 -0.696 0.000 0.889 64 N CB 0.588 38.956 38.487 -0.198 0.000 1.083 64 N HN 0.222 nan 8.380 nan 0.000 0.520 65 F N 0.224 119.641 119.950 -0.888 0.000 2.604 65 F HA 0.448 4.973 4.527 -0.004 0.000 0.316 65 F C -1.454 174.339 175.800 -0.012 0.000 1.136 65 F CA -1.151 56.547 58.000 -0.503 0.000 0.989 65 F CB 1.103 39.857 39.000 -0.411 0.000 1.258 65 F HN -0.109 nan 8.300 nan 0.000 0.451 66 E N 2.774 123.222 120.200 0.414 0.000 3.374 66 E HA 0.242 4.590 4.350 -0.003 0.000 0.223 66 E C -1.080 175.658 176.600 0.229 0.000 1.210 66 E CA -1.053 55.518 56.400 0.284 0.000 0.987 66 E CB 0.841 30.766 29.700 0.375 0.000 1.322 66 E HN 0.490 nan 8.360 nan 0.000 0.404 67 Q N 1.031 120.969 119.800 0.230 0.000 3.174 67 Q HA -0.256 4.082 4.340 -0.003 0.000 0.153 67 Q C 1.136 177.178 176.000 0.070 0.000 1.698 67 Q CA 2.247 58.143 55.803 0.154 0.000 0.327 67 Q CB -0.412 28.424 28.738 0.162 0.000 0.810 67 Q HN 1.113 nan 8.270 nan 0.000 0.397 68 G N 2.587 111.388 108.800 0.002 0.000 2.527 68 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.218 68 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.218 68 G C -0.139 174.732 174.900 -0.049 0.000 1.177 68 G CA 0.329 45.417 45.100 -0.019 0.000 0.695 68 G HN 0.479 nan 8.290 nan 0.000 0.517 69 K N 0.291 120.705 120.400 0.024 0.000 2.221 69 K HA 0.670 4.988 4.320 -0.003 0.000 0.258 69 K C -0.886 175.785 176.600 0.119 0.000 0.944 69 K CA -0.687 55.679 56.287 0.131 0.000 0.823 69 K CB 1.486 34.163 32.500 0.296 0.000 1.113 69 K HN 0.124 nan 8.250 nan 0.000 0.431 70 F N 2.967 123.046 119.950 0.214 0.000 2.377 70 F HA 0.496 5.023 4.527 -0.001 0.000 0.328 70 F C 0.054 175.957 175.800 0.172 0.000 1.094 70 F CA -0.399 57.632 58.000 0.053 0.000 1.093 70 F CB 0.757 39.714 39.000 -0.072 0.000 1.214 70 F HN 0.410 nan 8.300 nan 0.000 0.518 71 F N 0.208 120.268 119.950 0.183 0.000 2.665 71 F HA 0.634 5.159 4.527 -0.002 0.000 0.308 71 F C -2.015 173.775 175.800 -0.016 0.000 1.112 71 F CA -1.608 56.362 58.000 -0.050 0.000 0.972 71 F CB 0.390 39.133 39.000 -0.429 0.000 1.295 71 F HN 0.093 nan 8.300 nan 0.000 0.440 72 L N 3.190 124.507 121.223 0.156 0.000 2.397 72 L HA 0.467 4.805 4.340 -0.003 0.000 0.271 72 L C -0.245 176.813 176.870 0.314 0.000 1.148 72 L CA -0.140 54.793 54.840 0.155 0.000 0.825 72 L CB 0.946 43.086 42.059 0.135 0.000 1.117 72 L HN 0.685 nan 8.230 nan 0.000 0.456 73 I N 1.495 122.217 120.570 0.252 0.000 2.412 73 I HA 0.366 4.534 4.170 -0.003 0.000 0.296 73 I C 0.369 176.529 176.117 0.071 0.000 0.987 73 I CA 0.213 61.650 61.300 0.229 0.000 1.180 73 I CB 1.732 39.841 38.000 0.182 0.000 1.340 73 I HN 0.609 nan 8.210 nan 0.000 