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 3ls6_1_B DATA FIRST_RESID 10 DATA SEQUENCE GTPFERVELA LDALREGRGV MVLDDEDREN EGDMIFPAET MTVEQMALTI DATA SEQUENCE RHGSGIVCLC ITEDRRKQLD LPMMVENNTS AYGTGFTVTI EAAEGVTTGV DATA SEQUENCE SAADRVTTVR AAIKDGAKPS DLNRPGHVFP LRAQAGGVLT RGGHTEATID DATA SEQUENCE LMTLAGFKPA GVLCELTNDD GTMARAPECI AFAGQHNMAV VTIEDLVAYR DATA SEQUENCE QAH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 10 G C 0.000 174.908 174.900 0.013 0.000 0.946 10 G CA 0.000 45.109 45.100 0.015 0.000 0.502 11 T N -1.423 113.142 114.554 0.018 0.000 2.881 11 T HA 0.623 4.972 4.350 -0.002 0.000 0.278 11 T C -1.660 173.071 174.700 0.051 0.000 0.982 11 T CA -1.301 60.800 62.100 0.003 0.000 0.989 11 T CB 2.191 71.036 68.868 -0.038 0.000 1.058 11 T HN 0.124 nan 8.240 nan 0.000 0.529 12 P HA -0.051 nan 4.420 nan 0.000 0.215 12 P C 1.232 178.753 177.300 0.369 0.000 1.157 12 P CA 1.024 64.225 63.100 0.169 0.000 0.868 12 P CB -0.117 31.682 31.700 0.165 0.000 0.788 13 F N -0.112 119.922 119.950 0.138 0.000 2.234 13 F HA -0.081 4.445 4.527 -0.002 0.000 0.299 13 F C 2.203 178.081 175.800 0.130 0.000 1.087 13 F CA 0.586 58.730 58.000 0.240 0.000 1.340 13 F CB -1.490 37.674 39.000 0.272 0.000 1.031 13 F HN 0.069 nan 8.300 nan 0.000 0.500 14 E N -0.052 120.311 120.200 0.271 0.000 2.047 14 E HA -0.168 4.182 4.350 -0.002 0.000 0.191 14 E C 2.374 179.019 176.600 0.076 0.000 0.987 14 E CA 0.763 57.249 56.400 0.142 0.000 0.799 14 E CB -0.109 29.648 29.700 0.096 0.000 0.752 14 E HN 0.335 nan 8.360 nan 0.000 0.449 15 R N 0.388 120.930 120.500 0.070 0.000 2.096 15 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 15 R C 2.433 178.716 176.300 -0.029 0.000 1.127 15 R CA 1.068 57.182 56.100 0.023 0.000 0.968 15 R CB -0.321 29.996 30.300 0.028 0.000 0.861 15 R HN 0.070 nan 8.270 nan 0.000 0.440 16 V N 0.920 120.797 119.914 -0.062 0.000 2.261 16 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 16 V C 2.131 178.070 176.094 -0.258 0.000 1.047 16 V CA 1.940 64.087 62.300 -0.256 0.000 1.015 16 V CB -0.442 31.021 31.823 -0.599 0.000 0.642 16 V HN 0.233 nan 8.190 nan 0.000 0.446 17 E N 0.009 120.111 120.200 -0.165 0.000 2.085 17 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 17 E C 1.937 178.506 176.600 -0.052 0.000 0.994 17 E CA 1.160 57.508 56.400 -0.088 0.000 0.801 17 E CB -0.363 29.352 29.700 0.025 0.000 0.743 17 E HN 0.309 nan 8.360 nan 0.000 0.453 18 L N 0.019 121.225 121.223 -0.028 0.000 2.083 18 L HA -0.061 4.279 4.340 -0.002 0.000 0.209 18 L C 2.177 179.030 176.870 -0.028 0.000 1.083 18 L CA 1.880 56.711 54.840 -0.016 0.000 0.752 18 L CB -1.352 40.705 42.059 -0.004 0.000 0.899 18 L HN 0.178 nan 8.230 nan 0.000 0.433 19 A N -0.760 122.029 122.820 -0.052 0.000 1.898 19 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 19 A C 2.295 179.852 177.584 -0.045 0.000 1.181 19 A CA 1.409 53.412 52.037 -0.057 0.000 0.620 19 A CB -0.624 18.328 19.000 -0.080 0.000 0.819 19 A HN 0.392 nan 8.150 nan 0.000 0.442 20 L N -0.441 120.743 121.223 -0.066 0.000 2.046 20 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 20 L C 2.053 178.930 176.870 0.012 0.000 1.077 20 L CA 1.479 56.300 54.840 -0.032 0.000 0.747 20 L CB -0.872 41.141 42.059 -0.075 0.000 0.896 20 L HN 0.291 nan 8.230 nan 0.000 0.432 21 D N 0.492 120.891 120.400 -0.001 0.000 2.117 21 D HA -0.155 4.484 4.640 -0.002 0.000 0.197 21 D C 2.259 178.580 176.300 0.036 0.000 0.987 21 D CA 1.551 55.561 54.000 0.016 0.000 0.829 21 D CB -0.049 40.756 40.800 0.009 0.000 0.961 21 D HN 0.316 nan 8.370 nan 0.000 0.460 22 A N 0.744 123.578 122.820 0.024 0.000 1.877 22 A HA -0.126 4.193 4.320 -0.002 0.000 0.216 22 A C 2.417 180.037 177.584 0.061 0.000 1.186 22 A CA 0.954 53.008 52.037 0.029 0.000 0.620 22 A CB -0.814 18.186 19.000 0.001 0.000 0.822 22 A HN 0.200 nan 8.150 nan 0.000 0.443 23 L N -1.171 120.097 121.223 0.074 0.000 2.046 23 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 23 L C 2.828 179.876 176.870 0.298 0.000 1.077 23 L CA 1.640 56.562 54.840 0.138 0.000 0.747 23 L CB -0.474 41.680 42.059 0.158 0.000 0.896 23 L HN 0.326 nan 8.230 nan 0.000 0.432 24 R N 0.076 120.739 120.500 0.271 0.000 2.120 24 R HA -0.144 4.195 4.340 -0.002 0.000 0.234 24 R C 1.775 178.178 176.300 0.172 0.000 1.123 24 R CA 1.085 57.321 56.100 0.227 0.000 0.975 24 R CB -0.153 30.181 30.300 0.057 0.000 0.866 24 R HN 0.422 nan 8.270 nan 0.000 0.446 25 E N -0.637 119.637 120.200 0.123 0.000 2.489 25 E HA 0.070 4.419 4.350 -0.002 0.000 0.193 25 E C 0.582 177.243 176.600 0.100 0.000 1.057 25 E CA 0.304 56.759 56.400 0.092 0.000 0.866 25 E CB 0.639 30.375 29.700 0.061 0.000 0.916 25 E HN 0.497 nan 8.360 nan 0.000 0.500 26 G N 1.930 110.808 108.800 0.130 0.000 2.137 26 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.237 26 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.237 26 G C 0.079 175.063 174.900 0.140 0.000 1.002 26 G CA -0.004 45.170 45.100 0.122 0.000 0.702 26 G HN 0.141 nan 8.290 nan 0.000 0.515 27 R N -0.234 120.341 120.500 0.125 0.000 2.643 27 R HA 0.606 4.945 4.340 -0.002 0.000 0.272 27 R C 1.018 177.368 176.300 0.083 0.000 0.995 27 R CA -0.118 56.056 56.100 0.123 0.000 1.032 27 R CB 1.060 31.399 30.300 0.064 0.000 1.126 27 R HN 0.243 nan 8.270 nan 0.000 0.505 28 G N 0.133 108.941 108.800 0.013 0.000 2.580 28 G HA2 0.432 4.391 3.960 -0.002 0.000 0.278 28 G HA3 0.432 4.391 3.960 -0.002 0.000 0.278 28 G C -0.886 173.845 174.900 -0.282 0.000 1.212 28 G CA -0.412 44.410 45.100 -0.464 0.000 0.939 28 G HN 0.267 nan 8.290 nan 0.000 0.513 29 V N 1.305 121.008 119.914 -0.352 0.000 2.656 29 V HA 0.369 4.488 4.120 -0.002 0.000 0.307 29 V C -0.336 175.662 176.094 -0.160 0.000 1.051 29 V CA -0.836 61.355 62.300 -0.181 0.000 0.893 29 V CB 1.914 33.656 31.823 -0.135 0.000 0.999 29 V HN 0.612 nan 8.190 nan 0.000 0.426 30 M N 4.542 124.103 119.600 -0.064 0.000 2.084 30 M HA 0.430 4.909 4.480 -0.002 0.000 0.351 30 M C -0.687 175.607 176.300 -0.011 0.000 1.240 30 M CA -0.302 54.985 55.300 -0.021 0.000 1.083 30 M CB 1.128 33.756 32.600 0.048 0.000 1.593 30 M HN 0.351 nan 8.290 nan 0.000 0.463 31 V N 6.105 126.020 119.914 0.001 0.000 2.347 31 V HA 0.452 4.571 4.120 -0.002 0.000 0.280 31 V C 0.036 176.220 176.094 0.149 0.000 1.021 31 V CA -0.659 61.679 62.300 0.064 0.000 0.847 31 V CB 1.507 33.397 31.823 0.113 0.000 0.990 31 V HN 0.678 nan 8.190 nan 0.000 0.444 32 L N 5.520 126.802 121.223 0.099 0.000 2.295 32 L HA 0.547 4.886 4.340 -0.002 0.000 0.285 32 L C 0.219 177.108 176.870 0.031 0.000 1.035 32 L CA -0.616 54.288 54.840 0.108 0.000 0.806 32 L CB 1.405 43.491 42.059 0.046 0.000 1.214 32 L HN 0.702 nan 8.230 nan 0.000 0.426 33 D N 0.939 121.325 120.400 -0.024 0.000 2.466 33 D HA 0.119 4.758 4.640 -0.002 0.000 0.262 33 D C -0.448 175.802 176.300 -0.083 0.000 1.177 33 D CA -0.614 53.263 54.000 -0.206 0.000 1.035 33 D CB 0.652 41.157 40.800 -0.490 0.000 1.105 33 D HN 0.249 nan 8.370 nan 0.000 0.551 34 D N -0.101 120.252 120.400 -0.078 0.000 2.506 34 D HA -0.045 4.594 4.640 -0.002 0.000 0.234 34 D C 1.021 177.315 176.300 -0.011 0.000 1.143 34 D CA 0.222 54.205 54.000 -0.028 0.000 0.871 34 D CB 0.576 41.367 