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 3dwt_1_D DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGGS VQAGGSLRLS cTASGGSXXS YSTFSLGWFR QAPGQEREAV DATA SEQUENCE AAIASMGGLT YYADSVKGRF TISRDNAKNT VTLQMNNLKP EDTAIYYcAA DATA SEQUENCE VRGYFMRLPS SHNFRYWGQG TQVTVSSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.001 176.094 -0.155 0.000 1.182 2 V CA 0.000 62.144 62.300 -0.259 0.000 1.235 2 V CB 0.000 31.487 31.823 -0.560 0.000 1.184 3 Q N 6.266 126.018 119.800 -0.080 0.000 2.375 3 Q HA 0.836 5.207 4.340 0.050 0.000 0.271 3 Q C -1.827 174.172 176.000 -0.003 0.000 1.074 3 Q CA -1.066 54.745 55.803 0.014 0.000 0.808 3 Q CB 2.874 31.631 28.738 0.032 0.000 1.327 3 Q HN 0.799 nan 8.270 nan 0.000 0.441 4 L N 2.231 123.483 121.223 0.049 0.000 2.309 4 L HA 0.674 5.045 4.340 0.050 0.000 0.282 4 L C -0.806 176.087 176.870 0.038 0.000 1.036 4 L CA -1.251 53.603 54.840 0.023 0.000 0.806 4 L CB 1.854 43.929 42.059 0.027 0.000 1.220 4 L HN 0.501 nan 8.230 nan 0.000 0.429 5 V N 2.424 122.349 119.914 0.019 0.000 2.487 5 V HA 0.336 4.486 4.120 0.050 0.000 0.298 5 V C -0.113 176.017 176.094 0.059 0.000 1.028 5 V CA -0.756 61.568 62.300 0.039 0.000 0.860 5 V CB 1.765 33.601 31.823 0.022 0.000 0.991 5 V HN 0.734 nan 8.190 nan 0.000 0.427 6 E N 1.883 122.139 120.200 0.094 0.000 2.280 6 E HA 0.764 5.144 4.350 0.050 0.000 0.261 6 E C -0.447 176.228 176.600 0.124 0.000 1.088 6 E CA -0.369 56.124 56.400 0.156 0.000 0.915 6 E CB 1.601 31.426 29.700 0.208 0.000 1.141 6 E HN 0.740 nan 8.360 nan 0.000 0.433 7 S N -0.803 114.983 115.700 0.144 0.000 2.819 7 S HA 0.740 5.240 4.470 0.050 0.000 0.299 7 S C -0.115 174.516 174.600 0.053 0.000 1.192 7 S CA -0.474 57.773 58.200 0.077 0.000 0.847 7 S CB 1.338 64.573 63.200 0.058 0.000 1.224 7 S HN 0.918 nan 8.310 nan 0.000 0.537 8 G N -0.314 108.488 108.800 0.004 0.000 2.740 8 G HA2 0.332 4.322 3.960 0.050 0.000 0.250 8 G HA3 0.332 4.322 3.960 0.050 0.000 0.250 8 G C 0.391 175.260 174.900 -0.051 0.000 1.358 8 G CA -0.089 44.985 45.100 -0.044 0.000 0.897 8 G HN 2.237 nan 8.290 nan 0.000 0.567 9 G N -2.827 105.912 108.800 -0.102 0.000 2.479 9 G HA2 0.599 4.589 3.960 0.050 0.000 0.686 9 G HA3 0.599 4.589 3.960 0.050 0.000 0.686 9 G C 0.771 175.623 174.900 -0.080 0.000 1.295 9 G CA 0.665 45.705 45.100 -0.100 0.000 0.922 9 G HN 3.211 nan 8.290 nan 0.000 0.582 10 G N -1.751 107.009 108.800 -0.067 0.000 2.334 10 G HA2 0.616 4.606 3.960 0.050 0.000 0.315 10 G HA3 0.616 4.606 3.960 0.050 0.000 0.315 10 G C -0.179 174.694 174.900 -0.046 0.000 1.284 10 G CA 0.627 45.698 45.100 -0.048 0.000 0.985 10 G HN 2.615 nan 8.290 nan 0.000 0.504 11 S N -1.303 114.377 115.700 -0.033 0.000 2.451 11 S HA 0.817 5.317 4.470 0.050 0.000 0.301 11 S C -0.357 174.224 174.600 -0.032 0.000 1.116 11 S CA -0.071 58.115 58.200 -0.024 0.000 1.093 11 S CB 1.789 64.983 63.200 -0.010 0.000 1.017 11 S HN 2.126 nan 8.310 nan 0.000 0.482 12 V N 2.383 122.277 119.914 -0.033 0.000 3.102 12 V HA 0.566 4.716 4.120 0.050 0.000 0.312 12 V C -0.891 175.191 176.094 -0.020 0.000 1.135 12 V CA -0.906 61.373 62.300 -0.035 0.000 1.022 12 V CB 2.192 33.982 31.823 -0.055 0.000 1.056 12 V HN 1.088 nan 8.190 nan 0.000 0.436 13 Q N 2.277 122.066 119.800 -0.018 0.000 2.230 13 Q HA 0.697 5.067 4.340 0.050 0.000 0.248 13 Q C 0.101 176.097 176.000 -0.007 0.000 0.915 13 Q CA -0.069 55.728 55.803 -0.009 0.000 0.900 13 Q CB 1.555 30.288 28.738 -0.010 0.000 1.229 13 Q HN 1.173 nan 8.270 nan 0.000 0.439 14 A N 2.026 124.847 122.820 0.002 0.000 2.603 14 A HA 0.307 4.657 4.320 0.050 0.000 0.235 14 A C 1.133 178.718 177.584 0.002 0.000 1.035 14 A CA 1.000 53.041 52.037 0.007 0.000 0.755 14 A CB -0.813 18.194 19.000 0.011 0.000 0.954 14 A HN 1.308 nan 8.150 nan 0.000 0.511 15 G N 1.304 110.107 108.800 0.006 0.000 2.176 15 G HA2 0.010 4.000 3.960 0.050 0.000 0.253 15 G HA3 0.010 4.000 3.960 0.050 0.000 0.253 15 G C 0.965 175.859 174.900 -0.010 0.000 0.979 15 G CA 0.666 45.767 45.100 0.001 0.000 0.641 15 G HN 2.004 nan 8.290 nan 0.000 0.530 16 G N -0.613 108.177 108.800 -0.018 0.000 2.537 16 G HA2 0.674 4.664 3.960 0.050 0.000 0.297 16 G HA3 0.674 4.664 3.960 0.050 0.000 0.297 16 G C 0.175 175.043 174.900 -0.053 0.000 1.310 16 G CA 0.860 45.940 45.100 -0.034 0.000 1.027 16 G HN 1.098 nan 8.290 nan 0.000 