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 3pl6_1_A DATA FIRST_RESID -1 DATA SEQUENCE DIVADHVASC GVNLYQFYGP SGQYTHEFDG DEQFYVDLER KETAWRWPEF DATA SEQUENCE SKFGGFDPQG ALRNMAVAKH NLNIMIKRYN STAATNEVPE VTVFSKSPVT DATA SEQUENCE LGQPNTLIcL VDNIFPPVVN ITWLSNGQSV TEGVSETSFL SKSDHSFFKI DATA SEQUENCE SYLTFLPSAD EIYDcKVEHW GLDQPLLKHW EP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -1 D C 0.000 176.286 176.300 -0.023 0.000 2.045 -1 D CA 0.000 53.985 54.000 -0.026 0.000 0.868 -1 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 0 I N 2.479 123.034 120.570 -0.026 0.000 2.354 0 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 0 I C 0.433 176.531 176.117 -0.033 0.000 0.989 0 I CA -1.081 60.205 61.300 -0.024 0.000 1.188 0 I CB 1.875 39.864 38.000 -0.019 0.000 1.342 0 I HN 0.081 nan 8.210 nan 0.000 0.457 1 V N 6.625 126.520 119.914 -0.032 0.000 2.439 1 V HA 0.905 5.024 4.120 -0.000 0.000 0.282 1 V C -0.114 175.952 176.094 -0.045 0.000 1.039 1 V CA 0.115 62.389 62.300 -0.042 0.000 0.913 1 V CB 1.146 32.946 31.823 -0.038 0.000 0.983 1 V HN 0.942 nan 8.190 nan 0.000 0.460 2 A N 4.406 127.187 122.820 -0.065 0.000 2.612 2 A HA 0.619 4.939 4.320 -0.000 0.000 0.293 2 A C 0.052 177.550 177.584 -0.143 0.000 1.075 2 A CA -0.294 51.697 52.037 -0.076 0.000 0.680 2 A CB 1.409 20.378 19.000 -0.052 0.000 1.279 2 A HN 0.694 nan 8.150 nan 0.000 0.411 3 D N 0.375 120.656 120.400 -0.197 0.000 2.149 3 D HA 0.065 4.704 4.640 -0.000 0.000 0.201 3 D C 0.050 175.894 176.300 -0.760 0.000 0.972 3 D CA 1.700 55.439 54.000 -0.434 0.000 0.835 3 D CB 0.019 40.559 40.800 -0.432 0.000 0.966 3 D HN 0.562 nan 8.370 nan 0.000 0.476 4 H N -1.446 117.589 119.070 -0.059 0.000 2.895 4 H HA 0.537 5.093 4.556 -0.000 0.000 0.373 4 H C -0.986 174.248 175.328 -0.155 0.000 1.174 4 H CA -0.758 55.197 56.048 -0.155 0.000 1.144 4 H CB 2.343 32.043 29.762 -0.102 0.000 1.793 4 H HN -0.218 nan 8.280 nan 0.000 0.551 5 V N 0.881 120.707 119.914 -0.147 0.000 2.733 5 V HA 0.766 4.886 4.120 -0.000 0.000 0.306 5 V C -1.175 174.822 176.094 -0.161 0.000 1.084 5 V CA -0.397 61.840 62.300 -0.104 0.000 0.905 5 V CB 1.393 33.163 31.823 -0.089 0.000 1.010 5 V HN 1.010 nan 8.190 nan 0.000 0.424 6 A N 4.164 126.973 122.820 -0.019 0.000 2.355 6 A HA 0.884 5.203 4.320 -0.000 0.000 0.324 6 A C -0.249 177.324 177.584 -0.018 0.000 1.117 6 A CA -0.555 51.515 52.037 0.055 0.000 0.785 6 A CB 2.019 21.179 19.000 0.266 0.000 1.254 6 A HN 0.973 nan 8.150 nan 0.000 0.453 7 S N 1.146 116.804 115.700 -0.071 0.000 2.505 7 S HA 0.293 4.762 4.470 -0.000 0.000 0.280 7 S C -0.131 174.244 174.600 -0.374 0.000 1.197 7 S CA -0.489 57.615 58.200 -0.160 0.000 1.138 7 S CB -0.213 62.905 63.200 -0.137 0.000 1.010 7 S HN 0.894 nan 8.310 nan 0.000 0.480 8 C N 0.996 120.037 119.300 -0.433 0.000 2.694 8 C HA 0.807 5.267 4.460 -0.000 0.000 0.517 8 C C 1.102 175.694 174.990 -0.664 0.000 1.184 8 C CA -0.958 57.450 59.018 -1.015 0.000 1.476 8 C CB -1.844 25.660 27.740 -0.393 0.000 1.743 8 C HN 0.912 nan 8.230 nan 0.000 0.612 9 G N 0.334 108.776 108.800 -0.597 0.000 2.823 9 G HA2 0.215 4.174 3.960 -0.000 0.000 0.235 9 G HA3 0.215 4.174 3.960 -0.000 0.000 0.235 9 G C -0.898 173.871 174.900 -0.219 0.000 3.696 9 G CA -0.554 44.409 45.100 -0.228 0.000 0.652 9 G HN 0.493 nan 8.290 nan 0.000 0.431 10 V N 2.492 122.200 119.914 -0.343 0.000 2.304 10 V HA 0.358 4.478 4.120 -0.000 0.000 0.269 10 V C 0.136 176.152 176.094 -0.130 0.000 1.036 10 V CA -0.726 61.482 62.300 -0.154 0.000 0.840 10 V CB 0.852 32.611 31.823 -0.107 0.000 1.036 10 V HN 0.551 nan 8.190 nan 0.000 0.466 11 N N 5.135 123.854 118.700 0.032 0.000 2.469 11 N HA 0.465 5.205 4.740 -0.000 0.000 0.253 11 N C -1.038 174.586 175.510 0.191 0.000 0.970 11 N CA -0.562 52.585 53.050 0.161 0.000 0.940 11 N CB 2.600 41.228 38.487 0.236 0.000 1.128 11 N HN 0.419 nan 8.380 nan 0.000 0.503 12 L N 3.434 124.777 121.223 0.200 0.000 2.346 12 L HA 0.559 4.898 4.340 -0.000 0.000 0.276 12 L C -1.753 175.248 176.870 0.218 0.000 1.006 12 L CA -0.704 54.242 54.840 0.176 0.000 0.817 12 L CB 1.131 43.219 42.059 0.048 0.000 1.272 12 L HN 0.436 nan 8.230 nan 0.000 0.421 13 Y N 3.633 123.968 120.300 0.058 0.000 2.399 13 Y HA 0.507 5.057 4.550 -0.000 0.000 0.327 13 Y C -1.203 174.725 175.900 0.045 0.000 1.111 13 Y CA -0.465 57.663 58.100 0.047 0.000 1.047 13 Y CB 1.594 40.097 38.460 0.072 0.000 1.259 13 Y HN 0.769 nan 8.280 nan 0.000 0.434 14 Q N 4.056 123.668 119.800 -0.312 0.000 2.413 14 Q HA 0.360 4.700 4.340 -0.000 0.000 0.276 14 Q C -0.414 175.539 176.000 -0.077 0.000 1.099 14 Q CA -0.890 54.857 55.803 -0.093 0.000 0.814 14 Q CB 2.114 30.788 28.738 -0.106 0.000 1.379 14 Q HN 0.699 nan 8.270 nan 0.000 0.436 15 F N 0.996 120.938 119.950 -0.013 0.000 2.171 15 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 15 F C 0.579 176.395 175.800 0.026 0.000 1.090 15 F CA 0.703 58.719 58.000 0.027 0.000 1.293 15 F CB 0.230 39.263 39.000 0.055 0.000 1.013 15 F HN 0.722 nan 8.300 nan 0.000 0.486 16 Y N 1.486 121.813 120.300 0.045 0.000 2.674 16 Y HA 0.401 4.951 4.550 -0.000 0.000 0.354 16 Y C 0.654 176.478 175.900 -0.126 0.000 1.089 16 Y CA 0.346 58.448 58.100 0.003 0.000 1.444 16 Y CB 0.085 38.644 38.460 0.165 0.000 1.187 16 Y HN 0.310 nan 8.280 nan 0.000 0.523 17 G N 5.074 113.524 108.800 -0.584 0.000 3.154 17 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.114 17 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.114 17 G C -1.944 172.723 174.900 -0.388 0.000 2.421 17 G CA -0.195 44.599 45.100 -0.510 0.000 1.271 17 G HN 0.638 nan 8.290 nan 0.000 0.371 18 P HA 0.664 nan 4.420 nan 0.000 0.275 18 P C -0.552 176.524 177.300 -0.373 0.000 1.266 18 P CA 0.457 63.337 63.100 -0.367 0.000 0.793 18 P CB 1.767 33.325 31.700 -0.237 0.000 1.074 19 S N -2.494 112.813 115.700 -0.655 0.000 2.622 19 S HA 0.602 5.072 4.470 -0.000 0.000 0.275 19 S C -0.842 173.294 174.600 -0.773 0.000 1.112 19 S CA -0.102 57.766 58.200 -0.553 0.000 0.837 19 S CB 0.703 63.736 63.200 -0.278 0.000 1.082 19 S HN 0.938 nan 8.310 nan 0.000 0.456 20 G N 0.640 109.269 108.800 -0.284 0.000 2.866 20 G HA2 0.734 4.694 3.960 -0.000 0.000 0.289 20 G HA3 0.734 4.694 3.960 -0.000 0.000 0.289 20 G C -1.769 173.175 174.900 0.075 0.000 1.396 20 G CA -0.414 44.672 45.100 -0.022 0.000 0.848 20 G HN 0.730 nan 8.290 nan 0.000 0.515 21 Q N -1.164 118.721 