40.800 -0.014 0.000 1.190 34 D HN 0.563 nan 8.370 nan 0.000 0.459 35 E N 1.008 121.210 120.200 0.003 0.000 2.160 35 E HA -0.223 4.126 4.350 -0.002 0.000 0.195 35 E C 0.866 177.480 176.600 0.023 0.000 0.991 35 E CA 1.126 57.533 56.400 0.012 0.000 0.810 35 E CB 0.233 29.941 29.700 0.013 0.000 0.742 35 E HN 0.506 nan 8.360 nan 0.000 0.466 36 D N -0.694 119.723 120.400 0.028 0.000 2.340 36 D HA -0.061 4.578 4.640 -0.002 0.000 0.220 36 D C 1.400 177.747 176.300 0.079 0.000 1.039 36 D CA 0.153 54.180 54.000 0.045 0.000 0.866 36 D CB 0.013 40.835 40.800 0.035 0.000 0.913 36 D HN 0.115 nan 8.370 nan 0.000 0.523 37 R N 0.354 120.896 120.500 0.070 0.000 1.752 37 R HA 0.204 4.543 4.340 -0.002 0.000 0.123 37 R C 1.429 177.769 176.300 0.067 0.000 1.996 37 R CA -0.175 55.998 56.100 0.121 0.000 1.800 37 R CB 0.306 30.626 30.300 0.033 0.000 1.356 37 R HN -0.125 nan 8.270 nan 0.000 0.507 38 E N 0.748 120.857 120.200 -0.152 0.000 2.230 38 E HA -0.056 4.293 4.350 -0.002 0.000 0.192 38 E C -0.216 176.350 176.600 -0.057 0.000 0.987 38 E CA 0.142 56.405 56.400 -0.228 0.000 0.841 38 E CB 0.071 29.571 29.700 -0.334 0.000 0.783 38 E HN 0.485 nan 8.360 nan 0.000 0.481 39 N N 1.321 120.007 118.700 -0.022 0.000 2.727 39 N HA -0.201 4.538 4.740 -0.002 0.000 0.249 39 N C -1.191 174.324 175.510 0.008 0.000 1.048 39 N CA 0.208 53.260 53.050 0.003 0.000 0.714 39 N CB -0.407 38.086 38.487 0.011 0.000 0.959 39 N HN 0.243 nan 8.380 nan 0.000 0.544 40 E N -0.764 119.459 120.200 0.038 0.000 2.277 40 E HA 0.553 4.902 4.350 -0.002 0.000 0.266 40 E C 0.110 176.741 176.600 0.052 0.000 0.901 40 E CA -0.757 55.655 56.400 0.021 0.000 0.782 40 E CB 1.819 31.505 29.700 -0.023 0.000 1.228 40 E HN 0.299 nan 8.360 nan 0.000 0.424 41 G N 1.578 110.348 108.800 -0.051 0.000 2.370 41 G HA2 0.372 4.331 3.960 -0.002 0.000 0.317 41 G HA3 0.372 4.331 3.960 -0.002 0.000 0.317 41 G C -0.995 173.775 174.900 -0.216 0.000 1.162 41 G CA -0.440 44.620 45.100 -0.066 0.000 0.922 41 G HN 0.295 nan 8.290 nan 0.000 0.454 42 D N 2.260 122.469 120.400 -0.317 0.000 2.256 42 D HA 0.322 4.961 4.640 -0.002 0.000 0.240 42 D C 0.900 177.092 176.300 -0.180 0.000 1.062 42 D CA -0.222 53.571 54.000 -0.345 0.000 0.832 42 D CB 1.742 42.203 40.800 -0.564 0.000 1.135 42 D HN 0.493 nan 8.370 nan 0.000 0.484 43 M N 2.096 121.612 119.600 -0.140 0.000 2.200 43 M HA 0.495 4.974 4.480 -0.002 0.000 0.355 43 M C -0.524 175.660 176.300 -0.192 0.000 1.283 43 M CA -0.235 54.985 55.300 -0.133 0.000 1.124 43 M CB 0.552 33.157 32.600 0.008 0.000 1.625 43 M HN 0.371 nan 8.290 nan 0.000 0.463 44 I N 0.327 120.659 120.570 -0.397 0.000 2.730 44 I HA 0.848 5.017 4.170 -0.002 0.000 0.298 44 I C -1.992 173.726 176.117 -0.666 0.000 1.089 44 I CA -0.810 60.293 61.300 -0.328 0.000 1.041 44 I CB 2.197 40.098 38.000 -0.166 0.000 1.235 44 I HN 0.766 nan 8.210 nan 0.000 0.423 45 F N 2.630 122.544 119.950 -0.061 0.000 2.613 45 F HA 0.644 5.170 4.527 -0.002 0.000 0.310 45 F C -2.605 173.093 175.800 -0.170 0.000 1.085 45 F CA -2.351 55.589 58.000 -0.101 0.000 0.945 45 F CB 1.922 40.874 39.000 -0.080 0.000 1.298 45 F HN 0.241 nan 8.300 nan 0.000 0.455 46 P HA 0.168 nan 4.420 nan 0.000 0.271 46 P C -0.005 177.178 177.300 -0.194 0.000 1.216 46 P CA 0.079 62.962 63.100 -0.362 0.000 0.771 46 P CB 1.082 32.139 31.700 -1.071 0.000 0.864 47 A N 3.530 126.269 122.820 -0.135 0.000 1.972 47 A HA -0.210 4.109 4.320 -0.002 0.000 0.219 47 A C 1.815 179.355 177.584 -0.074 0.000 1.169 47 A CA 1.565 53.562 52.037 -0.067 0.000 0.635 47 A CB -1.005 17.975 19.000 -0.033 0.000 0.810 47 A HN 0.595 nan 8.150 nan 0.000 0.446 48 E N -0.987 119.151 120.200 -0.104 0.000 2.208 48 E HA -0.097 4.252 4.350 -0.002 0.000 0.193 48 E C 1.753 178.333 176.600 -0.034 0.000 0.988 48 E CA 1.457 57.836 56.400 -0.034 0.000 0.828 48 E CB -0.031 29.704 29.700 0.058 0.000 0.763 48 E HN 0.833 nan 8.360 nan 0.000 0.478 49 T N -2.730 111.765 114.554 -0.099 0.000 3.004 49 T HA 0.206 4.555 4.350 -0.002 0.000 0.266 49 T C 0.629 175.293 174.700 -0.059 0.000 0.986 49 T CA -0.460 61.612 62.100 -0.047 0.000 0.902 49 T CB 0.084 68.944 68.868 -0.012 0.000 1.118 49 T HN -0.076 nan 8.240 nan 0.000 0.522 50 M N 4.316 123.866 119.600 -0.085 0.000 2.251 50 M HA 0.220 4.699 4.480 -0.002 0.000 0.343 50 M C 0.336 176.542 176.300 -0.158 0.000 1.245 50 M CA 0.336 55.546 55.300 -0.150 0.000 1.061 50 M CB 0.672 33.173 32.600 -0.165 0.000 1.723 50 M HN 0.482 nan 8.290 nan 0.000 0.449 51 T N 1.153 115.583 114.554 -0.206 0.000 2.912 51 T HA 0.343 4.692 4.350 -0.002 0.000 0.280 51 T C 1.040 175.641 174.700 -0.166 0.000 0.989 51 T CA -1.158 60.854 62.100 -0.147 0.000 0.995 51 T CB 1.245 70.043 68.868 -0.116 0.000 1.077 51 T HN 0.527 nan 8.240 nan 0.000 0.531 52 V N 1.120 120.967 119.914 -0.112 0.000 2.392 52 V HA -0.145 3.974 4.120 -0.002 0.000 0.249 52 V C 2.756 178.783 176.094 -0.112 0.000 1.059 52 V CA 2.062 64.301 62.300 -0.101 0.000 1.051 52 V CB -1.081 30.700 31.823 -0.069 0.000 0.658 52 V HN 0.946 nan 8.190 nan 0.000 0.455 53 E N -0.306 119.831 120.200 -0.105 0.000 2.077 53 E HA -0.260 4.089 4.350 -0.002 0.000 0.193 53 E C 2.367 178.879 176.600 -0.146 0.000 0.989 53 E CA 1.313 57.656 56.400 -0.095 0.000 0.800 53 E CB -0.160 29.503 29.700 -0.062 0.000 0.746 53 E HN 0.665 nan 8.360 nan 0.000 0.452 54 Q N -0.204 119.444 119.800 -0.254 0.000 2.124 54 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 54 Q C 2.107 177.853 176.000 -0.424 0.000 0.977 54 Q CA 1.294 56.807 55.803 -0.483 0.000 0.850 54 Q CB -0.096 28.055 28.738 -0.978 0.000 0.901 54 Q HN 0.216 nan 8.270 nan 0.000 0.429 55 M N 0.518 119.937 119.600 -0.302 0.000 2.132 55 M HA -0.090 4.389 4.480 -0.002 0.000 0.263 55 M C 1.962 178.202 176.300 -0.101 0.000 1.065 55 M CA 1.789 56.984 55.300 -0.175 0.000 1.122 55 M CB -0.397 32.126 32.600 -0.129 0.000 1.365 55 M HN 0.151 nan 8.290 nan 0.000 0.411 56 A N -0.033 122.730 122.820 -0.095 0.000 1.908 56 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 56 A C 2.148 179.699 177.584 -0.056 0.000 1.181 56 A CA 1.890 53.888 52.037 -0.066 0.000 0.627 56 A CB -1.277 17.688 19.000 -0.059 0.000 0.818 56 A HN 0.595 nan 8.150 nan 0.000 0.445 57 L N 0.538 121.732 121.223 -0.049 0.000 2.042 57 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 57 L C 2.760 179.666 176.870 0.060 0.000 1.076 57 L CA 3.100 57.944 54.840 0.007 0.000 0.749 57 L CB -0.982 41.081 42.059 0.007 0.000 0.893 57 L HN 0.592 nan 8.230 nan 0.000 0.432 58 T N -3.089 111.495 114.554 0.050 0.000 2.904 58 T HA -0.111 4.238 4.350 -0.002 0.000 0.267 58 T C 1.971 176.687 174.700 0.027 0.000 1.059 58 T CA 1.538 63.690 62.100 0.085 0.000 1.137 58 T CB -0.730 68.211 68.868 0.121 0.000 0.879 58 T HN 0.386 nan 8.240 nan 0.000 0.467 59 I N 0.941 121.509 120.570 -0.005 0.000 2.286 59 I HA 0.000 4.169 4.170 -0.002 0.000 0.245 59 I C 2.981 179.063 176.117 -0.059 0.000 1.104 59 I CA 1.023 62.312 61.300 -0.017 0.000 1.397 59 I CB -0.306 37.684 38.000 -0.017 0.000 1.072 59 I HN 0.169 nan 8.210 nan 0.000 0.417 60 R N 0.636 121.068 120.500 -0.112 0.000 2.083 60 R HA -0.179 4.160 4.340 -0.002 0.000 0.237 60 R C 2.016 178.111 176.300 -0.343 0.000 1.137 60 R CA 