0.455 74 S N 3.965 119.613 115.700 -0.086 0.000 2.584 74 S HA 0.068 4.536 4.470 -0.003 0.000 0.270 74 S C 0.829 175.273 174.600 -0.261 0.000 1.346 74 S CA -0.094 57.794 58.200 -0.521 0.000 1.018 74 S CB 0.432 63.310 63.200 -0.537 0.000 0.899 74 S HN 0.698 nan 8.310 nan 0.000 0.542 75 D N 1.748 121.981 120.400 -0.278 0.000 2.264 75 D HA -0.096 4.542 4.640 -0.003 0.000 0.208 75 D C 1.491 177.721 176.300 -0.116 0.000 0.966 75 D CA 1.048 54.958 54.000 -0.150 0.000 0.864 75 D CB -0.407 40.314 40.800 -0.132 0.000 0.933 75 D HN 0.772 nan 8.370 nan 0.000 0.499 76 N N 0.144 118.760 118.700 -0.140 0.000 2.515 76 N HA -0.125 4.613 4.740 -0.003 0.000 0.185 76 N C 0.367 175.839 175.510 -0.064 0.000 1.109 76 N CA 0.298 53.294 53.050 -0.090 0.000 0.903 76 N CB -0.371 38.065 38.487 -0.086 0.000 0.969 76 N HN -0.068 nan 8.380 nan 0.000 0.450 77 N N -0.825 117.836 118.700 -0.066 0.000 2.782 77 N HA -0.211 4.527 4.740 -0.003 0.000 0.251 77 N C 0.321 175.817 175.510 -0.023 0.000 1.101 77 N CA 0.871 53.903 53.050 -0.030 0.000 0.764 77 N CB -0.598 37.877 38.487 -0.021 0.000 1.122 77 N HN 0.589 nan 8.380 nan 0.000 0.561 78 R N -0.223 120.255 120.500 -0.037 0.000 2.191 78 R HA 0.127 4.465 4.340 -0.003 0.000 0.187 78 R C -0.451 175.832 176.300 -0.029 0.000 1.078 78 R CA -0.027 56.054 56.100 -0.031 0.000 1.139 78 R CB 0.283 30.566 30.300 -0.029 0.000 1.120 78 R HN 0.055 nan 8.270 nan 0.000 0.536 79 D N 2.149 122.546 120.400 -0.005 0.000 2.345 79 D HA 0.133 4.772 4.640 -0.003 0.000 0.247 79 D C -0.588 175.787 176.300 0.124 0.000 1.108 79 D CA 0.632 54.674 54.000 0.070 0.000 0.894 79 D CB 1.470 42.372 40.800 0.170 0.000 1.203 79 D HN 0.058 nan 8.370 nan 0.000 0.430 80 K N 0.987 121.389 120.400 0.004 0.000 2.318 80 K HA 0.535 4.853 4.320 -0.003 0.000 0.249 80 K C -0.913 175.566 176.600 -0.202 0.000 0.942 80 K CA -1.026 55.164 56.287 -0.162 0.000 0.808 80 K CB 2.334 34.388 32.500 -0.742 0.000 1.189 80 K HN 0.146 nan 8.250 nan 0.000 0.428 81 L N 2.903 124.018 121.223 -0.181 0.000 2.345 81 L HA 0.373 4.712 4.340 -0.003 0.000 0.274 81 L C -1.501 175.287 176.870 -0.136 0.000 0.999 81 L CA -0.350 54.371 54.840 -0.198 0.000 0.849 81 L CB 0.372 42.263 42.059 -0.280 0.000 1.220 81 L HN 0.454 nan 8.230 nan 0.000 0.422 82 Y N 4.278 124.630 120.300 0.086 0.000 2.497 82 Y HA 0.467 5.016 4.550 -0.002 0.000 0.334 82 Y C 0.680 176.643 175.900 0.105 0.000 1.199 82 Y CA 0.353 58.543 58.100 0.150 0.000 1.425 82 Y CB 0.901 39.420 38.460 0.099 0.000 1.291 82 Y HN 0.518 nan 8.280 nan 0.000 0.562 83 V N 0.036 120.108 119.914 0.263 0.000 3.159 83 V HA 0.618 4.737 4.120 -0.003 0.000 0.308 83 V C -1.047 175.142 176.094 0.158 0.000 1.190 83 V CA -1.176 61.215 62.300 0.152 0.000 1.037 83 V CB 2.385 34.236 31.823 0.046 0.000 1.060 83 V HN 0.695 nan 8.190 nan 0.000 0.437 84 N N 1.688 120.450 118.700 0.104 0.000 2.370 84 N HA 0.731 5.470 4.740 -0.003 0.000 0.303 84 N C -0.872 174.611 175.510 -0.044 0.000 1.103 84 N CA -0.337 52.746 53.050 0.056 0.000 0.848 84 N CB 2.132 40.660 38.487 0.069 0.000 1.235 84 N HN 1.004 nan 8.380 nan 0.000 0.496 85 I N -1.471 118.929 120.570 -0.285 0.000 2.509 85 I HA 0.675 4.843 4.170 -0.003 0.000 0.293 85 I C -0.378 175.440 176.117 -0.499 0.000 1.020 85 I CA -0.877 60.136 61.300 -0.478 0.000 1.088 85 I CB 2.273 39.743 38.000 -0.883 0.000 1.267 85 I HN 0.316 nan 8.210 nan 0.000 0.430 86 R N 6.516 126.885 120.500 -0.217 0.000 2.566 86 R HA 0.529 4.868 4.340 -0.003 0.000 0.271 86 R C -3.101 173.182 176.300 -0.028 0.000 1.071 86 R CA -1.435 54.617 56.100 -0.079 0.000 0.915 86 R CB 2.812 33.119 30.300 0.012 0.000 1.228 86 R HN 0.481 nan 8.270 nan 0.000 0.449 87 P HA 0.013 nan 4.420 nan 0.000 0.271 87 P C 0.566 177.967 177.300 0.168 0.000 1.216 87 P CA -0.027 63.107 63.100 0.057 0.000 0.776 87 P CB 1.440 33.149 31.700 0.016 0.000 0.881 88 T N -1.213 113.466 114.554 0.208 0.000 2.962 88 T HA -0.173 4.175 4.350 -0.003 0.000 0.270 88 T C 1.011 175.813 174.700 0.169 0.000 1.088 88 T CA 1.386 63.586 62.100 0.166 0.000 1.127 88 T CB -0.839 68.105 68.868 0.128 0.000 0.883 88 T HN 0.437 nan 8.240 nan 0.000 0.493 89 D N 1.160 121.711 120.400 0.252 0.000 2.349 89 D HA -0.026 4.612 4.640 -0.003 0.000 0.224 89 D C 0.527 176.950 176.300 0.205 0.000 1.029 89 D CA -0.041 54.102 54.000 0.238 0.000 0.879 89 D CB -0.840 40.160 40.800 0.334 0.000 0.906 89 D HN 0.359 nan 8.370 nan 0.000 0.528 90 N N -0.005 118.804 118.700 0.181 0.000 2.741 90 N HA -0.178 4.561 4.740 -0.003 0.000 0.251 90 N C -0.436 175.166 175.510 0.154 0.000 1.112 90 N CA 1.061 54.191 53.050 0.134 0.000 0.750 90 N CB -2.023 36.517 38.487 0.088 0.000 1.119 90 N HN 0.563 nan 8.380 nan 0.000 0.561 91 S N -0.699 115.136 115.700 0.225 0.000 2.589 91 S HA 0.537 5.005 4.470 -0.003 0.000 0.265 91 S C 0.694 175.421 174.600 0.213 0.000 1.342 91 S CA -0.184 58.133 58.200 0.196 0.000 1.005 91 S CB 1.718 65.038 63.200 0.201 0.000 0.909 91 S HN 0.456 nan 8.310 nan 0.000 0.555 92 A N 1.445 124.294 122.820 0.048 0.000 2.309 92 A HA 0.578 4.897 4.320 -0.003 0.000 0.290 92 A C -0.853 176.632 177.584 -0.166 0.000 1.206 92 A CA -0.684 51.351 52.037 -0.003 0.000 0.850 92 A CB -0.385 18.574 19.000 -0.068 0.000 1.118 92 A HN 0.736 nan 8.150 nan 0.000 0.523 93 W N 0.348 121.404 121.300 -0.406 0.000 