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 3kxy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLTSKVNRL LAEFAGRIGL PSLSLDEEGM ASLLFDEQVG VTLLLLAERE DATA SEQUENCE RLLLEADVVG IDVLGEGIFR QLASFNRHWH RFDLHFGFDE LTGKVQLYAQ DATA SEQUENCE ILAAQLTLEC FEATLANLLD HAEFWQRLLP CAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 D N 1.193 121.589 120.400 -0.006 0.000 2.478 2 D HA 0.254 4.893 4.640 -0.000 0.000 0.269 2 D C 0.942 177.237 176.300 -0.009 0.000 1.232 2 D CA -0.695 53.301 54.000 -0.006 0.000 1.059 2 D CB 0.522 41.318 40.800 -0.006 0.000 1.104 2 D HN 0.449 nan 8.370 nan 0.000 0.566 3 L N -0.269 120.949 121.223 -0.009 0.000 2.083 3 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 3 L C 2.003 178.862 176.870 -0.018 0.000 1.083 3 L CA 2.003 56.836 54.840 -0.012 0.000 0.752 3 L CB -1.105 40.949 42.059 -0.009 0.000 0.899 3 L HN 0.544 nan 8.230 nan 0.000 0.433 4 T N -0.830 113.714 114.554 -0.016 0.000 2.708 4 T HA -0.171 4.178 4.350 -0.000 0.000 0.266 4 T C 2.040 176.727 174.700 -0.022 0.000 1.037 4 T CA 1.729 63.818 62.100 -0.019 0.000 1.146 4 T CB -0.450 68.410 68.868 -0.014 0.000 0.865 4 T HN 0.680 nan 8.240 nan 0.000 0.435 5 S N 1.643 117.333 115.700 -0.017 0.000 2.382 5 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 5 S C 1.934 176.521 174.600 -0.021 0.000 1.027 5 S CA 0.857 59.047 58.200 -0.016 0.000 0.991 5 S CB -0.335 62.858 63.200 -0.011 0.000 0.823 5 S HN 0.456 nan 8.310 nan 0.000 0.469 6 K N 0.790 121.176 120.400 -0.023 0.000 2.026 6 K HA 0.005 4.325 4.320 -0.000 0.000 0.208 6 K C 2.147 178.719 176.600 -0.046 0.000 1.048 6 K CA 1.515 57.786 56.287 -0.027 0.000 0.929 6 K CB -0.589 31.898 32.500 -0.022 0.000 0.713 6 K HN 0.291 nan 8.250 nan 0.000 0.439 7 V N 2.339 122.218 119.914 -0.058 0.000 2.490 7 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 7 V C 1.788 177.821 176.094 -0.103 0.000 1.061 7 V CA 1.579 63.819 62.300 -0.099 0.000 1.064 7 V CB -0.567 31.199 31.823 -0.094 0.000 0.670 7 V HN 0.324 nan 8.190 nan 0.000 0.461 8 N N 0.467 119.131 118.700 -0.061 0.000 2.188 8 N HA -0.159 4.581 4.740 -0.000 0.000 0.184 8 N C 1.986 177.477 175.510 -0.033 0.000 1.018 8 N CA 1.344 54.368 53.050 -0.043 0.000 0.858 8 N CB -0.406 38.066 38.487 -0.024 0.000 0.989 8 N HN 0.414 nan 8.380 nan 0.000 0.426 9 R N 1.067 121.549 120.500 -0.030 0.000 2.096 9 R HA -0.029 4.310 4.340 -0.000 0.000 0.235 9 R C 2.001 178.289 176.300 -0.019 0.000 1.127 9 R CA 0.843 56.933 56.100 -0.017 0.000 0.968 9 R CB -0.793 29.499 30.300 -0.013 0.000 0.861 9 R HN 0.163 nan 8.270 nan 0.000 0.440 10 L N 0.209 121.400 121.223 -0.053 0.000 1.994 10 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 10 L C 1.937 178.767 176.870 -0.067 0.000 1.071 10 L CA 1.784 56.577 54.840 -0.079 0.000 0.745 10 L CB -0.487 41.471 42.059 -0.169 0.000 0.892 10 L HN 0.304 nan 8.230 nan 0.000 0.431 11 L N -0.667 120.488 121.223 -0.112 0.000 2.275 11 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 11 L C 2.538 179.470 176.870 0.103 0.000 1.119 11 L CA 0.766 55.592 54.840 -0.025 0.000 0.790 11 L CB -0.865 41.151 42.059 -0.072 0.000 0.919 11 L HN 0.381 nan 8.230 nan 0.000 0.443 12 A N -0.102 122.747 122.820 0.048 0.000 1.929 12 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 12 A C 2.301 179.920 177.584 0.059 0.000 1.176 12 A CA 1.497 53.562 52.037 0.046 0.000 0.628 12 A CB -0.302 18.711 19.000 0.021 0.000 0.816 12 A HN 0.434 nan 8.150 nan 0.000 0.444 13 E N -1.361 118.883 120.200 0.073 0.000 2.107 13 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 13 E C 1.726 178.402 176.600 0.126 0.000 0.982 13 E CA 0.963 57.411 56.400 0.080 0.000 0.809 13 E CB -0.223 29.523 29.700 0.077 0.000 0.756 13 E HN 0.565 nan 8.360 nan 0.000 0.459 14 F N 1.414 121.387 119.950 0.039 0.000 2.102 14 F HA -0.147 4.377 4.527 -0.004 0.000 0.298 14 F C 2.030 