1.956 57.902 56.100 -0.256 0.000 0.951 60 R CB -0.437 29.645 30.300 -0.363 0.000 0.851 60 R HN 0.390 nan 8.270 nan 0.000 0.434 61 H N -1.430 117.639 119.070 -0.002 0.000 2.705 61 H HA 0.364 4.919 4.556 -0.002 0.000 0.269 61 H C 0.545 175.779 175.328 -0.156 0.000 0.998 61 H CA 0.521 56.529 56.048 -0.066 0.000 1.193 61 H CB 0.332 30.061 29.762 -0.055 0.000 1.485 61 H HN 0.327 nan 8.280 nan 0.000 0.521 62 G N 0.182 108.969 108.800 -0.022 0.000 2.537 62 G HA2 0.173 4.132 3.960 -0.002 0.000 0.297 62 G HA3 0.173 4.132 3.960 -0.002 0.000 0.297 62 G C 1.110 175.984 174.900 -0.043 0.000 1.310 62 G CA 0.188 45.254 45.100 -0.056 0.000 1.027 62 G HN 0.251 nan 8.290 nan 0.000 0.505 63 S N -1.783 113.889 115.700 -0.048 0.000 2.469 63 S HA 0.153 4.622 4.470 -0.002 0.000 0.238 63 S C 2.046 176.633 174.600 -0.021 0.000 0.998 63 S CA 1.250 59.426 58.200 -0.040 0.000 0.957 63 S CB -0.330 62.838 63.200 -0.053 0.000 0.764 63 S HN 2.374 nan 8.310 nan 0.000 0.514 64 G N 1.042 109.842 108.800 0.000 0.000 2.212 64 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.266 64 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.266 64 G C 0.123 175.070 174.900 0.079 0.000 0.978 64 G CA 0.316 45.438 45.100 0.037 0.000 0.632 64 G HN 0.644 nan 8.290 nan 0.000 0.537 65 I N 2.138 122.719 120.570 0.019 0.000 2.224 65 I HA 0.308 4.477 4.170 -0.002 0.000 0.293 65 I C 0.419 176.609 176.117 0.121 0.000 1.155 65 I CA -0.544 60.736 61.300 -0.034 0.000 1.297 65 I CB 0.859 38.706 38.000 -0.255 0.000 1.487 65 I HN -0.093 nan 8.210 nan 0.000 0.564 66 V N 4.930 125.019 119.914 0.292 0.000 2.406 66 V HA 0.207 4.326 4.120 -0.002 0.000 0.272 66 V C 0.246 176.524 176.094 0.307 0.000 1.043 66 V CA -0.383 62.053 62.300 0.226 0.000 0.915 66 V CB 1.048 32.967 31.823 0.159 0.000 0.988 66 V HN 0.697 nan 8.190 nan 0.000 0.466 67 C N 5.623 125.041 119.300 0.196 0.000 2.454 67 C HA 0.689 5.148 4.460 -0.002 0.000 0.336 67 C C -0.057 174.993 174.990 0.099 0.000 1.189 67 C CA -0.724 58.404 59.018 0.184 0.000 1.877 67 C CB 1.317 29.105 27.740 0.079 0.000 2.348 67 C HN 0.771 nan 8.230 nan 0.000 0.508 68 L N 2.696 123.967 121.223 0.080 0.000 2.295 68 L HA 0.515 4.854 4.340 -0.002 0.000 0.281 68 L C -0.491 176.389 176.870 0.017 0.000 1.018 68 L CA 0.036 54.900 54.840 0.040 0.000 0.841 68 L CB 0.208 42.287 42.059 0.032 0.000 1.218 68 L HN 0.818 nan 8.230 nan 0.000 0.424 69 C N 6.607 125.909 119.300 0.003 0.000 2.499 69 C HA 0.635 5.094 4.460 -0.002 0.000 0.386 69 C C 0.466 175.455 174.990 -0.001 0.000 1.293 69 C CA -0.670 58.342 59.018 -0.010 0.000 1.884 69 C CB -1.236 26.497 27.740 -0.013 0.000 2.509 69 C HN 0.801 nan 8.230 nan 0.000 0.566 70 I N 0.820 121.390 120.570 -0.001 0.000 3.074 70 I HA 0.725 4.894 4.170 -0.002 0.000 0.310 70 I C 0.151 176.272 176.117 0.007 0.000 1.153 70 I CA -0.446 60.858 61.300 0.007 0.000 0.993 70 I CB 1.988 39.994 38.000 0.011 0.000 1.237 70 I HN 0.548 nan 8.210 nan 0.000 0.443 71 T N -1.371 113.190 114.554 0.012 0.000 2.816 71 T HA 0.244 4.593 4.350 -0.002 0.000 0.282 71 T C 0.783 175.490 174.700 0.013 0.000 0.993 71 T CA 0.045 62.152 62.100 0.012 0.000 0.994 71 T CB 1.690 70.568 68.868 0.015 0.000 1.025 71 T HN 0.871 nan 8.240 nan 0.000 0.529 72 E N 0.448 120.655 120.200 0.012 0.000 2.118 72 E HA -0.174 4.175 4.350 -0.002 0.000 0.195 72 E C 1.424 178.033 176.600 0.014 0.000 0.992 72 E CA 1.716 58.124 56.400 0.013 0.000 0.804 72 E CB -0.484 29.224 29.700 0.013 0.000 0.741 72 E HN 0.697 nan 8.360 nan 0.000 0.458 73 D N -0.498 119.910 120.400 0.014 0.000 2.144 73 D HA -0.148 4.491 4.640 -0.002 0.000 0.199 73 D C 1.972 178.280 176.300 0.014 0.000 0.984 73 D CA 1.107 55.115 54.000 0.014 0.000 0.834 73 D CB -0.248 40.560 40.800 0.013 0.000 0.955 73 D HN 0.085 nan 8.370 nan 0.000 0.465 74 R N 1.163 121.672 120.500 0.015 0.000 2.073 74 R HA 0.018 4.357 4.340 -0.002 0.000 0.229 74 R C 2.087 178.396 176.300 0.015 0.000 1.120 74 R CA 1.082 57.191 56.100 0.015 0.000 0.967 74 R CB -0.289 30.021 30.300 0.016 0.000 0.862 74 R HN 0.019 nan 8.270 nan 0.000 0.436 75 R N 0.616 121.125 120.500 0.016 0.000 2.083 75 R HA -0.157 4.183 4.340 -0.002 0.000 0.237 75 R C 1.762 178.072 176.300 0.017 0.000 1.137 75 R CA 2.131 58.242 56.100 0.018 0.000 0.951 75 R CB -0.122 30.190 30.300 0.020 0.000 0.851 75 R HN 0.218 nan 8.270 nan 0.000 0.434 76 K N 0.135 120.544 120.400 0.015 0.000 2.025 76 K HA -0.209 4.110 4.320 -0.002 0.000 0.207 76 K C 2.244 178.851 176.600 0.012 0.000 1.049 76 K CA 1.597 57.892 56.287 0.014 0.000 0.933 76 K CB -0.207 32.300 32.500 0.013 0.000 0.714 76 K HN 0.308 nan 8.250 nan 0.000 0.438 77 Q N 1.044 120.851 119.800 0.012 0.000 2.112 77 Q HA -0.168 4.171 4.340 -0.002 0.000 0.206 77 Q C 1.773 177.779 176.000 0.010 0.000 0.987 77 Q CA 1.397 57.206 55.803 0.011 0.000 0.858 77 Q CB -0.003 28.741 28.738 0.011 0.000 0.905 77 Q HN 0.317 nan 8.270 nan 0.000 0.420 78 L N 0.160 121.390 121.223 0.011 0.000 2.558 78 L HA 0.027 4.366 4.340 -0.002 0.000 0.225 78 L C 0.205 177.081 176.870 0.009 0.000 1.128 78 L CA 0.029 54.875 54.840 0.009 0.000 0.868 78 L CB 0.026 42.091 42.059 0.010 0.000 1.006 78 L HN 0.273 nan 8.230 nan 0.000 0.454 79 D N 1.322 121.728 120.400 0.011 0.000 2.697 79 D HA -0.211 4.428 4.640 -0.002 0.000 0.238 79 D C -0.487 175.821 176.300 0.014 0.000 1.152 79 D CA 0.625 54.632 54.000 0.012 0.000 0.666 79 D CB -0.969 39.836 40.800 0.009 0.000 1.037 79 D HN 0.178 nan 8.370 nan 0.000 0.423 80 L N 0.939 122.172 121.223 0.018 0.000 2.283 80 L HA 0.447 4.786 4.340 -0.002 0.000 0.281 80 L C -1.811 175.077 176.870 0.029 0.000 1.033 80 L CA -1.872 52.982 54.840 0.023 0.000 0.848 80 L CB 1.210 43.285 42.059 0.027 0.000 1.226 80 L HN -0.054 nan 8.230 nan 0.000 0.429 81 P HA 0.028 nan 4.420 nan 0.000 0.268 81 P C -0.077 177.251 177.300 0.046 0.000 1.208 81 P CA -0.232 62.887 63.100 0.032 0.000 0.777 81 P CB 0.406 32.122 31.700 0.027 0.000 0.875 82 M N 2.434 122.063 119.600 0.049 0.000 2.252 82 M HA 0.035 4.514 4.480 -0.002 0.000 0.333 82 M C 1.667 178.010 176.300 0.072 0.000 1.111 82 M CA 0.610 55.950 55.300 0.067 0.000 1.140 82 M CB -0.399 32.237 32.600 0.059 0.000 1.538 82 M HN 0.550 nan 8.290 nan 0.000 0.448 83 M N 2.480 122.141 119.600 0.101 0.000 2.117 83 M HA -0.067 4.412 4.480 -0.002 0.000 0.262 83 M C 0.355 176.688 176.300 0.055 0.000 1.065 83 M CA 1.359 56.709 55.300 0.083 0.000 1.114 83 M CB 0.368 33.031 32.600 0.105 0.000 1.361 83 M HN 0.564 nan 8.290 nan 0.000 0.408 84 V N -2.597 117.354 119.914 0.061 0.000 2.914 84 V HA 0.398 4.517 4.120 -0.002 0.000 0.314 84 V C -0.002 176.116 176.094 0.040 0.000 1.084 84 V CA -0.850 61.475 62.300 0.042 0.000 0.963 84 V CB 1.838 33.682 31.823 0.035 0.000 1.025 84 V HN 0.251 nan 8.190 nan 0.000 0.432 85 E N 1.604 121.821 120.200 0.029 0.000 2.060 85 E HA 0.049 4.398 4.350 -0.002 0.000 0.189 85 E C 0.864 177.478 176.600 0.024 0.000 0.974 85 E CA 1.083 57.498 56.400 0.025 0.000 0.808 85 E CB -0.077 29.635 29.700 0.019 0.000 0.768 85 E HN 0.798 nan 8.360 nan 0.000 0.453 86 N N 2.058 120.770 118.700 0.021 0.000 2.719 86 N HA -0.021 4.718 4.740 -0.002 0.000 0.243 86 N C -1.074 174.450 175.510 0.023 0.000 1.104 86 N CA -0.117 52.943 