119.800 0.141 0.000 2.353 21 Q HA 0.531 4.871 4.340 -0.000 0.000 0.275 21 Q C -2.435 173.706 176.000 0.236 0.000 1.029 21 Q CA -0.842 55.052 55.803 0.152 0.000 0.848 21 Q CB 2.916 31.686 28.738 0.054 0.000 1.390 21 Q HN 0.612 nan 8.270 nan 0.000 0.401 22 Y N 1.973 122.371 120.300 0.164 0.000 2.386 22 Y HA 0.608 5.158 4.550 -0.000 0.000 0.334 22 Y C -1.239 174.747 175.900 0.143 0.000 1.002 22 Y CA -0.022 58.183 58.100 0.175 0.000 1.068 22 Y CB 1.983 40.577 38.460 0.222 0.000 1.203 22 Y HN 0.702 nan 8.280 nan 0.000 0.443 23 T N 1.591 115.880 114.554 -0.442 0.000 2.853 23 T HA 0.496 4.845 4.350 -0.000 0.000 0.311 23 T C -1.728 172.645 174.700 -0.545 0.000 1.307 23 T CA -0.887 60.980 62.100 -0.388 0.000 1.019 23 T CB 1.741 70.506 68.868 -0.170 0.000 1.264 23 T HN 0.762 nan 8.240 nan 0.000 0.497 24 H N 0.204 118.688 119.070 -0.977 0.000 2.495 24 H HA 0.563 5.119 4.556 -0.000 0.000 0.348 24 H C -0.658 174.412 175.328 -0.430 0.000 1.113 24 H CA -0.791 54.798 56.048 -0.765 0.000 1.195 24 H CB 1.926 31.058 29.762 -1.051 0.000 1.521 24 H HN 0.632 nan 8.280 nan 0.000 0.509 25 E N 2.092 122.211 120.200 -0.136 0.000 2.288 25 E HA 0.267 4.617 4.350 -0.000 0.000 0.268 25 E C -1.559 175.098 176.600 0.096 0.000 0.885 25 E CA -0.802 55.586 56.400 -0.020 0.000 0.767 25 E CB 2.824 32.500 29.700 -0.041 0.000 1.220 25 E HN 0.243 nan 8.360 nan 0.000 0.427 26 F N 2.170 122.111 119.950 -0.015 0.000 2.539 26 F HA 0.232 4.759 4.527 -0.000 0.000 0.318 26 F C -0.496 175.319 175.800 0.025 0.000 1.135 26 F CA -0.873 57.130 58.000 0.006 0.000 0.915 26 F CB 1.118 40.127 39.000 0.014 0.000 1.176 26 F HN 0.410 nan 8.300 nan 0.000 0.440 27 D N 4.519 124.525 120.400 -0.657 0.000 2.702 27 D HA -0.190 4.449 4.640 -0.000 0.000 0.233 27 D C 1.265 177.492 176.300 -0.122 0.000 1.164 27 D CA 1.935 55.705 54.000 -0.383 0.000 0.638 27 D CB -0.983 39.595 40.800 -0.371 0.000 1.041 27 D HN 1.257 nan 8.370 nan 0.000 0.422 28 G N -0.635 108.129 108.800 -0.060 0.000 2.159 28 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.256 28 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.256 28 G C -0.159 174.797 174.900 0.094 0.000 0.977 28 G CA 0.397 45.522 45.100 0.042 0.000 0.652 28 G HN 0.473 nan 8.290 nan 0.000 0.531 29 D N 0.091 120.538 120.400 0.079 0.000 2.342 29 D HA 0.412 5.051 4.640 -0.000 0.000 0.243 29 D C -0.054 176.312 176.300 0.111 0.000 1.019 29 D CA -0.508 53.554 54.000 0.102 0.000 0.864 29 D CB 1.466 42.313 40.800 0.078 0.000 1.315 29 D HN 0.338 nan 8.370 nan 0.000 0.468 30 E N 1.181 121.460 120.200 0.131 0.000 2.257 30 E HA 0.009 4.358 4.350 -0.000 0.000 0.278 30 E C 0.479 177.189 176.600 0.184 0.000 1.049 30 E CA 0.098 56.571 56.400 0.122 0.000 0.876 30 E CB 0.771 30.565 29.700 0.157 0.000 1.035 30 E HN 0.317 nan 8.360 nan 0.000 0.419 31 Q N 3.396 123.234 119.800 0.064 0.000 2.061 31 Q HA 0.066 4.405 4.340 -0.000 0.000 0.195 31 Q C -0.070 176.015 176.000 0.141 0.000 0.967 31 Q CA 1.059 56.946 55.803 0.141 0.000 0.829 31 Q CB 0.175 28.948 28.738 0.059 0.000 0.900 31 Q HN 0.584 nan 8.270 nan 0.000 0.450 32 F N -2.131 117.743 119.950 -0.127 0.000 2.858 32 F HA 0.509 5.036 4.527 -0.000 0.000 0.319 32 F C -1.663 174.030 175.800 -0.179 0.000 1.166 32 F CA -1.949 55.854 58.000 -0.327 0.000 0.899 32 F CB 0.692 39.049 39.000 -1.071 0.000 1.332 32 F HN -0.002 nan 8.300 nan 0.000 0.461 33 Y N -0.696 119.678 120.300 0.123 0.000 2.588 33 Y HA 0.835 5.385 4.550 -0.000 0.000 0.343 33 Y C -2.158 173.874 175.900 0.220 0.000 1.065 33 Y CA -1.957 56.217 58.100 0.123 0.000 1.038 33 Y CB 1.477 39.957 38.460 0.034 0.000 1.297 33 Y HN 0.586 nan 8.280 nan 0.000 0.467 34 V N 2.937 123.057 119.914 0.343 0.000 2.347 34 V HA 0.160 4.280 4.120 -0.000 0.000 0.280 34 V C -0.412 175.846 176.094 0.273 0.000 1.021 34 V CA -0.665 61.746 62.300 0.186 0.000 0.847 34 V CB 1.123 33.107 31.823 0.267 0.000 0.990 34 V HN 0.849 nan 8.190 nan 0.000 0.444 35 D N 4.543 125.029 120.400 0.143 0.000 2.349 35 D HA 0.072 4.712 4.640 -0.000 0.000 0.266 35 D C 1.059 177.453 176.300 0.156 0.000 1.293 35 D CA 0.210 54.358 54.000 0.245 0.000 0.926 35 D CB 1.073 41.966 40.800 0.156 0.000 1.090 35 D HN 0.476 nan 8.370 nan 0.000 0.502 36 L N 3.369 124.693 121.223 0.169 0.000 2.141 36 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 36 L C 2.702 179.622 176.870 0.083 0.000 1.094 36 L CA 1.436 56.350 54.840 0.123 0.000 0.763 36 L CB -0.539 41.603 42.059 0.138 0.000 0.908 36 L HN 0.487 nan 8.230 nan 0.000 0.437 37 E N 1.004 121.250 120.200 0.077 0.000 2.072 37 E HA -0.167 4.182 4.350 -0.000 0.000 0.190 37 E C 2.210 178.835 176.600 0.041 0.000 0.982 37 E CA 1.094 57.525 56.400 0.051 0.000 0.803 37 E CB -0.436 29.290 29.700 0.044 0.000 0.755 37 E HN 0.528 nan 8.360 nan 0.000 0.453 38 R N -0.490 120.038 120.500 0.048 0.000 2.276 38 R HA 0.149 4.488 4.340 -0.000 0.000 0.196 38 R C 0.174 176.488 176.300 0.022 0.000 0.961 38 R CA 0.461 56.580 56.100 0.032 0.000 1.024 38 R CB 0.111 30.432 30.300 0.034 0.000 0.940 38 R HN 0.253 nan 8.270 nan 0.000 0.480 39 K N 0.161 120.578 120.400 0.029 0.000 3.150 39 K HA -0.209 4.111 4.320 -0.000 0.000 0.267 39 K C -0.504 176.096 176.600 -0.001 0.000 1.028 39 K CA 0.945 57.241 56.287 0.014 0.000 0.753 39 K CB -1.513 30.987 32.500 0.001 0.000 1.288 39 K HN 0.517 nan 8.250 nan 0.000 0.473 40 E N 0.102 120.301 120.200 -0.002 0.000 2.317 40 E HA 0.444 4.794 4.350 -0.000 0.000 0.270 40 E C -0.551 176.007 176.600 -0.070 0.000 0.885 40 E CA -0.631 55.755 56.400 -0.023 0.000 0.760 40 E CB 1.562 31.253 29.700 -0.015 0.000 1.227 40 E HN 0.132 nan 8.360 nan 0.000 0.434 41 T N 1.326 115.829 114.554 -0.084 0.000 2.749 41 T HA 0.568 4.918 4.350 -0.000 0.000 0.295 41 T C 0.008 174.538 174.700 -0.284 0.000 0.936 41 T CA 0.402 62.366 62.100 -0.226 0.000 1.060 41 T CB 0.752 69.462 68.868 -0.264 0.000 0.904 41 T HN 0.923 nan 8.240 nan 0.000 0.500 42 A N 4.259 126.761 122.820 -0.530 0.000 2.322 42 A HA 0.501 4.820 4.320 -0.000 0.000 0.327 42 A C -0.723 176.651 177.584 -0.351 0.000 1.394 42 A CA -0.836 50.898 52.037 -0.507 0.000 0.921 42 A CB -0.003 18.386 19.000 -1.019 0.000 1.153 42 A HN 0.880 nan 8.150 nan 0.000 0.523 43 W N 2.663 123.913 121.300 -0.083 0.000 2.345 43 W HA 0.377 5.036 4.660 -0.001 0.000 0.308 43 W C 1.229 177.753 176.519 0.008 0.000 1.273 43 W CA -0.693 56.682 57.345 0.049 0.000 1.243 43 W CB 0.597 