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 2b4c_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVLTQSPGT LSLSAGERAT LScRASSVSS GSLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASTRATGIPD RFSGSGSGTD FTLTIGRLEP EDLAVYYcQQ YGTSPYTFGQ DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSRD STYSLGSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.400 56.400 0.001 0.000 0.976 1 E CB 0.000 29.703 29.700 0.004 0.000 0.812 2 L N 5.381 126.607 121.223 0.004 0.000 2.372 2 L HA 0.734 5.074 4.340 0.000 0.000 0.273 2 L C -0.962 175.912 176.870 0.007 0.000 0.989 2 L CA -0.934 53.907 54.840 0.002 0.000 0.841 2 L CB 1.249 43.302 42.059 -0.009 0.000 1.225 2 L HN 0.535 nan 8.230 nan 0.000 0.414 3 V N 2.494 122.416 119.914 0.013 0.000 2.612 3 V HA 0.657 4.777 4.120 0.000 0.000 0.301 3 V C -0.429 175.675 176.094 0.017 0.000 1.046 3 V CA -0.714 61.600 62.300 0.023 0.000 0.946 3 V CB 1.678 33.520 31.823 0.032 0.000 1.003 3 V HN 0.608 nan 8.190 nan 0.000 0.459 4 L N 3.241 124.478 121.223 0.024 0.000 2.362 4 L HA 0.826 5.166 4.340 0.000 0.000 0.271 4 L C 0.251 177.149 176.870 0.046 0.000 1.002 4 L CA -0.228 54.620 54.840 0.014 0.000 0.818 4 L CB 2.497 44.537 42.059 -0.031 0.000 1.298 4 L HN 1.015 nan 8.230 nan 0.000 0.420 5 T N -1.106 113.478 114.554 0.051 0.000 2.861 5 T HA 0.663 5.013 4.350 0.000 0.000 0.287 5 T C -0.616 174.135 174.700 0.084 0.000 1.003 5 T CA -0.897 61.243 62.100 0.067 0.000 0.977 5 T CB 1.654 70.559 68.868 0.062 0.000 0.996 5 T HN 0.513 nan 8.240 nan 0.000 0.448 6 Q N 1.287 121.144 119.800 0.095 0.000 2.312 6 Q HA 0.664 5.004 4.340 0.000 0.000 0.263 6 Q C -0.931 175.132 176.000 0.104 0.000 0.995 6 Q CA -0.741 55.137 55.803 0.125 0.000 0.853 6 Q CB 2.057 30.880 28.738 0.142 0.000 1.300 6 Q HN 0.773 nan 8.270 nan 0.000 0.448 7 S N 3.365 119.132 115.700 0.113 0.000 2.521 7 S HA 0.580 5.050 4.470 0.000 0.000 0.295 7 S C -2.371 172.271 174.600 0.070 0.000 1.098 7 S CA -1.068 57.180 58.200 0.080 0.000 0.999 7 S CB 1.625 64.867 63.200 0.070 0.000 1.034 7 S HN 0.487 nan 8.310 nan 0.000 0.483 8 P HA 0.327 nan 4.420 nan 0.000 0.302 8 P C 0.663 177.992 177.300 0.048 0.000 1.307 8 P CA -0.378 62.748 63.100 0.044 0.000 0.754 8 P CB 0.539 32.258 31.700 0.032 0.000 1.298 9 G N -1.230 107.595 108.800 0.043 0.000 2.492 9 G HA2 0.091 4.051 3.960 0.000 0.000 0.214 9 G HA3 0.091 4.051 3.960 0.000 0.000 0.214 9 G C -0.060 174.865 174.900 0.042 0.000 1.147 9 G CA 0.561 45.686 45.100 0.042 0.000 0.809 9 G HN 0.554 nan 8.290 nan 0.000 0.533 10 T N -0.135 114.444 114.554 0.042 0.000 2.993 10 T HA 0.522 4.872 4.350 0.000 0.000 0.312 10 T C -1.842 172.885 174.700 0.045 0.000 1.115 10 T CA -0.395 61.734 62.100 0.049 0.000 1.027 10 T CB 2.550 71.447 68.868 0.049 0.000 1.116 10 T HN 0.053 nan 8.240 nan 0.000 0.464 11 L N 3.407 124.660 121.223 0.050 0.000 2.406 11 L HA 0.673 5.013 4.340 0.000 0.000 0.272 11 L C -0.481 176.421 176.870 0.054 0.000 0.980 11 L CA -0.268 54.596 54.840 0.039 0.000 0.831 11 L CB 1.866 43.935 42.059 0.016 0.000 1.253 11 L HN 0.760 nan 8.230 nan 0.000 0.406 12 S N 4.971 120.707 115.700 0.059 0.000 2.532 12 S HA 0.815 5.285 4.470 0.000 0.000 0.318 12 S C -0.706 173.934 174.600 0.066 0.000 1.083 12 S CA -0.676 57.573 58.200 0.082 0.000 1.131 12 S CB 0.860 64.124 63.200 0.106 0.000 0.973 12 S HN 0.369 nan 8.310 nan 0.000 0.468 13 L N 1.939 123.193 121.223 0.052 0.000 2.301 13 L HA 0.677 5.017 4.340 0.000 0.000 0.264 13 L C 0.590 177.474 176.870 0.024 0.000 1.016 13 L CA -0.269 54.587 54.840 0.027 0.000 0.821 13 L CB 1.970 44.028 42.059 -0.001 0.000 1.346 13 L HN 0.707 nan 8.230 nan 0.000 0.429 14 S N -0.208 115.493 115.700 0.002 0.000 2.686 14 S HA 0.779 5.249 4.470 0.000 0.000 0.270 14 S C -0.288 174.298 174.600 -0.023 0.000 1.194 14 S CA -0.332 57.858 58.200 -0.016 0.000 0.990 14 S CB 1.209 64.392 63.200 -0.029 0.000 1.029 14 S HN 0.728 nan 8.310 nan 0.000 0.560 15 A N -0.486 122.316 122.820 -0.031 0.000 2.316 15 A HA 0.637 4.957 4.320 0.000 0.000 0.284 15 A C 1.268 178.830 177.584 -0.037 0.000 1.115 15 A CA 0.140 52.158 52.037 -0.032 0.000 0.812 15 A CB -0.470 18.513 19.000 -0.029 0.000 1.064 15 A HN 1.546 nan 8.150 nan 0.000 0.489 16 G N 0.773 109.547 108.800 -0.043 0.000 2.345 16 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 16 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 16 G C 0.311 175.179 174.900 -0.054 0.000 1.058 16 G CA 0.408 45.481 45.100 -0.046 0.000 0.632 16 G HN 1.230 nan 8.290 nan 0.000 0.508 17 E N 1.160 121.328 120.200 -0.053 0.000 2.385 17 E HA 0.671 5.021 4.350 0.000 0.000 0.254 17 E C 0.190 176.743 176.600 -0.079 0.000 1.228 17 E CA -0.795 55.570 56.400 -0.058 0.000 0.956 17 E CB 0.959 30.632 29.700 -0.046 0.000 1.116 17 E HN 0.482 nan 8.360 nan 0.000 0.507 18 R N -0.575 119.876 120.500 -0.082 0.000 2.573 18 R HA 0.631 4.971 4.340 0.000 0.000 0.272 18 R C -0.815 175.422 176.300 -0.105 0.000 1.009 18 R CA -0.724 55.311 56.100 -0.108 0.000 1.059 18 R CB 1.718 31.956 30.300 -0.102 0.000 1.112 18 R HN 0.646 nan 8.270 nan 0.000 0.517 19 A N 0.803 123.541 122.820 -0.137 0.000 2.386 19 A HA 0.587 4.907 4.320 0.000 0.000 0.311 19 A C -0.896 176.596 177.584 -0.154 0.000 1.068 19 A CA -0.621 51.335 52.037 -0.135 0.000 0.743 19 A CB 1.851 20.758 19.000 -0.155 0.000 1.258 19 A HN 0.590 nan 8.150 nan 0.000 0.429 20 T N 2.469 116.947 114.554 -0.127 0.000 2.812 20 T HA 0.630 4.980 4.350 0.000 0.000 0.282 20 T C -0.509 174.116 174.700 -0.124 0.000 0.990 20 T CA -0.189 61.836 62.100 -0.125 0.000 0.960 20 T CB 0.654 69.475 68.868 -0.079 0.000 0.948 20 T HN 0.481 nan 8.240 nan 0.000 0.438 21 L N 1.804 122.928 121.223 -0.166 0.000 2.341 21 L HA 0.790 5.130 4.340 0.000 0.000 0.267 21 L C -0.132 176.728 176.870 -0.017 0.000 1.009 21 L CA -0.884 53.881 54.840 -0.126 0.000 0.819 21 L CB 2.302 44.194 42.059 -0.279 0.000 1.323 21 L HN 0.586 nan 8.230 nan 0.000 0.425 22 S N 0.124 115.903 115.700 0.132 0.000 2.541 22 S HA 0.452 4.922 4.470 0.000 0.000 0.280 22 S C -1.436 173.380 174.600 0.360 0.000 1.112 22 S CA -0.538 57.805 58.200 0.237 0.000 0.925 22 S CB 2.088 65.373 63.200 0.142 0.000 1.067 22 S HN 0.656 nan 8.310 nan 0.000 0.479 23 c N 3.381 122.228 118.600 0.412 0.000 2.356 23 c HA 0.661 5.231 4.570 0.000 0.000 0.324 23 c C -0.600 173.615 174.090 0.209 0.000 1.167 23 c CA -0.619 55.870 56.329 0.266 0.000 1.420 23 c CB -0.648 41.924 42.510 0.104 0.000 2.036 23 c HN 0.934 nan 8.230 nan 0.000 0.435 24 R N 3.492 124.076 120.500 0.140 0.000 2.368 24 R HA 0.732 5.072 4.340 0.000 0.000 0.302 24 R C 0.000 176.347 176.300 0.078 0.000 1.002 24 R CA 0.193 56.367 56.100 0.124 0.000 0.929 24 R CB 1.278 31.636 30.300 0.097 0.000 1.073 24 R HN 0.849 nan 8.270 nan 0.000 0.464 25 A N 0.963 123.836 122.820 0.088 0.000 2.320 25 A HA 0.363 4.683 4.320 0.000 0.000 0.334 25 A C 0.790 178.400 177.584 0.043 0.000 1.147 25 A CA -0.537 51.524 52.037 0.040 0.000 0.820 25 A CB 1.635 20.653 19.000 0.029 0.000 1.218 25 A HN 0.686 nan 8.150 nan 0.000 0.482 26 S N 0.476 116.191 115.700 0.024 0.000 2.481 26 S HA 0.019 4.489 4.470 0.000 0.000 0.231 26 S C 0.712 175.328 174.600 0.025 0.000 0.996 26 S CA 1.019 59.234 58.200 0.025 0.000 0.942 26 S CB -0.284 62.926 63.200 0.018 0.000 0.768 26 S HN 0.689 nan 8.310 nan 0.000 0.520 27 S N 2.118 117.838 115.700 0.033 0.000 2.457 27 S HA 0.457 4.927 4.470 0.000 0.000 0.289 27 S C -0.223 174.394 174.600 0.028 0.000 1.163 