53.050 0.018 0.000 0.981 86 N CB -0.204 38.290 38.487 0.012 0.000 1.290 86 N HN -0.035 nan 8.380 nan 0.000 0.513 87 N N 1.801 120.520 118.700 0.031 0.000 2.399 87 N HA -0.010 4.729 4.740 -0.002 0.000 0.259 87 N C 0.272 175.800 175.510 0.031 0.000 1.160 87 N CA 0.212 53.287 53.050 0.042 0.000 0.946 87 N CB 0.469 38.990 38.487 0.057 0.000 1.156 87 N HN 0.505 nan 8.380 nan 0.000 0.489 88 T N -1.078 113.491 114.554 0.025 0.000 3.092 88 T HA 0.073 4.422 4.350 -0.002 0.000 0.258 88 T C 0.764 175.471 174.700 0.011 0.000 1.031 88 T CA -0.558 61.548 62.100 0.011 0.000 0.925 88 T CB -0.382 68.488 68.868 0.003 0.000 1.036 88 T HN 0.374 nan 8.240 nan 0.000 0.544 89 S N 0.918 116.640 115.700 0.037 0.000 2.563 89 S HA 0.496 4.965 4.470 -0.002 0.000 0.284 89 S C 1.812 176.418 174.600 0.011 0.000 1.331 89 S CA -0.240 57.992 58.200 0.055 0.000 1.047 89 S CB 0.913 64.188 63.200 0.126 0.000 0.859 89 S HN 0.474 nan 8.310 nan 0.000 0.514 90 A N 2.213 125.016 122.820 -0.029 0.000 1.948 90 A HA -0.074 4.245 4.320 -0.002 0.000 0.220 90 A C 1.396 178.743 177.584 -0.396 0.000 1.177 90 A CA 1.419 53.319 52.037 -0.228 0.000 0.636 90 A CB -0.961 17.863 19.000 -0.292 0.000 0.815 90 A HN 0.960 nan 8.150 nan 0.000 0.449 91 Y N -1.343 118.978 120.300 0.033 0.000 2.467 91 Y HA 0.399 4.948 4.550 -0.001 0.000 0.250 91 Y C 1.601 177.516 175.900 0.026 0.000 1.155 91 Y CA -0.066 58.050 58.100 0.027 0.000 1.249 91 Y CB 0.105 38.584 38.460 0.030 0.000 1.146 91 Y HN 0.409 nan 8.280 nan 0.000 0.524 92 G N 1.355 110.230 108.800 0.123 0.000 2.273 92 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.280 92 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.280 92 G C 0.040 175.000 174.900 0.099 0.000 1.047 92 G CA 0.422 45.577 45.100 0.092 0.000 0.869 92 G HN 0.241 nan 8.290 nan 0.000 0.502 93 T N 0.256 114.891 114.554 0.135 0.000 2.888 93 T HA 0.452 4.801 4.350 -0.002 0.000 0.301 93 T C 1.398 176.128 174.700 0.049 0.000 1.001 93 T CA 0.625 62.766 62.100 0.068 0.000 1.147 93 T CB 1.579 70.513 68.868 0.110 0.000 0.931 93 T HN 1.012 nan 8.240 nan 0.000 0.541 94 G N 2.804 111.561 108.800 -0.071 0.000 3.581 94 G HA2 0.339 4.298 3.960 -0.002 0.000 0.255 94 G HA3 0.339 4.298 3.960 -0.002 0.000 0.255 94 G C -0.086 174.799 174.900 -0.024 0.000 1.121 94 G CA -0.544 44.543 45.100 -0.021 0.000 1.739 94 G HN 0.615 nan 8.290 nan 0.000 0.646 95 F N 1.877 121.859 119.950 0.053 0.000 2.578 95 F HA 0.236 4.763 4.527 -0.001 0.000 0.376 95 F C 1.696 177.534 175.800 0.062 0.000 1.085 95 F CA 0.038 58.080 58.000 0.070 0.000 1.260 95 F CB 0.866 39.911 39.000 0.074 0.000 1.095 95 F HN 0.174 nan 8.300 nan 0.000 0.573 96 T N 0.144 114.845 114.554 0.244 0.000 2.849 96 T HA 0.526 4.875 4.350 -0.002 0.000 0.276 96 T C 0.051 174.850 174.700 0.166 0.000 0.971 96 T CA -1.056 61.140 62.100 0.160 0.000 0.949 96 T CB 0.897 69.824 68.868 0.099 0.000 1.093 96 T HN 0.258 nan 8.240 nan 0.000 0.545 97 V N 2.519 122.492 119.914 0.098 0.000 2.814 97 V HA 0.217 4.336 4.120 -0.002 0.000 0.307 97 V C 1.469 177.596 176.094 0.056 0.000 1.089 97 V CA 0.329 62.668 62.300 0.066 0.000 1.212 97 V CB 0.361 32.205 31.823 0.035 0.000 0.912 97 V HN 1.240 nan 8.190 nan 0.000 0.497 98 T N 3.873 118.440 114.554 0.021 0.000 2.849 98 T HA 0.727 5.076 4.350 -0.002 0.000 0.284 98 T C -0.403 174.241 174.700 -0.093 0.000 1.004 98 T CA -0.555 61.505 62.100 -0.067 0.000 1.021 98 T CB 1.239 69.999 68.868 -0.179 0.000 1.013 98 T HN 0.701 nan 8.240 nan 0.000 0.527 99 I N -2.268 118.218 120.570 -0.139 0.000 2.865 99 I HA 0.924 5.093 4.170 -0.002 0.000 0.302 99 I C -1.103 174.966 176.117 -0.080 0.000 1.140 99 I CA -1.298 59.952 61.300 -0.083 0.000 1.021 99 I CB 2.508 40.479 38.000 -0.050 0.000 1.233 99 I HN 0.630 nan 8.210 nan 0.000 0.427 100 E N 2.607 122.784 120.200 -0.038 0.000 2.331 100 E HA 0.717 5.066 4.350 -0.002 0.000 0.275 100 E C -0.861 175.729 176.600 -0.016 0.000 0.895 100 E CA -0.716 55.674 56.400 -0.016 0.000 0.753 100 E CB 2.329 32.039 29.700 0.016 0.000 1.216 100 E HN 0.952 nan 8.360 nan 0.000 0.434 101 A N 2.376 125.185 122.820 -0.018 0.000 2.565 101 A HA 0.352 4.671 4.320 -0.002 0.000 0.237 101 A C 1.083 178.660 177.584 -0.012 0.000 1.053 101 A CA 0.872 52.900 52.037 -0.016 0.000 0.755 101 A CB 0.232 19.221 19.000 -0.019 0.000 0.980 101 A HN 0.786 nan 8.150 nan 0.000 0.506 102 A N 1.864 124.678 122.820 -0.010 0.000 2.014 102 A HA 0.139 4.458 4.320 -0.002 0.000 0.218 102 A C 0.843 178.422 177.584 -0.009 0.000 1.163 102 A CA 1.095 53.127 52.037 -0.008 0.000 0.652 102 A CB -0.072 18.925 19.000 -0.006 0.000 0.808 102 A HN 0.776 nan 8.150 nan 0.000 0.449 103 E N -2.760 117.433 120.200 -0.011 0.000 2.343 103 E HA 0.471 4.820 4.350 -0.002 0.000 0.270 103 E C 0.272 176.863 176.600 -0.015 0.000 0.895 103 E CA -0.085 56.308 56.400 -0.012 0.000 0.767 103 E CB 1.375 31.069 29.700 -0.009 0.000 1.248 103 E HN 0.675 nan 8.360 nan 0.000 0.440 104 G N 0.114 108.905 108.800 -0.016 0.000 2.141 104 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.242 104 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.242 104 G C 0.204 175.088 174.900 -0.025 0.000 0.982 104 G CA 0.453 45.541 45.100 -0.019 0.000 0.662 104 G HN 0.588 nan 8.290 nan 0.000 0.527 105 V N -3.129 116.768 119.914 -0.027 0.000 3.126 105 V HA 0.966 5.085 4.120 -0.002 0.000 0.314 105 V C 0.870 176.942 176.094 -0.037 0.000 1.138 105 V CA 0.690 62.968 62.300 -0.037 0.000 1.034 105 V CB 1.416 33.213 31.823 -0.044 0.000 1.075 105 V HN 0.909 nan 8.190 nan 0.000 0.442 106 T N -1.547 112.978 114.554 -0.049 0.000 3.507 106 T HA 0.093 4.442 4.350 -0.002 0.000 0.197 106 T C 1.501 176.167 174.700 -0.057 0.000 0.847 106 T CA 1.249 63.322 62.100 -0.046 0.000 1.531 106 T CB -0.747 68.094 68.868 -0.045 0.000 1.834 106 T HN 1.205 nan 8.240 nan 0.000 0.433 107 T N -1.734 112.768 114.554 -0.087 0.000 3.081 107 T HA 0.462 4.811 4.350 -0.002 0.000 0.250 107 T C 1.866 176.426 174.700 -0.234 0.000 1.100 107 T CA 0.856 62.887 62.100 -0.116 0.000 1.038 107 T CB -0.326 68.472 68.868 -0.118 0.000 0.962 107 T HN 1.392 nan 8.240 nan 0.000 0.516 108 G N 0.184 108.854 108.800 -0.217 0.000 2.217 108 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.246 108 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.246 108 G C 0.827 175.507 174.900 -0.366 0.000 0.990 108 G CA 0.364 45.320 45.100 -0.240 0.000 0.627 108 G HN 0.772 nan 8.290 nan 0.000 0.522 109 V N 1.709 121.337 119.914 -0.477 0.000 3.565 109 V HA 0.382 4.501 4.120 -0.002 0.000 0.260 109 V C 1.812 177.817 176.094 -0.148 0.000 1.231 109 V CA 1.641 63.722 62.300 -0.365 0.000 1.100 109 V CB 0.079 31.634 31.823 -0.447 0.000 0.807 109 V HN 1.210 nan 8.190 nan 0.000 0.454 110 S N 0.588 116.211 115.700 -0.128 0.000 2.569 110 S HA 0.352 4.821 4.470 -0.002 0.000 0.274 110 S C 1.573 176.134 174.600 -0.065 0.000 1.353 110 S CA 0.280 58.432 58.200 -0.080 0.000 1.023 110 S CB 1.283 64.440 63.200 -0.071 0.000 0.876 110 S HN 0.764 nan 8.310 nan 0.000 0.540 111 A N 2.737 125.525 122.820 -0.054 0.000 1.892 111 A HA 0.024 4.343 4.320 -0.002 0.000 0.218 111 A C 2.476 180.025 177.584 -0.059 0.000 1.188 111 A CA 2.186 54.191 52.037 -0.054 0.000 0.631 111 