30.084 29.460 0.044 0.000 1.260 43 W HN 0.619 nan 8.180 nan 0.000 0.509 44 R N 1.681 122.322 120.500 0.234 0.000 2.096 44 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 44 R C -0.101 176.012 176.300 -0.312 0.000 1.127 44 R CA 1.152 57.225 56.100 -0.045 0.000 0.968 44 R CB -0.012 30.368 30.300 0.133 0.000 0.861 44 R HN 0.481 nan 8.270 nan 0.000 0.440 45 W N 0.421 121.837 121.300 0.193 0.000 2.664 45 W HA 0.266 4.926 4.660 -0.000 0.000 0.314 45 W C -2.207 174.358 176.519 0.078 0.000 1.010 45 W CA -2.062 55.353 57.345 0.116 0.000 1.306 45 W CB 1.558 31.067 29.460 0.083 0.000 1.254 45 W HN -0.100 nan 8.180 nan 0.000 0.404 46 P HA -0.210 nan 4.420 nan 0.000 0.238 46 P C 1.282 178.538 177.300 -0.074 0.000 1.175 46 P CA 1.573 64.679 63.100 0.011 0.000 0.757 46 P CB 0.091 31.825 31.700 0.058 0.000 0.839 47 E N -1.397 118.826 120.200 0.038 0.000 2.413 47 E HA -0.039 4.311 4.350 -0.000 0.000 0.203 47 E C 1.171 177.747 176.600 -0.040 0.000 0.957 47 E CA 0.293 56.686 56.400 -0.012 0.000 0.950 47 E CB -0.448 29.286 29.700 0.056 0.000 0.957 47 E HN 0.291 nan 8.360 nan 0.000 0.497 48 F N 1.207 121.188 119.950 0.052 0.000 2.641 48 F HA 0.389 4.915 4.527 -0.000 0.000 0.302 48 F C 1.453 177.305 175.800 0.087 0.000 1.098 48 F CA 0.146 58.192 58.000 0.077 0.000 1.318 48 F CB 0.425 39.539 39.000 0.189 0.000 1.035 48 F HN 0.128 nan 8.300 nan 0.000 0.551 49 S N 1.287 116.906 115.700 -0.135 0.000 2.560 49 S HA 0.235 4.705 4.470 -0.000 0.000 0.227 49 S C 0.127 174.240 174.600 -0.812 0.000 1.280 49 S CA -0.442 57.496 58.200 -0.437 0.000 1.260 49 S CB -0.987 61.748 63.200 -0.776 0.000 1.002 49 S HN 0.298 nan 8.310 nan 0.000 0.509 50 K N 2.652 122.805 120.400 -0.411 0.000 2.036 50 K HA -0.016 4.303 4.320 -0.000 0.000 0.246 50 K C -0.373 176.041 176.600 -0.309 0.000 1.148 50 K CA 0.070 56.147 56.287 -0.349 0.000 1.200 50 K CB -1.283 31.118 32.500 -0.165 0.000 0.964 50 K HN 0.478 nan 8.250 nan 0.000 0.364 51 F N 1.079 120.902 119.950 -0.211 0.000 2.200 51 F HA -0.103 4.424 4.527 -0.000 0.000 0.438 51 F C 1.493 177.219 175.800 -0.125 0.000 0.892 51 F CA 1.076 58.931 58.000 -0.241 0.000 1.037 51 F CB -0.540 38.343 39.000 -0.194 0.000 0.823 51 F HN 0.514 nan 8.300 nan 0.000 0.507 52 G N 2.134 110.978 108.800 0.074 0.000 2.715 52 G HA2 0.535 4.494 3.960 -0.000 0.000 0.297 52 G HA3 0.535 4.494 3.960 -0.000 0.000 0.297 52 G C -0.446 174.570 174.900 0.193 0.000 1.386 52 G CA -0.318 44.864 45.100 0.137 0.000 1.157 52 G HN 0.863 nan 8.290 nan 0.000 0.585 53 G N -0.372 108.537 108.800 0.181 0.000 2.537 53 G HA2 0.591 4.551 3.960 -0.000 0.000 0.273 53 G HA3 0.591 4.551 3.960 -0.000 0.000 0.273 53 G C -1.199 173.886 174.900 0.307 0.000 1.189 53 G CA -0.618 44.622 45.100 0.233 0.000 0.881 53 G HN 0.824 nan 8.290 nan 0.000 0.535 54 F N 1.062 121.055 119.950 0.072 0.000 2.612 54 F HA 0.297 4.823 4.527 -0.000 0.000 0.332 54 F C -0.430 175.291 175.800 -0.131 0.000 1.167 54 F CA -1.258 56.677 58.000 -0.108 0.000 0.970 54 F CB 1.772 40.480 39.000 -0.486 0.000 1.234 54 F HN 0.399 nan 8.300 nan 0.000 0.453 55 D N 7.889 127.972 120.400 -0.529 0.000 2.401 55 D HA 0.136 4.776 4.640 -0.000 0.000 0.254 55 D C -1.790 174.193 176.300 -0.529 0.000 1.192 55 D CA -1.759 51.995 54.000 -0.409 0.000 0.885 55 D CB 1.857 42.455 40.800 -0.335 0.000 1.147 55 D HN 0.295 nan 8.370 nan 0.000 0.478 56 P HA -0.160 nan 4.420 nan 0.000 0.219 56 P C 1.080 178.279 177.300 -0.167 0.000 1.146 56 P CA 0.884 63.906 63.100 -0.130 0.000 0.808 56 P CB 0.298 31.962 31.700 -0.059 0.000 0.779 57 Q N 0.057 119.738 119.800 -0.199 0.000 2.226 57 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 57 Q C 2.134 178.012 176.000 -0.203 0.000 0.975 57 Q CA 2.053 57.757 55.803 -0.164 0.000 0.866 57 Q CB -1.573 27.081 28.738 -0.141 0.000 0.915 57 Q HN 0.212 nan 8.270 nan 0.000 0.440 58 G N -0.597 108.001 108.800 -0.336 0.000 2.448 58 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.219 58 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.219 58 G C 1.335 176.071 174.900 -0.273 0.000 1.127 58 G CA 0.813 45.723 45.100 -0.317 0.000 0.766 58 G HN 0.487 nan 8.290 nan 0.000 0.552 59 A N 0.038 122.669 122.820 -0.316 0.000 1.943 59 A HA 0.322 4.642 4.320 -0.000 0.000 0.213 59 A C 2.237 179.736 177.584 -0.141 0.000 1.181 59 A CA 0.724 52.503 52.037 -0.430 0.000 0.653 59 A CB -0.211 18.554 19.000 -0.391 0.000 0.833 59 A HN 0.238 nan 8.150 nan 0.000 0.451 60 L N 0.170 121.346 121.223 -0.080 0.000 2.046 60 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 60 L C 2.596 179.445 176.870 -0.034 0.000 1.077 60 L CA 1.979 56.805 54.840 -0.025 0.000 0.747 60 L CB -0.728 41.316 42.059 -0.026 0.000 0.896 60 L HN 0.485 nan 8.230 nan 0.000 0.432 61 R N -0.125 120.339 120.500 -0.059 0.000 2.073 61 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 61 R C 1.956 178.240 176.300 -0.027 0.000 1.134 61 R CA 1.945 58.016 56.100 -0.048 0.000 0.952 61 R CB -0.381 29.883 30.300 -0.060 0.000 0.850 61 R HN 0.332 nan 8.270 nan 0.000 0.433 62 N N -0.244 118.444 118.700 -0.020 0.000 2.381 62 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 62 N C 1.523 177.070 175.510 0.061 0.000 1.025 62 N CA 1.018 54.095 53.050 0.045 0.000 0.888 62 N CB 0.022 38.568 38.487 0.098 0.000 0.965 62 N HN 0.198 nan 8.380 nan 0.000 0.438 63 M N -0.405 119.218 119.600 0.039 0.000 2.349 63 M HA 0.144 4.624 4.480 -0.000 0.000 0.266 63 M C 1.941 178.146 176.300 -0.159 0.000 1.076 63 M CA 0.464 55.771 55.300 0.010 0.000 1.126 63 M CB -0.981 31.675 32.600 0.094 0.000 1.392 63 M HN 0.136 nan 8.290 nan 0.000 0.440 64 A N 0.068 122.831 122.820 -0.095 0.000 1.873 64 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 64 A C 2.356 179.891 177.584 -0.083 0.000 1.186 64 A CA 1.671 53.644 52.037 -0.107 0.000 0.616 64 A CB -0.926 18.038 19.000 -0.061 0.000 0.823 64 A HN 0.265 nan 8.150 nan 0.000 0.442 65 V N 0.035 119.928 119.914 -0.034 0.000 2.343 65 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 65 V C 3.030 179.146 176.094 0.036 0.000 1.051 65 V CA 1.929 64.241 62.300 0.021 0.000 1.036 65 V CB -1.347 30.496 31.823 0.034 0.000 0.654 65 V HN 0.616 nan 8.190 nan 0.000 0.451 66 A N -0.030 122.777 122.820 -0.022 0.000 1.877 66 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 66 A C 2.354 179.849 177.584 -0.148 0.000 1.186 66 A CA 2.237 54.260 52.037 -0.023 0.000 0.620 66 