177.882 175.800 0.086 0.000 1.105 14 F CA 1.675 59.732 58.000 0.096 0.000 1.239 14 F CB -0.633 38.456 39.000 0.150 0.000 0.991 14 F HN 0.070 nan 8.300 nan 0.000 0.474 15 A N 0.494 123.304 122.820 -0.017 0.000 1.883 15 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 15 A C 2.535 180.036 177.584 -0.139 0.000 1.186 15 A CA 1.860 53.824 52.037 -0.123 0.000 0.624 15 A CB -1.871 17.134 19.000 0.008 0.000 0.822 15 A HN 0.534 nan 8.150 nan 0.000 0.444 16 G N -0.758 108.003 108.800 -0.064 0.000 2.442 16 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 16 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 16 G C 1.766 176.622 174.900 -0.073 0.000 1.141 16 G CA 1.012 46.081 45.100 -0.050 0.000 0.763 16 G HN 0.582 nan 8.290 nan 0.000 0.554 17 R N 0.051 120.494 120.500 -0.094 0.000 2.148 17 R HA 0.110 4.450 4.340 -0.000 0.000 0.223 17 R C 2.482 178.698 176.300 -0.140 0.000 1.088 17 R CA 1.160 57.208 56.100 -0.085 0.000 0.985 17 R CB -0.259 30.021 30.300 -0.034 0.000 0.880 17 R HN 0.665 nan 8.270 nan 0.000 0.451 18 I N -3.975 116.437 120.570 -0.264 0.000 3.860 18 I HA 0.371 4.541 4.170 -0.000 0.000 0.319 18 I C 0.727 176.754 176.117 -0.150 0.000 1.279 18 I CA 0.566 61.718 61.300 -0.247 0.000 1.220 18 I CB 0.721 38.456 38.000 -0.442 0.000 1.027 18 I HN 0.167 nan 8.210 nan 0.000 0.428 19 G N 2.099 110.824 108.800 -0.125 0.000 2.130 19 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 19 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 19 G C -0.201 174.656 174.900 -0.073 0.000 0.999 19 G CA -0.077 44.976 45.100 -0.078 0.000 0.686 19 G HN 0.350 nan 8.290 nan 0.000 0.515 20 L N -0.405 120.765 121.223 -0.088 0.000 2.334 20 L HA 0.403 4.743 4.340 -0.000 0.000 0.275 20 L C -0.565 176.280 176.870 -0.041 0.000 1.036 20 L CA -2.231 52.572 54.840 -0.062 0.000 0.807 20 L CB 1.536 43.557 42.059 -0.064 0.000 1.231 20 L HN -0.112 nan 8.230 nan 0.000 0.438 21 P HA -0.101 nan 4.420 nan 0.000 0.215 21 P C -0.197 177.098 177.300 -0.010 0.000 1.157 21 P CA 0.882 63.972 63.100 -0.017 0.000 0.868 21 P CB 0.250 31.942 31.700 -0.013 0.000 0.788 22 S N -2.799 112.899 115.700 -0.004 0.000 2.611 22 S HA 0.617 5.087 4.470 -0.000 0.000 0.268 22 S C -1.900 172.714 174.600 0.024 0.000 1.156 22 S CA -0.878 57.327 58.200 0.008 0.000 0.817 22 S CB 1.199 64.403 63.200 0.007 0.000 1.122 22 S HN -0.046 nan 8.310 nan 0.000 0.466 23 L N 0.851 122.097 121.223 0.038 0.000 2.543 23 L HA 0.857 5.196 4.340 -0.000 0.000 0.265 23 L C -1.202 175.690 176.870 0.036 0.000 0.945 23 L CA 0.376 55.251 54.840 0.057 0.000 0.869 23 L CB 1.755 43.888 42.059 0.122 0.000 1.294 23 L HN 1.011 nan 8.230 nan 0.000 0.405 24 S N 3.550 119.265 115.700 0.026 0.000 2.596 24 S HA 0.725 5.194 4.470 -0.000 0.000 0.270 24 S C -1.094 173.511 174.600 0.008 0.000 1.155 24 S CA -0.732 57.473 58.200 0.009 0.000 0.827 24 S CB 1.781 64.985 63.200 0.006 0.000 1.130 24 S HN 0.570 nan 8.310 nan 0.000 0.467 25 L N 1.694 122.916 121.223 -0.002 0.000 2.399 25 L HA 0.443 4.783 4.340 -0.000 0.000 0.266 25 L C 0.047 176.918 176.870 0.002 0.000 1.114 25 L CA -0.796 54.044 54.840 0.000 0.000 0.804 25 L CB 0.452 42.506 42.059 -0.009 0.000 1.146 25 L HN 0.559 nan 8.230 nan 0.000 0.451 26 D N 0.505 120.907 120.400 0.004 0.000 2.393 26 D HA -0.026 4.614 4.640 -0.000 0.000 0.246 26 D C 1.124 177.425 176.300 0.000 0.000 1.275 26 D CA -0.239 53.763 54.000 0.003 0.000 0.979 26 D CB 0.485 41.288 40.800 0.005 0.000 1.101 26 D HN 0.513 nan 8.370 nan 0.000 0.505 27 E N 0.428 120.628 120.200 -0.000 0.000 2.409 27 E HA -0.159 4.191 4.350 -0.000 0.000 0.198 27 E C 0.319 176.918 176.600 -0.002 0.000 1.024 27 E CA 0.912 57.311 56.400 -0.002 0.000 0.861 27 E CB -0.083 29.616 29.700 -0.002 0.000 0.788 27 E HN 0.412 nan 8.360 nan 0.000 0.521 28 E N 0.473 120.672 120.200 -0.002 0.000 2.481 28 E HA 0.149 4.499 4.350 -0.000 0.000 0.198 28 E C 0.745 177.343 176.600 -0.002 0.000 1.027 28 E CA 0.394 56.792 56.400 -0.002 0.000 0.900 28 E CB 0.562 30.260 29.700 -0.002 0.000 0.993 28 E HN 0.402 nan 8.360 nan 0.000 0.482 29 G N 2.047 110.846 108.800 -0.002 0.000 2.225 29 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.264 29 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.264 29 G C 0.124 175.025 174.900 0.002 0.000 1.060 29 G CA 0.707 45.806 45.100 -0.002 0.000 0.833 29 G HN 0.146 nan 8.290 nan 0.000 0.498 30 M N -0.719 118.885 119.600 0.007 0.000 2.690 30 M HA 0.790 5.270 4.480 -0.000 0.000 0.302 30 M C -0.070 176.244 176.300 0.023 0.000 1.234 30 M CA -0.345 54.965 55.300 0.016 0.000 0.853 30 M CB 2.668 35.276 32.600 0.014 0.000 1.748 30 M HN 0.945 nan 8.290 nan 0.000 0.469 31 A N 0.872 123.716 122.820 0.039 0.000 2.555 31 A HA 0.755 5.075 4.320 -0.000 0.000 0.297 31 A C -1.413 176.212 177.584 0.068 0.000 1.060 31 A CA -0.634 51.433 52.037 0.049 0.000 0.710 31 A CB 1.593 20.626 19.000 0.056 0.000 1.282 31 A HN 0.637 nan 8.150 nan 0.000 0.399 32 S N 0.984 116.719 115.700 0.058 0.000 2.503 32 S HA 0.831 5.300 4.470 -0.000 0.000 0.301 32 S C -0.553 174.076 174.600 0.048 0.000 1.087 32 S CA -0.443 57.795 58.200 0.064 0.000 1.042 32 S CB 1.105 64.333 63.200 0.046 0.000 1.043 32 S HN 0.595 nan 8.310 nan 0.000 0.489 33 L N 2.046 123.301 121.223 0.054 0.000 2.309 33 L HA 0.731 5.071 4.340 -0.000 0.000 0.261 33 L C -1.411 175.399 176.870 -0.099 0.000 1.021 33 L CA -1.071 53.730 54.840 -0.066 0.000 0.823 33 L CB 1.617 43.607 42.059 -0.115 0.000 1.366 33 L HN 0.420 nan 8.230 nan 0.000 0.423 34 L N 1.120 122.181 121.223 -0.271 0.000 2.441 34 L HA 0.556 4.896 4.340 -0.000 0.000 0.270 34 L C -1.528 175.181 176.870 -0.269 0.000 0.973 34 L CA 0.102 54.858 54.840 -0.139 0.000 0.842 34 L CB 1.390 43.417 42.059 -0.053 0.000 1.239 34 L HN 0.206 nan 8.230 nan 0.000 0.406 35 F N 3.996 123.973 119.950 0.046 0.000 2.420 35 F HA 0.395 4.924 4.527 0.003 0.000 0.342 35 F C 0.943 176.762 175.800 0.032 0.000 1.113 35 F CA -0.397 57.629 58.000 0.043 0.000 1.059 35 F CB 1.126 40.155 39.000 0.049 0.000 1.128 35 F HN 0.589 nan 8.300 nan 0.000 0.475 36 D N 1.515 122.019 120.400 0.173 0.000 3.039 36 D HA -0.278 4.362 4.640 -0.000 0.000 0.222 36 D C 0.394 176.737 176.300 0.072 0.000 1.179 36 D CA 1.550 55.614 54.000 0.108 0.000 0.880 36 D CB -1.020 39.848 40.800 0.113 0.000 1.115 36 D HN 0.928 nan 8.370 nan 0.000 0.416 37 E N -2.421 117.813 120.200 0.058 0.000 3.286 37 E HA -0.322 4.027 4.350 -0.000 0.000 0.292 37 E C 1.028 177.657 176.600 0.048 0.000 0.928 37 E CA 1.377 57.799 56.400 0.037 0.000 0.982 37 E CB -1.135 28.580 29.700 0.025 0.000 1.500 37 E HN 0.580 nan 8.360 nan 0.000 0.441 38 Q N -1.129 118.715 119.800 0.073 0.000 2.506 38 Q HA 0.166 4.505 4.340 -0.000 0.000 0.239 38 Q C -0.082 175.971 176.000 0.088 0.000 0.782 38 Q CA 0.300 56.143 55.803 0.068 0.000 0.972 38 Q CB 1.392 30.165 28.738 0.058 0.000 1.304 38 Q HN 0.061 nan 8.270 nan 0.000 0.534 39 V N 2.062 122.056 119.914 0.134 0.000 2.348 39 V HA 0.505 4.625 4.120 -0.000 0.000 0.270 39 V C 0.238 176.469 176.094 0.228 0.000 1.037 39 V CA -0.481 61.913 62.300 0.157 0.000 0.872 39 V CB 0.735 32.645 31.823 0.146 0.000 1.002 39 V HN 0.240 nan 8.190 nan 0.000 0.464 40 G N 3.790 112.686 108.800 0.160 0.000 2.377 40 G HA2 0.581 4.540 3.960 -0.000 0.000 0.299 40 G HA3 0.581 4.540 3.960 -0.000 0.000 0.299 40 G C -0.915 174.097 174.900 0.187 0.000 1.150 40 G CA -0.315 44.882 45.100 0.161 0.000 0.847 40 G HN 0.543 nan 8.290 nan 0.000 0.501 41 V N 1.214 121.265 119.914 0.228 0.000 2.686 41 V HA 0.571 4.690 4.120 -0.000 0.000 0.306 41 V C -0.139 176.057 176.094 0.170 0.000 1.065 41 V CA -0.678 61.753 62.300 0.218 0.000 0.894 41 V CB 2.245 34.267 31.823 0.333 0.000 1.004 41 V HN 0.829 nan 8.190 nan 0.000 0.424 42 