A CB -1.765 17.200 19.000 -0.058 0.000 0.822 111 A HN 1.457 nan 8.150 nan 0.000 0.447 112 A N -0.222 122.565 122.820 -0.056 0.000 1.902 112 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 112 A C 1.784 179.336 177.584 -0.053 0.000 1.181 112 A CA 2.016 54.022 52.037 -0.053 0.000 0.623 112 A CB -0.626 18.346 19.000 -0.047 0.000 0.818 112 A HN 0.468 nan 8.150 nan 0.000 0.443 113 D N -0.616 119.748 120.400 -0.060 0.000 2.144 113 D HA -0.087 4.552 4.640 -0.002 0.000 0.200 113 D C 2.230 178.495 176.300 -0.057 0.000 0.978 113 D CA 0.969 54.931 54.000 -0.064 0.000 0.833 113 D CB -0.316 40.431 40.800 -0.089 0.000 0.961 113 D HN 0.447 nan 8.370 nan 0.000 0.470 114 R N 0.309 120.776 120.500 -0.055 0.000 2.096 114 R HA -0.046 4.293 4.340 -0.002 0.000 0.235 114 R C 2.315 178.593 176.300 -0.038 0.000 1.127 114 R CA 0.613 56.690 56.100 -0.039 0.000 0.968 114 R CB -0.423 29.864 30.300 -0.021 0.000 0.861 114 R HN 0.113 nan 8.270 nan 0.000 0.440 115 V N 0.791 120.676 119.914 -0.047 0.000 2.295 115 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 115 V C 2.196 178.267 176.094 -0.039 0.000 1.049 115 V CA 2.226 64.496 62.300 -0.049 0.000 1.024 115 V CB -0.651 31.135 31.823 -0.063 0.000 0.648 115 V HN 0.386 nan 8.190 nan 0.000 0.447 116 T N -0.416 114.115 114.554 -0.038 0.000 2.699 116 T HA -0.227 4.122 4.350 -0.002 0.000 0.268 116 T C 1.932 176.615 174.700 -0.027 0.000 1.036 116 T CA 2.177 64.259 62.100 -0.031 0.000 1.147 116 T CB -0.411 68.438 68.868 -0.032 0.000 0.862 116 T HN 0.557 nan 8.240 nan 0.000 0.446 117 T N 1.659 116.195 114.554 -0.030 0.000 2.737 117 T HA -0.055 4.294 4.350 -0.002 0.000 0.265 117 T C 2.201 176.888 174.700 -0.022 0.000 1.038 117 T CA 0.851 62.935 62.100 -0.027 0.000 1.144 117 T CB -0.514 68.334 68.868 -0.033 0.000 0.866 117 T HN 0.148 nan 8.240 nan 0.000 0.434 118 V N 1.644 121.544 119.914 -0.022 0.000 2.287 118 V HA -0.222 3.897 4.120 -0.002 0.000 0.248 118 V C 2.628 178.714 176.094 -0.014 0.000 1.053 118 V CA 1.746 64.036 62.300 -0.016 0.000 1.027 118 V CB -0.550 31.262 31.823 -0.017 0.000 0.646 118 V HN 0.403 nan 8.190 nan 0.000 0.447 119 R N -0.075 120.414 120.500 -0.017 0.000 2.096 119 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 119 R C 2.412 178.708 176.300 -0.007 0.000 1.127 119 R CA 1.394 57.486 56.100 -0.012 0.000 0.968 119 R CB -0.574 29.718 30.300 -0.015 0.000 0.861 119 R HN 0.548 nan 8.270 nan 0.000 0.440 120 A N 1.255 124.070 122.820 -0.009 0.000 1.933 120 A HA -0.083 4.236 4.320 -0.002 0.000 0.218 120 A C 2.347 179.929 177.584 -0.003 0.000 1.175 120 A CA 1.621 53.654 52.037 -0.007 0.000 0.628 120 A CB -0.512 18.482 19.000 -0.010 0.000 0.814 120 A HN 0.386 nan 8.150 nan 0.000 0.444 121 A N -0.583 122.235 122.820 -0.004 0.000 1.969 121 A HA 0.057 4.376 4.320 -0.002 0.000 0.218 121 A C 1.734 179.321 177.584 0.004 0.000 1.169 121 A CA 1.497 53.533 52.037 -0.001 0.000 0.635 121 A CB -0.260 18.739 19.000 -0.002 0.000 0.810 121 A HN 0.392 nan 8.150 nan 0.000 0.445 122 I N -0.694 119.878 120.570 0.005 0.000 3.860 122 I HA 0.106 4.275 4.170 -0.002 0.000 0.319 122 I C 0.909 177.034 176.117 0.014 0.000 1.279 122 I CA 0.153 61.460 61.300 0.011 0.000 1.220 122 I CB -1.133 36.873 38.000 0.009 0.000 1.027 122 I HN 0.248 nan 8.210 nan 0.000 0.428 123 K N 2.331 122.737 120.400 0.011 0.000 2.527 123 K HA -0.128 4.191 4.320 -0.002 0.000 0.278 123 K C -0.070 176.538 176.600 0.014 0.000 0.981 123 K CA 0.138 56.432 56.287 0.012 0.000 1.009 123 K CB 0.430 32.934 32.500 0.008 0.000 0.895 123 K HN -0.009 nan 8.250 nan 0.000 0.493 124 D N 1.933 122.344 120.400 0.017 0.000 2.458 124 D HA 0.109 4.748 4.640 -0.002 0.000 0.243 124 D C 0.821 177.128 176.300 0.012 0.000 1.146 124 D CA 1.804 55.814 54.000 0.016 0.000 0.877 124 D CB 0.342 41.153 40.800 0.017 0.000 1.176 124 D HN 0.680 nan 8.370 nan 0.000 0.461 125 G N 2.348 111.155 108.800 0.011 0.000 2.159 125 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.256 125 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.256 125 G C 0.470 175.374 174.900 0.007 0.000 0.977 125 G CA 0.152 45.257 45.100 0.009 0.000 0.652 125 G HN 0.915 nan 8.290 nan 0.000 0.531 126 A N -0.123 122.701 122.820 0.008 0.000 2.531 126 A HA 0.558 4.877 4.320 -0.002 0.000 0.236 126 A C 0.638 178.226 177.584 0.006 0.000 1.062 126 A CA 0.976 53.017 52.037 0.006 0.000 0.760 126 A CB 0.289 19.292 19.000 0.006 0.000 0.995 126 A HN 0.564 nan 8.150 nan 0.000 0.501 127 K N 2.433 122.835 120.400 0.004 0.000 2.340 127 K HA 0.420 4.739 4.320 -0.002 0.000 0.244 127 K C -2.258 174.344 176.600 0.003 0.000 0.973 127 K CA -1.898 54.392 56.287 0.004 0.000 0.828 127 K CB 1.565 34.067 32.500 0.003 0.000 1.226 127 K HN 0.221 nan 8.250 nan 0.000 0.437 128 P HA -0.246 nan 4.420 nan 0.000 0.216 128 P C 1.095 178.396 177.300 0.001 0.000 1.153 128 P CA 1.517 64.619 63.100 0.003 0.000 0.858 128 P CB 0.131 31.833 31.700 0.004 0.000 0.789 129 S N -1.589 114.111 115.700 0.001 0.000 2.507 129 S HA -0.124 4.345 4.470 -0.002 0.000 0.235 129 S C 1.406 176.005 174.600 -0.002 0.000 0.988 129 S CA 1.001 59.201 58.200 -0.000 0.000 0.944 129 S CB -1.059 62.141 63.200 0.000 0.000 0.762 129 S HN 0.100 nan 8.310 nan 0.000 0.526 130 D N 1.315 121.714 120.400 -0.002 0.000 2.348 130 D HA 0.177 4.816 4.640 -0.002 0.000 0.216 130 D C 0.227 176.524 176.300 -0.005 0.000 0.970 130 D CA 0.545 54.543 54.000 -0.003 0.000 0.889 130 D CB 0.001 40.800 40.800 -0.002 0.000 0.912 130 D HN 0.456 nan 8.370 nan 0.000 0.524 131 L N 0.727 121.947 121.223 -0.005 0.000 2.362 131 L HA 0.336 4.675 4.340 -0.002 0.000 0.275 131 L C 0.038 176.903 176.870 -0.008 0.000 0.998 131 L CA -0.709 54.126 54.840 -0.008 0.000 0.820 131 L CB 2.144 44.197 42.059 -0.009 0.000 1.270 131 L HN -0.304 nan 8.230 nan 0.000 0.415 132 N N 1.749 120.443 118.700 -0.009 0.000 2.463 132 N HA 0.664 5.403 4.740 -0.002 0.000 0.270 132 N C -1.006 174.496 175.510 -0.014 0.000 1.205 132 N CA -0.835 52.210 53.050 -0.008 0.000 0.974 132 N CB 1.031 39.515 38.487 -0.004 0.000 1.197 132 N HN 0.431 nan 8.380 nan 0.000 0.504 133 R N 0.594 121.085 120.500 -0.014 0.000 2.651 133 R HA 0.450 4.789 4.340 -0.002 0.000 0.278 133 R C -2.360 173.927 176.300 -0.022 0.000 1.010 133 R CA -1.229 54.858 56.100 -0.022 0.000 0.896 133 R CB 0.605 30.896 30.300 -0.014 0.000 1.211 133 R HN 0.471 nan 8.270 nan 0.000 0.456 134 P HA 0.608 nan 4.420 nan 0.000 0.279 134 P C -0.439 176.810 177.300 -0.086 0.000 1.282 134 P CA -0.482 62.581 63.100 -0.063 0.000 0.788 134 P CB 0.881 32.539 31.700 -0.069 0.000 1.139 135 G N -1.606 107.098 108.800 -0.161 0.000 2.650 135 G HA2 0.317 4.276 3.960 -0.002 0.000 0.310 135 G HA3 0.317 4.276 3.960 -0.002 0.000 0.310 135 G C -0.923 173.749 174.900 -0.379 0.000 1.270 135 G CA -0.364 44.645 45.100 -0.152 0.000 0.810 135 G HN 0.540 nan 8.290 nan 0.000 0.493 136 H N -1.759 117.140 119.070 -0.286 0.000 2.672 136 H HA 0.530 5.085 4.556 -0.001 0.000 0.277 136 H C 0.144 175.126 175.328 -0.577 0.000 1.074 136 H CA -0.066 55.764 56.048 -0.364 0.000 1.173 136 H CB 1.015 30.695 29.762 -0.136 0.000 1.558 136 H HN 0.191 nan 8.280 nan 0.000 0.539 137 V N 1.070 120.685 119.914 -0.499 0.000 2.555 