0.505 17 S N -1.866 113.790 115.700 -0.074 0.000 2.766 17 S HA 0.850 5.350 4.470 0.050 0.000 0.307 17 S C -0.948 173.564 174.600 -0.146 0.000 1.121 17 S CA -0.717 57.416 58.200 -0.111 0.000 0.980 17 S CB 1.048 64.189 63.200 -0.097 0.000 1.159 17 S HN 0.702 nan 8.310 nan 0.000 0.546 18 L N 1.397 122.499 121.223 -0.201 0.000 3.206 18 L HA 0.367 4.737 4.340 0.050 0.000 0.260 18 L C -1.264 175.430 176.870 -0.294 0.000 0.959 18 L CA -0.306 54.396 54.840 -0.230 0.000 1.061 18 L CB 1.542 43.444 42.059 -0.261 0.000 1.760 18 L HN 0.794 nan 8.230 nan 0.000 0.495 19 R N 5.287 125.642 120.500 -0.241 0.000 2.310 19 R HA 0.573 4.943 4.340 0.050 0.000 0.316 19 R C -1.319 174.826 176.300 -0.257 0.000 1.004 19 R CA -0.583 55.366 56.100 -0.253 0.000 0.900 19 R CB 0.713 30.916 30.300 -0.162 0.000 1.152 19 R HN 0.575 nan 8.270 nan 0.000 0.513 20 L N 2.082 123.061 121.223 -0.407 0.000 2.417 20 L HA 0.288 4.658 4.340 0.050 0.000 0.268 20 L C 0.433 177.179 176.870 -0.207 0.000 1.158 20 L CA -0.022 54.581 54.840 -0.396 0.000 0.819 20 L CB 1.481 43.042 42.059 -0.830 0.000 1.112 20 L HN 0.532 nan 8.230 nan 0.000 0.458 21 S N 1.331 117.088 115.700 0.095 0.000 2.548 21 S HA 0.623 5.123 4.470 0.050 0.000 0.286 21 S C -1.388 173.469 174.600 0.428 0.000 1.098 21 S CA -0.555 57.796 58.200 0.252 0.000 0.930 21 S CB 1.732 64.997 63.200 0.108 0.000 1.070 21 S HN 0.726 nan 8.310 nan 0.000 0.480 22 c N 3.326 122.151 118.600 0.376 0.000 2.551 22 c HA 0.811 5.412 4.570 0.050 0.000 0.332 22 c C -0.784 173.345 174.090 0.066 0.000 1.139 22 c CA -0.073 56.367 56.329 0.185 0.000 1.328 22 c CB 0.447 42.946 42.510 -0.017 0.000 1.903 22 c HN 0.881 nan 8.230 nan 0.000 0.459 23 T N 4.688 119.246 114.554 0.007 0.000 2.812 23 T HA 0.684 5.064 4.350 0.050 0.000 0.282 23 T C -0.079 174.566 174.700 -0.091 0.000 0.990 23 T CA -0.157 61.901 62.100 -0.071 0.000 0.960 23 T CB 1.525 70.348 68.868 -0.075 0.000 0.948 23 T HN 1.100 nan 8.240 nan 0.000 0.438 24 A N 2.713 125.438 122.820 -0.158 0.000 2.309 24 A HA 0.699 5.050 4.320 0.050 0.000 0.290 24 A C 0.487 177.964 177.584 -0.178 0.000 1.206 24 A CA -0.414 51.535 52.037 -0.147 0.000 0.850 24 A CB 0.451 19.393 19.000 -0.096 0.000 1.118 24 A HN 0.691 nan 8.150 nan 0.000 0.523 25 S N 1.777 117.398 115.700 -0.131 0.000 2.715 25 S HA 0.732 5.232 4.470 0.050 0.000 0.307 25 S C 0.443 174.982 174.600 -0.100 0.000 1.119 25 S CA 0.301 58.436 58.200 -0.107 0.000 0.937 25 S CB 0.929 64.089 63.200 -0.068 0.000 1.150 25 S HN 2.504 nan 8.310 nan 0.000 0.521 26 G N 0.494 109.250 108.800 -0.072 0.000 2.527 26 G HA2 0.293 4.283 3.960 0.050 0.000 0.183 26 G HA3 0.293 4.283 3.960 0.050 0.000 0.183 26 G C 0.356 175.217 174.900 -0.065 0.000 0.167 26 G CA 0.332 45.399 45.100 -0.054 0.000 1.085 26 G HN 1.321 nan 8.290 nan 0.000 0.502 27 G N 0.612 109.384 108.800 -0.047 0.000 2.500 27 G HA2 1.067 5.057 3.960 0.050 0.000 0.299 27 G HA3 1.067 5.057 3.960 0.050 0.000 0.299 27 G C -0.279 174.619 174.900 -0.003 0.000 1.242 27 G CA 0.681 45.762 45.100 -0.032 0.000 0.859 27 G HN 2.304 nan 8.290 nan 0.000 0.481 32 Y N 2.214 122.518 120.300 0.007 0.000 2.200 32 Y HA -0.046 4.530 4.550 0.045 0.000 0.290 32 Y C 2.812 178.784 175.900 0.120 0.000 1.137 32 Y CA 3.206 61.268 58.100 -0.064 0.000 1.163 32 Y CB -0.476 37.921 38.460 -0.105 0.000 0.988 32 Y HN 0.744 nan 8.280 nan 0.000 0.518 33 S N -2.053 113.711 115.700 0.108 0.000 2.528 33 S HA -0.171 4.329 4.470 0.050 0.000 0.244 33 S C 1.597 176.210 174.600 0.022 0.000 0.982 33 S CA 1.475 59.692 58.200 0.029 0.000 0.953 33 S CB -0.940 62.295 63.200 0.057 0.000 0.754 33 S HN 0.473 nan 8.310 nan 0.000 0.529 34 T N 1.186 115.819 114.554 0.131 0.000 3.100 34 T HA 0.319 4.699 4.350 0.050 0.000 0.253 34 T C -0.165 174.510 174.700 -0.042 0.000 1.118 34 T CA 0.193 62.327 62.100 0.057 0.000 1.058 34 T CB -0.238 68.666 68.868 0.059 0.000 0.953 34 T HN 0.353 nan 8.240 nan 0.000 0.515 35 F N 1.256 121.073 119.950 -0.221 0.000 2.458 35 F HA 0.578 5.134 4.527 0.048 0.000 0.330 35 F C 0.577 176.228 175.800 -0.248 0.000 1.082 35 F CA -1.564 56.305 58.000 -0.218 0.000 0.995 35 F CB 1.330 40.182 39.000 -0.246 0.000 1.170 35 F HN -0.269 nan 8.300 nan 0.000 0.478 36 S N 2.706 118.382 115.700 -0.041 0.000 2.451 36 S HA 0.762 5.262 4.470 0.050 0.000 0.301 36 S C -0.586 174.145 