T N 5.749 120.382 114.554 0.131 0.000 2.829 42 T HA 0.668 5.018 4.350 -0.000 0.000 0.280 42 T C -0.552 174.210 174.700 0.104 0.000 0.999 42 T CA -0.431 61.732 62.100 0.104 0.000 0.983 42 T CB 1.237 70.150 68.868 0.074 0.000 0.968 42 T HN 0.392 nan 8.240 nan 0.000 0.446 43 L N 3.919 125.203 121.223 0.102 0.000 2.287 43 L HA 0.551 4.890 4.340 -0.000 0.000 0.287 43 L C -0.610 176.294 176.870 0.057 0.000 1.022 43 L CA -0.805 54.096 54.840 0.101 0.000 0.814 43 L CB 0.803 42.937 42.059 0.126 0.000 1.217 43 L HN 0.378 nan 8.230 nan 0.000 0.420 44 L N 5.095 126.343 121.223 0.042 0.000 2.294 44 L HA 0.409 4.749 4.340 -0.000 0.000 0.283 44 L C -0.531 176.347 176.870 0.014 0.000 1.015 44 L CA -0.656 54.194 54.840 0.016 0.000 0.831 44 L CB 1.900 43.956 42.059 -0.005 0.000 1.217 44 L HN 0.425 nan 8.230 nan 0.000 0.420 45 L N 5.072 126.299 121.223 0.006 0.000 2.260 45 L HA 0.353 4.692 4.340 -0.000 0.000 0.289 45 L C -0.582 176.286 176.870 -0.002 0.000 1.057 45 L CA -0.073 54.767 54.840 0.001 0.000 0.811 45 L CB 0.904 42.958 42.059 -0.008 0.000 1.184 45 L HN 0.389 nan 8.230 nan 0.000 0.429 46 L N 6.586 127.809 121.223 -0.001 0.000 2.407 46 L HA 0.412 4.752 4.340 -0.000 0.000 0.261 46 L C 1.399 178.268 176.870 -0.002 0.000 1.108 46 L CA 0.398 55.236 54.840 -0.003 0.000 0.995 46 L CB 0.124 42.181 42.059 -0.003 0.000 1.349 46 L HN 0.842 nan 8.230 nan 0.000 0.423 47 A N 1.851 124.669 122.820 -0.004 0.000 1.892 47 A HA -0.237 4.082 4.320 -0.000 0.000 0.218 47 A C 2.186 179.769 177.584 -0.002 0.000 1.188 47 A CA 2.046 54.081 52.037 -0.004 0.000 0.631 47 A CB -0.285 18.712 19.000 -0.006 0.000 0.822 47 A HN 0.718 nan 8.150 nan 0.000 0.447 48 E N -0.885 119.313 120.200 -0.003 0.000 2.072 48 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 48 E C 1.900 178.500 176.600 -0.001 0.000 0.985 48 E CA 0.853 57.252 56.400 -0.002 0.000 0.801 48 E CB -0.045 29.653 29.700 -0.003 0.000 0.750 48 E HN 0.365 nan 8.360 nan 0.000 0.452 49 R N 0.629 121.129 120.500 -0.000 0.000 2.307 49 R HA -0.001 4.339 4.340 -0.000 0.000 0.199 49 R C 0.110 176.414 176.300 0.006 0.000 1.000 49 R CA 0.529 56.630 56.100 0.002 0.000 1.023 49 R CB -0.418 29.883 30.300 0.001 0.000 0.908 49 R HN 0.333 nan 8.270 nan 0.000 0.473 50 E N 0.782 120.985 120.200 0.005 0.000 2.360 50 E HA -0.240 4.110 4.350 -0.000 0.000 0.238 50 E C -0.723 175.885 176.600 0.014 0.000 1.186 50 E CA 0.624 57.028 56.400 0.007 0.000 0.719 50 E CB -0.923 28.782 29.700 0.008 0.000 1.236 50 E HN 0.343 nan 8.360 nan 0.000 0.386 51 R N 0.208 120.717 120.500 0.015 0.000 2.621 51 R HA 0.533 4.873 4.340 -0.000 0.000 0.284 51 R C -1.037 175.278 176.300 0.025 0.000 0.998 51 R CA -1.089 55.026 56.100 0.025 0.000 0.895 51 R CB 1.570 31.886 30.300 0.027 0.000 1.195 51 R HN -0.010 nan 8.270 nan 0.000 0.450 52 L N 3.896 125.143 121.223 0.040 0.000 2.272 52 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 52 L C -1.155 175.754 176.870 0.065 0.000 1.032 52 L CA -0.250 54.620 54.840 0.050 0.000 0.810 52 L CB 1.066 43.164 42.059 0.064 0.000 1.205 52 L HN 0.497 nan 8.230 nan 0.000 0.422 53 L N 5.967 127.220 121.223 0.051 0.000 2.325 53 L HA 0.515 4.854 4.340 -0.000 0.000 0.279 53 L C -0.764 176.145 176.870 0.066 0.000 1.054 53 L CA -0.671 54.195 54.840 0.044 0.000 0.804 53 L CB 1.428 43.485 42.059 -0.004 0.000 1.200 53 L HN 0.509 nan 8.230 nan 0.000 0.436 54 L N 3.015 124.282 121.223 0.072 0.000 2.372 54 L HA 0.479 4.819 4.340 -0.000 0.000 0.274 54 L C -0.710 176.229 176.870 0.114 0.000 0.988 54 L CA -0.459 54.430 54.840 0.081 0.000 0.833 54 L CB 1.902 43.988 42.059 0.046 0.000 1.236 54 L HN 0.626 nan 8.230 nan 0.000 0.410 55 E N 2.804 123.083 120.200 0.131 0.000 2.176 55 E HA 0.717 5.067 4.350 -0.000 0.000 0.267 55 E C -0.822 175.859 176.600 0.135 0.000 0.893 55 E CA -0.636 55.897 56.400 0.221 0.000 0.761 55 E CB 2.771 