2.975 93 W HA 0.646 5.305 4.660 -0.002 0.000 0.342 93 W C -0.157 175.921 176.519 -0.735 0.000 1.168 93 W CA -0.154 56.738 57.345 -0.755 0.000 1.141 93 W CB 1.875 30.540 29.460 -1.325 0.000 1.445 93 W HN 0.573 nan 8.180 nan 0.000 0.560 94 T N 0.697 114.724 114.554 -0.878 0.000 2.887 94 T HA 0.571 4.919 4.350 -0.003 0.000 0.288 94 T C -0.718 173.564 174.700 -0.695 0.000 1.021 94 T CA -0.678 60.953 62.100 -0.782 0.000 1.000 94 T CB 1.637 69.902 68.868 -1.006 0.000 1.034 94 T HN 0.159 nan 8.240 nan 0.000 0.467 95 T N 2.663 117.098 114.554 -0.198 0.000 2.795 95 T HA 0.484 4.832 4.350 -0.003 0.000 0.282 95 T C -0.851 173.804 174.700 -0.076 0.000 0.980 95 T CA -0.464 61.659 62.100 0.038 0.000 1.012 95 T CB 0.673 69.655 68.868 0.190 0.000 0.936 95 T HN 0.542 nan 8.240 nan 0.000 0.457 96 D N 3.264 123.619 120.400 -0.075 0.000 2.336 96 D HA 0.175 4.814 4.640 -0.003 0.000 0.248 96 D C -0.030 176.211 176.300 -0.098 0.000 1.326 96 D CA -0.491 53.483 54.000 -0.044 0.000 0.973 96 D CB 0.269 41.076 40.800 0.011 0.000 1.255 96 D HN 0.484 nan 8.370 nan 0.000 0.558 97 N N 3.071 121.690 118.700 -0.135 0.000 2.688 97 N HA -0.233 4.505 4.740 -0.003 0.000 0.258 97 N C 0.956 176.037 175.510 -0.714 0.000 1.016 97 N CA 2.143 55.076 53.050 -0.196 0.000 0.747 97 N CB -0.984 37.509 38.487 0.011 0.000 0.895 97 N HN 0.847 nan 8.380 nan 0.000 0.543 98 G N -2.507 105.630 108.800 -1.105 0.000 2.195 98 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.246 98 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.246 98 G C 0.009 174.621 174.900 -0.481 0.000 0.984 98 G CA 0.187 44.339 45.100 -1.580 0.000 0.633 98 G HN 0.765 nan 8.290 nan 0.000 0.525 99 V N 0.964 120.718 119.914 -0.265 0.000 2.483 99 V HA 0.717 4.836 4.120 -0.003 0.000 0.295 99 V C -0.463 175.721 176.094 0.150 0.000 1.035 99 V CA -0.725 61.519 62.300 -0.094 0.000 0.896 99 V CB 1.657 33.402 31.823 -0.131 0.000 0.986 99 V HN 0.330 nan 8.190 nan 0.000 0.447 100 F N 7.373 127.337 119.950 0.024 0.000 2.382 100 F HA 0.670 5.194 4.527 -0.003 0.000 0.361 100 F C -0.556 175.380 175.800 0.226 0.000 1.109 100 F CA -1.223 56.795 58.000 0.030 0.000 1.031 100 F CB 0.822 39.749 39.000 -0.122 0.000 1.234 100 F HN 0.558 nan 8.300 nan 0.000 0.445 101 Y N 2.855 123.003 120.300 -0.253 0.000 2.524 101 Y HA 0.597 5.145 4.550 -0.003 0.000 0.344 101 Y C -0.788 174.738 175.900 -0.624 0.000 1.012 101 Y CA -1.611 56.325 58.100 -0.273 0.000 1.068 101 Y CB 1.000 39.245 38.460 -0.359 0.000 1.249 101 Y HN 0.459 nan 8.280 nan 0.000 0.468 102 K N 2.025 121.864 120.400 -0.934 0.000 2.322 102 K HA 0.153 4.471 4.320 -0.003 0.000 0.283 102 K C 0.208 