174.600 0.220 0.000 1.116 36 S CA -0.574 57.555 58.200 -0.117 0.000 1.093 36 S CB 0.825 63.545 63.200 -0.800 0.000 1.017 36 S HN 0.366 nan 8.310 nan 0.000 0.482 37 L N 1.923 123.290 121.223 0.240 0.000 2.322 37 L HA 0.951 5.321 4.340 0.050 0.000 0.269 37 L C 0.478 177.503 176.870 0.259 0.000 1.012 37 L CA -0.522 54.456 54.840 0.230 0.000 0.815 37 L CB 1.870 43.978 42.059 0.081 0.000 1.295 37 L HN 0.772 nan 8.230 nan 0.000 0.438 38 G N -0.020 108.733 108.800 -0.077 0.000 2.752 38 G HA2 0.426 4.416 3.960 0.050 0.000 0.298 38 G HA3 0.426 4.416 3.960 0.050 0.000 0.298 38 G C -2.429 172.320 174.900 -0.251 0.000 1.434 38 G CA -0.593 44.440 45.100 -0.112 0.000 1.004 38 G HN 0.365 nan 8.290 nan 0.000 0.560 39 W N 1.222 122.529 121.300 0.012 0.000 2.351 39 W HA 0.725 5.421 4.660 0.060 0.000 0.311 39 W C -0.439 176.145 176.519 0.108 0.000 1.168 39 W CA -0.383 57.054 57.345 0.154 0.000 1.200 39 W CB 1.214 30.807 29.460 0.221 0.000 1.221 39 W HN 0.314 nan 8.180 nan 0.000 0.519 40 F N 1.837 121.965 119.950 0.297 0.000 2.613 40 F HA 0.697 5.257 4.527 0.056 0.000 0.342 40 F C 0.387 176.324 175.800 0.228 0.000 1.066 40 F CA -1.584 56.566 58.000 0.248 0.000 1.002 40 F CB 1.610 40.793 39.000 0.306 0.000 1.319 40 F HN 0.270 nan 8.300 nan 0.000 0.495 41 R N 0.716 121.374 120.500 0.264 0.000 2.781 41 R HA 0.675 5.045 4.340 0.050 0.000 0.269 41 R C -2.019 174.343 176.300 0.103 0.000 1.025 41 R CA -1.034 55.017 56.100 -0.082 0.000 0.914 41 R CB 2.391 32.220 30.300 -0.784 0.000 1.236 41 R HN 0.685 nan 8.270 nan 0.000 0.465 42 Q N 1.533 121.379 119.800 0.076 0.000 2.331 42 Q HA 0.505 4.875 4.340 0.050 0.000 0.249 42 Q C -1.816 174.234 176.000 0.082 0.000 0.913 42 Q CA -0.502 55.376 55.803 0.124 0.000 0.874 42 Q CB 2.334 31.209 28.738 0.229 0.000 1.384 42 Q HN 0.862 nan 8.270 nan 0.000 0.427 43 A N 4.222 127.077 122.820 0.058 0.000 2.252 43 A HA 0.781 5.131 4.320 0.050 0.000 0.305 43 A C -2.448 175.169 177.584 0.056 0.000 1.097 43 A CA -1.475 50.597 52.037 0.059 0.000 0.849 43 A CB 0.201 19.232 19.000 0.052 0.000 1.142 43 A HN 0.598 nan 8.150 nan 0.000 0.499 44 P HA 0.340 nan 4.420 nan 0.000 0.265 44 P C 0.895 178.216 177.300 0.034 0.000 1.222 44 P CA 1.699 64.824 63.100 0.042 0.000 0.767 44 P CB 0.699 32.422 31.700 0.039 0.000 0.801 45 G N 2.694 111.511 108.800 0.030 0.000 2.956 45 G HA2 -0.213 3.777 3.960 0.050 0.000 0.210 45 G HA3 -0.213 3.777 3.960 0.050 0.000 0.210 45 G C 0.134 175.048 174.900 0.023 0.000 1.316 45 G CA -0.467 44.647 45.100 0.023 0.000 0.819 45 G HN 0.538 nan 8.290 nan 0.000 0.544 46 Q N 1.503 121.319 119.800 0.028 0.000 2.492 46 Q HA 0.485 4.855 4.340 0.050 0.000 0.238 46 Q C 0.353 176.372 176.000 0.031 0.000 1.045 46 Q CA 0.160 55.980 55.803 0.028 0.000 0.934 46 Q CB 0.715 29.471 28.738 0.031 0.000 1.276 46 Q HN 0.687 nan 8.270 nan 0.000 0.521 47 E N 0.580 120.799 120.200 0.032 0.000 2.385 47 E HA 0.188 4.568 4.350 0.050 0.000 0.254 47 E C -0.432 176.202 176.600 0.058 0.000 1.228 47 E CA -0.599 55.821 56.400 0.033 0.000 0.956 47 E CB 0.595 30.315 29.700 0.033 0.000 1.116 47 E HN 0.267 nan 8.360 nan 0.000 0.507 48 R N 1.383 121.921 120.500 0.064 0.000 2.234 48 R HA 0.047 4.417 4.340 0.050 0.000 0.324 48 R C -0.297 176.132 176.300 0.214 0.000 1.054 48 R CA -0.055 56.123 56.100 0.130 0.000 0.912 48 R CB 0.396 30.733 30.300 0.061 0.000 1.030 48 R HN 0.518 nan 8.270 nan 0.000 0.455 49 E N 3.277 123.605 120.200 0.213 0.000 2.243 49 E HA 0.600 4.980 4.350 0.050 0.000 0.260 49 E C -1.237 175.430 176.600 0.111 0.000 0.985 49 E CA -1.256 55.240 56.400 0.160 0.000 0.858 49 E CB 1.440 31.173 29.700 0.055 0.000 1.210 49 E HN 0.529 nan 8.360 nan 0.000 0.411 50 A N 0.839 123.552 122.820 -0.178 0.000 2.303 50 A HA 0.462 4.812 4.320 0.050 0.000 0.317 50 A C 0.282 177.677 177.584 -0.315 0.000 1.149 50 A CA -0.705 50.897 52.037 -0.726 0.000 0.822 50 A CB 1.379 19.892 19.000 -0.812 0.000 1.131 50 A HN 0.455 nan 8.150 nan 0.000 0.493 51 V N 0.290 120.057 119.914 -0.245 0.000 3.219 51 V HA 0.538 4.688 4.120 0.050 0.000 0.240 51 V C 0.779 176.929 176.094 0.093 0.000 1.222 51 V CA 1.314 63.624 62.300 0.016 0.000 1.181 51 V CB 0.122 32.089 31.823 0.240 0.000 0.941 51 V HN 1.400 nan 8.190 nan 0.000 0.471 52 A N -0.552 122.299 122.820 0.052 0.000 2.594 52 A HA 0.884 5.235 4.320 0.050 0.000 