A CB -0.525 18.493 19.000 0.032 0.000 0.822 66 A HN 0.525 nan 8.150 nan 0.000 0.443 67 K N -1.153 118.966 120.400 -0.469 0.000 2.032 67 K HA -0.287 4.032 4.320 -0.000 0.000 0.209 67 K C 2.038 178.576 176.600 -0.104 0.000 1.048 67 K CA 2.058 58.016 56.287 -0.547 0.000 0.927 67 K CB -0.352 31.746 32.500 -0.670 0.000 0.712 67 K HN 0.718 nan 8.250 nan 0.000 0.441 68 H N 0.485 119.486 119.070 -0.115 0.000 2.293 68 H HA -0.044 4.511 4.556 -0.000 0.000 0.300 68 H C 1.733 177.066 175.328 0.009 0.000 1.082 68 H CA 2.302 58.331 56.048 -0.032 0.000 1.308 68 H CB -0.138 29.607 29.762 -0.029 0.000 1.375 68 H HN 0.276 nan 8.280 nan 0.000 0.495 69 N N 0.195 118.896 118.700 0.001 0.000 2.205 69 N HA -0.129 4.610 4.740 -0.000 0.000 0.186 69 N C 1.927 177.427 175.510 -0.017 0.000 1.015 69 N CA 1.084 54.124 53.050 -0.017 0.000 0.862 69 N CB -0.429 38.109 38.487 0.085 0.000 0.986 69 N HN 0.386 nan 8.380 nan 0.000 0.429 70 L N 1.197 122.438 121.223 0.030 0.000 2.027 70 L HA -0.045 4.295 4.340 -0.000 0.000 0.206 70 L C 1.485 178.392 176.870 0.061 0.000 1.074 70 L CA 1.707 56.601 54.840 0.089 0.000 0.745 70 L CB -0.868 41.312 42.059 0.202 0.000 0.898 70 L HN 0.062 nan 8.230 nan 0.000 0.433 71 N N 0.166 118.882 118.700 0.027 0.000 2.104 71 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 71 N C 1.866 177.355 175.510 -0.034 0.000 1.024 71 N CA 1.830 54.890 53.050 0.017 0.000 0.853 71 N CB -0.361 38.123 38.487 -0.005 0.000 1.008 71 N HN 0.322 nan 8.380 nan 0.000 0.424 72 I N 1.097 121.594 120.570 -0.122 0.000 2.142 72 I HA -0.186 3.984 4.170 -0.000 0.000 0.240 72 I C 2.044 178.168 176.117 0.012 0.000 1.078 72 I CA 1.105 62.350 61.300 -0.091 0.000 1.343 72 I CB -0.909 37.001 38.000 -0.149 0.000 1.046 72 I HN 0.103 nan 8.210 nan 0.000 0.405 73 M N 0.091 119.722 119.600 0.052 0.000 2.202 73 M HA -0.153 4.326 4.480 -0.000 0.000 0.262 73 M C 2.430 178.845 176.300 0.191 0.000 1.063 73 M CA 1.449 56.844 55.300 0.159 0.000 1.097 73 M CB -1.226 31.458 32.600 0.140 0.000 1.382 73 M HN 0.191 nan 8.290 nan 0.000 0.413 74 I N -0.037 120.589 120.570 0.095 0.000 2.208 74 I HA -0.351 3.819 4.170 -0.000 0.000 0.245 74 I C 2.352 178.514 176.117 0.075 0.000 1.097 74 I CA 1.399 62.740 61.300 0.068 0.000 1.363 74 I CB -0.319 37.687 38.000 0.010 0.000 1.051 74 I HN 0.339 nan 8.210 nan 0.000 0.413 75 K N 0.209 120.640 120.400 0.051 0.000 2.001 75 K HA -0.103 4.216 4.320 -0.000 0.000 0.208 75 K C 2.205 178.827 176.600 0.036 0.000 1.048 75 K CA 0.973 57.279 56.287 0.031 0.000 0.932 75 K CB -0.136 32.373 32.500 0.014 0.000 0.715 75 K HN 0.128 nan 8.250 nan 0.000 0.437 76 R N 0.081 120.611 120.500 0.049 0.000 2.159 76 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 76 R C 1.077 177.321 176.300 -0.094 0.000 1.131 76 R CA 1.367 57.459 56.100 -0.013 0.000 0.982 76 R CB -0.381 29.923 30.300 0.006 0.000 0.868 76 R HN 0.358 nan 8.270 nan 0.000 0.453 77 Y N 0.559 120.855 120.300 -0.006 0.000 2.708 77 Y HA 0.152 4.702 4.550 -0.001 0.000 0.287 77 Y C -0.031 175.862 175.900 -0.012 0.000 1.145 77 Y CA -0.892 57.205 58.100 -0.004 0.000 1.249 77 Y CB -0.381 38.081 38.460 0.003 0.000 1.152 77 Y HN 0.047 nan 8.280 nan 0.000 0.532 78 N N 0.197 118.937 118.700 0.068 0.000 2.699 78 N HA -0.258 4.482 4.740 -0.000 0.000 0.256 78 N C 0.103 175.634 175.510 0.036 0.000 0.993 78 N CA 1.243 54.313 53.050 0.034 0.000 0.759 78 N CB -1.253 37.243 38.487 0.014 0.000 0.906 78 N HN 0.235 nan 8.380 nan 0.000 0.541 79 S N -2.608 113.113 115.700 0.034 0.000 3.549 79 S HA -0.238 4.232 4.470 -0.000 0.000 0.366 79 S C 0.260 174.856 174.600 -0.007 0.000 1.012 79 S CA 1.242 59.434 58.200 -0.014 0.000 1.141 79 S CB -1.401 61.765 63.200 -0.057 0.000 0.910 79 S HN 0.547 nan 8.310 nan 0.000 0.471 80 T N 2.576 117.159 114.554 0.048 0.000 2.761 80 T HA 0.452 4.802 4.350 -0.000 0.000 0.287 80 T C 0.867 175.572 174.700 0.008 0.000 0.931 80 T CA 0.421 62.547 62.100 0.043 0.000 1.164 80 T CB 0.673 69.602 68.868 0.102 0.000 0.876 80 T HN 0.679 nan 8.240 nan 0.000 0.534 81 A N 3.454 126.269 122.820 -0.009 0.000 2.448 81 A HA 0.623 4.942 4.320 -0.000 0.000 0.239 81 A C 0.828 178.432 177.584 0.034 0.000 1.080 81 A CA -0.519 51.509 52.037 -0.015 0.000 0.779 81 A CB 0.001 18.979 19.000 -0.036 0.000 1.026 81 A HN 1.011 nan 8.150 nan 0.000 0.499 82 A N 0.697 123.553 122.820 0.061 0.000 2.340 82 A HA 0.563 4.882 4.320 -0.000 0.000 0.268 82 A C 0.473 178.157 177.584 0.168 0.000 1.100 82 A CA -0.064 52.071 52.037 0.162 0.000 0.803 82 A CB -0.077 19.029 19.000 0.177 0.000 1.043 82 A HN 0.816 nan 8.150 nan 0.000 0.488 83 T N 3.200 117.900 114.554 0.244 0.000 2.744 83 T HA 0.194 4.544 4.350 -0.000 0.000 0.291 83 T C 0.045 174.923 174.700 0.297 0.000 0.957 83 T CA -0.447 61.776 62.100 0.205 0.000 1.002 83 T CB 0.042 68.999 68.868 0.147 0.000 0.919 83 T HN 0.602 nan 8.240 nan 0.000 0.468 84 N N 4.671 123.517 118.700 0.243 0.000 2.416 84 N HA 0.038 4.778 4.740 -0.000 0.000 0.271 84 N C 0.314 175.998 175.510 0.290 0.000 1.245 84 N CA 0.023 53.266 53.050 0.321 0.000 0.940 84 N CB 0.609 39.275 38.487 0.298 0.000 1.175 84 N HN 0.551 nan 8.380 nan 0.000 0.483 85 E N 0.774 121.158 120.200 0.306 0.000 2.374 85 E HA 0.171 4.521 4.350 -0.000 0.000 0.260 85 E C -0.065 176.567 176.600 0.052 0.000 1.101 85 E CA -0.478 56.017 56.400 0.158 0.000 0.907 85 E CB 1.471 31.257 29.700 0.145 0.000 1.014 85 E HN 0.127 nan 8.360 nan 0.000 0.427 86 V N 5.231 125.155 119.914 0.018 0.000 2.353 86 V HA 0.155 4.275 4.120 -0.000 0.000 0.264 86 V C -1.843 174.206 176.094 -0.075 0.000 1.049 86 V CA -1.389 60.900 62.300 -0.019 0.000 0.896 86 V CB 0.849 32.679 31.823 0.012 0.000 1.025 86 V HN 0.469 nan 8.190 nan 0.000 0.475 87 P HA 0.239 nan 4.420 nan 0.000 0.274 87 P C -0.784 176.476 177.300 -0.066 0.000 1.231 87 P CA -0.389 62.626 63.100 -0.143 0.000 0.790 87 P CB 0.934 32.484 31.700 -0.250 0.000 0.951 88 E N 1.160 121.338 120.200 -0.037 0.000 2.165 88 E HA 0.471 4.821 4.350 -0.000 0.000 0.266 88 E C -0.763 175.829 176.600 -0.013 0.000 0.889 88 E CA -1.163 55.226 56.400 -0.019 0.000 0.756 88 E CB 1.566 31.260 29.700 -0.010 0.000 1.131 88 E HN 0.097 nan 8.360 nan 0.000 0.411 89 V N 2.182 122.087 119.914 -0.015 0.000 2.630 89 V HA 0.578 4.697 4.120 -0.000 0.000 0.305 89 V C 0.075 176.178 176.094 0.014 0.000 1.046 89 V CA -0.508 61.779 62.300 -0.022 0.000 0.934 89 V CB 1.707 33.495 