176.473 176.600 -0.559 0.000 1.042 102 K CA -0.290 55.101 56.287 -1.493 0.000 0.958 102 K CB 0.579 31.991 32.500 -1.812 0.000 0.984 102 K HN 0.851 nan 8.250 nan 0.000 0.473 103 N N 1.957 120.348 118.700 -0.516 0.000 2.364 103 N HA -0.092 4.647 4.740 -0.003 0.000 0.183 103 N C -0.538 174.898 175.510 -0.123 0.000 1.022 103 N CA 1.105 54.043 53.050 -0.187 0.000 0.883 103 N CB 0.140 38.522 38.487 -0.175 0.000 0.965 103 N HN 0.559 nan 8.380 nan 0.000 0.438 104 D N -0.412 119.861 120.400 -0.212 0.000 2.433 104 D HA 0.198 4.836 4.640 -0.003 0.000 0.236 104 D C 0.201 176.422 176.300 -0.132 0.000 1.026 104 D CA -0.627 53.296 54.000 -0.129 0.000 0.884 104 D CB 2.878 43.613 40.800 -0.108 0.000 1.384 104 D HN -0.149 nan 8.370 nan 0.000 0.477 105 V N -1.412 118.458 119.914 -0.073 0.000 3.237 105 V HA 0.772 4.890 4.120 -0.003 0.000 0.305 105 V C 0.525 176.594 176.094 -0.041 0.000 1.096 105 V CA 0.026 62.291 62.300 -0.059 0.000 1.130 105 V CB 0.586 32.380 31.823 -0.048 0.000 1.048 105 V HN 0.881 nan 8.190 nan 0.000 0.484 106 G N 1.634 110.423 108.800 -0.017 0.000 2.316 106 G HA2 0.133 4.091 3.960 -0.003 0.000 0.468 106 G HA3 0.133 4.091 3.960 -0.003 0.000 0.468 106 G C -0.500 174.447 174.900 0.080 0.000 1.523 106 G CA -0.330 44.786 45.100 0.027 0.000 0.972 106 G HN 1.223 nan 8.290 nan 0.000 0.667 107 S N 0.852 116.606 115.700 0.090 0.000 4.175 107 S HA 0.213 4.681 4.470 -0.003 0.000 0.193 107 S C 0.231 174.945 174.600 0.191 0.000 1.373 107 S CA -0.247 58.026 58.200 0.121 0.000 0.908 107 S CB -0.426 62.815 63.200 0.068 0.000 1.547 107 S HN 0.570 nan 8.310 nan 0.000 0.440 108 W N 2.377 123.706 121.300 0.049 0.000 2.193 108 W HA 0.425 5.085 4.660 0.000 0.000 0.338 108 W C 0.516 177.105 176.519 0.118 0.000 1.310 108 W CA 0.212 57.612 57.345 0.091 0.000 1.243 108 W CB 0.332 29.871 29.460 0.131 0.000 1.165 108 W HN 0.397 nan 8.180 nan 0.000 0.566 109 G N 2.477 110.958 108.800 -0.532 0.000 2.542 109 G HA2 0.733 4.691 3.960 -0.003 0.000 0.311 109 G HA3 0.733 4.691 3.960 -0.003 0.000 0.311 109 G C -0.759 173.297 174.900 -1.407 0.000 1.298 109 G CA -0.118 44.591 45.100 -0.650 0.000 0.973 109 G HN 1.117 nan 8.290 nan 0.000 0.487 110 G N -0.267 107.796 108.800 -1.229 0.000 2.335 110 G HA2 0.431 4.389 3.960 -0.003 0.000 0.291 110 G HA3 0.431 4.389 3.960 -0.003 0.000 0.291 110 G C -1.898 172.750 174.900 -0.420 0.000 1.261 110 G CA -0.698 43.783 45.100 -1.031 0.000 0.871 110 G HN 0.655 nan 8.290 nan 0.000 0.491 111 I N 1.112 121.634 120.570 -0.080 0.000 2.466 111 I HA 0.402 4.571 4.170 -0.003 0.000 0.289 111 I C -0.595 175.614 176.117 0.154 0.000 1.026 111 I CA -0.721 60.599 