0.296 52 A C -1.142 176.464 177.584 0.037 0.000 1.056 52 A CA 0.211 52.265 52.037 0.029 0.000 0.693 52 A CB 1.195 20.302 19.000 0.179 0.000 1.278 52 A HN 0.780 nan 8.150 nan 0.000 0.408 53 A N 0.639 123.470 122.820 0.019 0.000 2.527 53 A HA 0.924 5.274 4.320 0.050 0.000 0.293 53 A C -1.153 176.579 177.584 0.247 0.000 1.117 53 A CA -0.344 51.822 52.037 0.215 0.000 0.723 53 A CB 1.286 20.467 19.000 0.302 0.000 1.313 53 A HN 2.009 nan 8.150 nan 0.000 0.411 54 I N 0.608 121.372 120.570 0.324 0.000 2.548 54 I HA 0.634 4.834 4.170 0.050 0.000 0.287 54 I C 0.062 176.314 176.117 0.224 0.000 1.103 54 I CA -0.538 60.910 61.300 0.246 0.000 1.049 54 I CB 1.527 39.632 38.000 0.176 0.000 1.232 54 I HN 0.951 nan 8.210 nan 0.000 0.429 55 A N 4.896 127.848 122.820 0.220 0.000 2.287 55 A HA 0.686 5.036 4.320 0.050 0.000 0.273 55 A C 0.364 177.993 177.584 0.075 0.000 1.091 55 A CA -0.019 52.051 52.037 0.055 0.000 0.817 55 A CB 0.623 19.734 19.000 0.186 0.000 1.069 55 A HN 0.837 nan 8.150 nan 0.000 0.492 56 S N 0.037 115.762 115.700 0.041 0.000 2.640 56 S HA 0.453 4.953 4.470 0.050 0.000 0.262 56 S C 0.574 175.156 174.600 -0.029 0.000 1.232 56 S CA 0.337 58.532 58.200 -0.008 0.000 0.988 56 S CB -0.020 63.144 63.200 -0.060 0.000 1.034 56 S HN 1.070 nan 8.310 nan 0.000 0.569 57 M N -0.092 119.452 119.600 -0.093 0.000 2.576 57 M HA -0.199 4.311 4.480 0.050 0.000 0.200 57 M C 0.853 177.110 176.300 -0.073 0.000 0.487 57 M CA 0.806 56.023 55.300 -0.139 0.000 0.553 57 M CB -2.365 30.035 32.600 -0.334 0.000 2.042 57 M HN 1.289 nan 8.290 nan 0.000 0.758 58 G N -2.193 106.601 108.800 -0.011 0.000 3.345 58 G HA2 0.285 4.275 3.960 0.050 0.000 0.199 58 G HA3 0.285 4.275 3.960 0.050 0.000 0.199 58 G C 0.663 175.591 174.900 0.046 0.000 1.057 58 G CA 0.319 45.429 45.100 0.016 0.000 0.865 58 G HN 1.546 nan 8.290 nan 0.000 0.449 59 G N 0.078 108.921 108.800 0.072 0.000 2.145 59 G HA2 -0.083 3.907 3.960 0.050 0.000 0.176 59 G HA3 -0.083 3.907 3.960 0.050 0.000 0.176 59 G C 0.245 175.190 174.900 0.076 0.000 1.013 59 G CA 0.059 45.208 45.100 0.083 0.000 0.689 59 G HN 1.090 nan 8.290 nan 0.000 0.506 60 L N 2.181 123.463 121.223 0.098 0.000 2.513 60 L HA 0.392 4.762 4.340 0.050 0.000 0.272 60 L C 1.341 178.175 176.870 -0.060 0.000 1.187 60 L CA 0.905 55.749 54.840 0.007 0.000 0.895 60 L CB 0.616 42.734 42.059 0.099 0.000 1.147 60 L HN 0.457 nan 8.230 nan 0.000 0.483 61 T N 0.155 114.568 114.554 -0.236 0.000 2.859 61 T HA 0.595 4.975 4.350 0.050 0.000 0.281 61 T C -0.772 173.578 174.700 -0.584 0.000 1.005 61 T CA -0.673 61.270 62.100 -0.262 0.000 1.025 61 T CB 1.256 70.044 68.868 -0.133 0.000 0.977 61 T HN 0.230 nan 8.240 nan 0.000 0.458 62 Y N 0.747 120.864 120.300 -0.306 0.000 2.425 62 Y HA 0.630 5.210 4.550 0.050 0.000 0.344 62 Y C -0.827 174.818 175.900 -0.425 0.000 0.969 62 Y CA -1.357 56.615 58.100 -0.213 0.000 1.052 62 Y CB 1.750 40.158 38.460 -0.087 0.000 1.215 62 Y HN 0.688 nan 8.280 nan 0.000 0.451 63 Y N 0.449 120.833 120.300 0.140 0.000 2.536 63 Y HA 0.740 5.321 4.550 0.051 0.000 0.347 63 Y C 0.200 176.110 175.900 0.017 0.000 1.000 63 Y CA -1.609 56.532 58.100 0.069 0.000 1.051 63 Y CB 1.653 40.137 38.460 0.040 0.000 1.259 63 Y HN 0.740 nan 8.280 nan 0.000 0.468 64 A N 1.268 124.163 122.820 0.125 0.000 2.386 64 A HA 0.125 4.475 4.320 0.050 0.000 0.248 64 A C 0.829 178.425 177.584 0.019 0.000 1.082 64 A CA -0.200 51.852 52.037 0.026 0.000 0.789 64 A CB 0.143 19.123 19.000 -0.033 0.000 1.025 64 A HN 0.916 nan 8.150 nan 0.000 0.490 65 D N 1.049 121.448 120.400 -0.002 0.000 2.092 65 D HA -0.176 4.494 4.640 0.050 0.000 0.193 65 D C 2.314 178.580 176.300 -0.057 0.000 0.994 65 D CA 2.214 56.206 54.000 -0.015 0.000 0.828 65 D CB -0.471 40.322 40.800 -0.011 0.000 0.963 65 D HN 0.718 nan 8.370 nan 0.000 0.450 66 S N 0.451 116.105 115.700 -0.075 0.000 2.462 66 S HA -0.146 4.354 4.470 0.050 0.000 0.243 66 S C 1.933 176.409 174.600 -0.208 0.000 1.003 66 S CA 1.401 59.535 58.200 -0.111 0.000 0.970 66 S CB -0.445 62.699 63.200 -0.094 0.000 0.762 66 S HN 0.271 nan 8.310 nan 0.000 0.510 67 V N -2.908 116.839 119.914 -0.278 0.000 3.477 67 V HA 0.447 4.597 4.120 0.050 0.000 0.297 67 V C 0.350 176.255 176.094 -0.315 0.000 1.433 67 V CA -0.648 61.339 62.300 -0.521 0.000 1.052 67 V CB -0.529 30.641 31.823 -1.088 