27 S CA -0.736 57.493 58.200 0.049 0.000 1.078 27 S CB 1.589 64.811 63.200 0.037 0.000 0.987 27 S HN 0.394 nan 8.310 nan 0.000 0.482 28 V N 2.102 122.040 119.914 0.039 0.000 2.614 28 V HA 0.391 4.511 4.120 0.000 0.000 0.291 28 V C 0.449 176.529 176.094 -0.023 0.000 1.049 28 V CA -0.677 61.607 62.300 -0.027 0.000 1.038 28 V CB 0.598 32.362 31.823 -0.097 0.000 0.980 28 V HN 0.727 nan 8.190 nan 0.000 0.481 29 S N 3.493 119.163 115.700 -0.050 0.000 2.533 29 S HA 0.232 4.702 4.470 0.000 0.000 0.282 29 S C 1.105 175.669 174.600 -0.060 0.000 1.304 29 S CA 0.610 58.787 58.200 -0.039 0.000 1.063 29 S CB 0.601 63.784 63.200 -0.029 0.000 0.881 29 S HN 1.654 nan 8.310 nan 0.000 0.493 30 S N 2.620 118.302 115.700 -0.029 0.000 3.143 30 S HA -0.218 4.252 4.470 0.000 0.000 0.291 30 S C 0.841 175.423 174.600 -0.031 0.000 1.294 30 S CA 1.574 59.759 58.200 -0.026 0.000 1.115 30 S CB -1.709 61.473 63.200 -0.029 0.000 1.318 30 S HN 2.380 nan 8.310 nan 0.000 0.685 31 G N 0.470 109.257 108.800 -0.021 0.000 2.351 31 G HA2 -0.164 3.796 3.960 0.000 0.000 0.297 31 G HA3 -0.164 3.796 3.960 0.000 0.000 0.297 31 G C -0.202 174.664 174.900 -0.057 0.000 1.054 31 G CA 0.690 45.810 45.100 0.034 0.000 1.123 31 G HN 2.073 nan 8.290 nan 0.000 0.512 32 S N 0.434 115.971 115.700 -0.272 0.000 2.566 32 S HA 0.793 5.263 4.470 0.000 0.000 0.324 32 S C -0.250 173.913 174.600 -0.727 0.000 1.081 32 S CA -1.068 56.748 58.200 -0.639 0.000 1.105 32 S CB 2.567 65.031 63.200 -1.228 0.000 0.981 32 S HN 1.006 nan 8.310 nan 0.000 0.464 33 L N 2.649 123.669 121.223 -0.339 0.000 2.388 33 L HA 0.904 5.244 4.340 0.000 0.000 0.264 33 L C -1.046 175.815 176.870 -0.014 0.000 0.998 33 L CA -0.547 54.106 54.840 -0.312 0.000 0.817 33 L CB 1.937 43.639 42.059 -0.595 0.000 1.338 33 L HN 0.943 nan 8.230 nan 0.000 0.414 34 A N 3.277 125.994 122.820 -0.171 0.000 2.386 34 A HA 0.713 5.033 4.320 0.000 0.000 0.311 34 A C -2.066 175.201 177.584 -0.529 0.000 1.068 34 A CA -0.465 51.428 52.037 -0.241 0.000 0.743 34 A CB 1.014 19.829 19.000 -0.309 0.000 1.258 34 A HN 0.727 nan 8.150 nan 0.000 0.429 35 W N 0.465 121.572 121.300 -0.322 0.000 2.606 35 W HA 0.682 5.342 4.660 0.000 0.000 0.332 35 W C -1.090 175.204 176.519 -0.376 0.000 1.052 35 W CA 0.095 57.323 57.345 -0.194 0.000 1.223 35 W CB 1.671 31.125 29.460 -0.010 0.000 1.383 35 W HN 0.611 nan 8.180 nan 0.000 0.524 36 Y N 1.219 121.802 120.300 0.471 0.000 2.512 36 Y HA 0.326 4.876 4.550 0.000 0.000 0.348 36 Y C -0.213 175.813 175.900 0.210 0.000 0.990 36 Y CA -1.486 56.789 58.100 0.291 0.000 1.033 36 Y CB 2.175 40.795 38.460 0.266 0.000 1.259 36 Y HN 0.254 nan 8.280 nan 0.000 0.461 37 Q N 2.988 122.892 119.800 0.172 0.000 2.331 37 Q HA 0.352 4.692 4.340 0.000 0.000 0.267 37 Q C -1.523 174.405 176.000 -0.120 0.000 1.006 37 Q CA -0.752 54.915 55.803 -0.227 0.000 0.818 37 Q CB 1.788 30.374 28.738 -0.252 0.000 1.276 37 Q HN 0.841 nan 8.270 nan 0.000 0.450 38 Q N 4.440 124.139 119.800 -0.168 0.000 2.397 38 Q HA 0.302 4.642 4.340 0.000 0.000 0.260 38 Q C -1.185 174.773 176.000 -0.070 0.000 1.002 38 Q CA -0.403 55.365 55.803 -0.057 0.000 0.716 38 Q CB 1.184 29.949 28.738 0.046 0.000 1.258 38 Q HN 0.522 nan 8.270 nan 0.000 0.477 39 K N 3.064 123.427 120.400 -0.061 0.000 2.230 39 K HA 0.246 4.566 4.320 0.000 0.000 0.253 39 K C -2.385 174.204 176.600 -0.019 0.000 1.008 39 K CA -1.535 54.730 56.287 -0.036 0.000 0.910 39 K CB 0.159 32.645 32.500 -0.024 0.000 0.994 39 K HN 0.409 nan 8.250 nan 0.000 0.495 40 P HA -0.093 nan 4.420 nan 0.000 0.260 40 P C 0.051 177.344 177.300 -0.012 0.000 1.172 40 P CA 0.974 64.070 63.100 -0.006 0.000 0.760 40 P CB 0.219 31.912 31.700 -0.012 0.000 0.773 41 G N 1.837 110.631 108.800 -0.010 0.000 2.305 41 G HA2 -0.266 3.694 3.960 0.000 0.000 0.287 41 G HA3 -0.266 3.694 3.960 0.000 0.000 0.287 41 G C -0.039 174.846 174.900 -0.026 0.000 1.036 41 G CA -0.039 45.051 45.100 -0.017 0.000 0.887 41 G HN 0.577 nan 8.290 nan 0.000 0.505 42 Q N -1.540 118.242 119.800 -0.031 0.000 2.882 42 Q HA 0.768 5.108 4.340 0.000 0.000 0.315 42 Q C -0.091 175.876 176.000 -0.055 0.000 1.004 42 Q CA -0.507 55.273 55.803 -0.039 0.000 0.777 42 Q CB 1.779 30.497 28.738 -0.033 0.000 1.506 42 Q HN 0.787 nan 8.270 nan 0.000 0.489 43 A N 1.171 123.954 122.820 -0.061 0.000 2.306 43 A HA 0.663 4.983 4.320 0.000 0.000 0.314 43 A C -2.403 175.130 177.584 -0.085 0.000 1.164 43 A CA -1.308 50.677 52.037 -0.086 0.000 0.822 43 A CB 0.062 19.013 19.000 -0.081 0.000 1.130 43 A HN 0.319 nan 8.150 nan 0.000 0.496 44 P HA 0.171 nan 4.420 nan 0.000 0.267 44 P C -0.412 176.870 177.300 -0.030 0.000 1.201 44 P CA 0.166 63.200 63.100 -0.109 0.000 0.775 44 P CB 0.363 31.888 31.700 -0.292 0.000 0.854 45 R N 2.403 122.954 120.500 0.085 0.000 2.621 45 R HA 0.437 4.777 4.340 0.000 0.000 0.292 45 R C -1.123 175.354 176.300 0.295 0.000 0.969 45 R CA -1.110 55.063 56.100 0.121 0.000 0.887 45 R CB 0.827 31.147 30.300 0.033 0.000 1.180 45 R HN 0.328 nan 8.270 nan 0.000 0.450 46 L N 4.856 126.242 121.223 0.272 0.000 2.477 46 L HA 0.065 4.405 4.340 0.000 0.000 0.272 46 L C -0.013 176.893 176.870 0.059 0.000 1.157 46 L CA 0.335 55.291 54.840 0.192 0.000 0.889 46 L CB 0.817 42.950 42.059 0.124 0.000 1.158 46 L HN 0.813 nan 8.230 nan 0.000 0.473 47 L N 5.830 127.059 121.223 0.010 0.000 2.276 47 L HA 0.436 4.776 4.340 0.000 0.000 0.194 47 L C 0.233 177.133 176.870 0.051 0.000 1.099 47 L CA 0.950 55.774 54.840 -0.027 0.000 0.800 47 L CB 0.182 42.222 42.059 -0.030 0.000 0.994 47 L HN 0.530 nan 8.230 nan 0.000 0.475 48 I N -0.817 119.829 120.570 0.126 0.000 2.607 48 I HA 0.221 4.391 4.170 0.000 0.000 0.290 48 I C -1.417 174.823 176.117 0.205 0.000 1.129 48 I CA -0.935 60.464 61.300 0.165 0.000 1.042 48 I CB 2.071 40.169 38.000 0.164 0.000 1.242 48 I HN 0.074 nan 8.210 nan 0.000 0.421 49 Y N 2.918 123.253 120.300 0.058 0.000 2.567 49 Y HA 0.785 5.335 4.550 0.000 0.000 0.333 49 Y C 0.980 176.965 175.900 0.141 0.000 1.106 49 Y CA -1.256 56.882 58.100 0.063 0.000 1.157 49 Y CB 1.013 39.465 38.460 -0.014 0.000 1.277 49 Y HN 0.746 nan 8.280 nan 0.000 0.490 50 G N 0.236 109.215 108.800 0.299 0.000 2.187 50 G HA2 -0.011 3.949 3.960 0.000 0.000 0.261 50 G HA3 -0.011 3.949 3.960 0.000 0.000 0.261 50 G C 1.024 175.976 174.900 0.087 0.000 1.000 50 G CA 1.441 46.630 45.100 0.148 0.000 0.718 50 G HN 2.275 nan 8.290 nan 0.000 0.519 51 A N -2.745 120.168 122.820 0.155 0.000 4.320 51 A HA -0.166 4.154 4.320 0.000 0.000 0.253 51 A C 2.515 180.204 177.584 0.175 0.000 0.699 51 A CA 3.532 55.730 52.037 0.269 0.000 1.188 51 A CB -1.857 17.374 19.000 0.386 0.000 1.126 51 A HN 2.445 nan 8.150 nan 0.000 0.699 52 S N -1.882 113.842 115.700 0.040 0.000 2.830 52 S HA 0.294 4.764 4.470 0.000 0.000 0.249 52 S C 0.815 175.352 174.600 -0.106 0.000 1.084 52 S CA 1.157 59.350 58.200 -0.013 0.000 0.852 52 S CB -0.843 62.345 63.200 -0.020 0.000 0.802 52 S HN 1.790 nan 8.310 nan 0.000 0.481 53 T N 2.012 116.408 114.554 -0.264 0.000 2.902 53 T HA 0.314 4.664 4.350 0.000 0.000 0.301 53 T C -0.166 174.281 174.700 -0.421 0.000 1.012 53 T CA -0.393 61.441 62.100 -0.442 0.000 1.151 53 T CB 0.545 68.899 68.868 -0.857 0.000 0.946 53 T HN 0.452 nan 8.240 nan 0.000 0.542 54 R N 1.636 122.036 120.500 -0.168 0.000 2.297 54 R HA 0.569 4.909 4.340 0.000 0.000 0.308 54 R C 0.190 176.570 176.300 0.135 0.000 1.029 54 R CA -0.638 55.460 56.100 -0.004 0.000 0.929 54 R CB 0.596 30.917 