61.300 0.034 0.000 1.078 111 I CB 1.589 39.590 38.000 0.003 0.000 1.249 111 I HN 0.273 nan 8.210 nan 0.000 0.429 112 I N 5.280 125.899 120.570 0.081 0.000 2.291 112 I HA 0.270 4.438 4.170 -0.003 0.000 0.290 112 I C 0.957 177.000 176.117 -0.123 0.000 1.050 112 I CA -0.066 61.208 61.300 -0.043 0.000 1.245 112 I CB 0.906 38.816 38.000 -0.150 0.000 1.405 112 I HN 0.564 nan 8.210 nan 0.000 0.478 113 G N 7.382 116.122 108.800 -0.100 0.000 2.415 113 G HA2 0.494 4.452 3.960 -0.003 0.000 0.269 113 G HA3 0.494 4.452 3.960 -0.003 0.000 0.269 113 G C -0.210 174.404 174.900 -0.477 0.000 1.209 113 G CA -0.388 44.533 45.100 -0.297 0.000 0.835 113 G HN 0.382 nan 8.290 nan 0.000 0.534 114 I N 1.652 121.847 120.570 -0.625 0.000 2.354 114 I HA 0.383 4.551 4.170 -0.003 0.000 0.292 114 I C -0.830 174.893 176.117 -0.657 0.000 0.989 114 I CA -1.345 59.672 61.300 -0.472 0.000 1.188 114 I CB 0.697 38.519 38.000 -0.297 0.000 1.342 114 I HN 0.365 nan 8.210 nan 0.000 0.457 115 Y N 3.982 124.227 120.300 -0.091 0.000 2.499 115 Y HA 0.459 5.009 4.550 0.000 0.000 0.347 115 Y C 0.247 176.127 175.900 -0.033 0.000 0.987 115 Y CA -1.191 56.875 58.100 -0.056 0.000 1.044 115 Y CB 1.670 40.099 38.460 -0.052 0.000 1.245 115 Y HN 0.183 nan 8.280 nan 0.000 0.461 116 V N 2.224 122.209 119.914 0.119 0.000 2.599 116 V HA -0.058 4.061 4.120 -0.003 0.000 0.300 116 V C -0.104 176.050 176.094 0.101 0.000 1.034 116 V CA 0.340 62.687 62.300 0.079 0.000 1.115 116 V CB 0.453 32.302 31.823 0.043 0.000 0.934 116 V HN 0.693 nan 8.190 nan 0.000 0.485 117 D N 4.227 124.695 120.400 0.114 0.000 2.485 117 D HA 0.516 5.154 4.640 -0.003 0.000 0.229 117 D C 0.250 176.600 176.300 0.083 0.000 1.101 117 D CA 0.896 54.959 54.000 0.105 0.000 0.906 117 D CB 0.336 41.224 40.800 0.146 0.000 1.019 117 D HN 1.020 nan 8.370 nan 0.000 0.516 118 G N 2.933 111.761 108.800 0.047 0.000 2.785 118 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.686 118 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.686 118 G C -0.313 174.605 174.900 0.030 0.000 1.155 118 G CA -0.634 44.481 45.100 0.026 0.000 0.760 118 G HN 0.624 nan 8.290 nan 0.000 0.624 119 Q N 0.422 120.231 119.800 0.015 0.000 2.269 119 Q HA 0.303 4.642 4.340 -0.003 0.000 0.300 119 Q C 0.552 176.560 176.000 0.014 0.000 1.070 119 Q CA 0.895 56.705 55.803 0.011 0.000 0.957 119 Q CB 0.145 28.885 28.738 0.004 0.000 1.131 119 Q HN 0.546 nan 8.270 nan 0.000 0.377 120 Q N 2.624 122.429 119.800 0.008 0.000 2.563 120 Q HA 0.094 4.432 4.340 -0.003 0.000 0.367 120 Q C 0.164 176.152 176.000 -0.019 0.000 0.845 120 Q CA 0.117 55.921 55.803 0.002 0.000 1.077 120 Q CB 0.935 29.678 