137 V HA 0.254 4.373 4.120 -0.002 0.000 0.302 137 V C -0.867 174.900 176.094 -0.544 0.000 1.038 137 V CA -0.791 61.265 62.300 -0.407 0.000 0.887 137 V CB 1.540 33.288 31.823 -0.125 0.000 0.991 137 V HN 0.113 nan 8.190 nan 0.000 0.434 138 F N 5.233 125.246 119.950 0.107 0.000 2.311 138 F HA 0.500 5.026 4.527 -0.002 0.000 0.371 138 F C -2.364 173.511 175.800 0.125 0.000 1.083 138 F CA -2.626 55.480 58.000 0.176 0.000 1.113 138 F CB 1.162 40.350 39.000 0.314 0.000 1.349 138 F HN 0.287 nan 8.300 nan 0.000 0.470 139 P HA 0.321 nan 4.420 nan 0.000 0.278 139 P C -0.773 176.565 177.300 0.064 0.000 1.238 139 P CA -0.233 62.926 63.100 0.098 0.000 0.794 139 P CB 1.117 32.855 31.700 0.063 0.000 0.955 140 L N 2.498 123.705 121.223 -0.026 0.000 2.381 140 L HA 0.502 4.841 4.340 -0.002 0.000 0.274 140 L C 0.473 177.310 176.870 -0.055 0.000 0.988 140 L CA -0.830 53.938 54.840 -0.120 0.000 0.824 140 L CB 1.943 43.868 42.059 -0.224 0.000 1.263 140 L HN 0.244 nan 8.230 nan 0.000 0.410 141 R N 3.070 123.549 120.500 -0.036 0.000 2.202 141 R HA 0.588 4.927 4.340 -0.002 0.000 0.334 141 R C -0.564 175.726 176.300 -0.017 0.000 1.036 141 R CA -0.255 55.839 56.100 -0.011 0.000 0.878 141 R CB 1.419 31.724 30.300 0.008 0.000 1.067 141 R HN 0.727 nan 8.270 nan 0.000 0.457 142 A N 4.680 127.493 122.820 -0.013 0.000 2.388 142 A HA 0.208 4.527 4.320 -0.002 0.000 0.257 142 A C -0.024 177.560 177.584 -0.001 0.000 1.095 142 A CA -0.322 51.709 52.037 -0.010 0.000 0.791 142 A CB 0.484 19.481 19.000 -0.006 0.000 1.029 142 A HN 0.787 nan 8.150 nan 0.000 0.489 143 Q N 0.803 120.603 119.800 0.000 0.000 2.327 143 Q HA 0.443 4.782 4.340 -0.002 0.000 0.254 143 Q C 0.384 176.388 176.000 0.007 0.000 0.952 143 Q CA -0.201 55.605 55.803 0.005 0.000 0.884 143 Q CB 1.176 29.917 28.738 0.006 0.000 1.224 143 Q HN 0.866 nan 8.270 nan 0.000 0.422 144 A N 1.249 124.074 122.820 0.009 0.000 2.498 144 A HA 0.403 4.722 4.320 -0.002 0.000 0.239 144 A C 1.194 178.784 177.584 0.010 0.000 1.068 144 A CA 0.778 52.821 52.037 0.010 0.000 0.766 144 A CB -0.398 18.608 19.000 0.010 0.000 1.003 144 A HN 1.010 nan 8.150 nan 0.000 0.497 145 G N 0.836 109.642 108.800 0.011 0.000 2.217 145 G HA2 0.155 4.114 3.960 -0.002 0.000 0.246 145 G HA3 0.155 4.114 3.960 -0.002 0.000 0.246 145 G C 1.789 176.696 174.900 0.011 0.000 0.990 145 G CA 0.769 45.875 45.100 0.011 0.000 0.627 145 G HN 2.985 nan 8.290 nan 0.000 0.522 146 G N -0.882 107.924 108.800 0.009 0.000 2.566 146 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.280 146 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.280 146 G C 1.701 176.603 174.900 0.003 0.000 1.225 146 G CA 2.625 47.728 45.100 0.006 0.000 0.966 146 G HN 1.927 nan 8.290 nan 0.000 0.560 147 V N -0.516 119.399 119.914 0.002 0.000 3.078 147 V HA 0.152 4.271 4.120 -0.002 0.000 0.265 147 V C 2.677 178.775 176.094 0.007 0.000 1.122 147 V CA 2.510 64.808 62.300 -0.002 0.000 1.141 147 V CB -0.640 31.179 31.823 -0.007 0.000 0.735 147 V HN 0.642 nan 8.190 nan 0.000 0.498 148 L N 0.280 121.511 121.223 0.014 0.000 2.376 148 L HA -0.025 4.314 4.340 -0.002 0.000 0.219 148 L C 2.469 179.347 176.870 0.013 0.000 1.133 148 L CA 1.543 56.393 54.840 0.016 0.000 0.816 148 L CB -0.766 41.304 42.059 0.019 0.000 0.933 148 L HN 0.373 nan 8.230 nan 0.000 0.449 149 T N -1.819 112.741 114.554 0.010 0.000 3.045 149 T HA 0.070 4.419 4.350 -0.002 0.000 0.239 149 T C 0.795 175.499 174.700 0.008 0.000 1.008 149 T CA 0.221 62.326 62.100 0.009 0.000 1.143 149 T CB 0.299 69.172 68.868 0.009 0.000 0.894 149 T HN 0.105 nan 8.240 nan 0.000 0.451 150 R N 0.766 121.268 120.500 0.004 0.000 2.510 150 R HA 0.463 4.802 4.340 -0.002 0.000 0.294 150 R C -0.274 176.019 176.300 -0.011 0.000 1.056 150 R CA -0.425 55.677 56.100 0.003 0.000 0.918 150 R CB 1.294 31.597 30.300 0.005 0.000 1.187 150 R HN 0.292 nan 8.270 nan 0.000 0.437 151 G N 2.515 111.306 108.800 -0.015 0.000 3.471 151 G HA2 0.221 4.180 3.960 -0.002 0.000 0.254 151 G HA3 0.221 4.180 3.960 -0.002 0.000 0.254 151 G C 0.170 175.016 174.900 -0.090 0.000 1.199 151 G CA -0.022 45.052 45.100 -0.043 0.000 1.683 151 G HN 0.613 nan 8.290 nan 0.000 0.625 152 G N -1.213 107.538 108.800 -0.083 0.000 2.488 152 G HA2 0.399 4.358 3.960 -0.002 0.000 0.318 152 G HA3 0.399 4.358 3.960 -0.002 0.000 0.318 152 G C 0.387 175.197 174.900 -0.150 0.000 1.188 152 G CA -0.607 44.418 45.100 -0.124 0.000 0.944 152 G HN 0.426 nan 8.290 nan 0.000 0.495 153 H N -0.590 118.436 119.070 -0.073 0.000 2.422 153 H HA -0.083 4.472 4.556 -0.002 0.000 0.298 153 H C 2.710 177.997 175.328 -0.068 0.000 1.098 153 H CA 2.138 58.141 56.048 -0.074 0.000 1.315 153 H CB 0.285 29.993 29.762 -0.090 0.000 1.382 153 H HN 0.458 nan 8.280 nan 0.000 0.523 154 T N 0.276 114.849 114.554 0.031 0.000 2.674 154 T HA -0.141 4.208 4.350 -0.002 0.000 0.265 154 T C 1.766 176.460 174.700 -0.010 0.000 1.039 154 T CA 1.585 63.678 62.100 -0.011 0.000 1.150 154 T CB -0.125 68.714 68.868 -0.049 0.000 0.864 154 T HN 0.355 nan 8.240 nan 0.000 0.427 155 E N 1.292 121.482 120.200 -0.016 0.000 2.072 155 E HA 0.060 4.409 4.350 -0.002 0.000 0.191 155 E C 2.384 178.976 176.600 -0.012 0.000 0.985 155 E CA 1.037 57.429 56.400 -0.013 0.000 0.801 155 E CB -0.559 29.132 29.700 -0.015 0.000 0.750 155 E HN 0.465 nan 8.360 nan 0.000 0.452 156 A N 0.319 123.127 122.820 -0.021 0.000 1.908 156 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 156 A C 2.365 179.942 177.584 -0.011 0.000 1.181 156 A CA 2.223 54.247 52.037 -0.021 0.000 0.627 156 A CB -1.136 17.843 19.000 -0.034 0.000 0.818 156 A HN 0.287 nan 8.150 nan 0.000 0.445 157 T N 0.441 114.996 114.554 0.001 0.000 2.684 157 T HA -0.127 4.222 4.350 -0.002 0.000 0.267 157 T C 1.796 176.494 174.700 -0.004 0.000 1.036 157 T CA 1.536 63.632 62.100 -0.006 0.000 1.148 157 T CB -0.303 68.562 68.868 -0.005 0.000 0.863 157 T HN 0.298 nan 8.240 nan 0.000 0.436 158 I N 1.891 122.462 120.570 0.001 0.000 2.226 158 I HA -0.116 4.053 4.170 -0.002 0.000 0.245 158 I C 2.168 178.294 176.117 0.016 0.000 1.100 158 I CA 1.284 62.591 61.300 0.011 0.000 1.374 158 I CB -1.265 36.741 38.000 0.009 0.000 1.057 158 I HN 0.176 nan 8.210 nan 0.000 0.413 159 D N 0.691 121.094 120.400 0.006 0.000 2.117 159 D HA -0.134 4.505 4.640 -0.002 0.000 0.197 159 D C 2.451 178.748 176.300 -0.005 0.000 0.987 159 D CA 1.017 55.019 54.000 0.004 0.000 0.829 159 D CB -0.216 40.583 40.800 -0.003 0.000 0.961 159 D HN 0.266 nan 8.370 nan 0.000 0.460 160 L N -0.021 121.192 121.223 -0.016 0.000 2.093 160 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 160 L C 2.426 179.318 176.870 0.037 0.000 1.085 160 L CA 0.633 55.458 54.840 -0.024 0.000 0.755 160 L CB -0.265 41.769 42.059 -0.041 0.000 0.904 160 L HN 0.035 nan 8.230 nan 0.000 0.435 161 M N -0.713 118.925 119.600 0.063 0.000 2.067 161 M HA -0.162 4.317 4.480 -0.002 0.000 0.260 161 M C 2.413 178.820 176.300 0.178 0.000 1.069 161 M CA 1.952 57.348 55.300 0.159 0.000 1.117 161 M CB -1.664 30.996 32.600 0.101 0.000 1.334 161 M HN 0.202 nan 8.290 nan 0.000 0.407 162 T N 1.574 116.184 114.554 0.093 0.000 2.684 162 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 162 T C 2.091 176.814 