30.300 0.035 0.000 1.046 54 R HN 0.905 nan 8.270 nan 0.000 0.461 55 A N 2.828 125.777 122.820 0.214 0.000 2.386 55 A HA 0.137 4.457 4.320 0.000 0.000 0.248 55 A C 0.124 177.788 177.584 0.133 0.000 1.082 55 A CA -0.127 52.057 52.037 0.245 0.000 0.789 55 A CB 0.766 19.870 19.000 0.174 0.000 1.025 55 A HN 0.761 nan 8.150 nan 0.000 0.490 56 T N 0.213 114.830 114.554 0.106 0.000 2.916 56 T HA 0.438 4.788 4.350 0.000 0.000 0.303 56 T C 1.465 176.197 174.700 0.054 0.000 1.025 56 T CA 1.577 63.719 62.100 0.070 0.000 1.142 56 T CB 0.010 68.909 68.868 0.051 0.000 0.947 56 T HN 2.290 nan 8.240 nan 0.000 0.544 57 G N 4.314 113.146 108.800 0.053 0.000 2.284 57 G HA2 -0.190 3.770 3.960 0.000 0.000 0.230 57 G HA3 -0.190 3.770 3.960 0.000 0.000 0.230 57 G C 0.217 175.154 174.900 0.061 0.000 1.021 57 G CA -0.030 45.098 45.100 0.048 0.000 0.619 57 G HN 0.752 nan 8.290 nan 0.000 0.510 58 I N 3.185 123.794 120.570 0.065 0.000 2.452 58 I HA 0.273 4.443 4.170 0.000 0.000 0.287 58 I C -1.391 174.817 176.117 0.151 0.000 1.079 58 I CA -2.282 59.069 61.300 0.086 0.000 1.387 58 I CB 0.089 38.115 38.000 0.044 0.000 1.404 58 I HN -0.034 nan 8.210 nan 0.000 0.522 59 P HA 0.040 nan 4.420 nan 0.000 0.271 59 P C 0.151 177.552 177.300 0.168 0.000 1.238 59 P CA -0.064 63.147 63.100 0.186 0.000 0.794 59 P CB 0.610 32.429 31.700 0.199 0.000 0.959 60 D N -0.306 120.144 120.400 0.083 0.000 2.371 60 D HA -0.051 4.589 4.640 0.000 0.000 0.221 60 D C 1.654 177.958 176.300 0.008 0.000 0.986 60 D CA 0.731 54.760 54.000 0.047 0.000 0.899 60 D CB -0.219 40.592 40.800 0.019 0.000 0.902 60 D HN 0.316 nan 8.370 nan 0.000 0.530 61 R N -0.125 120.353 120.500 -0.036 0.000 2.075 61 R HA -0.003 4.337 4.340 0.000 0.000 0.232 61 R C 0.315 176.461 176.300 -0.257 0.000 1.126 61 R CA 0.475 56.456 56.100 -0.198 0.000 0.963 61 R CB -0.303 29.785 30.300 -0.355 0.000 0.858 61 R HN 0.136 nan 8.270 nan 0.000 0.435 62 F N 1.563 121.493 119.950 -0.032 0.000 2.467 62 F HA 0.105 4.632 4.527 0.000 0.000 0.362 62 F C 0.673 176.435 175.800 -0.064 0.000 1.090 62 F CA -0.144 57.822 58.000 -0.056 0.000 1.202 62 F CB 1.027 40.016 39.000 -0.019 0.000 1.113 62 F HN -0.030 nan 8.300 nan 0.000 0.541 63 S N 1.455 117.188 115.700 0.056 0.000 2.546 63 S HA 0.920 5.390 4.470 0.000 0.000 0.274 63 S C -0.622 173.953 174.600 -0.041 0.000 1.121 63 S CA -0.833 57.370 58.200 0.006 0.000 0.887 63 S CB 1.786 64.971 63.200 -0.025 0.000 1.094 63 S HN 0.912 nan 8.310 nan 0.000 0.474 64 G N 0.367 109.162 108.800 -0.009 0.000 2.563 64 G HA2 0.753 4.713 3.960 0.000 0.000 0.302 64 G HA3 0.753 4.713 3.960 0.000 0.000 0.302 64 G C -0.976 173.954 174.900 0.049 0.000 1.301 64 G CA -0.731 44.380 45.100 0.018 0.000 0.965 64 G HN 1.667 nan 8.290 nan 0.000 0.480 65 S N -0.760 114.986 115.700 0.077 0.000 2.563 65 S HA 0.880 5.350 4.470 0.000 0.000 0.279 65 S C -0.442 174.148 174.600 -0.017 0.000 1.155 65 S CA -0.211 58.002 58.200 0.022 0.000 0.928 65 S CB 1.632 64.819 63.200 -0.022 0.000 1.107 65 S HN 2.156 nan 8.310 nan 0.000 0.462 66 G N 0.525 109.216 108.800 -0.182 0.000 2.547 66 G HA2 0.630 4.590 3.960 0.000 0.000 0.291 66 G HA3 0.630 4.590 3.960 0.000 0.000 0.291 66 G C -1.625 172.767 174.900 -0.847 0.000 1.471 66 G CA -0.709 43.992 45.100 -0.664 0.000 0.798 66 G HN 1.048 nan 8.290 nan 0.000 0.504 67 S N -0.679 114.420 115.700 -1.001 0.000 2.649 67 S HA 0.645 5.115 4.470 0.000 0.000 0.274 67 S C 0.912 175.302 174.600 -0.350 0.000 1.176 67 S CA 0.624 58.507 58.200 -0.528 0.000 0.988 67 S CB 1.252 64.300 63.200 -0.253 0.000 1.071 67 S HN 2.536 nan 8.310 nan 0.000 0.478 68 G N 3.292 112.059 108.800 -0.055 0.000 5.218 68 G HA2 -0.438 3.522 3.960 0.000 0.000 0.342 68 G HA3 -0.438 3.522 3.960 0.000 0.000 0.342 68 G C 1.036 176.124 174.900 0.314 0.000 1.391 68 G CA 2.150 47.325 45.100 0.125 0.000 1.096 68 G HN 1.390 nan 8.290 nan 0.000 0.831 69 T N -2.638 112.030 114.554 0.189 0.000 2.964 69 T HA 0.372 4.722 4.350 0.000 0.000 0.250 69 T C 0.556 175.425 174.700 0.283 0.000 0.982 69 T CA 1.087 63.342 62.100 0.259 0.000 0.959 69 T CB 0.531 69.475 68.868 0.126 0.000 1.141 69 T HN 0.595 nan 8.240 nan 0.000 0.494 70 D N 0.908 121.341 120.400 0.055 0.000 2.374 70 D HA 0.390 5.030 4.640 0.000 0.000 0.240 70 D C -1.393 174.818 176.300 -0.149 0.000 1.229 70 D CA -0.309 53.694 54.000 0.007 0.000 0.895 70 D CB -0.183 40.581 40.800 -0.059 0.000 1.046 70 D HN 0.195 nan 8.370 nan 0.000 0.498 71 F N 2.001 122.012 119.950 0.101 0.000 2.529 71 F HA 0.436 4.963 4.527 0.000 0.000 0.320 71 F C 0.184 176.138 175.800 0.256 0.000 1.118 71 F CA -0.687 57.416 58.000 0.173 0.000 0.915 71 F CB 2.324 41.429 39.000 0.175 0.000 1.161 71 F HN 0.134 nan 8.300 nan 0.000 0.445 72 T N 1.491 116.255 114.554 0.349 0.000 2.912 72 T HA 0.710 5.060 4.350 0.000 0.000 0.299 72 T C -1.532 173.172 174.700 0.007 0.000 1.052 72 T CA -0.764 61.447 62.100 0.185 0.000 0.996 72 T CB 1.899 70.798 68.868 0.052 0.000 1.070 72 T HN 0.485 nan 8.240 nan 0.000 0.465 73 L N 2.080 123.104 121.223 -0.332 0.000 2.333 73 L HA 0.727 5.067 4.340 0.000 0.000 0.280 73 L C -0.672 175.963 176.870 -0.393 0.000 1.004 73 L CA -0.055 54.402 54.840 -0.637 0.000 0.820 73 L CB 2.012 43.111 42.059 -1.600 0.000 1.247 73 L HN 0.915 nan 8.230 nan 0.000 0.416 74 T N 6.517 120.919 114.554 -0.253 0.000 2.809 74 T HA 0.543 4.893 4.350 0.000 0.000 0.296 74 T C 0.065 174.643 174.700 -0.204 0.000 1.015 74 T CA -0.151 61.829 62.100 -0.200 0.000 0.954 74 T CB 0.417 69.201 68.868 -0.140 0.000 0.950 74 T HN 0.423 nan 8.240 nan 0.000 0.450 75 I N 2.894 123.310 120.570 -0.258 0.000 2.441 75 I HA 0.358 4.528 4.170 0.000 0.000 0.287 75 I C 1.476 177.382 176.117 -0.352 0.000 1.049 75 I CA -0.322 60.741 61.300 -0.396 0.000 1.381 75 I CB 0.901 38.677 38.000 -0.374 0.000 1.409 75 I HN 0.712 nan 8.210 nan 0.000 0.523 76 G N 5.698 114.246 108.800 -0.421 0.000 2.711 76 G HA2 0.107 4.067 3.960 0.000 0.000 0.186 76 G HA3 0.107 4.067 3.960 0.000 0.000 0.186 76 G C 0.153 174.916 174.900 -0.229 0.000 1.635 76 G CA -0.574 44.363 45.100 -0.272 0.000 1.065 76 G HN 0.576 nan 8.290 nan 0.000 0.545 77 R N 0.136 120.529 120.500 -0.178 0.000 2.543 77 R HA 0.135 4.476 4.340 0.000 0.000 0.348 77 R C 0.081 176.299 176.300 -0.136 0.000 0.981 77 R CA -0.161 55.862 56.100 -0.129 0.000 1.019 77 R CB -0.440 29.804 30.300 -0.093 0.000 0.944 77 R HN 0.208 nan 8.270 nan 0.000 0.425 78 L N 2.486 123.638 121.223 -0.118 0.000 2.499 78 L HA -0.040 4.300 4.340 0.000 0.000 0.281 78 L C 0.764 177.604 176.870 -0.049 0.000 1.234 78 L CA 1.071 55.858 54.840 -0.089 0.000 0.839 78 L CB 0.307 42.328 42.059 -0.064 0.000 1.104 78 L HN 0.593 nan 8.230 nan 0.000 0.500 79 E N 2.626 122.815 120.200 -0.018 0.000 2.416 79 E HA 0.259 4.609 4.350 0.000 0.000 0.273 79 E C -1.855 174.758 176.600 0.021 0.000 0.935 79 E CA -1.586 54.815 56.400 0.002 0.000 0.784 79 E CB 2.088 31.796 29.700 0.015 0.000 1.301 79 E HN 0.303 nan 8.360 nan 0.000 0.454 80 P HA -0.183 nan 4.420 nan 0.000 0.222 80 P C 0.670 177.985 177.300 0.025 0.000 1.147 80 P CA 1.298 64.406 63.100 0.014 0.000 0.790 80 P CB 0.299 32.000 31.700 0.002 0.000 0.780 81 E N -0.334 119.889 120.200 0.039 0.000 2.299 81 E HA -0.095 4.255 4.350 0.000 0.000 0.193 81 E C 1.331 177.985 176.600 0.090 0.000 0.998 81 E CA 0.562 56.992 56.400 0.051 0.000 0.851 81 E CB -1.035 28.696 29.700 0.052 0.000 0.795 81 E HN -0.023 nan 8.360 nan 0.000 0.492 82 D N 0.687 121.161 120.400 0.123 