31.823 -0.058 0.000 1.003 89 V HN 0.849 nan 8.190 nan 0.000 0.451 90 T N 3.083 117.656 114.554 0.032 0.000 3.032 90 T HA 0.630 4.979 4.350 -0.000 0.000 0.312 90 T C -1.506 173.255 174.700 0.101 0.000 1.078 90 T CA -0.293 61.875 62.100 0.113 0.000 1.028 90 T CB 1.529 70.506 68.868 0.182 0.000 1.091 90 T HN 0.399 nan 8.240 nan 0.000 0.457 91 V N 6.478 126.476 119.914 0.140 0.000 2.555 91 V HA 0.909 5.028 4.120 -0.000 0.000 0.302 91 V C -0.748 175.453 176.094 0.178 0.000 1.038 91 V CA -0.636 61.683 62.300 0.031 0.000 0.887 91 V CB 1.043 32.902 31.823 0.060 0.000 0.991 91 V HN 0.884 nan 8.190 nan 0.000 0.434 92 F N 1.339 121.266 119.950 -0.037 0.000 2.693 92 F HA 0.776 5.303 4.527 -0.000 0.000 0.309 92 F C -0.171 175.524 175.800 -0.175 0.000 1.129 92 F CA -1.035 56.941 58.000 -0.041 0.000 0.948 92 F CB 1.111 40.148 39.000 0.061 0.000 1.315 92 F HN 0.428 nan 8.300 nan 0.000 0.447 93 S N 0.633 116.387 115.700 0.090 0.000 2.601 93 S HA 0.299 4.769 4.470 -0.000 0.000 0.271 93 S C 0.780 175.494 174.600 0.190 0.000 1.305 93 S CA -0.378 57.825 58.200 0.005 0.000 1.022 93 S CB 1.858 65.113 63.200 0.092 0.000 0.940 93 S HN 1.028 nan 8.310 nan 0.000 0.525 94 K N 1.088 121.547 120.400 0.099 0.000 2.026 94 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 94 K C 0.682 177.342 176.600 0.100 0.000 1.048 94 K CA 1.483 57.838 56.287 0.113 0.000 0.929 94 K CB -0.241 32.275 32.500 0.027 0.000 0.713 94 K HN 0.845 nan 8.250 nan 0.000 0.439 95 S N -0.339 115.403 115.700 0.070 0.000 2.740 95 S HA 0.509 4.979 4.470 -0.000 0.000 0.300 95 S C -2.874 171.776 174.600 0.083 0.000 1.147 95 S CA -1.740 56.495 58.200 0.059 0.000 0.871 95 S CB 1.658 64.870 63.200 0.021 0.000 1.173 95 S HN -0.074 nan 8.310 nan 0.000 0.510 96 P HA 0.187 nan 4.420 nan 0.000 0.266 96 P C -0.488 176.871 177.300 0.098 0.000 1.195 96 P CA -0.426 62.730 63.100 0.094 0.000 0.768 96 P CB 0.225 31.963 31.700 0.063 0.000 0.838 97 V N 0.684 120.691 119.914 0.154 0.000 2.432 97 V HA 0.450 4.570 4.120 -0.000 0.000 0.271 97 V C -0.101 176.051 176.094 0.096 0.000 1.046 97 V CA 0.244 62.642 62.300 0.162 0.000 0.945 97 V CB 0.691 32.713 31.823 0.331 0.000 0.992 97 V HN 0.405 nan 8.190 nan 0.000 0.471 98 T N 7.239 121.821 114.554 0.045 0.000 2.991 98 T HA 0.502 4.852 4.350 -0.000 0.000 0.347 98 T C -0.265 174.442 174.700 0.011 0.000 1.122 98 T CA -0.372 61.744 62.100 0.026 0.000 1.062 98 T CB 0.474 69.347 68.868 0.008 0.000 1.043 98 T HN 0.643 nan 8.240 nan 0.000 0.491 99 L N 2.383 123.627 121.223 0.034 0.000 2.667 99 L HA 0.181 4.521 4.340 -0.000 0.000 0.296 99 L C 1.637 178.510 176.870 0.006 0.000 1.252 99 L CA 1.692 56.552 54.840 0.032 0.000 0.891 99 L CB -0.216 41.870 42.059 0.046 0.000 1.141 99 L HN 0.958 nan 8.230 nan 0.000 0.501 100 G N 1.372 110.170 108.800 -0.003 0.000 2.143 100 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.248 100 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.248 100 G C 0.086 174.964 174.900 -0.037 0.000 0.991 100 G CA 0.244 45.336 45.100 -0.013 0.000 0.689 100 G HN 0.629 nan 8.290 nan 0.000 0.522 101 Q N 0.148 119.907 119.800 -0.069 0.000 2.323 101 Q HA 0.577 4.917 4.340 -0.000 0.000 0.271 101 Q C -2.419 173.483 176.000 -0.164 0.000 1.048 101 Q CA -1.975 53.774 55.803 -0.089 0.000 0.792 101 Q CB 2.911 31.608 28.738 -0.068 0.000 1.280 101 Q HN 0.187 nan 8.270 nan 0.000 0.441 102 P HA 0.058 nan 4.420 nan 0.000 0.271 102 P C -0.907 176.241 177.300 -0.254 0.000 1.220 102 P CA 0.096 63.075 63.100 -0.202 0.000 0.768 102 P CB 0.984 32.612 31.700 -0.120 0.000 0.848 103 N N 1.543 119.993 118.700 -0.417 0.000 3.479 103 N HA 0.474 5.214 4.740 -0.000 0.000 0.336 103 N C -1.277 174.100 175.510 -0.222 0.000 1.623 103 N CA -0.324 52.507 53.050 -0.365 0.000 0.759 103 N CB 2.011 40.189 38.487 -0.516 0.000 2.016 103 N HN 0.240 nan 8.380 nan 0.000 0.637 104 T N 0.174 114.715 114.554 -0.021 0.000 3.295 104 T HA 0.524 4.874 4.350 -0.000 0.000 0.331 104 T C -0.458 174.234 174.700 -0.013 0.000 1.142 104 T CA -0.564 61.564 62.100 0.047 0.000 1.078 104 T CB 0.758 69.592 68.868 -0.056 0.000 1.150 104 T HN 0.529 nan 8.240 nan 0.000 0.465 105 L N 3.908 124.935 121.223 -0.328 0.000 2.312 105 L HA 0.894 5.234 4.340 -0.000 0.000 0.281 105 L C 0.011 176.644 176.870 -0.395 0.000 1.070 105 L CA -0.731 53.719 54.840 -0.650 0.000 0.805 105 L CB -0.043 41.256 42.059 -1.267 0.000 1.174 105 L HN 0.859 nan 8.230 nan 0.000 0.434 106 I N 2.988 123.346 120.570 -0.353 0.000 2.362 106 I HA 0.409 4.579 4.170 -0.000 0.000 0.289 106 I C -0.248 175.639 176.117 -0.384 0.000 0.994 106 I CA -0.506 60.607 61.300 -0.311 0.000 1.158 106 I CB 1.555 39.226 38.000 -0.548 0.000 1.315 106 I HN 0.738 nan 8.210 nan 0.000 0.451 107 c N 8.347 126.883 118.600 -0.107 0.000 2.225 107 c HA 0.509 5.079 4.570 -0.000 0.000 0.323 107 c C -0.191 173.759 174.090 -0.232 0.000 1.164 107 c CA -0.640 55.544 56.329 -0.241 0.000 1.565 107 c CB -0.263 41.936 42.510 -0.519 0.000 2.124 107 c HN 0.644 nan 8.230 nan 0.000 0.461 108 L N 7.693 128.817 121.223 -0.164 0.000 2.281 108 L HA 0.595 4.935 4.340 -0.000 0.000 0.285 108 L C -0.460 176.401 176.870 -0.015 0.000 1.074 108 L CA 0.480 55.303 54.840 -0.028 0.000 0.817 108 L CB 1.138 43.263 42.059 0.110 0.000 1.168 108 L HN 0.493 nan 8.230 nan 0.000 0.434 109 V N 5.377 125.297 119.914 0.010 0.000 2.293 109 V HA 0.386 4.506 4.120 -0.000 0.000 0.275 109 V C -0.187 175.970 176.094 0.105 0.000 1.021 109 V CA -0.643 61.664 62.300 0.013 0.000 0.815 109 V CB 0.829 32.634 31.823 -0.030 0.000 1.025 109 V HN 0.748 nan 8.190 nan 0.000 0.448 110 D N 3.398 123.842 120.400 0.074 0.000 2.437 110 D HA 0.268 4.908 4.640 -0.000 0.000 0.259 110 D C 0.705 177.053 176.300 0.079 0.000 1.118 110 D CA -0.412 53.650 54.000 0.104 0.000 1.017 110 D CB 0.986 41.792 40.800 0.011 0.000 1.120 110 D HN 0.528 nan 8.370 nan 0.000 0.541 111 N N 0.123 118.883 118.700 0.099 0.000 2.725 111 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 111 N C -1.027 174.531 175.510 0.079 0.000 1.031 111 N CA 0.378 53.470 53.050 0.071 0.000 0.720 111 N CB -1.382 37.114 38.487 0.015 0.000 0.930 111 N HN 0.364 nan 8.380 nan 0.000 0.543 112 I N 0.430 121.104 120.570 0.173 0.000 2.371 112 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 112 I C -0.061 176.277 176.117 0.367 0.000 1.028 112 I CA -0.312 61.084 61.300 0.160 0.000 1.345 112 I CB 