174.700 0.038 0.000 1.036 162 T CA 1.207 63.345 62.100 0.064 0.000 1.148 162 T CB -0.421 68.472 68.868 0.041 0.000 0.863 162 T HN 0.296 nan 8.240 nan 0.000 0.436 163 L N 0.664 121.902 121.223 0.024 0.000 2.131 163 L HA -0.056 4.283 4.340 -0.002 0.000 0.210 163 L C 2.885 179.747 176.870 -0.014 0.000 1.092 163 L CA 1.043 55.882 54.840 -0.001 0.000 0.759 163 L CB -0.540 41.493 42.059 -0.044 0.000 0.903 163 L HN 0.254 nan 8.230 nan 0.000 0.435 164 A N -0.796 122.036 122.820 0.019 0.000 2.119 164 A HA 0.171 4.490 4.320 -0.002 0.000 0.217 164 A C 1.832 179.324 177.584 -0.154 0.000 1.153 164 A CA 1.116 53.154 52.037 0.002 0.000 0.692 164 A CB -0.345 18.766 19.000 0.185 0.000 0.799 164 A HN 0.546 nan 8.150 nan 0.000 0.458 165 G N -2.863 105.863 108.800 -0.124 0.000 2.184 165 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.206 165 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.206 165 G C 0.041 174.799 174.900 -0.236 0.000 0.995 165 G CA -0.009 44.965 45.100 -0.212 0.000 0.651 165 G HN 0.282 nan 8.290 nan 0.000 0.511 166 F N 1.212 121.163 119.950 0.002 0.000 2.362 166 F HA 0.603 5.129 4.527 -0.001 0.000 0.311 166 F C 1.371 177.174 175.800 0.006 0.000 1.161 166 F CA -0.446 57.557 58.000 0.006 0.000 1.085 166 F CB 0.519 39.525 39.000 0.010 0.000 1.311 166 F HN -0.138 nan 8.300 nan 0.000 0.524 167 K N 2.017 122.562 120.400 0.243 0.000 2.518 167 K HA 0.021 4.340 4.320 -0.002 0.000 0.276 167 K C -2.172 174.500 176.600 0.120 0.000 0.974 167 K CA -1.038 55.330 56.287 0.135 0.000 0.986 167 K CB -0.042 32.520 32.500 0.103 0.000 0.901 167 K HN 0.203 nan 8.250 nan 0.000 0.497 168 P HA 0.093 nan 4.420 nan 0.000 0.237 168 P C -1.499 175.824 177.300 0.037 0.000 1.788 168 P CA 0.024 63.157 63.100 0.055 0.000 1.061 168 P CB 0.157 31.881 31.700 0.040 0.000 1.967 169 A N 1.485 124.324 122.820 0.033 0.000 2.456 169 A HA 0.721 5.040 4.320 -0.002 0.000 0.288 169 A C -0.326 177.249 177.584 -0.014 0.000 1.042 169 A CA -0.543 51.500 52.037 0.011 0.000 0.738 169 A CB 1.446 20.455 19.000 0.014 0.000 1.266 169 A HN 0.368 nan 8.150 nan 0.000 0.407 170 G N 0.168 108.961 108.800 -0.012 0.000 2.659 170 G HA2 0.614 4.573 3.960 -0.002 0.000 0.296 170 G HA3 0.614 4.573 3.960 -0.002 0.000 0.296 170 G C -1.417 173.488 174.900 0.009 0.000 1.369 170 G CA -0.559 44.529 45.100 -0.020 0.000 0.937 170 G HN 0.982 nan 8.290 nan 0.000 0.485 171 V N 1.042 120.981 119.914 0.043 0.000 2.472 171 V HA 0.720 4.839 4.120 -0.002 0.000 0.290 171 V C -0.182 175.968 176.094 0.093 0.000 1.037 171 V CA -0.535 61.813 62.300 0.080 0.000 0.908 171 V CB 1.002 32.892 31.823 0.111 0.000 0.985 171 V HN 0.898 nan 8.190 nan 0.000 0.454 172 L N 3.662 124.922 121.223 0.063 0.000 2.393 172 L HA 1.007 5.346 4.340 -0.002 0.000 0.260 172 L C -0.888 175.994 176.870 0.020 0.000 1.002 172 L CA -0.633 54.218 54.840 0.018 0.000 0.818 172 L CB 1.646 43.683 42.059 -0.037 0.000 1.369 172 L HN 0.699 nan 8.230 nan 0.000 0.412 173 C N 1.191 120.479 119.300 -0.020 0.000 3.090 173 C HA 0.688 5.147 4.460 -0.002 0.000 0.347 173 C C -0.860 174.061 174.990 -0.115 0.000 1.147 173 C CA -0.234 58.763 59.018 -0.036 0.000 1.305 173 C CB 1.834 29.588 27.740 0.023 0.000 1.692 173 C HN 1.019 nan 8.230 nan 0.000 0.506 174 E N 2.726 122.843 120.200 -0.139 0.000 2.338 174 E HA 0.393 4.742 4.350 -0.002 0.000 0.272 174 E C -0.469 176.032 176.600 -0.165 0.000 1.029 174 E CA -0.211 56.079 56.400 -0.184 0.000 0.872 174 E CB 0.593 30.195 29.700 -0.165 0.000 1.015 174 E HN 0.519 nan 8.360 nan 0.000 0.417 175 L N 2.991 124.089 121.223 -0.210 0.000 2.360 175 L HA 0.221 4.560 4.340 -0.002 0.000 0.276 175 L C -0.603 176.156 176.870 -0.186 0.000 1.121 175 L CA 0.698 55.374 54.840 -0.272 0.000 0.845 175 L CB 0.634 42.460 42.059 -0.390 0.000 1.143 175 L HN 0.497 nan 8.230 nan 0.000 0.452 176 T N 4.418 118.881 114.554 -0.153 0.000 2.841 176 T HA 0.447 4.796 4.350 -0.002 0.000 0.283 176 T C -0.290 174.378 174.700 -0.054 0.000 1.000 176 T CA -0.802 61.248 62.100 -0.083 0.000 0.977 176 T CB 1.000 69.838 68.868 -0.051 0.000 0.979 176 T HN 0.527 nan 8.240 nan 0.000 0.446 177 N N 2.031 120.711 118.700 -0.034 0.000 2.444 177 N HA 0.084 4.823 4.740 -0.002 0.000 0.255 177 N C 0.674 176.200 175.510 0.026 0.000 1.255 177 N CA -0.322 52.728 53.050 0.000 0.000 0.933 177 N CB 0.734 39.220 38.487 -0.002 0.000 1.143 177 N HN 0.558 nan 8.380 nan 0.000 0.453 178 D N 0.269 120.701 120.400 0.053 0.000 2.218 178 D HA -0.149 4.490 4.640 -0.002 0.000 0.204 178 D C 0.924 177.241 176.300 0.028 0.000 0.976 178 D CA 1.050 55.081 54.000 0.052 0.000 0.853 178 D CB -0.102 40.741 40.800 0.072 0.000 0.939 178 D HN 0.625 nan 8.370 nan 0.000 0.481 179 D N -0.893 119.520 120.400 0.021 0.000 2.363 179 D HA 0.029 4.668 4.640 -0.002 0.000 0.226 179 D C 1.554 177.858 176.300 0.007 0.000 1.020 179 D CA 0.958 54.966 54.000 0.013 0.000 0.892 179 D CB -0.166 40.642 40.800 0.012 0.000 0.900 179 D HN 0.235 nan 8.370 nan 0.000 0.531 180 G N -0.133 108.669 108.800 0.004 0.000 2.194 180 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.236 180 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.236 180 G C 0.503 175.399 174.900 -0.008 0.000 0.987 180 G CA 0.363 45.462 45.100 -0.003 0.000 0.635 180 G HN 0.802 nan 8.290 nan 0.000 0.520 181 T N -0.001 114.549 114.554 -0.006 0.000 2.913 181 T HA 0.666 5.015 4.350 -0.002 0.000 0.297 181 T C 0.796 175.484 174.700 -0.020 0.000 1.029 181 T CA -0.502 61.593 62.100 -0.009 0.000 1.104 181 T CB 1.241 70.106 68.868 -0.005 0.000 0.964 181 T HN 0.159 nan 8.240 nan 0.000 0.532 182 M N 2.074 121.660 119.600 -0.024 0.000 2.233 182 M HA 0.397 4.876 4.480 -0.002 0.000 0.350 182 M C 0.705 176.981 176.300 -0.040 0.000 1.176 182 M CA -1.032 54.243 55.300 -0.040 0.000 1.150 182 M CB 0.147 32.723 32.600 -0.040 0.000 1.530 182 M HN 0.958 nan 8.290 nan 0.000 0.459 183 A N 5.067 127.851 122.820 -0.061 0.000 2.524 183 A HA 0.300 4.619 4.320 -0.002 0.000 0.250 183 A C 0.606 178.168 177.584 -0.037 0.000 1.078 183 A CA -0.209 51.795 52.037 -0.055 0.000 0.761 183 A CB 0.147 19.092 19.000 -0.092 0.000 1.012 183 A HN 0.734 nan 8.150 nan 0.000 0.500 184 R N 1.807 122.296 120.500 -0.018 0.000 2.541 184 R HA 0.431 4.770 4.340 -0.002 0.000 0.263 184 R C 1.622 177.922 176.300 -0.001 0.000 1.112 184 R CA 0.159 56.255 56.100 -0.007 0.000 1.170 184 R CB 0.254 30.554 30.300 -0.000 0.000 1.167 184 R HN 0.790 nan 8.270 nan 0.000 0.582 185 A N 1.777 124.601 122.820 0.007 0.000 1.917 185 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 185 A C -0.684 176.911 177.584 0.018 0.000 1.182 185 A CA 1.533 53.578 52.037 0.014 0.000 0.633 185 A CB -1.438 17.571 19.000 0.015 0.000 0.819 185 A HN 0.502 nan 8.150 nan 0.000 0.448 186 P HA -0.106 nan 4.420 nan 0.000 0.216 186 P C 0.973 178.289 177.300 0.027 0.000 1.153 186 P CA 1.486 64.597 63.100 0.019 0.000 0.848 186 P CB -0.074 31.634 31.700 0.014 0.000 0.787 187 E N -1.030 119.183 120.200 0.023 0.000 2.110 187 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 187 E C 2.015 178.653 176.600 0.063 0.000 0.988 187 E CA 1.207 57.626 56.400 0.032 0.000 0.804 187 E CB -1.056 28.649 29.700 0.007 0.000 0.745 187 E HN 0.223 nan 8.360 