0.000 2.403 82 D HA -0.047 4.593 4.640 0.000 0.000 0.227 82 D C 0.210 176.646 176.300 0.227 0.000 0.995 82 D CA 0.290 54.419 54.000 0.215 0.000 0.928 82 D CB -0.163 40.760 40.800 0.204 0.000 0.887 82 D HN 0.266 nan 8.370 nan 0.000 0.529 83 L N 0.443 121.748 121.223 0.136 0.000 2.562 83 L HA 0.310 4.650 4.340 0.000 0.000 0.271 83 L C -0.243 176.689 176.870 0.102 0.000 1.167 83 L CA 0.231 55.145 54.840 0.123 0.000 0.917 83 L CB 0.050 42.141 42.059 0.053 0.000 1.187 83 L HN -0.042 nan 8.230 nan 0.000 0.482 84 A N 3.765 126.669 122.820 0.139 0.000 2.567 84 A HA 0.585 4.905 4.320 0.000 0.000 0.291 84 A C -1.083 176.498 177.584 -0.005 0.000 1.048 84 A CA -0.260 51.769 52.037 -0.014 0.000 0.661 84 A CB 0.810 19.689 19.000 -0.201 0.000 1.288 84 A HN 0.942 nan 8.150 nan 0.000 0.424 85 V N -0.723 119.162 119.914 -0.048 0.000 2.498 85 V HA 0.691 4.811 4.120 0.000 0.000 0.279 85 V C -0.770 175.263 176.094 -0.102 0.000 1.048 85 V CA -0.453 61.849 62.300 0.002 0.000 0.967 85 V CB 0.055 31.905 31.823 0.044 0.000 0.988 85 V HN 0.657 nan 8.190 nan 0.000 0.473 86 Y N 3.630 123.916 120.300 -0.024 0.000 2.387 86 Y HA 0.751 5.301 4.550 0.000 0.000 0.336 86 Y C -0.349 175.552 175.900 0.001 0.000 1.067 86 Y CA -0.617 57.564 58.100 0.135 0.000 1.114 86 Y CB 1.776 40.358 38.460 0.202 0.000 1.208 86 Y HN 0.648 nan 8.280 nan 0.000 0.458 87 Y N 0.609 121.216 120.300 0.511 0.000 2.545 87 Y HA 0.600 5.150 4.550 0.000 0.000 0.348 87 Y C -0.504 175.561 175.900 0.276 0.000 1.002 87 Y CA -1.386 56.956 58.100 0.403 0.000 1.039 87 Y CB 1.805 40.500 38.460 0.392 0.000 1.271 87 Y HN 0.701 nan 8.280 nan 0.000 0.467 88 c N 1.184 119.838 118.600 0.090 0.000 2.408 88 c HA 0.720 5.290 4.570 0.000 0.000 0.321 88 c C -0.892 173.030 174.090 -0.279 0.000 1.245 88 c CA -0.770 55.242 56.329 -0.527 0.000 1.523 88 c CB 1.090 42.862 42.510 -1.230 0.000 2.178 88 c HN 0.830 nan 8.230 nan 0.000 0.488 89 Q N 2.439 122.017 119.800 -0.369 0.000 2.337 89 Q HA 0.486 4.826 4.340 0.000 0.000 0.270 89 Q C -1.089 174.706 176.000 -0.341 0.000 1.043 89 Q CA 0.007 55.538 55.803 -0.454 0.000 0.794 89 Q CB 2.202 30.500 28.738 -0.734 0.000 1.281 89 Q HN 0.978 nan 8.270 nan 0.000 0.446 90 Q N 2.165 121.788 119.800 -0.295 0.000 2.230 90 Q HA 0.351 4.691 4.340 0.000 0.000 0.253 90 Q C -1.012 174.941 176.000 -0.078 0.000 0.919 90 Q CA -0.292 55.369 55.803 -0.237 0.000 0.908 90 Q CB 0.660 29.249 28.738 -0.247 0.000 1.245 90 Q HN 0.635 nan 8.270 nan 0.000 0.437 91 Y N -0.448 119.716 120.300 -0.227 0.000 2.666 91 Y HA 0.656 5.206 4.550 0.000 0.000 0.264 91 Y C 0.714 176.606 175.900 -0.013 0.000 1.054 91 Y CA -0.748 57.199 58.100 -0.255 0.000 1.121 91 Y CB 0.231 38.342 38.460 -0.582 0.000 1.190 91 Y HN 0.689 nan 8.280 nan 0.000 0.587 92 G N -0.157 108.591 108.800 -0.087 0.000 2.656 92 G HA2 0.217 4.177 3.960 0.000 0.000 0.211 92 G HA3 0.217 4.177 3.960 0.000 0.000 0.211 92 G C 0.070 175.001 174.900 0.053 0.000 1.137 92 G CA 0.861 45.922 45.100 -0.065 0.000 0.802 92 G HN 0.377 nan 8.290 nan 0.000 0.527 93 T N 0.095 114.706 114.554 0.094 0.000 2.993 93 T HA 0.489 4.839 4.350 0.000 0.000 0.312 93 T C -0.361 174.360 174.700 0.036 0.000 1.115 93 T CA -0.101 62.034 62.100 0.057 0.000 1.027 93 T CB 1.422 70.297 68.868 0.011 0.000 1.116 93 T HN 0.294 nan 8.240 nan 0.000 0.464 94 S N 5.428 121.079 115.700 -0.082 0.000 2.584 94 S HA 0.673 5.143 4.470 0.000 0.000 0.273 94 S C -2.150 172.380 174.600 -0.117 0.000 1.311 94 S CA -0.937 57.123 58.200 -0.232 0.000 1.034 94 S CB 0.380 63.394 63.200 -0.311 0.000 0.939 94 S HN 0.766 nan 8.310 nan 0.000 0.513 95 P HA 0.216 nan 4.420 nan 0.000 0.278 95 P C -1.067 176.199 177.300 -0.056 0.000 1.238 95 P CA -0.603 62.401 63.100 -0.159 0.000 0.794 95 P CB 0.275 31.931 31.700 -0.072 0.000 0.955 96 Y N 1.012 121.312 120.300 0.002 0.000 2.650 96 Y HA 0.096 4.646 4.550 0.000 0.000 0.342 96 Y C 1.455 177.327 175.900 -0.046 0.000 1.110 96 Y CA -0.483 57.592 58.100 -0.041 0.000 1.438 96 Y CB -0.001 38.437 38.460 -0.037 0.000 1.181 96 Y HN 0.306 nan 8.280 nan 0.000 0.526 97 T N 0.836 115.429 114.554 0.065 0.000 2.859 97 T HA 0.567 4.917 4.350 0.000 0.000 0.281 97 T C -0.640 174.021 174.700 -0.065 0.000 1.005 97 T CA -0.813 61.324 62.100 0.062 0.000 1.025 97 T CB 1.131 70.030 68.868 0.053 0.000 0.977 97 T HN 0.224 nan 8.240 nan 0.000 0.458 98 F N 0.654 120.634 119.950 0.050 0.000 2.440 98 F HA 0.659 5.186 4.527 0.000 0.000 0.328 98 F C 1.344 177.200 175.800 0.093 0.000 1.070 98 F CA -0.478 57.562 58.000 0.066 0.000 1.011 98 F CB 1.089 40.110 39.000 0.035 0.000 1.226 98 F HN 0.946 nan 8.300 nan 0.000 0.491 99 G N 0.222 109.218 108.800 0.327 0.000 2.616 99 G HA2 0.157 4.117 3.960 0.000 0.000 0.268 99 G HA3 0.157 4.117 3.960 0.000 0.000 0.268 99 G C 0.316 175.406 174.900 0.316 0.000 1.213 99 G CA -0.345 44.894 45.100 0.232 0.000 0.926 99 G HN 0.736 nan 8.290 nan 0.000 0.523 100 Q N -0.707 119.207 119.800 0.191 0.000 2.167 100 Q HA 0.219 4.559 4.340 0.000 0.000 0.202 100 Q C 1.235 177.308 176.000 0.122 0.000 0.970 100 Q CA 1.160 57.065 55.803 0.169 0.000 0.855 100 Q CB -0.045 28.756 28.738 0.104 0.000 0.911 100 Q HN 1.114 nan 8.270 nan 0.000 0.438 101 G N -0.528 108.246 108.800 -0.044 0.000 2.784 101 G HA2 -0.127 3.833 3.960 0.000 0.000 0.686 101 G HA3 -0.127 3.833 3.960 0.000 0.000 0.686 101 G C -0.753 174.033 174.900 -0.191 0.000 1.156 101 G CA -0.544 44.267 45.100 -0.482 0.000 0.757 101 G HN 0.010 nan 8.290 nan 0.000 0.642 102 T N 1.864 116.331 114.554 -0.146 0.000 2.864 102 T HA 0.491 4.841 4.350 0.000 0.000 0.299 102 T C 0.180 174.922 174.700 0.070 0.000 1.011 102 T CA -0.598 61.513 62.100 0.018 0.000 0.975 102 T CB 1.514 70.437 68.868 0.092 0.000 0.962 102 T HN 0.747 nan 8.240 nan 0.000 0.448 103 K N 3.430 123.864 120.400 0.058 0.000 2.338 103 K HA 0.337 4.657 4.320 0.000 0.000 0.290 103 K C -0.704 175.970 176.600 0.123 0.000 1.069 103 K CA -0.603 55.739 56.287 0.091 0.000 0.941 103 K CB -0.043 32.499 32.500 0.070 0.000 1.023 103 K HN 0.419 nan 8.250 nan 0.000 0.477 104 L N 4.837 126.172 121.223 0.186 0.000 2.270 104 L HA 0.321 4.661 4.340 0.000 0.000 0.286 104 L C -0.570 176.385 176.870 0.141 0.000 1.059 104 L CA 0.270 55.212 54.840 0.169 0.000 0.839 104 L CB 0.520 42.733 42.059 0.257 0.000 1.221 104 L HN 0.727 nan 8.230 nan 0.000 0.431 105 E N 4.438 124.705 120.200 0.112 0.000 2.280 105 E HA 0.493 4.843 4.350 0.000 0.000 0.264 105 E C -0.876 175.792 176.600 0.114 0.000 1.064 105 E CA -0.718 55.751 56.400 0.115 0.000 0.900 105 E CB 1.998 31.776 29.700 0.131 0.000 1.123 105 E HN 0.501 nan 8.360 nan 0.000 0.418 106 I N 1.629 122.275 120.570 0.127 0.000 2.433 106 I HA 0.250 4.420 4.170 0.000 0.000 0.292 106 I C -0.048 176.188 176.117 0.197 0.000 1.001 106 I CA -0.748 60.623 61.300 0.118 0.000 1.119 106 I CB 1.392 39.436 38.000 0.074 0.000 1.289 106 I HN 0.136 nan 8.210 nan 0.000 0.438 107 K N 6.318 126.798 120.400 0.133 0.000 2.172 107 K HA 0.543 4.863 4.320 0.000 0.000 0.276 107 K C -0.470 176.028 176.600 -0.169 0.000 1.013 107 K CA -0.565 55.788 56.287 0.110 0.000 0.913 107 K CB 2.050 34.606 32.500 0.094 0.000 1.055 107 K HN 0.567 nan 8.250 nan 0.000 0.461 108 R N 0.340 120.419 120.500 -0.702 0.000 2.846 108 R HA 0.272 4.612 4.340 0.000 0.000 0.263 108 R C -0.585 175.248 176.300 -0.779 0.000 1.080 108 R CA -0.503 55.208 56.100 -0.649 0.000 0.961 108 R CB 1.611 31.625 30.300 -0.476 0.000 1.231 108 R HN 0.790 nan 8.270 