28.738 0.008 0.000 1.409 120 Q HN 0.884 nan 8.270 nan 0.000 0.396 121 T N -2.740 111.807 114.554 -0.012 0.000 3.118 121 T HA -0.085 4.264 4.350 -0.003 0.000 0.260 121 T C 1.228 175.921 174.700 -0.011 0.000 1.139 121 T CA 0.889 62.980 62.100 -0.014 0.000 1.085 121 T CB -0.116 68.748 68.868 -0.008 0.000 0.934 121 T HN 0.314 nan 8.240 nan 0.000 0.518 122 N N 0.629 119.325 118.700 -0.007 0.000 2.336 122 N HA 0.011 4.749 4.740 -0.003 0.000 0.189 122 N C -0.163 175.348 175.510 0.002 0.000 1.113 122 N CA -0.120 52.930 53.050 0.000 0.000 0.858 122 N CB -0.785 37.706 38.487 0.005 0.000 0.970 122 N HN 0.170 nan 8.380 nan 0.000 0.471 123 T N 3.570 118.112 114.554 -0.020 0.000 2.849 123 T HA 0.054 4.402 4.350 -0.003 0.000 0.289 123 T C -2.426 172.289 174.700 0.025 0.000 1.010 123 T CA -0.232 61.847 62.100 -0.035 0.000 1.161 123 T CB 0.453 69.221 68.868 -0.167 0.000 0.989 123 T HN 0.210 nan 8.240 nan 0.000 0.523 124 P HA 0.230 nan 4.420 nan 0.000 0.271 124 P C -2.357 175.058 177.300 0.192 0.000 1.216 124 P CA -1.421 61.752 63.100 0.121 0.000 0.771 124 P CB -0.123 31.651 31.700 0.123 0.000 0.864 125 P HA 0.281 nan 4.420 nan 0.000 0.266 125 P C 0.310 177.708 177.300 0.163 0.000 1.195 125 P CA 0.791 63.974 63.100 0.139 0.000 0.768 125 P CB 0.386 32.127 31.700 0.070 0.000 0.838 126 G N 1.599 110.518 108.800 0.199 0.000 2.327 126 G HA2 0.102 4.060 3.960 -0.003 0.000 0.291 126 G HA3 0.102 4.060 3.960 -0.003 0.000 0.291 126 G C -1.831 173.080 174.900 0.018 0.000 1.290 126 G CA -0.688 44.423 45.100 0.019 0.000 0.857 126 G HN 0.418 nan 8.290 nan 0.000 0.520 127 N N 0.087 118.670 118.700 -0.195 0.000 2.392 127 N HA 0.568 5.306 4.740 -0.003 0.000 0.283 127 N C -1.568 173.782 175.510 -0.265 0.000 1.003 127 N CA -0.079 52.914 53.050 -0.094 0.000 0.892 127 N CB 1.819 40.269 38.487 -0.062 0.000 1.193 127 N HN 0.403 nan 8.380 nan 0.000 0.487 128 Y N -0.041 120.253 120.300 -0.010 0.000 2.429 128 Y HA 0.408 4.955 4.550 -0.005 0.000 0.342 128 Y C 0.771 176.664 175.900 -0.012 0.000 1.004 128 Y CA -0.712 57.383 58.100 -0.007 0.000 1.075 128 Y CB 2.092 40.547 38.460 -0.009 0.000 1.214 128 Y HN 0.374 nan 8.280 nan 0.000 0.455 129 T N 0.835 115.458 114.554 0.116 0.000 2.909 129 T HA 0.686 5.035 4.350 -0.003 0.000 0.299 129 T C -1.792 172.932 174.700 0.040 0.000 1.073 129 T CA -0.817 61.316 62.100 0.056 0.000 0.999 129 T CB 1.770 70.649 68.868 0.019 0.000 1.098 129 T HN 0.485 nan 8.240 nan 0.000 0.477 130 L N 1.677 122.902 121.223 0.003 0.000 2.381 130 L HA 0.754 5.093 4.340 -0.003 0.000 0.274 130 L C -0.805 176.044 176.870 -0.036 0.000 0.988 130 L CA -0.085 54.737 54.840 -0.030 0.000 