0.000 0.895 67 V HN 0.293 nan 8.190 nan 0.000 0.438 68 K N 1.027 121.319 120.400 -0.181 0.000 2.401 68 K HA 0.454 4.804 4.320 0.050 0.000 0.278 68 K C 1.336 177.820 176.600 -0.193 0.000 1.018 68 K CA 1.264 57.427 56.287 -0.207 0.000 0.981 68 K CB 0.527 32.976 32.500 -0.086 0.000 0.933 68 K HN 0.668 nan 8.250 nan 0.000 0.477 69 G N 3.898 112.546 108.800 -0.254 0.000 2.527 69 G HA2 -0.309 3.681 3.960 0.050 0.000 0.218 69 G HA3 -0.309 3.681 3.960 0.050 0.000 0.218 69 G C 1.049 175.890 174.900 -0.098 0.000 1.177 69 G CA 0.311 45.321 45.100 -0.150 0.000 0.695 69 G HN 0.677 nan 8.290 nan 0.000 0.517 70 R N -0.443 120.031 120.500 -0.044 0.000 2.052 70 R HA 0.335 4.706 4.340 0.050 0.000 0.224 70 R C 0.843 177.260 176.300 0.194 0.000 1.149 70 R CA 0.710 56.863 56.100 0.088 0.000 0.962 70 R CB -0.227 30.178 30.300 0.175 0.000 0.856 70 R HN 0.273 nan 8.270 nan 0.000 0.433 71 F N 1.389 121.259 119.950 -0.133 0.000 2.459 71 F HA 0.157 4.714 4.527 0.050 0.000 0.346 71 F C 0.337 176.053 175.800 -0.140 0.000 1.128 71 F CA -0.069 57.878 58.000 -0.089 0.000 1.268 71 F CB 0.971 39.986 39.000 0.024 0.000 1.161 71 F HN -0.128 nan 8.300 nan 0.000 0.583 72 T N 4.547 119.196 114.554 0.157 0.000 3.078 72 T HA 0.336 4.716 4.350 0.050 0.000 0.328 72 T C -0.379 174.482 174.700 0.269 0.000 0.987 72 T CA -0.414 61.800 62.100 0.190 0.000 1.049 72 T CB 0.699 69.605 68.868 0.063 0.000 1.011 72 T HN 0.488 nan 8.240 nan 0.000 0.463 73 I N 3.719 124.572 120.570 0.473 0.000 2.472 73 I HA 0.623 4.823 4.170 0.050 0.000 0.290 73 I C 0.201 176.461 176.117 0.239 0.000 1.016 73 I CA 0.309 61.790 61.300 0.302 0.000 1.348 73 I CB 0.594 38.760 38.000 0.277 0.000 1.417 73 I HN 0.770 nan 8.210 nan 0.000 0.521 74 S N 6.949 122.777 115.700 0.214 0.000 2.705 74 S HA 0.782 5.283 4.470 0.050 0.000 0.280 74 S C -0.949 173.767 174.600 0.194 0.000 1.174 74 S CA -1.061 57.244 58.200 0.175 0.000 0.823 74 S CB 2.088 65.367 63.200 0.132 0.000 1.162 74 S HN 0.886 nan 8.310 nan 0.000 0.487 75 R N -0.240 120.360 120.500 0.167 0.000 2.663 75 R HA 0.667 5.037 4.340 0.050 0.000 0.267 75 R C -2.454 173.941 176.300 0.157 0.000 1.038 75 R CA -0.698 55.519 56.100 0.196 0.000 0.886 75 R CB 1.507 31.941 30.300 0.224 0.000 1.249 75 R HN 0.626 nan 8.270 nan 0.000 0.463 76 D N 1.405 121.901 120.400 0.160 0.000 2.421 76 D HA 0.202 4.872 4.640 0.050 0.000 0.254 76 D C -0.398 175.971 176.300 0.115 0.000 1.238 76 D CA -0.485 53.576 54.000 0.101 0.000 0.919 76 D CB 1.307 42.136 40.800 0.048 0.000 1.152 76 D HN 0.584 nan 8.370 nan 0.000 0.552 77 N N 2.092 120.893 118.700 0.169 0.000 2.309 77 N HA -0.112 4.658 4.740 0.050 0.000 0.182 77 N C 1.588 177.141 175.510 0.072 0.000 1.018 77 N CA 0.793 53.992 53.050 0.247 0.000 0.876 77 N CB 0.188 38.813 38.487 0.229 0.000 0.972 77 N HN 0.516 nan 8.380 nan 0.000 0.434 78 A N 1.596 124.431 122.820 0.025 0.000 1.898 78 A HA -0.093 4.257 4.320 0.050 0.000 0.216 78 A C 2.000 179.541 177.584 -0.072 0.000 1.181 78 A CA 1.244 53.273 52.037 -0.014 0.000 0.620 78 A CB -0.183 18.815 19.000 -0.003 0.000 0.819 78 A HN 0.216 nan 8.150 nan 0.000 0.442 79 K N -1.013 119.330 120.400 -0.095 0.000 2.444 79 K HA 0.068 4.418 4.320 0.050 0.000 0.193 79 K C -0.392 176.035 176.600 -0.288 0.000 1.024 79 K CA 0.293 56.497 56.287 -0.139 0.000 1.077 79 K CB 0.079 32.527 32.500 -0.087 0.000 0.833 79 K HN 0.452 nan 8.250 nan 0.000 0.517 80 N N 1.267 119.668 118.700 -0.498 0.000 2.738 80 N HA -0.127 4.643 4.740 0.050 0.000 0.249 80 N C -1.464 173.477 175.510 -0.948 0.000 1.047 80 N CA 1.106 53.392 53.050 -1.274 0.000 0.707 80 N CB -1.356 36.609 38.487 -0.870 0.000 0.937 80 N HN 0.084 nan 8.380 nan 0.000 0.545 81 T N -0.722 113.570 114.554 -0.437 0.000 2.876 81 T HA 0.667 5.047 4.350 0.050 0.000 0.289 81 T C -0.039 174.756 174.700 0.160 0.000 1.014 81 T CA -0.605 61.446 62.100 -0.082 0.000 0.986 81 T CB 2.354 71.202 68.868 -0.033 0.000 1.021 81 T HN -0.068 nan 8.240 nan 0.000 0.458 82 V N 2.772 122.827 119.914 0.235 0.000 2.513 82 V HA 0.695 4.845 4.120 0.050 0.000 0.299 82 V C -0.009 176.353 176.094 0.447 0.000 1.035 82 V CA -0.675 61.829 62.300 0.341 0.000 0.889 82 V CB 1.941 33.944 31.823 0.299 0.000 0.988 82 V HN 1.014 nan 8.190 nan 0.000 0.440 83 T N 5.270 120.061 114.554 0.396 0.000 2.861 83 T HA 0.628 5.009 4.350 0.050 