nan 0.000 0.465 109 T N -0.815 113.513 114.554 -0.376 0.000 2.860 109 T HA 0.195 4.545 4.350 0.000 0.000 0.299 109 T C 0.455 175.087 174.700 -0.113 0.000 1.045 109 T CA -0.708 61.274 62.100 -0.196 0.000 1.071 109 T CB 0.763 69.583 68.868 -0.081 0.000 0.985 109 T HN 0.213 nan 8.240 nan 0.000 0.537 110 V N 1.880 121.824 119.914 0.049 0.000 2.509 110 V HA 0.414 4.534 4.120 0.000 0.000 0.297 110 V C 0.824 177.042 176.094 0.206 0.000 1.014 110 V CA -0.077 62.349 62.300 0.210 0.000 1.127 110 V CB -0.799 31.128 31.823 0.174 0.000 0.925 110 V HN 1.200 nan 8.190 nan 0.000 0.480 111 A N 4.826 127.838 122.820 0.319 0.000 2.342 111 A HA 0.869 5.189 4.320 0.000 0.000 0.323 111 A C 0.125 177.858 177.584 0.249 0.000 1.125 111 A CA -0.323 51.867 52.037 0.256 0.000 0.785 111 A CB 1.357 20.516 19.000 0.265 0.000 1.221 111 A HN 1.263 nan 8.150 nan 0.000 0.463 112 A N 3.260 126.160 122.820 0.134 0.000 2.331 112 A HA 0.729 5.049 4.320 0.000 0.000 0.283 112 A C -2.654 174.920 177.584 -0.017 0.000 1.142 112 A CA -1.421 50.630 52.037 0.024 0.000 0.812 112 A CB -0.161 18.852 19.000 0.021 0.000 1.074 112 A HN 0.546 nan 8.150 nan 0.000 0.497 113 P HA 0.340 nan 4.420 nan 0.000 0.290 113 P C -0.502 176.713 177.300 -0.142 0.000 1.276 113 P CA -0.329 62.680 63.100 -0.151 0.000 0.808 113 P CB 1.453 32.775 31.700 -0.630 0.000 0.966 114 S N 1.479 117.141 115.700 -0.064 0.000 2.480 114 S HA 0.553 5.023 4.470 0.000 0.000 0.286 114 S C -0.073 174.287 174.600 -0.400 0.000 1.180 114 S CA -0.685 57.379 58.200 -0.227 0.000 1.075 114 S CB 0.506 63.620 63.200 -0.143 0.000 0.996 114 S HN 0.164 nan 8.310 nan 0.000 0.487 115 V N 3.263 122.841 119.914 -0.560 0.000 2.532 115 V HA 0.641 4.761 4.120 0.000 0.000 0.295 115 V C -0.812 174.821 176.094 -0.767 0.000 1.041 115 V CA -0.649 61.369 62.300 -0.471 0.000 0.926 115 V CB 0.510 32.167 31.823 -0.276 0.000 0.992 115 V HN 0.896 nan 8.190 nan 0.000 0.457 116 F N 3.461 123.427 119.950 0.026 0.000 2.591 116 F HA 0.646 5.173 4.527 0.000 0.000 0.309 116 F C -0.352 175.425 175.800 -0.038 0.000 1.098 116 F CA -0.523 57.449 58.000 -0.047 0.000 0.937 116 F CB 1.989 40.978 39.000 -0.019 0.000 1.250 116 F HN 0.330 nan 8.300 nan 0.000 0.447 117 I N 2.504 123.070 120.570 -0.006 0.000 2.474 117 I HA 0.557 4.727 4.170 0.000 0.000 0.294 117 I C -1.681 174.291 176.117 -0.242 0.000 1.005 117 I CA -0.708 60.641 61.300 0.082 0.000 1.113 117 I CB 1.311 39.450 38.000 0.232 0.000 1.289 117 I HN 0.471 nan 8.210 nan 0.000 0.436 118 F N 7.686 127.698 119.950 0.104 0.000 2.434 118 F HA 0.498 5.025 4.527 0.000 0.000 0.355 118 F C -2.253 173.446 175.800 -0.168 0.000 1.115 118 F CA -2.217 55.758 58.000 -0.043 0.000 1.010 118 F CB 1.025 40.028 39.000 0.005 0.000 1.234 118 F HN 0.250 nan 8.300 nan 0.000 0.439 119 P HA 0.102 nan 4.420 nan 0.000 0.271 119 P C -2.358 174.828 177.300 -0.190 0.000 1.218 119 P CA -0.958 61.828 63.100 -0.524 0.000 0.780 119 P CB -0.003 31.164 31.700 -0.888 0.000 0.901 120 P HA -0.016 nan 4.420 nan 0.000 0.265 120 P C -0.329 176.883 177.300 -0.147 0.000 1.193 120 P CA 0.197 63.182 63.100 -0.192 0.000 0.765 120 P CB 0.299 31.780 31.700 -0.366 0.000 0.823 121 S N 1.231 116.869 115.700 -0.103 0.000 2.576 121 S HA 0.058 4.528 4.470 0.000 0.000 0.276 121 S C 0.997 175.555 174.600 -0.070 0.000 1.339 121 S CA -0.532 57.627 58.200 -0.069 0.000 1.039 121 S CB 0.629 63.799 63.200 -0.051 0.000 0.902 121 S HN 0.426 nan 8.310 nan 0.000 0.516 122 D N 1.299 121.674 120.400 -0.042 0.000 2.221 122 D HA -0.111 4.529 4.640 0.000 0.000 0.204 122 D C 1.592 177.874 176.300 -0.031 0.000 0.982 122 D CA 1.198 55.181 54.000 -0.028 0.000 0.857 122 D CB 0.072 40.867 40.800 -0.008 0.000 0.934 122 D HN 0.773 nan 8.370 nan 0.000 0.475 123 E N 0.239 120.419 120.200 -0.034 0.000 2.106 123 E HA -0.159 4.191 4.350 0.000 0.000 0.192 123 E C 2.052 178.628 176.600 -0.040 0.000 0.984 123 E CA 0.553 56.934 56.400 -0.031 0.000 0.806 123 E CB 0.053 29.735 29.700 -0.029 0.000 0.750 123 E HN 0.284 nan 8.360 nan 0.000 0.458 124 Q N 0.433 120.199 119.800 -0.057 0.000 2.137 124 Q HA -0.095 4.245 4.340 0.000 0.000 0.198 124 Q C 2.259 178.212 176.000 -0.077 0.000 0.960 124 Q CA 0.499 56.261 55.803 -0.068 0.000 0.847 124 Q CB 0.166 28.852 28.738 -0.086 0.000 0.915 124 Q HN 0.261 nan 8.270 nan 0.000 0.448 125 L N 0.655 121.822 121.223 -0.094 0.000 1.955 125 L HA -0.176 4.164 4.340 0.000 0.000 0.213 125 L C 1.650 178.497 176.870 -0.039 0.000 1.072 125 L CA 1.354 56.138 54.840 -0.093 0.000 0.755 125 L CB -0.254 41.749 42.059 -0.093 0.000 0.888 125 L HN -0.020 nan 8.230 nan 0.000 0.432 126 K N -0.529 119.858 120.400 -0.022 0.000 3.277 126 K HA 0.014 4.334 4.320 0.000 0.000 0.280 126 K C 0.805 177.398 176.600 -0.012 0.000 1.182 126 K CA -0.019 56.264 56.287 -0.007 0.000 1.219 126 K CB 0.143 32.644 32.500 0.001 0.000 1.373 126 K HN 0.122 nan 8.250 nan 0.000 0.392 127 S N -2.090 113.599 115.700 -0.018 0.000 3.113 127 S HA 0.256 4.726 4.470 0.000 0.000 0.265 127 S C 0.841 175.431 174.600 -0.016 0.000 1.079 127 S CA 0.496 58.686 58.200 -0.018 0.000 0.892 127 S CB 0.743 63.928 63.200 -0.025 0.000 0.880 127 S HN 0.494 nan 8.310 nan 0.000 0.444 128 G N 0.568 109.355 108.800 -0.022 0.000 4.166 128 G HA2 0.179 4.139 3.960 0.000 0.000 0.115 128 G HA3 0.179 4.139 3.960 0.000 0.000 0.115 128 G C -0.242 174.645 174.900 -0.022 0.000 1.297 128 G CA 0.539 45.629 45.100 -0.017 0.000 1.045 128 G HN 0.535 nan 8.290 nan 0.000 0.346 129 T N 0.731 115.264 114.554 -0.036 0.000 2.937 129 T HA 0.803 5.153 4.350 0.000 0.000 0.283 129 T C -0.152 174.495 174.700 -0.089 0.000 1.012 129 T CA 0.260 62.332 62.100 -0.046 0.000 0.997 129 T CB 1.901 70.745 68.868 -0.040 0.000 1.136 129 T HN 1.274 nan 8.240 nan 0.000 0.551 130 A N 0.893 123.646 122.820 -0.112 0.000 2.469 130 A HA 0.867 5.187 4.320 0.000 0.000 0.299 130 A C -0.559 176.927 177.584 -0.163 0.000 1.098 130 A CA -0.840 51.074 52.037 -0.205 0.000 0.737 130 A CB 1.450 20.238 19.000 -0.353 0.000 1.312 130 A HN 1.180 nan 8.150 nan 0.000 0.414 131 S N -0.229 115.361 115.700 -0.184 0.000 2.566 131 S HA 0.641 5.111 4.470 0.000 0.000 0.273 131 S C -1.143 173.391 174.600 -0.111 0.000 1.157 131 S CA -0.608 57.513 58.200 -0.132 0.000 0.938 131 S CB 0.933 64.078 63.200 -0.093 0.000 1.087 131 S HN 1.100 nan 8.310 nan 0.000 0.474 132 V N 2.427 122.278 119.914 -0.106 0.000 2.513 132 V HA 0.690 4.810 4.120 0.000 0.000 0.299 132 V C -0.398 175.751 176.094 0.092 0.000 1.035 132 V CA -0.713 61.590 62.300 0.006 0.000 0.889 132 V CB 1.631 33.467 31.823 0.021 0.000 0.988 132 V HN 0.854 nan 8.190 nan 0.000 0.440 133 V N 3.007 123.097 119.914 0.294 0.000 2.495 133 V HA 0.410 4.530 4.120 0.000 0.000 0.298 133 V C -0.254 176.207 176.094 0.611 0.000 1.031 133 V CA -0.514 62.018 62.300 0.387 0.000 0.871 133 V CB 1.789 33.744 31.823 0.220 0.000 0.988 133 V HN 1.019 nan 8.190 nan 0.000 0.432 134 c N 6.755 125.724 118.600 0.615 0.000 2.281 134 c HA 0.658 5.228 4.570 0.000 0.000 0.323 134 c C -0.191 174.116 174.090 0.362 0.000 1.270 134 c CA -0.567 56.030 56.329 0.446 0.000 1.559 134 c CB -0.302 42.320 42.510 0.187 0.000 2.239 134 c HN 0.949 nan 8.230 nan 0.000 0.488 135 L N 5.855 127.338 121.223 0.433 0.000 2.307 135 L HA 0.643 4.983 4.340 0.000 0.000 0.282 135 L C -1.168 175.906 176.870 0.339 0.000 1.051 135 L CA -0.551 54.547 54.840 0.430 0.000 0.804 135 L CB 1.236 43.683 42.059 0.646 0.000 1.197 135 L HN 0.604 nan 8.230 