0.435 38.594 38.000 0.265 0.000 1.407 112 I HN 0.152 nan 8.210 nan 0.000 0.501 113 F N 8.880 128.901 119.950 0.118 0.000 2.655 113 F HA 0.303 4.829 4.527 -0.000 0.000 0.324 113 F C -2.604 173.358 175.800 0.270 0.000 1.081 113 F CA -1.181 56.935 58.000 0.193 0.000 1.088 113 F CB 1.717 40.809 39.000 0.154 0.000 1.327 113 F HN 0.226 nan 8.300 nan 0.000 0.522 114 P HA 0.225 nan 4.420 nan 0.000 0.274 114 P C -2.734 174.215 177.300 -0.586 0.000 1.260 114 P CA -1.395 61.103 63.100 -1.002 0.000 0.793 114 P CB 0.139 31.440 31.700 -0.665 0.000 1.048 115 P HA 0.144 nan 4.420 nan 0.000 0.226 115 P C -0.908 175.721 177.300 -1.119 0.000 1.783 115 P CA 0.516 62.872 63.100 -1.239 0.000 0.980 115 P CB -0.331 30.334 31.700 -1.725 0.000 1.967 116 V N 1.576 121.072 119.914 -0.698 0.000 2.524 116 V HA 0.540 4.659 4.120 -0.000 0.000 0.297 116 V C -0.340 175.493 176.094 -0.436 0.000 1.035 116 V CA -0.738 61.204 62.300 -0.596 0.000 0.867 116 V CB 2.642 33.827 31.823 -1.064 0.000 1.004 116 V HN 0.043 nan 8.190 nan 0.000 0.426 117 V N 4.774 124.624 119.914 -0.107 0.000 3.167 117 V HA 0.639 4.759 4.120 -0.000 0.000 0.293 117 V C -1.783 174.271 176.094 -0.066 0.000 1.379 117 V CA -0.510 61.754 62.300 -0.061 0.000 1.019 117 V CB 2.938 34.833 31.823 0.120 0.000 1.115 117 V HN 0.847 nan 8.190 nan 0.000 0.442 118 N N 4.731 123.378 118.700 -0.090 0.000 2.392 118 N HA 0.654 5.393 4.740 -0.000 0.000 0.283 118 N C -1.163 174.277 175.510 -0.116 0.000 1.003 118 N CA -0.120 52.877 53.050 -0.090 0.000 0.892 118 N CB 1.961 40.404 38.487 -0.074 0.000 1.193 118 N HN 0.647 nan 8.380 nan 0.000 0.487 119 I N 1.591 122.074 120.570 -0.144 0.000 2.468 119 I HA 0.255 4.424 4.170 -0.000 0.000 0.284 119 I C -0.062 175.922 176.117 -0.221 0.000 1.038 119 I CA -0.529 60.638 61.300 -0.222 0.000 1.083 119 I CB 1.696 39.541 38.000 -0.258 0.000 1.223 119 I HN 0.406 nan 8.210 nan 0.000 0.443 120 T N 0.255 114.654 114.554 -0.257 0.000 2.906 120 T HA 0.627 4.977 4.350 -0.000 0.000 0.295 120 T C -1.074 173.458 174.700 -0.281 0.000 1.075 120 T CA -0.741 61.264 62.100 -0.157 0.000 1.005 120 T CB 1.657 70.499 68.868 -0.044 0.000 1.136 120 T HN 0.330 nan 8.240 nan 0.000 0.498 121 W N 0.321 121.603 121.300 -0.030 0.000 2.576 121 W HA 0.763 5.422 4.660 -0.001 0.000 0.360 121 W C -0.986 175.549 176.519 0.026 0.000 1.109 121 W CA -0.969 56.366 57.345 -0.016 0.000 1.237 121 W CB 1.196 30.630 29.460 -0.043 0.000 1.369 121 W HN 0.470 nan 8.180 nan 0.000 0.609 122 L N 1.741 123.162 121.223 0.330 0.000 2.431 122 L HA 0.436 4.776 4.340 -0.000 0.000 0.266 122 L C -0.456 176.574 176.870 0.267 0.000 0.978 122 L CA -0.649 54.326 54.840 0.225 0.000 0.822 122 L CB 2.121 44.267 42.059 0.145 0.000 1.310 122 L HN 0.305 nan 8.230 nan 0.000 0.409 123 S N 3.302 119.110 115.700 0.180 0.000 2.669 123 S HA 0.482 4.952 4.470 -0.000 0.000 0.315 123 S C -0.019 174.586 174.600 0.008 0.000 1.106 123 S CA -0.380 57.868 58.200 0.081 0.000 1.107 123 S CB -0.166 63.108 63.200 0.123 0.000 0.990 123 S HN 0.670 nan 8.310 nan 0.000 0.471 124 N N 3.101 121.785 118.700 -0.027 0.000 2.741 124 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 124 N C 0.813 176.340 175.510 0.028 0.000 1.115 124 N CA 1.526 54.572 53.050 -0.006 0.000 0.724 124 N CB -1.517 36.956 38.487 -0.023 0.000 1.090 124 N HN 1.300 nan 8.380 nan 0.000 0.558 125 G N -1.672 107.160 108.800 0.054 0.000 2.213 125 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.236 125 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.236 125 G C -0.218 174.715 174.900 0.054 0.000 0.991 125 G CA 0.325 45.457 45.100 0.053 0.000 0.629 125 G HN 0.368 nan 8.290 nan 0.000 0.517 126 Q N 1.004 120.839 119.800 0.058 0.000 2.243 126 Q HA 0.570 4.909 4.340 -0.000 0.000 0.252 126 Q C 0.070 176.119 176.000 0.082 0.000 0.909 126 Q CA -0.180 55.658 55.803 0.059 0.000 0.922 126 Q CB 1.537 30.306 28.738 0.051 0.000 1.215 126 Q HN 0.234 nan 8.270 nan 0.000 0.427 127 S N 1.303 117.047 115.700 0.073 0.000 2.481 127 S HA 0.086 4.556 4.470 -0.000 0.000 0.282 127 S C 0.260 174.920 174.600 0.100 0.000 1.243 127 S CA -0.385 57.867 58.200 0.087 0.000 1.078 127 S CB 0.132 63.370 63.200 0.063 0.000 0.916 127 S HN 0.308 nan 8.310 nan 0.000 0.495 128 V N 5.435 125.433 119.914 0.140 0.000 2.341 128 V HA 0.009 4.128 4.120 -0.000 0.000 0.248 128 V C 1.975 178.132 176.094 0.106 0.000 1.107 128 V CA 0.294 62.671 62.300 0.128 0.000 1.069 128 V CB -0.579 31.337 31.823 0.155 0.000 1.177 128 V HN 1.123 nan 8.190 nan 0.000 0.492 129 T N 2.865 117.465 114.554 0.077 0.000 2.565 129 T HA -0.188 4.162 4.350 -0.000 0.000 0.265 129 T C 0.707 175.440 174.700 0.055 0.000 1.082 129 T CA 1.601 63.738 62.100 0.061 0.000 1.173 129 T CB 0.050 68.945 68.868 0.045 0.000 0.864 129 T HN 0.664 nan 8.240 nan 0.000 0.425 130 E N -0.147 120.079 120.200 0.042 0.000 2.316 130 E HA 0.533 4.882 4.350 -0.000 0.000 0.258 130 E C 0.816 177.421 176.600 0.008 0.000 0.952 130 E CA -0.364 56.053 56.400 0.027 0.000 0.818 130 E CB 1.240 30.953 29.700 0.021 0.000 1.260 130 E HN 0.584 nan 8.360 nan 0.000 0.416 131 G N -0.539 108.257 108.800 -0.006 0.000 2.163 131 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.213 131 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.213 131 G C -0.010 174.848 174.900 -0.069 0.000 0.991 131 G CA 0.123 45.202 45.100 -0.035 0.000 0.653 131 G HN 0.268 nan 8.290 nan 0.000 0.518 132 V N 0.908 120.804 119.914 -0.029 0.000 2.834 132 V HA 0.927 5.046 4.120 -0.000 0.000 0.313 132 V C 0.636 176.760 176.094 0.051 0.000 1.060 132 V CA 0.260 62.560 62.300 -0.000 0.000 0.989 132 V CB 1.758 33.636 31.823 0.092 0.000 1.041 132 V HN 1.328 nan 8.190 nan 0.000 0.459 133 S N 1.538 117.300 115.700 0.104 0.000 2.615 133 S HA 0.775 5.244 4.470 -0.000 0.000 0.269 133 S C -1.291 173.374 174.600 0.109 0.000 1.161 133 S CA -0.887 57.382 58.200 0.116 0.000 0.817 133 S CB 2.538 65.834 63.200 0.160 0.000 1.131 133 S HN 0.709 nan 8.310 nan 0.000 0.467 134 E N -0.016 120.219 120.200 0.058 0.000 2.392 134 E HA 0.547 4.897 4.350 -0.000 0.000 0.279 134 E C -0.973 175.606 176.600 -0.035 0.000 0.964 134 E CA -0.804 55.564 56.400 -0.053 0.000 0.777 134 E CB 2.439 32.056 29.700 -0.138 0.000 1.249 134 E HN 0.889 nan 8.360 nan 0.000 0.449 135 T N -1.361 113.143 114.554 -0.083 0.000 2.862 135 T HA 0.520 4.870 4.350 -0.000 0.000 0.276 135 T C 0.537 175.098 174.700 -0.232 0.000 0.974 135 T CA -0.646 61.434 62.100 -0.033 0.000 0.966 135 T CB 1.310 70.197 68.868 0.031 0.000 1.072 135 T HN 0.238 nan 8.240 nan 0.000 0.538 136 S N -0.517 115.045 115.700 -0.230 0.000 2.632 136 S HA 0.479 4.949 4.470 -0.000 0.000 0.267 136 S C -0.396 173.971 174.600 -0.388 0.000 1.193 136 S CA -0.651 57.343 58.200 -0.344 0.000 1.003 136 S CB -0.181 62.876 63.200 -0.239 0.000 1.073 136 S HN 0.557 nan 8.310 nan 0.000 0.553 137 F N 1.484 121.302 119.950 -0.219 0.000 2.466 137 F HA 0.308 4.834 4.527 -0.000 0.000 0.363 137 F C 0.158 175.891 175.800 -0.113 0.000 1.109 137 F CA -0.198 57.676 58.000 -0.210 0.000 1.161 137 F CB -0.387 38.366 39.000 -0.412 0.000 1.117 137 F HN 0.180 nan 8.300 nan 0.000 0.539 138 L N 3.293 124.417 121.223 -0.166 0.000 2.375 138 L HA 0.369 4.709 4.340 -0.000 0.000 0.271 138 L C 0.552 177.360 176.870 -0.104 0.000 1.107 138 L CA -0.655 53.974 54.840 -0.351 0.000 0.806 138 L CB 1.154 42.549 42.059 -1.106 0.000 1.146 138 L HN 0.610 nan 8.230 nan 0.000 0.447 139 S N 1.835 117.513 115.700 -0.037 0.000 2.632 139 S HA 0.522 4.992 4.470 -0.000 0.000 0.271 139 S C -0.527 174.055 174.600 -0.030 0.000 1.260 139 S CA -0.836 57.311 58.200 -0.088 0.000 1.010 139 S CB 1.359 64.525 63.200 -0.056 0.000 0.965 139 S HN 0.554 nan 8.310 nan 0.000 0.534 140 K N 0.611 120.934 120.400 -0.128 0.000 2.426 140 K HA 0.376 4.696 4.320 -0.000 0.000 0.251 140 K C 0.733 177.230 176.600 -0.173 0.000 0.941 140 K CA -0.560 55.691 56.287 -0.060 0.000 0.808 140 K CB 1.942 34.426 32.500 -0.027 0.000 1.265 140 K HN 0.739 nan 8.250 nan 0.000 0.432 141 S N -0.076 115.522 115.700 -0.170 0.000 2.469 141 S HA -0.162 4.308 4.470 -0.000 0.000 0.238 141 S C 1.026 175.288 174.600 -0.564 0.000 0.998 141 S CA 1.454 59.491 58.200 -0.270 0.000 0.957 141 S CB -0.359 62.738 63.200 -0.171 0.000 0.764 141 S HN 0.773 nan 8.310 nan 0.000 0.514 142 D N 0.240 120.360 120.400 -0.467 0.000 2.328 142 D HA -0.047 4.592 4.640 -0.000 0.000 0.221 142 D C 0.171 176.131 176.300 -0.568 0.000 1.072 142 D CA 0.007 53.700 54.000 -0.513 0.000 0.850 142 D CB -0.798 39.839 40.800 -0.271 0.000 0.922 142 D HN 0.451 nan 8.370 nan 0.000 0.516 143 H N -1.030 117.887 119.070 -0.256 0.000 3.109 143 H HA -0.154 4.402 4.556 -0.000 0.000 0.245 143 H C 0.217 175.246 175.328 -0.498 0.000 1.187 143 H CA 0.626 56.457 56.048 -0.362 0.000 1.136 143 H CB -2.512 27.084 29.762 -0.277 0.000 1.243 143 H HN 0.490 nan 8.280 nan 0.000 0.328 144 S N -0.592 114.907 115.700 -0.335 0.000 2.738 144 S HA 0.804 5.274 4.470 -0.000 0.000 0.284 144 S C 0.060 174.495 174.600 -0.276 0.000 1.146 144 S CA -0.721 57.397 58.200 -0.136 0.000 0.997 144 S CB 2.218 65.402 63.200 -0.027 0.000 1.081 144 S HN 0.123 nan 8.310 nan 0.000 0.553 145 F N -0.219 119.870 119.950 0.231 0.000 2.631 145 F HA 0.755 5.282 4.527 -0.000 0.000 0.328 145 F C -0.496 175.471 175.800 0.278 0.000 1.067 145 F CA -1.195 56.929 58.000 0.207 0.000 0.969 145 F CB 1.790 40.913 39.000 0.203 0.000 1.332 145 F HN 0.751 nan 8.300 nan 0.000 0.490 146 F N 0.076 120.233 119.950 0.345 0.000 2.588 146 F HA 0.759 5.285 4.527 -0.000 0.000 0.310 146 F C -1.461 174.417 175.800 0.131 0.000 1.082 146 F CA -1.146 56.964 58.000 0.184 0.000 0.929 146 F CB 1.765 40.821 39.000 0.094 0.000 1.254 146 F HN 0.360 nan 8.300 nan 0.000 0.455 147 K N 3.905 124.421 120.400 0.194 0.000 2.371 147 K HA 0.738 5.058 4.320 -0.000 0.000 0.251 147 K C -1.785 174.812 176.600 -0.006 0.000 0.934 147 K CA -0.845 55.396 56.287 -0.077 0.000 0.798 147 K CB 2.283 34.605 32.500 -0.297 0.000 1.204 147 K HN 0.869 nan 8.250 nan 0.000 0.427 148 I N 1.741 122.248 120.570 -0.105 0.000 2.447 148 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 148 I C -0.453 175.376 176.117 -0.480 0.000 1.023 148 I CA -0.632 60.536 61.300 -0.221 0.000 1.083 148 I CB 2.058 39.979 38.000 -0.132 0.000 1.245 148 I HN 0.426 nan 8.210 nan 0.000 0.434 149 S N 5.126 120.563 115.700 -0.439 0.000 2.509 149 S HA 0.693 5.162 4.470 -0.000 0.000 0.297 149 S C -1.170 173.273 174.600 -0.262 0.000 1.118 149 S CA -0.285 57.742 58.200 -0.287 0.000 1.074 149 S CB 0.734 63.899 63.200 -0.059 0.000 1.038 149 S HN 0.321 nan 8.310 nan 0.000 0.498 150 Y N 2.312 122.725 120.300 0.188 0.000 2.509 150 Y HA 0.762 5.312 4.550 -0.000 0.000 0.341 150 Y C -0.418 175.291 175.900 -0.318 0.000 1.038 150 Y CA -1.224 56.861 58.100 -0.025 0.000 1.089 150 Y CB 1.567 40.014 38.460 -0.020 0.000 1.241 150 Y HN 0.497 nan 8.280 nan 0.000 0.468 151 L N 2.605 123.535 121.223 -0.489 0.000 2.482 151 L HA 0.511 4.851 4.340 -0.000 0.000 0.269 151 L C -0.452 176.167 176.870 -0.417 0.000 0.967 151 L CA -0.566 53.805 54.840 -0.782 0.000 0.851 151 L CB 1.344 42.316 42.059 -1.812 0.000 1.242 151 L HN 0.729 nan 8.230 nan 0.000 0.404 152 T N 1.997 116.433 114.554 -0.197 0.000 2.869 152 T HA 0.732 5.082 4.350 -0.000 0.000 0.295 152 T C -0.276 174.455 174.700 0.051 0.000 0.987 152 T CA -0.252 61.819 62.100 -0.049 0.000 1.109 152 T CB 0.693 69.528 68.868 -0.055 0.000 0.932 152 T HN 0.624 nan 8.240 nan 0.000 0.518 153 F N -0.753 119.052 119.950 -0.242 0.000 2.713 153 F HA 0.714 5.240 4.527 -0.000 0.000 0.311 153 F C -1.453 174.306 175.800 -0.068 0.000 1.141 153 F CA -2.206 55.692 58.000 -0.171 0.000 0.939 153 F CB 0.743 39.546 39.000 -0.328 0.000 1.325 153 F HN 0.669 nan 8.300 nan 0.000 0.453 154 L N 2.144 123.331 121.223 -0.061 0.000 2.277 154 L HA 0.828 5.167 4.340 -0.000 0.000 0.284 154 L C -2.611 174.272 176.870 0.023 0.000 1.028 154 L CA -2.131 52.632 54.840 -0.129 0.000 0.835 154 L CB 0.386 42.438 42.059 -0.012 0.000 1.215 154 L HN 0.549 nan 8.230 nan 0.000 0.425 155 P HA 0.293 nan 4.420 nan 0.000 0.267 155 P C -0.153 177.255 177.300 0.180 0.000 1.209 155 P CA 0.682 63.910 63.100 0.213 0.000 0.763 155 P CB 1.092 32.878 31.700 0.143 0.000 0.816 156 S N 1.749 117.587 115.700 0.231 0.000 2.732 156 S HA 0.692 5.162 4.470 -0.000 0.000 0.293 156 S C 0.770 175.434 174.600 0.107 0.000 1.159 156 S CA -0.293 57.987 58.200 0.133 0.000 0.847 156 S CB 1.408 64.675 63.200 0.111 0.000 1.169 156 S HN 0.335 nan 8.310 nan 0.000 0.501 157 A N -0.002 122.856 122.820 0.063 0.000 2.195 157 A HA 0.216 4.536 4.320 -0.000 0.000 0.210 157 A C 0.875 178.474 177.584 0.026 0.000 1.165 157 A CA 0.928 52.989 52.037 0.040 0.000 0.806 157 A CB -0.801 18.215 19.000 0.028 0.000 0.847 157 A HN 0.876 nan 