0.000 0.287 83 T C -1.082 173.674 174.700 0.093 0.000 1.003 83 T CA -0.354 61.892 62.100 0.243 0.000 0.977 83 T CB 1.736 70.670 68.868 0.110 0.000 0.996 83 T HN 0.423 nan 8.240 nan 0.000 0.448 84 L N 3.581 124.624 121.223 -0.301 0.000 2.345 84 L HA 0.570 4.940 4.340 0.050 0.000 0.274 84 L C -0.603 175.998 176.870 -0.449 0.000 0.999 84 L CA -0.577 53.964 54.840 -0.499 0.000 0.849 84 L CB 1.547 42.890 42.059 -1.194 0.000 1.220 84 L HN 0.547 nan 8.230 nan 0.000 0.422 85 Q N 5.278 124.915 119.800 -0.271 0.000 2.390 85 Q HA 0.483 4.854 4.340 0.050 0.000 0.249 85 Q C -1.289 174.478 176.000 -0.389 0.000 0.996 85 Q CA 0.182 55.819 55.803 -0.275 0.000 0.899 85 Q CB 0.822 29.479 28.738 -0.134 0.000 1.216 85 Q HN 0.665 nan 8.270 nan 0.000 0.465 86 M N 4.319 123.550 119.600 -0.614 0.000 2.069 86 M HA 0.321 4.831 4.480 0.050 0.000 0.349 86 M C 0.282 176.374 176.300 -0.347 0.000 1.194 86 M CA -0.469 54.307 55.300 -0.873 0.000 1.081 86 M CB 0.982 32.775 32.600 -1.344 0.000 1.500 86 M HN 0.516 nan 8.290 nan 0.000 0.438 87 N N 1.431 120.059 118.700 -0.119 0.000 2.349 87 N HA -0.002 4.768 4.740 0.050 0.000 0.180 87 N C 0.315 175.823 175.510 -0.004 0.000 1.024 87 N CA 0.884 53.903 53.050 -0.052 0.000 0.869 87 N CB 0.269 38.739 38.487 -0.027 0.000 1.022 87 N HN 0.560 nan 8.380 nan 0.000 0.433 88 N N 1.658 120.395 118.700 0.061 0.000 3.112 88 N HA 0.155 4.925 4.740 0.050 0.000 0.270 88 N C -0.886 174.674 175.510 0.083 0.000 1.385 88 N CA -0.115 52.965 53.050 0.049 0.000 0.986 88 N CB 0.014 38.524 38.487 0.038 0.000 1.261 88 N HN 0.112 nan 8.380 nan 0.000 0.495 89 L N 1.866 123.128 121.223 0.065 0.000 2.540 89 L HA 0.010 4.380 4.340 0.050 0.000 0.276 89 L C 0.674 177.587 176.870 0.072 0.000 1.212 89 L CA 0.666 55.559 54.840 0.088 0.000 0.893 89 L CB 0.288 42.357 42.059 0.017 0.000 1.138 89 L HN 0.128 nan 8.230 nan 0.000 0.491 90 K N 4.059 124.516 120.400 0.095 0.000 2.328 90 K HA 0.347 4.697 4.320 0.050 0.000 0.246 90 K C -1.933 174.711 176.600 0.074 0.000 0.955 90 K CA -1.728 54.598 56.287 0.066 0.000 0.817 90 K CB 1.705 34.237 32.500 0.054 0.000 1.208 90 K HN 0.106 nan 8.250 nan 0.000 0.432 91 P HA -0.205 nan 4.420 nan 0.000 0.222 91 P C 0.252 177.593 177.300 0.069 0.000 1.142 91 P CA 1.151 64.285 63.100 0.056 0.000 0.788 91 P CB 0.267 31.991 31.700 0.039 0.000 0.767 92 E N -0.941 119.300 120.200 0.069 0.000 2.358 92 E HA -0.095 4.285 4.350 0.050 0.000 0.195 92 E C 0.957 177.621 176.600 0.107 0.000 1.010 92 E CA 0.822 57.262 56.400 0.067 0.000 0.856 92 E CB -0.786 28.939 29.700 0.042 0.000 0.795 92 E HN 0.361 nan 8.360 nan 0.000 0.504 93 D N 1.244 121.738 120.400 0.158 0.000 2.323 93 D HA -0.025 4.645 4.640 0.050 0.000 0.209 93 D C 0.132 176.631 176.300 0.332 0.000 0.973 93 D CA 0.470 54.645 54.000 0.292 0.000 0.874 93 D CB -0.262 40.749 40.800 0.351 0.000 0.930 93 D HN -0.011 nan 8.370 nan 0.000 0.521 94 T N 1.630 116.306 114.554 0.203 0.000 2.778 94 T HA 0.374 4.755 4.350 0.050 0.000 0.282 94 T C 0.266 175.083 174.700 0.196 0.000 0.983 94 T CA 0.345 62.554 62.100 0.181 0.000 1.193 94 T CB 0.218 69.150 68.868 0.106 0.000 0.938 94 T HN 0.215 nan 8.240 nan 0.000 0.523 95 A N 3.744 126.722 122.820 0.265 0.000 2.415 95 A HA 0.575 4.926 4.320 0.050 0.000 0.294 95 A C -1.361 176.362 177.584 0.231 0.000 1.019 95 A CA -0.940 51.202 52.037 0.174 0.000 0.603 95 A CB 0.565 19.596 19.000 0.052 0.000 1.382 95 A HN 0.816 nan 8.150 nan 0.000 0.483 96 I N 0.815 121.444 120.570 0.097 0.000 2.315 96 I HA 0.621 4.822 4.170 0.050 0.000 0.291 96 I C -1.466 174.610 176.117 -0.069 0.000 1.006 96 I CA -0.576 60.741 61.300 0.028 0.000 1.265 96 I CB 0.389 38.320 38.000 -0.115 0.000 1.387 96 I HN 0.518 nan 8.210 nan 0.000 0.475 97 Y N 7.318 127.581 120.300 -0.062 0.000 2.350 97 Y HA 0.363 4.941 4.550 0.048 0.000 0.340 97 Y C -0.699 175.279 175.900 0.131 0.000 1.006 97 Y CA -0.227 57.961 58.100 0.146 0.000 1.166 97 Y CB 0.539 39.128 38.460 0.214 0.000 1.168 97 Y HN 0.404 nan 8.280 nan 0.000 0.502 98 Y N 1.727 122.328 120.300 0.502 0.000 2.342 98 Y HA 0.427 5.003 4.550 0.043 0.000 0.334 98 Y C 0.451 176.490 175.900 0.232 0.000 1.067 98 Y CA -0.850 57.497 58.100 0.412 0.000 1.128 98 Y CB 1.144 39.895 38.460 0.485 0.000 1.200 98 Y HN 0.656 nan 8.280 nan 0.000 0.464 99 c N 2.631 121.250 118.600 0.030 0.000 2.382 