nan 0.000 0.431 136 L N 4.995 126.399 121.223 0.302 0.000 2.417 136 L HA 0.385 4.725 4.340 0.000 0.000 0.259 136 L C -0.067 177.048 176.870 0.408 0.000 1.023 136 L CA -0.156 54.831 54.840 0.245 0.000 0.901 136 L CB 0.956 43.100 42.059 0.142 0.000 1.227 136 L HN 0.544 nan 8.230 nan 0.000 0.454 137 N N 1.748 120.684 118.700 0.393 0.000 2.297 137 N HA 0.078 4.818 4.740 0.000 0.000 0.232 137 N C 0.028 175.771 175.510 0.389 0.000 1.311 137 N CA -0.004 53.274 53.050 0.381 0.000 0.897 137 N CB 0.476 39.242 38.487 0.465 0.000 1.137 137 N HN 0.412 nan 8.380 nan 0.000 0.449 138 N N 0.601 119.447 118.700 0.243 0.000 1.763 138 N HA -0.156 4.584 4.740 0.000 0.000 0.337 138 N C -0.825 174.869 175.510 0.307 0.000 1.240 138 N CA 1.225 54.372 53.050 0.161 0.000 0.785 138 N CB -0.662 37.891 38.487 0.110 0.000 1.003 138 N HN 0.470 nan 8.380 nan 0.000 0.508 139 F N -1.298 118.727 119.950 0.124 0.000 2.744 139 F HA 0.276 4.803 4.527 0.000 0.000 0.311 139 F C -0.236 175.747 175.800 0.305 0.000 1.144 139 F CA -1.147 56.930 58.000 0.129 0.000 0.938 139 F CB 0.341 39.299 39.000 -0.070 0.000 1.292 139 F HN 0.281 nan 8.300 nan 0.000 0.444 140 Y N 1.347 121.873 120.300 0.376 0.000 2.284 140 Y HA 0.509 5.059 4.550 0.000 0.000 0.293 140 Y C -2.032 174.091 175.900 0.371 0.000 1.140 140 Y CA -0.140 58.158 58.100 0.329 0.000 1.153 140 Y CB -0.699 37.900 38.460 0.232 0.000 1.114 140 Y HN 0.319 nan 8.280 nan 0.000 0.521 141 P HA 0.058 nan 4.420 nan 0.000 0.259 141 P C 0.268 177.561 177.300 -0.011 0.000 1.211 141 P CA 0.579 63.611 63.100 -0.114 0.000 0.810 141 P CB 0.448 32.108 31.700 -0.066 0.000 0.815 142 R N 2.734 122.992 120.500 -0.404 0.000 2.127 142 R HA -0.150 4.190 4.340 0.000 0.000 0.238 142 R C 0.038 176.250 176.300 -0.146 0.000 1.134 142 R CA 1.146 56.930 56.100 -0.528 0.000 0.975 142 R CB 0.016 29.825 30.300 -0.819 0.000 0.865 142 R HN 0.474 nan 8.270 nan 0.000 0.447 143 E N 0.365 120.487 120.200 -0.130 0.000 2.238 143 E HA 0.179 4.529 4.350 0.000 0.000 0.264 143 E C -1.067 175.508 176.600 -0.041 0.000 1.136 143 E CA 0.241 56.592 56.400 -0.082 0.000 0.929 143 E CB 1.305 30.942 29.700 -0.105 0.000 1.010 143 E HN 0.320 nan 8.360 nan 0.000 0.440 144 A N 3.944 126.767 122.820 0.003 0.000 2.449 144 A HA 0.570 4.890 4.320 0.000 0.000 0.302 144 A C -0.793 176.779 177.584 -0.020 0.000 1.048 144 A CA -0.978 51.060 52.037 0.002 0.000 0.708 144 A CB 1.228 20.220 19.000 -0.013 0.000 1.274 144 A HN 0.429 nan 8.150 nan 0.000 0.410 145 K N 1.181 121.556 120.400 -0.042 0.000 2.274 145 K HA 0.583 4.903 4.320 0.000 0.000 0.262 145 K C -0.753 175.807 176.600 -0.066 0.000 0.961 145 K CA -0.644 55.619 56.287 -0.040 0.000 0.833 145 K CB 2.044 34.519 32.500 -0.041 0.000 1.102 145 K HN 0.617 nan 8.250 nan 0.000 0.436 146 V N 0.401 120.282 119.914 -0.055 0.000 2.459 146 V HA 0.470 4.590 4.120 0.000 0.000 0.295 146 V C -0.773 175.256 176.094 -0.108 0.000 1.029 146 V CA -0.924 61.307 62.300 -0.115 0.000 0.874 146 V CB 1.400 33.169 31.823 -0.089 0.000 0.985 146 V HN 0.708 nan 8.190 nan 0.000 0.438 147 Q N 3.360 123.042 119.800 -0.195 0.000 2.321 147 Q HA 0.488 4.828 4.340 0.000 0.000 0.270 147 Q C -1.747 174.127 176.000 -0.210 0.000 1.032 147 Q CA -0.203 55.529 55.803 -0.120 0.000 0.784 147 Q CB 2.768 31.459 28.738 -0.077 0.000 1.264 147 Q HN 0.855 nan 8.270 nan 0.000 0.448 148 W N 2.665 123.965 121.300 0.001 0.000 2.361 148 W HA 0.382 5.042 4.660 0.000 0.000 0.309 148 W C -0.097 176.393 176.519 -0.049 0.000 1.122 148 W CA -0.466 56.879 57.345 -0.001 0.000 1.208 148 W CB 1.161 30.635 29.460 0.024 0.000 1.246 148 W HN 0.217 nan 8.180 nan 0.000 0.490 149 K N 3.421 123.916 120.400 0.158 0.000 2.449 149 K HA 0.364 4.684 4.320 0.000 0.000 0.257 149 K C -0.955 175.594 176.600 -0.085 0.000 0.989 149 K CA -0.789 55.508 56.287 0.016 0.000 0.916 149 K CB 1.622 34.104 32.500 -0.029 0.000 1.136 149 K HN 0.146 nan 8.250 nan 0.000 0.439 150 V N 3.447 123.240 119.914 -0.203 0.000 2.356 150 V HA 0.024 4.144 4.120 0.000 0.000 0.258 150 V C -0.185 175.689 176.094 -0.366 0.000 1.065 150 V CA -0.197 61.816 62.300 -0.478 0.000 0.935 150 V CB -0.135 31.308 31.823 -0.634 0.000 1.061 150 V HN 0.858 nan 8.190 nan 0.000 0.484 151 D N 4.691 124.924 120.400 -0.277 0.000 2.848 151 D HA -0.189 4.451 4.640 0.000 0.000 0.245 151 D C 0.716 176.961 176.300 -0.091 0.000 1.122 151 D CA 0.907 54.828 54.000 -0.132 0.000 0.769 151 D CB -1.052 39.726 40.800 -0.036 0.000 1.025 151 D HN 0.901 nan 8.370 nan 0.000 0.423 152 N N -2.150 116.499 118.700 -0.085 0.000 2.857 152 N HA -0.273 4.467 4.740 0.000 0.000 0.242 152 N C -0.072 175.405 175.510 -0.056 0.000 0.983 152 N CA 1.614 54.629 53.050 -0.059 0.000 0.934 152 N CB -0.731 37.731 38.487 -0.042 0.000 1.115 152 N HN 0.618 nan 8.380 nan 0.000 0.593 153 A N 0.159 122.934 122.820 -0.075 0.000 2.260 153 A HA 0.630 4.950 4.320 0.000 0.000 0.308 153 A C 0.155 177.706 177.584 -0.056 0.000 1.254 153 A CA -0.491 51.509 52.037 -0.063 0.000 0.874 153 A CB 0.470 19.427 19.000 -0.071 0.000 1.153 153 A HN 0.181 nan 8.150 nan 0.000 0.527 154 L N 1.564 122.769 121.223 -0.029 0.000 2.467 154 L HA 0.329 4.669 4.340 0.000 0.000 0.270 154 L C 0.734 177.607 176.870 0.005 0.000 1.205 154 L CA 0.871 55.709 54.840 -0.004 0.000 0.828 154 L CB 0.438 42.497 42.059 0.000 0.000 1.101 154 L HN 0.807 nan 8.230 nan 0.000 0.479 155 Q N 1.037 120.864 119.800 0.045 0.000 2.284 155 Q HA 0.604 4.944 4.340 0.000 0.000 0.269 155 Q C -1.596 174.455 176.000 0.085 0.000 1.026 155 Q CA -0.475 55.355 55.803 0.044 0.000 0.831 155 Q CB 2.022 30.772 28.738 0.020 0.000 1.322 155 Q HN 0.784 nan 8.270 nan 0.000 0.419 156 S N 0.801 116.536 115.700 0.059 0.000 2.595 156 S HA 0.868 5.338 4.470 0.000 0.000 0.281 156 S C 0.497 175.125 174.600 0.047 0.000 1.117 156 S CA 0.044 58.286 58.200 0.070 0.000 0.873 156 S CB 1.827 65.061 63.200 0.057 0.000 1.108 156 S HN 1.190 nan 8.310 nan 0.000 0.477 157 G N 1.413 110.243 108.800 0.050 0.000 2.175 157 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 157 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 157 G C 0.383 175.298 174.900 0.025 0.000 0.982 157 G CA 0.455 45.576 45.100 0.034 0.000 0.641 157 G HN 0.857 nan 8.290 nan 0.000 0.527 158 N N -0.266 118.448 118.700 0.024 0.000 2.181 158 N HA 0.296 5.036 4.740 0.000 0.000 0.207 158 N C 0.646 176.144 175.510 -0.019 0.000 1.182 158 N CA 0.982 54.029 53.050 -0.004 0.000 0.893 158 N CB 0.651 39.126 38.487 -0.020 0.000 1.032 158 N HN 0.344 nan 8.380 nan 0.000 0.513 159 S N -0.024 115.691 115.700 0.026 0.000 2.554 159 S HA 0.344 4.814 4.470 0.000 0.000 0.278 159 S C -0.931 173.716 174.600 0.079 0.000 1.242 159 S CA -0.481 57.749 58.200 0.050 0.000 1.051 159 S CB 0.626 63.967 63.200 0.235 0.000 0.986 159 S HN 0.117 nan 8.310 nan 0.000 0.502 160 Q N 2.923 122.770 119.800 0.079 0.000 2.333 160 Q HA 0.328 4.668 4.340 0.000 0.000 0.268 160 Q C -0.803 175.267 176.000 0.116 0.000 1.007 160 Q CA -0.482 55.368 55.803 0.078 0.000 0.810 160 Q CB 1.912 30.677 28.738 0.044 0.000 1.264 160 Q HN 0.868 nan 8.270 nan 0.000 0.452 161 E N 0.379 120.646 120.200 0.112 0.000 2.277 161 E HA 0.732 5.082 4.350 0.000 0.000 0.266 161 E C -1.111 175.547 176.600 0.097 0.000 0.901 161 E CA -0.881 55.594 56.400 0.124 0.000 0.782 161 E CB 1.852 31.633 29.700 0.133 0.000 1.228 161 E HN 0.432 nan 8.360 nan 0.000 0.424 162 S N 0.633 116.396 115.700 0.104 0.000 2.566 162 S HA 0.496 4.966 4.470 0.000 