8.150 nan 0.000 0.482 158 D N -1.052 119.364 120.400 0.027 0.000 2.424 158 D HA 0.222 4.862 4.640 -0.000 0.000 0.220 158 D C 0.096 176.385 176.300 -0.018 0.000 1.150 158 D CA -0.015 53.989 54.000 0.008 0.000 0.831 158 D CB 0.094 40.902 40.800 0.014 0.000 0.981 158 D HN 0.370 nan 8.370 nan 0.000 0.500 159 E N 0.688 120.867 120.200 -0.036 0.000 2.274 159 E HA 0.388 4.738 4.350 -0.000 0.000 0.269 159 E C -0.769 175.653 176.600 -0.298 0.000 0.891 159 E CA -0.800 55.496 56.400 -0.173 0.000 0.784 159 E CB 1.757 31.364 29.700 -0.154 0.000 1.225 159 E HN 0.289 nan 8.360 nan 0.000 0.412 160 I N -0.039 120.330 120.570 -0.334 0.000 2.750 160 I HA 0.639 4.809 4.170 -0.000 0.000 0.308 160 I C -1.110 174.745 176.117 -0.437 0.000 1.016 160 I CA -0.815 60.355 61.300 -0.216 0.000 1.098 160 I CB 1.156 39.224 38.000 0.112 0.000 1.279 160 I HN 0.382 nan 8.210 nan 0.000 0.454 161 Y N 0.404 120.750 120.300 0.076 0.000 2.605 161 Y HA 0.633 5.183 4.550 -0.000 0.000 0.343 161 Y C -0.768 175.193 175.900 0.103 0.000 1.036 161 Y CA -0.820 57.340 58.100 0.100 0.000 1.065 161 Y CB 1.890 40.385 38.460 0.058 0.000 1.288 161 Y HN 0.533 nan 8.280 nan 0.000 0.481 162 D N -0.142 120.481 120.400 0.370 0.000 2.602 162 D HA 0.331 4.971 4.640 -0.000 0.000 0.236 162 D C -1.644 174.713 176.300 0.094 0.000 1.209 162 D CA -0.325 53.815 54.000 0.233 0.000 0.831 162 D CB 2.741 43.663 40.800 0.203 0.000 1.478 162 D HN 0.555 nan 8.370 nan 0.000 0.438 163 c N 1.411 119.921 118.600 -0.150 0.000 2.322 163 c HA 0.462 5.031 4.570 -0.000 0.000 0.324 163 c C -0.346 173.549 174.090 -0.326 0.000 1.249 163 c CA -0.605 55.390 56.329 -0.557 0.000 1.453 163 c CB -0.194 41.831 42.510 -0.808 0.000 2.145 163 c HN 0.481 nan 8.230 nan 0.000 0.466 164 K N 5.148 125.365 120.400 -0.304 0.000 2.253 164 K HA 0.666 4.985 4.320 -0.000 0.000 0.277 164 K C -1.186 175.301 176.600 -0.188 0.000 1.053 164 K CA -0.325 55.858 56.287 -0.174 0.000 0.892 164 K CB 0.977 33.417 32.500 -0.100 0.000 1.102 164 K HN 0.632 nan 8.250 nan 0.000 0.469 165 V N 4.686 124.518 119.914 -0.137 0.000 2.409 165 V HA 0.267 4.387 4.120 -0.000 0.000 0.291 165 V C -0.738 175.325 176.094 -0.052 0.000 1.020 165 V CA -0.792 61.441 62.300 -0.111 0.000 0.848 165 V CB 1.600 33.356 31.823 -0.112 0.000 0.990 165 V HN 0.798 nan 8.190 nan 0.000 0.430 166 E N 4.345 124.519 120.200 -0.044 0.000 2.145 166 E HA 0.545 4.895 4.350 -0.000 0.000 0.270 166 E C -1.057 175.530 176.600 -0.021 0.000 0.906 166 E CA -0.550 55.837 56.400 -0.021 0.000 0.761 166 E CB 1.956 31.634 29.700 -0.036 0.000 1.116 166 E HN 0.685 nan 8.360 nan 0.000 0.408 167 H N 2.688 121.695 119.070 -0.106 0.000 3.046 167 H HA 0.070 4.626 4.556 -0.000 0.000 0.363 167 H C -0.265 175.046 175.328 -0.029 0.000 1.203 167 H CA -0.676 55.262 56.048 -0.183 0.000 1.169 167 H CB 0.922 30.607 29.762 -0.130 0.000 1.851 167 H HN 0.659 nan 8.280 nan 0.000 0.546 168 W N 2.327 123.374 121.300 -0.421 0.000 2.538 168 W HA -0.006 4.654 4.660 -0.001 0.000 0.254 168 W C 1.677 178.226 176.519 0.050 0.000 1.249 168 W CA 1.135 58.360 57.345 -0.199 0.000 1.253 168 W CB -0.971 28.294 29.460 -0.325 0.000 1.130 168 W HN 0.726 nan 8.180 nan 0.000 0.618 169 G N -0.252 108.904 108.800 0.594 0.000 3.141 169 G HA2 0.286 4.246 3.960 -0.000 0.000 0.218 169 G HA3 0.286 4.246 3.960 -0.000 0.000 0.218 169 G C 0.186 175.214 174.900 0.214 0.000 1.170 169 G CA -0.194 45.136 45.100 0.383 0.000 0.769 169 G HN -0.013 nan 8.290 nan 0.000 0.546 170 L N 0.010 121.356 121.223 0.205 0.000 2.365 170 L HA 0.396 4.736 4.340 -0.000 0.000 0.273 170 L C 0.093 177.022 176.870 0.098 0.000 1.000 170 L CA -0.961 53.949 54.840 0.116 0.000 0.819 170 L CB 2.156 44.271 42.059 0.094 0.000 1.284 170 L HN -0.112 nan 8.230 nan 0.000 0.418 171 D N 1.095 121.535 120.400 0.067 0.000 2.269 171 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 171 D C 0.395 176.723 176.300 0.047 0.000 0.963 171 D CA 1.067 55.099 54.000 0.053 0.000 0.864 171 D CB 0.497 41.320 40.800 0.038 0.000 0.936 171 D HN 0.651 nan 8.370 nan 0.000 0.505 172 Q N -0.637 119.190 119.800 0.044 0.000 2.522 172 Q HA 0.465 4.804 4.340 -0.000 0.000 0.285 172 Q C -3.168 172.850 176.000 0.029 0.000 0.982 172 Q CA -1.737 54.086 55.803 0.034 0.000 0.805 172 Q CB 1.158 29.911 28.738 0.025 0.000 1.457 172 Q HN -0.317 nan 8.270 nan 0.000 0.394 173 P HA -0.003 nan 4.420 nan 0.000 0.263 173 P C -1.144 176.158 177.300 0.002 0.000 1.175 173 P CA 0.143 63.247 63.100 0.007 0.000 0.761 173 P CB 0.305 32.005 31.700 0.001 0.000 0.794 174 L N 4.185 125.402 121.223 -0.009 0.000 2.307 174 L HA 0.482 4.821 4.340 -0.000 0.000 0.284 174 L C -1.145 175.708 176.870 -0.027 0.000 1.023 174 L CA -0.611 54.223 54.840 -0.011 0.000 0.810 174 L CB 0.589 42.641 42.059 -0.012 0.000 1.231 174 L HN 0.193 nan 8.230 nan 0.000 0.423 175 L N 4.639 125.857 121.223 -0.008 0.000 2.341 175 L HA 0.545 4.885 4.340 -0.000 0.000 0.278 175 L C -0.723 176.163 176.870 0.026 0.000 1.005 175 L CA -0.891 53.947 54.840 -0.003 0.000 0.818 175 L CB 1.742 43.817 42.059 0.026 0.000 1.259 175 L HN 0.494 nan 8.230 nan 0.000 0.418 176 K N 1.458 121.868 120.400 0.017 0.000 2.307 176 K HA 0.374 4.693 4.320 -0.000 0.000 0.263 176 K C -0.771 175.920 176.600 0.151 0.000 0.973 176 K CA -0.512 55.815 56.287 0.066 0.000 0.846 176 K CB 0.824 33.331 32.500 0.012 0.000 1.100 176 K HN 0.382 nan 8.250 nan 0.000 0.438 177 H N 1.658 120.795 119.070 0.112 0.000 2.505 177 H HA 0.586 5.141 4.556 -0.000 0.000 0.355 177 H C -1.458 174.047 175.328 0.295 0.000 1.179 177 H CA 0.055 56.204 56.048 0.169 0.000 1.343 177 H CB 0.689 30.512 29.762 0.102 0.000 1.501 177 H HN 0.657 nan 8.280 nan 0.000 0.569 178 W N 3.602 124.472 121.300 -0.716 0.000 3.707 178 W HA 0.300 4.960 4.660 -0.000 0.000 0.294 178 W C -1.863 174.435 176.519 -0.368 0.000 1.248 178 W CA -0.463 56.678 57.345 -0.340 0.000 1.217 178 W CB 1.098 30.509 29.460 -0.082 0.000 1.306 178 W HN 0.788 nan 8.180 nan 0.000 0.532 179 E N 4.317 124.013 120.200 -0.840 0.000 2.375 179 E HA 0.593 4.943 4.350 -0.000 0.000 0.280 179 E C -2.713 173.305 176.600 -0.970 0.000 0.972 179 E CA -1.914 54.143 56.400 -0.573 0.000 0.782 179 E CB 2.005 31.602 29.700 -0.172 0.000 1.229 179 E HN 0.052 nan 8.360 nan 0.000 0.439 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 62.951 63.100 -0.249 0.000 0.800 180 P CB 0.000 31.743 31.700 0.072 0.000 0.726