nan 0.000 0.458 188 C N 0.283 119.609 119.300 0.043 0.000 2.425 188 C HA -0.068 4.391 4.460 -0.002 0.000 0.277 188 C C 2.515 177.582 174.990 0.129 0.000 1.280 188 C CA 0.343 59.403 59.018 0.070 0.000 1.744 188 C CB -0.759 26.996 27.740 0.025 0.000 1.989 188 C HN 0.384 nan 8.230 nan 0.000 0.491 189 I N 1.430 122.048 120.570 0.079 0.000 2.286 189 I HA -0.137 4.032 4.170 -0.002 0.000 0.245 189 I C 2.762 178.917 176.117 0.064 0.000 1.104 189 I CA 1.394 62.732 61.300 0.064 0.000 1.397 189 I CB -0.532 37.489 38.000 0.035 0.000 1.072 189 I HN 0.243 nan 8.210 nan 0.000 0.417 190 A N 0.772 123.633 122.820 0.067 0.000 1.902 190 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 190 A C 2.262 179.890 177.584 0.072 0.000 1.181 190 A CA 1.597 53.664 52.037 0.050 0.000 0.623 190 A CB -1.033 17.994 19.000 0.045 0.000 0.818 190 A HN 0.470 nan 8.150 nan 0.000 0.443 191 F N 0.958 120.902 119.950 -0.009 0.000 2.134 191 F HA -0.040 4.486 4.527 -0.001 0.000 0.299 191 F C 2.475 178.322 175.800 0.078 0.000 1.097 191 F CA 1.196 59.216 58.000 0.033 0.000 1.264 191 F CB -0.341 38.674 39.000 0.026 0.000 1.001 191 F HN 0.247 nan 8.300 nan 0.000 0.479 192 A N 0.390 123.295 122.820 0.143 0.000 1.940 192 A HA -0.077 4.242 4.320 -0.002 0.000 0.219 192 A C 2.480 180.021 177.584 -0.072 0.000 1.176 192 A CA 1.701 53.758 52.037 0.033 0.000 0.631 192 A CB -1.827 17.216 19.000 0.072 0.000 0.814 192 A HN 0.517 nan 8.150 nan 0.000 0.446 193 G N -0.947 107.812 108.800 -0.068 0.000 2.418 193 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.217 193 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.217 193 G C 1.573 176.359 174.900 -0.191 0.000 1.158 193 G CA 0.954 45.996 45.100 -0.098 0.000 0.771 193 G HN 0.642 nan 8.290 nan 0.000 0.545 194 Q N -0.618 118.998 119.800 -0.307 0.000 2.226 194 Q HA -0.063 4.276 4.340 -0.002 0.000 0.204 194 Q C 1.267 176.787 176.000 -0.800 0.000 0.975 194 Q CA 0.995 56.467 55.803 -0.553 0.000 0.866 194 Q CB 0.016 28.346 28.738 -0.680 0.000 0.915 194 Q HN 0.594 nan 8.270 nan 0.000 0.440 195 H N -0.992 117.876 119.070 -0.338 0.000 2.581 195 H HA 0.168 4.723 4.556 -0.002 0.000 0.275 195 H C -0.308 174.936 175.328 -0.141 0.000 1.126 195 H CA -0.257 55.629 56.048 -0.270 0.000 1.097 195 H CB 0.068 29.566 29.762 -0.440 0.000 1.626 195 H HN 0.348 nan 8.280 nan 0.000 0.565 196 N N 1.412 120.069 118.700 -0.072 0.000 2.725 196 N HA -0.169 4.570 4.740 -0.002 0.000 0.251 196 N C -0.693 174.814 175.510 -0.004 0.000 1.031 196 N CA -0.002 53.029 53.050 -0.031 0.000 0.720 196 N CB -0.541 37.937 38.487 -0.014 0.000 0.930 196 N HN 0.325 nan 8.380 nan 0.000 0.543 197 M N 0.813 120.405 119.600 -0.013 0.000 2.423 197 M HA 0.483 4.962 4.480 -0.002 0.000 0.335 197 M C 0.654 176.945 176.300 -0.015 0.000 1.177 197 M CA -0.504 54.787 55.300 -0.014 0.000 1.038 197 M CB 1.641 34.235 32.600 -0.011 0.000 1.641 197 M HN 0.178 nan 8.290 nan 0.000 0.455 198 A N 2.283 125.088 122.820 -0.024 0.000 2.386 198 A HA 0.580 4.899 4.320 -0.002 0.000 0.248 198 A C -0.412 177.161 177.584 -0.017 0.000 1.082 198 A CA -0.505 51.520 52.037 -0.020 0.000 0.789 198 A CB 0.354 19.338 19.000 -0.026 0.000 1.025 198 A HN 0.639 nan 8.150 nan 0.000 0.490 199 V N 1.921 121.831 119.914 -0.007 0.000 2.495 199 V HA 0.656 4.775 4.120 -0.002 0.000 0.298 199 V C -0.190 175.901 176.094 -0.004 0.000 1.031 199 V CA -0.422 61.879 62.300 0.001 0.000 0.871 199 V CB 1.215 33.047 31.823 0.015 0.000 0.988 199 V HN 0.864 nan 8.190 nan 0.000 0.432 200 V N 3.854 123.765 119.914 -0.005 0.000 3.087 200 V HA 0.791 4.910 4.120 -0.002 0.000 0.306 200 V C -0.164 175.931 176.094 0.002 0.000 1.187 200 V CA -0.032 62.264 62.300 -0.007 0.000 0.999 200 V CB 3.073 34.876 31.823 -0.033 0.000 1.049 200 V HN 1.072 nan 8.190 nan 0.000 0.431 201 T N 2.392 116.949 114.554 0.006 0.000 2.945 201 T HA 0.527 4.876 4.350 -0.002 0.000 0.286 201 T C 1.229 175.924 174.700 -0.009 0.000 1.025 201 T CA -0.520 61.582 62.100 0.003 0.000 1.039 201 T CB 1.403 70.276 68.868 0.009 0.000 1.068 201 T HN 0.515 nan 8.240 nan 0.000 0.497 202 I N 0.483 121.031 120.570 -0.036 0.000 2.286 202 I HA -0.148 4.021 4.170 -0.002 0.000 0.248 202 I C 2.692 178.804 176.117 -0.010 0.000 1.115 202 I CA 1.406 62.677 61.300 -0.048 0.000 1.392 202 I CB -0.432 37.501 38.000 -0.112 0.000 1.065 202 I HN 0.816 nan 8.210 nan 0.000 0.418 203 E N 1.022 121.223 120.200 0.002 0.000 2.058 203 E HA -0.244 4.105 4.350 -0.002 0.000 0.194 203 E C 1.755 178.397 176.600 0.071 0.000 0.997 203 E CA 1.572 57.991 56.400 0.031 0.000 0.801 203 E CB -0.043 29.673 29.700 0.026 0.000 0.746 203 E HN 0.453 nan 8.360 nan 0.000 0.450 204 D N 0.561 121.005 120.400 0.073 0.000 2.116 204 D HA -0.189 4.450 4.640 -0.002 0.000 0.193 204 D C 1.974 178.360 176.300 0.144 0.000 0.998 204 D CA 0.812 54.889 54.000 0.129 0.000 0.836 204 D CB -0.318 40.537 40.800 0.092 0.000 0.951 204 D HN 0.098 nan 8.370 nan 0.000 0.449 205 L N 0.588 121.847 121.223 0.060 0.000 2.093 205 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 205 L C 2.252 179.174 176.870 0.087 0.000 1.085 205 L CA 1.119 55.978 54.840 0.031 0.000 0.755 205 L CB -0.336 41.707 42.059 -0.026 0.000 0.904 205 L HN -0.139 nan 8.230 nan 0.000 0.435 206 V N 0.066 120.026 119.914 0.076 0.000 2.261 206 V HA -0.313 3.806 4.120 -0.002 0.000 0.246 206 V C 2.799 178.965 176.094 0.121 0.000 1.047 206 V CA 1.724 64.071 62.300 0.077 0.000 1.015 206 V CB -1.331 30.524 31.823 0.054 0.000 0.642 206 V HN 0.601 nan 8.190 nan 0.000 0.446 207 A N -1.028 121.897 122.820 0.175 0.000 1.883 207 A HA -0.311 4.008 4.320 -0.002 0.000 0.217 207 A C 2.166 179.916 177.584 0.277 0.000 1.186 207 A CA 2.330 54.530 52.037 0.271 0.000 0.624 207 A CB -0.890 18.328 19.000 0.363 0.000 0.822 207 A HN 0.655 nan 8.150 nan 0.000 0.444 208 Y N 0.389 120.701 120.300 0.019 0.000 2.128 208 Y HA -0.224 4.325 4.550 -0.002 0.000 0.284 208 Y C 2.571 178.357 175.900 -0.189 0.000 1.154 208 Y CA 2.244 60.102 58.100 -0.404 0.000 1.149 208 Y CB -0.160 38.061 38.460 -0.398 0.000 0.976 208 Y HN 0.240 nan 8.280 nan 0.000 0.505 209 R N -0.349 120.212 120.500 0.102 0.000 2.115 209 R HA -0.125 4.214 4.340 -0.002 0.000 0.226 209 R C 2.241 178.553 176.300 0.019 0.000 1.100 209 R CA 1.361 57.498 56.100 0.062 0.000 0.980 209 R CB -0.257 30.095 30.300 0.086 0.000 0.875 209 R HN 0.517 nan 8.270 nan 0.000 0.445 210 Q N 0.157 119.979 119.800 0.036 0.000 2.084 210 Q HA -0.111 4.228 4.340 -0.002 0.000 0.202 210 Q C 2.140 178.142 176.000 0.003 0.000 0.978 210 Q CA 1.707 57.529 55.803 0.032 0.000 0.844 210 Q CB -0.070 28.706 28.738 0.063 0.000 0.898 210 Q HN 0.332 nan 8.270 nan 0.000 0.426 211 A N 0.493 123.307 122.820 -0.010 0.000 1.840 211 A HA -0.072 4.247 4.320 -0.002 0.000 0.214 211 A C 0.592 178.026 177.584 -0.249 0.000 1.198 211 A CA 0.867 52.850 52.037 -0.090 0.000 0.608 211 A CB -0.542 18.439 19.000 -0.032 0.000 0.839 211 A HN 0.279 nan 8.150 nan 0.000 0.443 212 H N 0.000 118.844 119.070 -0.376 0.000 2.539 212 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 212 H CA 0.000 55.843 56.048 -0.341 0.000 1.023 212 H CB 0.000 29.408 29.762 -0.590 0.000 1.292 212 H HN 0.000 nan 8.280 nan 0.000 0.496