32.609 29.700 0.230 0.000 1.133 55 E HN 0.636 nan 8.360 nan 0.000 0.409 56 A N 3.361 126.226 122.820 0.075 0.000 2.343 56 A HA 0.386 4.705 4.320 -0.000 0.000 0.308 56 A C -0.994 176.596 177.584 0.010 0.000 1.092 56 A CA -0.963 51.097 52.037 0.038 0.000 0.751 56 A CB 0.923 19.921 19.000 -0.003 0.000 1.203 56 A HN 0.517 nan 8.150 nan 0.000 0.452 57 D N 1.960 122.386 120.400 0.043 0.000 2.424 57 D HA 0.295 4.935 4.640 -0.000 0.000 0.244 57 D C 1.122 177.444 176.300 0.035 0.000 1.134 57 D CA 0.075 54.096 54.000 0.034 0.000 0.881 57 D CB 1.564 42.392 40.800 0.047 0.000 1.191 57 D HN 0.139 nan 8.370 nan 0.000 0.445 58 V N 2.032 121.968 119.914 0.037 0.000 2.735 58 V HA 0.171 4.291 4.120 -0.000 0.000 0.234 58 V C 0.526 176.659 176.094 0.065 0.000 1.121 58 V CA 0.314 62.652 62.300 0.064 0.000 1.160 58 V CB 0.511 32.389 31.823 0.092 0.000 0.908 58 V HN 0.408 nan 8.190 nan 0.000 0.495 59 V N -0.775 119.175 119.914 0.061 0.000 3.098 59 V HA 0.780 4.899 4.120 -0.000 0.000 0.294 59 V C -0.504 175.629 176.094 0.065 0.000 1.351 59 V CA -0.027 62.301 62.300 0.047 0.000 0.999 59 V CB 1.705 33.542 31.823 0.023 0.000 1.104 59 V HN 0.421 nan 8.190 nan 0.000 0.438 60 G N 3.221 112.057 108.800 0.060 0.000 2.444 60 G HA2 0.435 4.395 3.960 -0.000 0.000 0.268 60 G HA3 0.435 4.395 3.960 -0.000 0.000 0.268 60 G C 0.636 175.596 174.900 0.101 0.000 1.203 60 G CA -0.043 45.111 45.100 0.090 0.000 0.835 60 G HN 1.048 nan 8.290 nan 0.000 0.543 61 I N 0.770 121.451 120.570 0.185 0.000 2.916 61 I HA -0.097 4.072 4.170 -0.000 0.000 0.267 61 I C 1.948 178.121 176.117 0.093 0.000 1.263 61 I CA 0.967 62.368 61.300 0.168 0.000 1.471 61 I CB 0.055 38.254 38.000 0.332 0.000 1.089 61 I HN 0.676 nan 8.210 nan 0.000 0.468 62 D N 0.715 121.164 120.400 0.082 0.000 2.312 62 D HA -0.139 4.501 4.640 -0.000 0.000 0.211 62 D C 1.528 177.844 176.300 0.026 0.000 0.964 62 D CA 1.350 55.381 54.000 0.052 0.000 0.877 62 D CB -0.293 40.535 40.800 0.047 0.000 0.924 62 D HN 0.423 nan 8.370 nan 0.000 0.515 63 V N -2.359 117.564 119.914 0.015 0.000 3.427 63 V HA 0.325 4.444 4.120 -0.000 0.000 0.305 63 V C 0.790 176.867 176.094 -0.027 0.000 1.412 63 V CA -0.631 61.665 62.300 -0.006 0.000 1.086 63 V CB -0.437 31.381 31.823 -0.008 0.000 0.964 63 V HN -0.057 nan 8.190 nan 0.000 0.439 64 L N 1.332 122.534 121.223 -0.035 0.000 2.421 64 L HA 0.789 5.128 4.340 -0.000 0.000 0.263 64 L C 1.106 177.938 176.870 -0.064 0.000 1.122 64 L CA 0.287 55.078 54.840 -0.081 0.000 0.804 64 L CB 0.965 42.936 42.059 -0.147 0.000 1.150 64 L HN 0.333 nan 8.230 nan 0.000 0.457 65 G N 0.016 108.767 108.800 -0.082 0.000 2.671 65 G HA2 0.325 4.285 3.960 -0.000 0.000 0.275 65 G HA3 0.325 4.285 3.960 -0.000 0.000 0.275 65 G C -0.895 173.974 174.900 -0.052 0.000 1.368 65 G CA -0.380 44.686 45.100 -0.055 0.000 1.044 65 G HN 0.524 nan 8.290 nan 0.000 0.543 66 E N -0.487 119.694 120.200 -0.033 0.000 2.376 66 E HA 0.417 4.767 4.350 -0.000 0.000 0.266 66 E C 0.988 177.572 176.600 -0.027 0.000 1.009 66 E CA 0.997 57.386 56.400 -0.019 0.000 0.902 66 E CB 0.310 30.003 29.700 -0.011 0.000 0.972 66 E HN 1.272 nan 8.360 nan 0.000 0.439 67 G N 5.529 114.324 108.800 -0.009 0.000 2.338 67 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.296 67 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.296 67 G C 0.568 175.435 174.900 -0.055 0.000 1.040 67 G CA 0.314 45.411 45.100 -0.006 0.000 1.004 67 G HN 0.501 nan 8.290 nan 0.000 0.509 68 I N -1.162 119.330 120.570 -0.131 0.000 2.852 68 I HA 0.119 4.289 4.170 -0.000 0.000 0.264 68 I C 2.325 178.232 176.117 -0.349 0.000 1.179 68 I CA 0.519 61.655 61.300 -0.274 0.000 1.480 68 I CB -0.757 36.998 38.000 -0.409 0.000 1.111 68 I HN 0.280 nan 8.210 nan 0.000 0.441 69 F N 1.196 121.042 119.950 -0.174 0.000 2.502 69 F HA -0.024 4.503 4.527 -0.001 0.000 0.298 69 F C 2.636 178.360 175.800 -0.126 0.000 1.111 69 F CA 0.791 58.679 58.000 -0.186 0.000 1.445 69 F CB -0.503 38.374 39.000 -0.205 0.000 1.081 69 F HN -0.005 nan 8.300 nan 0.000 0.558 70 R N 0.330 120.864 120.500 0.057 0.000 2.093 70 R HA -0.113 4.227 4.340 -0.000 0.000 0.224 70 R C 1.963 178.273 176.300 0.018 0.000 1.101 70 R CA 1.208 57.331 56.100 0.039 0.000 0.979 70 R CB -0.077 30.241 30.300 0.030 0.000 0.877 70 R HN 0.307 nan 8.270 nan 0.000 0.441 71 Q N -0.034 119.746 119.800 -0.035 0.000 2.123 71 Q HA -0.116 4.224 4.340 -0.000 0.000 0.199 71 Q C 1.948 177.906 176.000 -0.070 0.000 0.966 71 Q CA 0.953 56.736 55.803 -0.034 0.000 0.845 71 Q CB 0.036 28.734 28.738 -0.068 0.000 0.907 71 Q HN 0.203 nan 8.270 nan 0.000 0.439 72 L N 0.546 121.636 121.223 -0.223 0.000 2.131 72 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 72 L C 2.230 179.114 176.870 0.023 0.000 1.092 72 L CA 1.678 56.310 54.840 -0.346 0.000 0.759 72 L CB -0.849 40.882 42.059 -0.546 0.000 0.903 72 L HN 0.174 nan 8.230 nan 0.000 0.435 73 A N -1.776 121.086 122.820 0.070 0.000 1.968 73 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 73 A C 2.469 180.155 177.584 0.171 0.000 1.169 73 A CA 1.687 53.802 52.037 0.129 0.000 0.638 73 A CB -0.528 18.528 19.000 0.093 0.000 0.812 73 A HN 0.405 nan 8.150 nan 0.000 0.446 74 S N -0.951 114.853 115.700 0.174 0.000 2.368 74 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 74 S C 1.644 176.461 174.600 0.363 0.000 1.029 74 S CA 1.285 59.626 58.200 0.235 0.000 0.988 74 S CB -0.496 62.822 63.200 0.196 0.000 0.838 74 S HN 0.634 nan 8.310 nan 0.000 0.462 75 F N 3.535 123.601 119.950 0.193 0.000 2.134 75 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 75 F C 1.911 177.929 175.800 0.364 0.000 1.097 75 F CA 1.269 59.432 58.000 0.272 0.000 1.264 75 F CB -0.522 38.565 39.000 0.143 0.000 1.001 75 F HN 0.091 nan 8.300 nan 0.000 0.479 76 N N 0.709 119.749 118.700 0.567 0.000 2.205 76 N HA -0.235 4.505 4.740 -0.000 0.000 0.186 76 N C 2.019 177.725 175.510 0.327 0.000 1.015 76 N CA 1.375 54.698 53.050 0.457 0.000 0.862 76 N CB -0.613 38.065 38.487 0.319 0.000 0.986 76 N HN 0.403 nan 8.380 nan 0.000 0.429 77 R N 0.259 120.890 120.500 0.219 0.000 2.120 77 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 77 R C 0.382 176.721 176.300 0.065 0.000 1.123 77 R CA 1.420 57.569 56.100 0.081 0.000 0.975 77 R CB -0.074 30.164 30.300 -0.103 0.000 0.866 77 R HN 0.394 nan 8.270 nan 0.000 0.446 78 H N -1.657 117.521 119.070 0.181 0.000 2.486 78 H HA 0.076 4.632 4.556 -0.000 0.000 0.284 78 H C 0.564 175.638 175.328 -0.423 0.000 1.103 78 H CA 0.047 56.007 56.048 -0.147 0.000 1.089 78 H CB -0.156 29.480 29.762 -0.209 0.000 1.603 78 H HN 0.457 nan 8.280 nan 0.000 0.557 79 W N 1.274 122.449 121.300 -0.209 0.000 2.341 79 W HA -0.262 4.398 4.660 -0.001 0.000 0.283 79 W C 1.637 178.106 176.519 -0.082 0.000 1.215 79 W CA 1.684 58.947 57.345 -0.137 0.000 1.211 79 W CB -0.580 28.951 29.460 0.119 0.000 1.131 79 W HN 0.407 nan 8.180 nan 0.000 0.552 80 H N -0.194 118.068 119.070 -1.347 0.000 2.489 80 H HA 0.068 4.624 4.556 -0.001 0.000 0.295 80 H C 1.878 176.842 175.328 -0.606 0.000 1.082 80 H CA 1.710 56.961 56.048 -1.328 0.000 1.295 80 H CB -0.817 28.152 29.762 -1.320 0.000 1.380 80 H HN 0.239 nan 8.280 nan 0.000 0.548 81 R N -0.427 119.566 120.500 -0.846 0.000 2.120 81 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 81 R C 0.707 176.567 176.300 -0.733 0.000 1.123 81 R CA 1.686 57.351 56.100 -0.726 0.000 0.975 81 R CB -0.064 29.727 30.300 -0.848 0.000 0.866 81 R HN 0.422 nan 8.270 nan 0.000 0.446 82 F N -0.802 119.025 119.950 -0.206 0.000 2.746 82 F HA 0.204 4.730 4.527 -0.000 0.000 0.313 82 F C 0.069 175.817 175.800 -0.086 0.000 1.095 82 F CA -0.470 57.474 58.000 -0.094 0.000 1.224 82 F CB 0.658 39.666 39.000 0.013 0.000 1.060 82 F HN -0.149 nan 8.300 