0.824 130 L CB 2.174 44.196 42.059 -0.063 0.000 1.263 130 L HN 0.938 nan 8.230 nan 0.000 0.410 131 T N 6.379 120.916 114.554 -0.028 0.000 2.779 131 T HA 0.686 5.034 4.350 -0.003 0.000 0.280 131 T C -0.505 174.183 174.700 -0.020 0.000 0.987 131 T CA -0.251 61.839 62.100 -0.015 0.000 0.966 131 T CB 0.888 69.758 68.868 0.003 0.000 0.933 131 T HN 0.478 nan 8.240 nan 0.000 0.442 132 L N 2.629 123.839 121.223 -0.022 0.000 2.365 132 L HA 0.614 4.952 4.340 -0.003 0.000 0.273 132 L C 0.072 176.962 176.870 0.033 0.000 1.000 132 L CA -0.814 54.012 54.840 -0.023 0.000 0.819 132 L CB 2.276 44.298 42.059 -0.061 0.000 1.284 132 L HN 0.543 nan 8.230 nan 0.000 0.418 133 T N 1.041 115.630 114.554 0.058 0.000 2.829 133 T HA 0.503 4.851 4.350 -0.003 0.000 0.280 133 T C 0.244 175.108 174.700 0.275 0.000 0.999 133 T CA -0.554 61.636 62.100 0.150 0.000 0.983 133 T CB 1.776 70.746 68.868 0.170 0.000 0.968 133 T HN 0.716 nan 8.240 nan 0.000 0.446 134 G N 0.775 109.739 108.800 0.273 0.000 2.467 134 G HA2 0.620 4.578 3.960 -0.003 0.000 0.257 134 G HA3 0.620 4.578 3.960 -0.003 0.000 0.257 134 G C 0.108 175.222 174.900 0.356 0.000 1.227 134 G CA -0.035 45.259 45.100 0.323 0.000 0.835 134 G HN 1.011 nan 8.290 nan 0.000 0.556 135 G N -0.224 108.776 108.800 0.334 0.000 2.428 135 G HA2 0.621 4.579 3.960 -0.003 0.000 0.305 135 G HA3 0.621 4.579 3.960 -0.003 0.000 0.305 135 G C -1.563 173.381 174.900 0.073 0.000 1.260 135 G CA -0.301 44.741 45.100 -0.096 0.000 0.853 135 G HN 1.298 nan 8.290 nan 0.000 0.480 136 Y N -2.771 117.402 120.300 -0.211 0.000 2.609 136 Y HA 0.841 5.389 4.550 -0.004 0.000 0.342 136 Y C -1.273 174.658 175.900 0.053 0.000 1.058 136 Y CA -2.020 56.080 58.100 -0.000 0.000 1.055 136 Y CB 1.703 40.148 38.460 -0.026 0.000 1.292 136 Y HN 0.688 nan 8.280 nan 0.000 0.476 137 W N 1.688 123.066 121.300 0.130 0.000 2.647 137 W HA 0.836 5.494 4.660 -0.003 0.000 0.353 137 W C -1.222 175.269 176.519 -0.047 0.000 1.080 137 W CA -0.740 56.587 57.345 -0.030 0.000 1.208 137 W CB 2.167 31.490 29.460 -0.227 0.000 1.396 137 W HN 0.945 nan 8.180 nan 0.000 0.573 138 A N 3.553 125.908 122.820 -0.774 0.000 2.577 138 A HA 0.462 4.781 4.320 -0.003 0.000 0.297 138 A C -0.622 176.276 177.584 -1.142 0.000 1.060 138 A CA -0.944 50.682 52.037 -0.686 0.000 0.697 138 A CB 0.961 19.770 19.000 -0.318 0.000 1.281 138 A HN 0.626 nan 8.150 nan 0.000 0.402 139 K N 0.000 119.894 120.400 -0.843 0.000 2.780 139 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 139 K CA 0.000 56.031 56.287 -0.426 0.000 0.838 139 K CB 0.000 32.334 32.500 -0.276 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543