0.000 0.273 162 S C -0.838 173.827 174.600 0.107 0.000 1.157 162 S CA -0.883 57.371 58.200 0.089 0.000 0.938 162 S CB 1.106 64.348 63.200 0.069 0.000 1.087 162 S HN 0.422 nan 8.310 nan 0.000 0.474 163 V N 2.194 122.173 119.914 0.109 0.000 2.667 163 V HA 0.758 4.878 4.120 0.000 0.000 0.308 163 V C 0.878 177.047 176.094 0.125 0.000 1.048 163 V CA -0.620 61.761 62.300 0.136 0.000 0.928 163 V CB 1.652 33.564 31.823 0.149 0.000 1.004 163 V HN 1.097 nan 8.190 nan 0.000 0.444 164 T N 0.039 114.663 114.554 0.117 0.000 2.816 164 T HA 0.525 4.875 4.350 0.000 0.000 0.282 164 T C -0.119 174.630 174.700 0.081 0.000 0.993 164 T CA -0.460 61.682 62.100 0.070 0.000 0.994 164 T CB 1.631 70.512 68.868 0.021 0.000 1.025 164 T HN 0.669 nan 8.240 nan 0.000 0.529 165 E N 0.128 120.328 120.200 0.001 0.000 2.351 165 E HA 0.170 4.520 4.350 0.000 0.000 0.255 165 E C 0.079 176.487 176.600 -0.320 0.000 1.188 165 E CA -0.356 55.998 56.400 -0.076 0.000 0.940 165 E CB 0.441 30.120 29.700 -0.035 0.000 1.094 165 E HN 0.607 nan 8.360 nan 0.000 0.474 166 Q N 1.011 120.492 119.800 -0.531 0.000 2.333 166 Q HA -0.040 4.300 4.340 0.000 0.000 0.299 166 Q C -0.631 175.206 176.000 -0.272 0.000 1.067 166 Q CA 0.669 56.122 55.803 -0.584 0.000 0.943 166 Q CB 0.306 28.782 28.738 -0.437 0.000 1.233 166 Q HN 0.479 nan 8.270 nan 0.000 0.401 167 D N 0.027 120.293 120.400 -0.224 0.000 2.345 167 D HA -0.005 4.635 4.640 0.000 0.000 0.247 167 D C 0.771 177.027 176.300 -0.074 0.000 1.108 167 D CA 0.058 53.989 54.000 -0.116 0.000 0.894 167 D CB 0.839 41.588 40.800 -0.086 0.000 1.203 167 D HN 0.482 nan 8.370 nan 0.000 0.430 168 S N 3.273 118.946 115.700 -0.044 0.000 2.515 168 S HA -0.103 4.367 4.470 0.000 0.000 0.231 168 S C 1.687 176.282 174.600 -0.009 0.000 0.987 168 S CA 0.283 58.471 58.200 -0.019 0.000 0.936 168 S CB 0.046 63.242 63.200 -0.007 0.000 0.766 168 S HN 0.582 nan 8.310 nan 0.000 0.528 169 R N 1.417 121.908 120.500 -0.014 0.000 2.142 169 R HA 0.076 4.416 4.340 0.000 0.000 0.204 169 R C 0.513 176.809 176.300 -0.006 0.000 1.059 169 R CA 1.370 57.466 56.100 -0.006 0.000 1.055 169 R CB 0.174 30.472 30.300 -0.003 0.000 0.976 169 R HN 0.590 nan 8.270 nan 0.000 0.483 170 D N -1.790 118.604 120.400 -0.011 0.000 2.500 170 D HA 0.155 4.795 4.640 0.000 0.000 0.217 170 D C -0.301 175.995 176.300 -0.006 0.000 1.159 170 D CA -0.094 53.903 54.000 -0.004 0.000 0.828 170 D CB 0.982 41.787 40.800 0.008 0.000 1.039 170 D HN -0.042 nan 8.370 nan 0.000 0.512 171 S N -0.377 115.307 115.700 -0.027 0.000 3.641 171 S HA -0.177 4.293 4.470 0.000 0.000 0.346 171 S C 0.347 174.933 174.600 -0.023 0.000 1.074 171 S CA 1.022 59.202 58.200 -0.033 0.000 1.026 171 S CB -2.510 60.700 63.200 0.016 0.000 0.908 171 S HN 0.806 nan 8.310 nan 0.000 0.479 172 T N -1.455 113.051 114.554 -0.079 0.000 2.940 172 T HA 0.779 5.129 4.350 0.000 0.000 0.288 172 T C -0.160 174.368 174.700 -0.287 0.000 1.033 172 T CA -0.754 61.302 62.100 -0.074 0.000 1.033 172 T CB 1.191 70.055 68.868 -0.007 0.000 1.079 172 T HN 0.132 nan 8.240 nan 0.000 0.496 173 Y N 0.053 120.097 120.300 -0.426 0.000 2.496 173 Y HA 0.674 5.224 4.550 0.000 0.000 0.325 173 Y C 0.785 176.296 175.900 -0.648 0.000 1.271 173 Y CA -0.979 56.802 58.100 -0.531 0.000 1.368 173 Y CB 1.622 39.699 38.460 -0.638 0.000 1.415 173 Y HN 0.747 nan 8.280 nan 0.000 0.527 174 S N 1.155 116.753 115.700 -0.171 0.000 2.626 174 S HA 0.376 4.846 4.470 0.000 0.000 0.275 174 S C -2.008 172.708 174.600 0.193 0.000 1.175 174 S CA -0.558 57.668 58.200 0.044 0.000 0.982 174 S CB 1.173 64.411 63.200 0.063 0.000 1.093 174 S HN 0.459 nan 8.310 nan 0.000 0.472 175 L N 3.143 124.591 121.223 0.375 0.000 2.317 175 L HA 0.929 5.269 4.340 0.000 0.000 0.281 175 L C 0.114 177.125 176.870 0.235 0.000 1.024 175 L CA 0.119 55.138 54.840 0.299 0.000 0.810 175 L CB 1.266 43.537 42.059 0.355 0.000 1.240 175 L HN 0.722 nan 8.230 nan 0.000 0.427 176 G N 2.352 111.263 108.800 0.185 0.000 2.938 176 G HA2 0.416 4.376 3.960 0.000 0.000 0.308 176 G HA3 0.416 4.376 3.960 0.000 0.000 0.308 176 G C -1.099 173.913 174.900 0.187 0.000 1.422 176 G CA -0.349 44.856 45.100 0.176 0.000 1.071 176 G HN 0.625 nan 8.290 nan 0.000 0.530 177 S N 1.682 117.532 115.700 0.249 0.000 2.452 177 S HA 0.621 5.091 4.470 0.000 0.000 0.284 177 S C 0.554 175.386 174.600 0.386 0.000 1.171 177 S CA -0.444 57.946 58.200 0.316 0.000 1.064 177 S CB 0.501 63.928 63.200 0.379 0.000 0.967 177 S HN 0.830 nan 8.310 nan 0.000 0.484 178 T N 3.754 118.448 114.554 0.234 0.000 2.772 178 T HA 0.516 4.866 4.350 0.000 0.000 0.288 178 T C -0.527 174.144 174.700 -0.048 0.000 0.994 178 T CA -0.786 61.381 62.100 0.112 0.000 0.951 178 T CB 0.883 69.782 68.868 0.051 0.000 0.933 178 T HN 0.399 nan 8.240 nan 0.000 0.447 179 L N 4.255 125.284 121.223 -0.322 0.000 2.261 179 L HA 0.498 4.838 4.340 0.000 0.000 0.289 179 L C -0.173 176.516 176.870 -0.302 0.000 1.059 179 L CA 0.262 54.768 54.840 -0.556 0.000 0.816 179 L CB 0.739 41.965 42.059 -1.390 0.000 1.191 179 L HN 0.842 nan 8.230 nan 0.000 0.431 180 T N 6.943 121.393 114.554 -0.173 0.000 2.771 180 T HA 0.727 5.077 4.350 0.000 0.000 0.281 180 T C -0.620 174.039 174.700 -0.068 0.000 0.982 180 T CA -0.404 61.633 62.100 -0.105 0.000 0.978 180 T CB 0.875 69.702 68.868 -0.068 0.000 0.930 180 T HN 0.554 nan 8.240 nan 0.000 0.447 181 L N -0.222 120.976 121.223 -0.041 0.000 2.518 181 L HA 0.829 5.169 4.340 0.000 0.000 0.257 181 L C -0.071 176.809 176.870 0.017 0.000 0.980 181 L CA -1.170 53.674 54.840 0.006 0.000 0.837 181 L CB 1.725 43.814 42.059 0.050 0.000 1.410 181 L HN 0.447 nan 8.230 nan 0.000 0.410 182 S N 0.076 115.797 115.700 0.035 0.000 2.580 182 S HA 0.117 4.587 4.470 0.000 0.000 0.266 182 S C 1.033 175.679 174.600 0.077 0.000 1.354 182 S CA 0.004 58.226 58.200 0.036 0.000 1.008 182 S CB 0.831 64.054 63.200 0.038 0.000 0.898 182 S HN 0.874 nan 8.310 nan 0.000 0.555 183 K N 1.605 122.042 120.400 0.061 0.000 2.209 183 K HA -0.084 4.236 4.320 0.000 0.000 0.204 183 K C 1.952 178.651 176.600 0.166 0.000 1.048 183 K CA 1.176 57.532 56.287 0.115 0.000 0.940 183 K CB -0.491 32.050 32.500 0.068 0.000 0.729 183 K HN 0.655 nan 8.250 nan 0.000 0.451 184 A N 0.981 123.869 122.820 0.113 0.000 1.972 184 A HA -0.167 4.153 4.320 0.000 0.000 0.219 184 A C 1.678 179.337 177.584 0.126 0.000 1.169 184 A CA 1.905 54.001 52.037 0.098 0.000 0.635 184 A CB -0.247 18.793 19.000 0.067 0.000 0.810 184 A HN 0.355 nan 8.150 nan 0.000 0.446 185 D N -2.972 117.532 120.400 0.173 0.000 2.349 185 D HA 0.084 4.724 4.640 0.000 0.000 0.214 185 D C 1.040 177.564 176.300 0.373 0.000 1.063 185 D CA -0.045 54.096 54.000 0.234 0.000 0.847 185 D CB -0.014 40.904 40.800 0.197 0.000 0.933 185 D HN 0.483 nan 8.370 nan 0.000 0.513 186 Y N 1.224 121.643 120.300 0.197 0.000 2.197 186 Y HA 0.092 4.642 4.550 0.000 0.000 0.281 186 Y C 1.846 177.876 175.900 0.217 0.000 1.099 186 Y CA 1.176 59.410 58.100 0.224 0.000 1.092 186 Y CB -0.052 38.452 38.460 0.074 0.000 1.028 186 Y HN -0.206 nan 8.280 nan 0.000 0.489 187 E N 0.930 121.093 120.200 -0.062 0.000 2.401 187 E HA -0.163 4.187 4.350 0.000 0.000 0.199 187 E C 1.833 178.370 176.600 -0.104 0.000 1.023 187 E CA 0.854 57.148 56.400 -0.177 0.000 0.859 187 E CB -0.092 29.607 29.700 -0.002 0.000 0.780 187 E HN 0.582 nan 8.360 nan 0.000 0.523 188 K N -0.142 120.220 120.400 -0.062 0.000 2.103 188 K HA -0.038 4.282 4.320 0.000 0.000 0.204 188 K C 0.803 