nan 0.000 0.584 83 D N 1.821 122.252 120.400 0.052 0.000 2.800 83 D HA -0.164 4.476 4.640 -0.000 0.000 0.232 83 D C -0.595 175.861 176.300 0.260 0.000 1.137 83 D CA 0.788 54.861 54.000 0.122 0.000 0.718 83 D CB -1.252 39.588 40.800 0.066 0.000 1.084 83 D HN 0.231 nan 8.370 nan 0.000 0.432 84 L N 0.522 121.964 121.223 0.364 0.000 2.455 84 L HA 0.445 4.785 4.340 -0.000 0.000 0.264 84 L C 0.081 177.233 176.870 0.470 0.000 0.968 84 L CA -0.927 54.081 54.840 0.281 0.000 0.827 84 L CB 2.443 44.511 42.059 0.015 0.000 1.317 84 L HN 0.096 nan 8.230 nan 0.000 0.407 85 H N 0.790 119.954 119.070 0.157 0.000 2.928 85 H HA 0.528 5.084 4.556 -0.000 0.000 0.371 85 H C -1.778 173.426 175.328 -0.206 0.000 1.186 85 H CA -0.861 55.279 56.048 0.152 0.000 1.134 85 H CB 1.629 31.492 29.762 0.168 0.000 1.824 85 H HN 0.267 nan 8.280 nan 0.000 0.554 86 F N 0.470 120.376 119.950 -0.074 0.000 2.375 86 F HA 0.564 5.090 4.527 -0.000 0.000 0.333 86 F C 1.180 176.856 175.800 -0.207 0.000 1.104 86 F CA 0.834 58.645 58.000 -0.314 0.000 1.149 86 F CB 1.803 40.636 39.000 -0.279 0.000 1.190 86 F HN 0.819 nan 8.300 nan 0.000 0.533 87 G N 0.990 109.680 108.800 -0.184 0.000 3.086 87 G HA2 0.676 4.636 3.960 -0.000 0.000 0.282 87 G HA3 0.676 4.636 3.960 -0.000 0.000 0.282 87 G C -2.346 172.737 174.900 0.305 0.000 1.343 87 G CA -0.606 44.579 45.100 0.142 0.000 0.895 87 G HN 0.431 nan 8.290 nan 0.000 0.557 88 F N -0.083 119.971 119.950 0.175 0.000 2.628 88 F HA 0.565 5.093 4.527 0.002 0.000 0.309 88 F C -2.135 173.738 175.800 0.123 0.000 1.108 88 F CA -1.047 57.047 58.000 0.158 0.000 0.971 88 F CB 2.701 41.793 39.000 0.154 0.000 1.279 88 F HN 0.388 nan 8.300 nan 0.000 0.441 89 D N 4.204 124.147 120.400 -0.762 0.000 2.454 89 D HA 0.237 4.877 4.640 -0.000 0.000 0.247 89 D C 0.672 176.488 176.300 -0.806 0.000 1.129 89 D CA -0.091 53.584 54.000 -0.540 0.000 0.877 89 D CB 1.047 41.695 40.800 -0.253 0.000 1.082 89 D HN 0.541 nan 8.370 nan 0.000 0.537 90 E N 2.562 122.453 120.200 -0.516 0.000 2.130 90 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 90 E C 1.774 178.284 176.600 -0.151 0.000 0.998 90 E CA 0.815 57.077 56.400 -0.231 0.000 0.806 90 E CB 0.195 29.902 29.700 0.012 0.000 0.738 90 E HN 0.633 nan 8.360 nan 0.000 0.459 91 L N 0.353 121.495 121.223 -0.135 0.000 2.201 91 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 91 L C 2.344 179.170 176.870 -0.073 0.000 1.105 91 L CA 1.642 56.437 54.840 -0.074 0.000 0.775 91 L CB -0.408 41.618 42.059 -0.055 0.000 0.913 91 L HN 0.199 nan 8.230 nan 0.000 0.440 92 T N -5.371 109.112 114.554 -0.120 0.000 3.003 92 T HA 0.265 4.615 4.350 -0.000 0.000 0.261 92 T C 1.375 176.025 174.700 -0.082 0.000 1.003 92 T CA 0.384 62.436 62.100 -0.081 0.000 0.917 92 T CB 0.844 69.671 68.868 -0.067 0.000 1.084 92 T HN 0.335 nan 8.240 nan 0.000 0.522 93 G N 2.281 110.982 108.800 -0.166 0.000 2.203 93 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.263 93 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.263 93 G C -0.120 174.785 174.900 0.008 0.000 1.012 93 G CA 0.066 45.136 45.100 -0.051 0.000 0.749 93 G HN 0.567 nan 8.290 nan 0.000 0.512 94 K N 0.497 120.798 120.400 -0.165 0.000 2.211 94 K HA 0.511 4.830 4.320 -0.000 0.000 0.275 94 K C 0.606 177.248 176.600 0.069 0.000 1.024 94 K CA -0.662 55.618 56.287 -0.010 0.000 0.887 94 K CB 2.069 34.554 32.500 -0.025 0.000 1.084 94 K HN 0.073 nan 8.250 nan 0.000 0.463 95 V N 3.776 123.844 119.914 0.257 0.000 2.715 95 V HA 0.016 4.136 4.120 -0.000 0.000 0.299 95 V C 0.487 176.642 176.094 0.101 0.000 1.054 95 V CA 0.033 62.509 62.300 0.293 0.000 1.077 95 V CB 0.574 32.489 31.823 0.152 0.000 0.972 95 V HN 0.628 nan 8.190 nan 0.000 0.484 96 Q N 3.571 123.374 119.800 0.005 0.000 2.413 96 Q HA 0.655 4.995 4.340 -0.000 0.000 0.276 96 Q C -1.290 174.357 176.000 -0.589 0.000 1.099 96 Q CA -0.817 