99 c HA 0.947 5.547 4.570 0.050 0.000 0.363 99 c C -0.007 173.826 174.090 -0.429 0.000 1.213 99 c CA -0.086 55.858 56.329 -0.641 0.000 2.363 99 c CB -0.439 41.623 42.510 -0.746 0.000 2.397 99 c HN 0.963 nan 8.230 nan 0.000 0.573 100 A N 2.318 124.750 122.820 -0.647 0.000 2.610 100 A HA 0.950 5.300 4.320 0.050 0.000 0.291 100 A C -1.039 176.328 177.584 -0.362 0.000 1.086 100 A CA 0.102 51.675 52.037 -0.774 0.000 0.677 100 A CB 0.982 18.929 19.000 -1.755 0.000 1.278 100 A HN 2.332 nan 8.150 nan 0.000 0.414 101 A N -0.549 122.258 122.820 -0.022 0.000 2.606 101 A HA 0.906 5.256 4.320 0.050 0.000 0.293 101 A C -1.448 176.462 177.584 0.545 0.000 1.082 101 A CA -0.102 52.161 52.037 0.378 0.000 0.685 101 A CB 1.328 20.540 19.000 0.353 0.000 1.284 101 A HN 2.362 nan 8.150 nan 0.000 0.408 102 V N 0.786 120.978 119.914 0.463 0.000 2.969 102 V HA 0.632 4.782 4.120 0.050 0.000 0.304 102 V C -0.710 175.303 176.094 -0.134 0.000 1.192 102 V CA -0.678 61.725 62.300 0.171 0.000 0.962 102 V CB 1.957 33.750 31.823 -0.051 0.000 1.045 102 V HN 0.991 nan 8.190 nan 0.000 0.428 103 R N 3.812 124.088 120.500 -0.374 0.000 2.608 103 R HA 0.620 4.990 4.340 0.050 0.000 0.277 103 R C 0.197 176.262 176.300 -0.392 0.000 1.341 103 R CA 0.864 56.481 56.100 -0.805 0.000 1.199 103 R CB 0.137 29.972 30.300 -0.776 0.000 1.156 103 R HN 1.151 nan 8.270 nan 0.000 0.558 104 G N 1.686 110.288 108.800 -0.330 0.000 2.393 104 G HA2 0.104 4.094 3.960 0.050 0.000 0.264 104 G HA3 0.104 4.094 3.960 0.050 0.000 0.264 104 G C -2.363 172.427 174.900 -0.184 0.000 1.221 104 G CA -0.458 44.518 45.100 -0.206 0.000 0.912 104 G HN 0.317 nan 8.290 nan 0.000 0.483 105 Y N 0.066 120.164 120.300 -0.338 0.000 2.519 105 Y HA 0.700 5.280 4.550 0.049 0.000 0.336 105 Y C -1.637 174.082 175.900 -0.302 0.000 1.089 105 Y CA -1.885 55.962 58.100 -0.422 0.000 1.025 105 Y CB 1.647 39.966 38.460 -0.234 0.000 1.318 105 Y HN 0.946 nan 8.280 nan 0.000 0.452 106 F N 2.491 121.876 119.950 -0.941 0.000 2.664 106 F HA 0.685 5.240 4.527 0.047 0.000 0.317 106 F C -0.708 174.527 175.800 -0.942 0.000 1.108 106 F CA -1.712 55.807 58.000 -0.802 0.000 0.957 106 F CB 1.509 40.199 39.000 -0.517 0.000 1.365 106 F HN 0.377 nan 8.300 nan 0.000 0.475 107 M N 0.562 119.973 119.600 -0.315 0.000 2.502 107 M HA 0.406 4.916 4.480 0.050 0.000 0.351 107 M C -0.985 174.994 176.300 -0.535 0.000 1.118 107 M CA -0.078 55.066 55.300 -0.260 0.000 0.952 107 M CB 0.494 33.044 32.600 -0.083 0.000 1.424 107 M HN 0.682 nan 8.290 nan 0.000 0.529 108 R N 0.114 120.085 120.500 -0.882 0.000 2.810 108 R HA 0.509 4.880 4.340 0.050 0.000 0.266 108 R C -1.035 174.642 176.300 -1.038 0.000 1.061 108 R CA -0.880 54.672 56.100 -0.912 0.000 0.943 108 R CB 0.736 30.791 30.300 -0.408 0.000 1.237 108 R HN 0.008 nan 8.270 nan 0.000 0.459 109 L N 4.917 125.813 121.223 -0.546 0.000 2.385 109 L HA 0.363 4.733 4.340 0.050 0.000 0.285 109 L C -1.899 174.719 176.870 -0.420 0.000 1.125 109 L CA -1.328 53.298 54.840 -0.356 0.000 0.890 109 L CB -0.076 41.907 42.059 -0.126 0.000 1.251 109 L HN 0.567 nan 8.230 nan 0.000 0.445 110 P HA 0.112 nan 4.420 nan 0.000 0.285 110 P C -0.448 176.751 177.300 -0.168 0.000 1.282 110 P CA -0.210 62.544 63.100 -0.578 0.000 0.778 110 P CB 0.584 31.581 31.700 -1.171 0.000 1.222 111 S N -2.683 112.963 115.700 -0.089 0.000 2.806 111 S HA 0.316 4.816 4.470 0.050 0.000 0.315 111 S C 1.408 176.256 174.600 0.412 0.000 1.127 111 S CA -0.390 57.911 58.200 0.169 0.000 0.918 111 S CB 0.742 63.903 63.200 -0.066 0.000 1.240 111 S HN 0.342 nan 8.310 nan 0.000 0.552 112 S N 1.582 117.552 115.700 0.451 0.000 2.372 112 S HA -0.213 4.287 4.470 0.050 0.000 0.227 112 S C 1.634 176.403 174.600 0.282 0.000 1.044 112 S CA 1.936 60.290 58.200 0.257 0.000 1.050 112 S CB -1.007 62.326 63.200 0.222 0.000 0.901 112 S HN 0.924 nan 8.310 nan 0.000 0.447 113 H N 0.366 119.547 119.070 0.184 0.000 2.547 113 H HA 0.277 4.862 4.556 0.049 0.000 0.274 113 H C 0.662 176.004 175.328 0.024 0.000 1.024 113 H CA 0.396 56.505 56.048 0.100 0.000 1.155 113 H CB -0.837 28.947 29.762 0.038 0.000 1.344 113 H HN 0.513 nan 8.280 nan 0.000 0.598 114 N N -0.109 118.449 118.700 -0.235 0.000 2.299 114 N HA 0.088 4.858 4.740 0.050 0.000 0.187 114 N C -0.810 174.400 175.510 -0.500 0.000 1.099 114 N CA -0.166 52.645 53.050 -0.399 0.000 0.867 114 N CB 0.407 38.512 38.487 -0.636 0.000 0.974 114 N HN 0.049 nan 8.380 nan 0.000 0.477 115 F N 0.040 119.925 119.950 -0.108 0.000 2.492 115 F HA 0.429 4.984 4.527 0.047 0.000 0.327 115 F C 1.404 177.106 175.800 -0.164 0.000 1.079 115 F CA -0.929 56.956 58.000 -0.193 0.000 0.967 115 F CB 1.896 40.585 39.000 -0.519 0.000 1.169 115 F HN -0.293 nan 8.300 nan 0.000 0.472 116 R N 0.971 121.417 120.500 -0.091 0.000 2.142 116 R HA 0.198 4.568 4.340 0.050 0.000 0.204 116 R C -0.636 175.419 176.300 -0.409 0.000 1.059 116 R CA 0.406 56.302 56.100 -0.341 0.000 1.055 116 R CB 0.226 30.091 30.300 -0.725 0.000 0.976 116 R HN 0.611 nan 8.270 nan 0.000 0.483 117 Y N -1.043 119.333 120.300 0.126 0.000 2.361 117 Y HA 0.348 4.918 4.550 0.033 0.000 0.332 117 Y C -0.701 175.190 175.900 -0.015 0.000 1.101 117 Y CA -0.893 57.291 58.100 0.139 0.000 1.137 117 Y CB 0.931 39.474 38.460 0.138 0.000 1.207 117 Y HN -0.019 nan 8.280 nan 0.000 0.463 118 W N -0.134 121.236 121.300 0.116 0.000 3.029 118 W HA 0.677 5.356 4.660 0.031 0.000 0.339 118 W C 0.126 176.679 176.519 0.057 0.000 1.198 118 W CA -1.194 56.165 57.345 0.023 0.000 1.148 118 W CB 1.407 30.832 29.460 -0.058 0.000 1.451 118 W HN 0.702 nan 8.180 nan 0.000 0.564 119 G N 0.229 109.230 108.800 0.336 0.000 2.537 119 G HA2 0.337 4.327 3.960 0.050 0.000 0.297 119 G HA3 0.337 4.327 3.960 0.050 0.000 0.297 119 G C -0.030 175.064 174.900 0.324 0.000 1.310 119 G CA -0.380 44.864 45.100 0.239 0.000 1.027 119 G HN 0.390 nan 8.290 nan 0.000 0.505 120 Q N -0.396 119.546 119.800 0.237 0.000 2.280 120 Q HA 0.265 4.635 4.340 0.050 0.000 0.201 120 Q C 1.020 177.145 176.000 0.208 0.000 0.890 120 Q CA 0.552 56.493 55.803 0.229 0.000 0.947 120 Q CB 0.575 29.396 28.738 0.139 0.000 1.081 120 Q HN 1.174 nan 8.270 nan 0.000 0.502 121 G N 0.626 109.501 108.800 0.125 0.000 2.663 121 G HA2 -0.129 3.861 3.960 0.050 0.000 0.686 121 G HA3 -0.129 3.861 3.960 0.050 0.000 0.686 121 G C -0.753 174.095 174.900 -0.087 0.000 1.246 121 G CA -0.578 44.338 45.100 -0.307 0.000 0.795 121 G HN 0.046 nan 8.290 nan 0.000 0.627 122 T N 1.211 115.714 114.554 -0.084 0.000 3.293 122 T HA 0.469 4.849 4.350 0.050 0.000 0.320 122 T C -0.193 174.531 174.700 0.040 0.000 0.995 122 T CA -0.465 61.651 62.100 0.028 0.000 1.041 122 T CB 1.703 70.633 68.868 0.103 0.000 1.058 122 T HN 0.905 nan 8.240 nan 0.000 0.453 123 Q N 2.486 122.301 119.800 0.024 0.000 2.311 123 Q HA 0.459 4.830 4.340 0.050 0.000 0.272 123 Q C -1.099 174.924 176.000 0.038 0.000 1.012 123 Q CA 0.076 55.907 55.803 0.045 0.000 0.891 123 Q CB 0.498 29.253 28.738 0.029 0.000 1.201 123 Q HN 0.504 nan 8.270 nan 0.000 0.391 124 V N 4.423 124.384 119.914 0.079 0.000 2.482 124 V HA 0.436 4.587 4.120 0.050 0.000 0.295 124 V C -0.791 175.337 176.094 0.056 0.000 1.026 124 V CA -0.685 61.618 62.300 0.006 0.000 0.856 124 V CB 2.172 33.906 31.823 -0.149 0.000 1.001 124 V HN 0.865 nan 8.190 nan 0.000 0.424 125 T N 4.559 119.124 114.554 0.018 0.000 2.815 125 T HA 0.550 4.930 4.350 0.050 0.000 0.289 125 T C -0.430 174.279 174.700 0.016 0.000 1.000 125 T CA -0.367 61.753 62.100 0.033 0.000 0.958 125 T CB 1.527 70.410 68.868 0.026 0.000 0.944 125 T HN 0.307 nan 8.240 nan 0.000 0.442 126 V N 4.198 124.132 119.914 0.033 0.000 2.370 126 V HA 0.664 4.814 4.120 0.050 0.000 0.283 126 V C 0.183 176.293 176.094 0.027 0.000 1.023 126 V CA -0.729 61.585 62.300 0.024 0.000 0.857 126 V CB 1.427 33.273 31.823 0.039 0.000 0.985 126 V HN 1.032 nan 8.190 nan 0.000 0.443 127 S N 2.697 118.406 115.700 0.016 0.000 2.566 127 S HA 0.623 5.123 4.470 0.050 0.000 0.298 127 S C -0.161 174.447 174.600 0.012 0.000 1.083 127 S CA -0.664 57.546 58.200 0.016 0.000 0.978 127 S CB 1.782 64.989 63.200 0.012 0.000 1.073 127 S HN 0.706 nan 8.310 nan 0.000 0.491 128 S N 0.826 116.534 115.700 0.013 0.000 2.552 128 S HA 0.564 5.064 4.470 0.050 0.000 0.289 128 S C 0.303 174.907 174.600 0.006 0.000 1.304 128 S CA 0.626 58.832 58.200 0.010 0.000 1.063 128 S CB -0.547 62.660 63.200 0.010 0.000 0.848 128 S HN 1.533 nan 8.310 nan 0.000 0.499 129 R N 0.000 120.503 120.500 0.005 0.000 2.786 129 R HA 0.000 4.370 4.340 0.050 0.000 0.208 129 R CA 0.000 nan 56.100 nan 0.000 0.921 129 R CB 0.000 nan 30.300 nan 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535