177.233 176.600 -0.282 0.000 1.052 188 K CA 0.680 56.861 56.287 -0.176 0.000 0.945 188 K CB 0.038 32.395 32.500 -0.238 0.000 0.722 188 K HN 0.227 nan 8.250 nan 0.000 0.443 189 H N 0.440 119.497 119.070 -0.020 0.000 2.467 189 H HA 0.162 4.718 4.556 0.000 0.000 0.331 189 H C 0.633 175.945 175.328 -0.027 0.000 1.120 189 H CA 0.086 56.107 56.048 -0.044 0.000 1.270 189 H CB 1.726 31.416 29.762 -0.119 0.000 1.466 189 H HN -0.029 nan 8.280 nan 0.000 0.504 190 K N 1.064 121.498 120.400 0.057 0.000 2.276 190 K HA 0.141 4.461 4.320 0.000 0.000 0.198 190 K C 0.245 176.852 176.600 0.013 0.000 1.052 190 K CA 0.351 56.649 56.287 0.018 0.000 0.984 190 K CB 0.745 33.241 32.500 -0.006 0.000 0.836 190 K HN 0.150 nan 8.250 nan 0.000 0.490 191 V N 1.940 121.837 119.914 -0.029 0.000 2.394 191 V HA 0.194 4.314 4.120 0.000 0.000 0.282 191 V C -1.129 174.839 176.094 -0.210 0.000 1.031 191 V CA -0.582 61.663 62.300 -0.092 0.000 0.881 191 V CB 0.562 32.334 31.823 -0.085 0.000 0.982 191 V HN 0.091 nan 8.190 nan 0.000 0.451 192 Y N 3.228 123.328 120.300 -0.332 0.000 2.426 192 Y HA 0.705 5.255 4.550 0.000 0.000 0.325 192 Y C 0.312 176.138 175.900 -0.124 0.000 0.989 192 Y CA -0.285 57.645 58.100 -0.283 0.000 1.284 192 Y CB 1.799 39.878 38.460 -0.635 0.000 1.104 192 Y HN 0.749 nan 8.280 nan 0.000 0.481 193 A N 1.670 124.549 122.820 0.099 0.000 2.356 193 A HA 0.736 5.056 4.320 0.000 0.000 0.323 193 A C -1.236 176.346 177.584 -0.003 0.000 1.119 193 A CA -0.697 51.380 52.037 0.066 0.000 0.790 193 A CB 1.164 20.152 19.000 -0.020 0.000 1.273 193 A HN 0.761 nan 8.150 nan 0.000 0.452 194 c N 1.831 120.304 118.600 -0.213 0.000 2.356 194 c HA 0.633 5.203 4.570 0.000 0.000 0.324 194 c C -0.216 173.647 174.090 -0.379 0.000 1.167 194 c CA -0.403 55.550 56.329 -0.627 0.000 1.420 194 c CB -0.686 41.300 42.510 -0.873 0.000 2.036 194 c HN 0.931 nan 8.230 nan 0.000 0.435 195 E N 4.109 124.111 120.200 -0.330 0.000 2.227 195 E HA 0.587 4.937 4.350 0.000 0.000 0.282 195 E C -1.087 175.379 176.600 -0.222 0.000 1.015 195 E CA -0.315 55.955 56.400 -0.216 0.000 0.823 195 E CB 1.287 30.899 29.700 -0.147 0.000 1.081 195 E HN 0.635 nan 8.360 nan 0.000 0.396 196 V N 4.144 123.948 119.914 -0.184 0.000 2.417 196 V HA 0.317 4.437 4.120 0.000 0.000 0.291 196 V C -0.283 175.738 176.094 -0.122 0.000 1.024 196 V CA -0.638 61.559 62.300 -0.172 0.000 0.861 196 V CB 1.903 33.606 31.823 -0.201 0.000 0.985 196 V HN 0.738 nan 8.190 nan 0.000 0.436 197 T N 4.170 118.666 114.554 -0.097 0.000 2.779 197 T HA 0.561 4.911 4.350 0.000 0.000 0.280 197 T C -0.925 173.762 174.700 -0.022 0.000 0.987 197 T CA -0.341 61.724 62.100 -0.058 0.000 0.966 197 T CB 0.812 69.646 68.868 -0.057 0.000 0.933 197 T HN 0.815 nan 8.240 nan 0.000 0.442 198 H N 1.649 120.640 119.070 -0.132 0.000 2.768 198 H HA 0.357 4.913 4.556 0.000 0.000 0.371 198 H C -0.455 174.826 175.328 -0.080 0.000 1.151 198 H CA -0.709 55.255 56.048 -0.140 0.000 1.165 198 H CB 1.357 30.999 29.762 -0.200 0.000 1.722 198 H HN 0.229 nan 8.280 nan 0.000 0.543 199 Q N 3.405 122.833 119.800 -0.621 0.000 3.181 199 Q HA 0.265 4.605 4.340 0.000 0.000 0.293 199 Q C 0.213 176.015 176.000 -0.330 0.000 1.406 199 Q CA 0.638 56.214 55.803 -0.379 0.000 1.026 199 Q CB 0.488 29.046 28.738 -0.300 0.000 1.630 199 Q HN 0.997 nan 8.270 nan 0.000 0.553 200 G N 0.548 109.285 108.800 -0.104 0.000 4.106 200 G HA2 -0.119 3.841 3.960 0.000 0.000 0.220 200 G HA3 -0.119 3.841 3.960 0.000 0.000 0.220 200 G C -0.615 174.390 174.900 0.175 0.000 0.853 200 G CA -0.543 44.602 45.100 0.075 0.000 0.920 200 G HN 0.383 nan 8.290 nan 0.000 0.715 201 L N 1.957 123.287 121.223 0.178 0.000 2.265 201 L HA 0.823 5.163 4.340 0.000 0.000 0.289 201 L C 1.249 178.140 176.870 0.035 0.000 1.033 201 L CA 0.088 54.992 54.840 0.108 0.000 0.814 201 L CB 1.267 43.386 42.059 0.100 0.000 1.203 201 L HN -0.003 nan 8.230 nan 0.000 0.423 202 S N 2.179 117.889 115.700 0.018 0.000 2.557 202 S HA -0.156 4.314 4.470 0.000 0.000 0.225 202 S C 0.633 175.227 174.600 -0.011 0.000 1.092 202 S CA 1.424 59.625 58.200 0.002 0.000 1.310 202 S CB -0.338 62.861 63.200 -0.002 0.000 1.147 202 S HN 0.800 nan 8.310 nan 0.000 0.402 203 S N 2.145 117.833 115.700 -0.020 0.000 2.508 203 S HA 0.390 4.860 4.470 0.000 0.000 0.284 203 S C -2.889 171.686 174.600 -0.040 0.000 1.192 203 S CA -1.869 56.314 58.200 -0.028 0.000 1.070 203 S CB 0.572 63.756 63.200 -0.028 0.000 1.004 203 S HN -0.017 nan 8.310 nan 0.000 0.493 204 P HA -0.018 nan 4.420 nan 0.000 0.247 204 P C -0.653 176.604 177.300 -0.072 0.000 1.147 204 P CA 0.174 63.238 63.100 -0.060 0.000 0.964 204 P CB -0.060 31.606 31.700 -0.056 0.000 0.944 205 V N 4.799 124.661 119.914 -0.087 0.000 2.521 205 V HA 0.180 4.300 4.120 0.000 0.000 0.286 205 V C -0.007 176.019 176.094 -0.113 0.000 1.034 205 V CA 0.703 62.945 62.300 -0.097 0.000 1.045 205 V CB 0.472 32.226 31.823 -0.116 0.000 0.974 205 V HN 0.427 nan 8.190 nan 0.000 0.480 206 T N 7.844 122.339 114.554 -0.097 0.000 2.812 206 T HA 0.473 4.823 4.350 0.000 0.000 0.282 206 T C -0.665 173.989 174.700 -0.078 0.000 0.990 206 T CA -0.732 61.308 62.100 -0.100 0.000 0.960 206 T CB 1.259 70.078 68.868 -0.081 0.000 0.948 206 T HN 0.603 nan 8.240 nan 0.000 0.438 207 K N 2.163 122.517 120.400 -0.078 0.000 2.265 207 K HA 0.653 4.973 4.320 0.000 0.000 0.267 207 K C -0.510 176.118 176.600 0.048 0.000 0.994 207 K CA -0.492 55.781 56.287 -0.023 0.000 0.860 207 K CB 2.030 34.509 32.500 -0.036 0.000 1.099 207 K HN 0.597 nan 8.250 nan 0.000 0.448 208 S N 3.247 118.996 115.700 0.081 0.000 2.548 208 S HA 0.782 5.252 4.470 0.000 0.000 0.286 208 S C -1.222 173.495 174.600 0.196 0.000 1.098 208 S CA -0.778 57.489 58.200 0.113 0.000 0.930 208 S CB 0.568 63.783 63.200 0.024 0.000 1.070 208 S HN 0.432 nan 8.310 nan 0.000 0.480 209 F N 1.780 121.805 119.950 0.126 0.000 2.620 209 F HA 0.696 5.223 4.527 0.000 0.000 0.320 209 F C -0.530 175.345 175.800 0.125 0.000 1.069 209 F CA -1.091 56.971 58.000 0.103 0.000 0.953 209 F CB 0.981 40.039 39.000 0.096 0.000 1.322 209 F HN 0.381 nan 8.300 nan 0.000 0.479 210 N N 1.141 119.989 118.700 0.246 0.000 2.443 210 N HA 0.326 5.066 4.740 0.000 0.000 0.295 210 N C -1.057 174.594 175.510 0.235 0.000 1.076 210 N CA -0.823 52.297 53.050 0.115 0.000 0.919 210 N CB 1.892 40.438 38.487 0.097 0.000 1.176 210 N HN 0.704 nan 8.380 nan 0.000 0.487 211 R N -0.275 120.273 120.500 0.080 0.000 2.537 211 R HA 0.363 4.703 4.340 0.000 0.000 0.280 211 R C 0.965 177.322 176.300 0.096 0.000 1.058 211 R CA 0.058 56.195 56.100 0.063 0.000 1.057 211 R CB -0.365 29.802 30.300 -0.222 0.000 0.973 211 R HN 0.702 nan 8.270 nan 0.000 0.438 212 G N 0.798 109.695 108.800 0.161 0.000 2.249 212 G HA2 -0.264 3.696 3.960 0.000 0.000 0.273 212 G HA3 -0.264 3.696 3.960 0.000 0.000 0.273 212 G C -0.454 174.506 174.900 0.100 0.000 1.036 212 G CA 0.345 45.518 45.100 0.122 0.000 0.824 212 G HN 0.667 nan 8.290 nan 0.000 0.504 213 E N -1.348 118.928 120.200 0.127 0.000 2.299 213 E HA 0.507 4.857 4.350 0.000 0.000 0.265 213 E C 0.378 177.028 176.600 0.083 0.000 0.911 213 E CA -0.504 55.957 56.400 0.100 0.000 0.789 213 E CB 2.155 31.924 29.700 0.116 0.000 1.246 213 E HN 0.231 nan 8.360 nan 0.000 0.427 214 C N 0.000 119.334 119.300 0.057 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.040 59.018 0.036 0.000 1.963 214 C CB 0.000 27.757 27.740 0.028 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568