54.843 55.803 -0.239 0.000 0.814 96 Q CB 2.963 31.567 28.738 -0.222 0.000 1.379 96 Q HN 0.555 nan 8.270 nan 0.000 0.436 97 L N 2.108 122.980 121.223 -0.584 0.000 2.329 97 L HA 0.528 4.867 4.340 -0.000 0.000 0.279 97 L C -1.453 175.092 176.870 -0.541 0.000 1.014 97 L CA -0.835 53.564 54.840 -0.736 0.000 0.814 97 L CB 0.881 42.630 42.059 -0.518 0.000 1.257 97 L HN 0.578 nan 8.230 nan 0.000 0.424 98 Y N 1.845 121.910 120.300 -0.390 0.000 2.393 98 Y HA 0.764 5.314 4.550 -0.001 0.000 0.341 98 Y C 0.226 176.046 175.900 -0.133 0.000 0.988 98 Y CA -1.166 56.756 58.100 -0.297 0.000 1.078 98 Y CB 2.001 40.156 38.460 -0.508 0.000 1.203 98 Y HN 0.541 nan 8.280 nan 0.000 0.453 99 A N 2.774 125.676 122.820 0.137 0.000 2.527 99 A HA 0.887 5.207 4.320 -0.000 0.000 0.293 99 A C -1.320 176.338 177.584 0.123 0.000 1.117 99 A CA -0.856 51.256 52.037 0.126 0.000 0.723 99 A CB 2.222 21.255 19.000 0.055 0.000 1.313 99 A HN 0.755 nan 8.150 nan 0.000 0.411 100 Q N -0.062 119.812 119.800 0.124 0.000 2.456 100 Q HA 0.835 5.175 4.340 -0.000 0.000 0.284 100 Q C -1.782 174.273 176.000 0.092 0.000 1.061 100 Q CA -0.736 55.130 55.803 0.105 0.000 0.799 100 Q CB 1.974 30.780 28.738 0.112 0.000 1.445 100 Q HN 0.583 nan 8.270 nan 0.000 0.411 101 I N 2.129 122.749 120.570 0.084 0.000 2.512 101 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 101 I C -0.544 175.611 176.117 0.063 0.000 1.069 101 I CA -0.893 60.454 61.300 0.078 0.000 1.056 101 I CB 1.843 39.903 38.000 0.100 0.000 1.229 101 I HN 0.550 nan 8.210 nan 0.000 0.429 102 L N 4.364 125.619 121.223 0.054 0.000 2.452 102 L HA 0.244 4.584 4.340 -0.000 0.000 0.267 102 L C 1.668 178.559 176.870 0.034 0.000 1.188 102 L CA -0.070 54.794 54.840 0.041 0.000 0.821 102 L CB 0.900 42.981 42.059 0.037 0.000 1.102 102 L HN 0.794 nan 8.230 nan 0.000 0.470 103 A N 2.290 125.125 122.820 0.025 0.000 2.125 103 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 103 A C 2.201 179.795 177.584 0.017 0.000 1.156 103 A CA 1.677 53.724 52.037 0.017 0.000 0.671 103 A CB -0.439 18.567 19.000 0.010 0.000 0.794 103 A HN 0.929 nan 8.150 nan 0.000 0.459 104 A N -1.105 121.727 122.820 0.020 0.000 1.898 104 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 104 A C 1.932 179.529 177.584 0.022 0.000 1.183 104 A CA 1.529 53.577 52.037 0.018 0.000 0.622 104 A CB -0.217 18.794 19.000 0.018 0.000 0.824 104 A HN 0.458 nan 8.150 nan 0.000 0.444 105 Q N -1.002 118.815 119.800 0.028 0.000 2.319 105 Q HA 0.284 4.624 4.340 -0.000 0.000 0.202 105 Q C -0.134 175.891 176.000 0.042 0.000 0.896 105 Q CA -0.187 55.636 55.803 0.033 0.000 0.942 105 Q CB 0.166 28.925 28.738 0.035 0.000 1.083 105 Q HN 0.456 nan 8.270 nan 0.000 0.510 106 L N 2.189 123.435 121.223 0.039 0.000 2.565 106 L HA 0.208 4.548 4.340 -0.000 0.000 0.275 106 L C -0.187 176.706 176.870 0.038 0.000 1.137 106 L CA 0.611 55.478 54.840 0.045 0.000 0.915 106 L CB -0.302 41.772 42.059 0.026 0.000 1.232 106 L HN 0.198 nan 8.230 nan 0.000 0.473 107 T N 1.124 115.714 114.554 0.061 0.000 2.883 107 T HA 0.320 4.670 4.350 -0.000 0.000 0.296 107 T C 0.669 175.426 174.700 0.095 0.000 1.117 107 T CA -0.735 61.400 62.100 0.058 0.000 1.006 107 T CB 0.990 69.891 68.868 0.054 0.000 1.191 107 T HN 0.365 nan 8.240 nan 0.000 0.508 108 L N 0.737 122.014 121.223 0.089 0.000 2.083 108 L HA 0.078 4.418 4.340 -0.000 0.000 0.209 108 L C 2.505 179.480 176.870 0.176 0.000 1.083 108 L CA 2.093 57.019 54.840 0.143 0.000 0.752 108 L CB -0.842 41.294 42.059 0.129 0.000 0.899 108 L HN 0.970 nan 8.230 nan 0.000 0.433 109 E N -1.625 118.648 120.200 0.121 0.000 2.106 109 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 109 E C 2.292 178.946 176.600 0.089 0.000 0.984 109 E CA 1.270 57.730 56.400 0.100 0.000 0.806 109 E CB -0.217 29.526 29.700 0.071 0.000 0.750 109 E HN 0.667 nan 8.360 nan 0.000 0.458 110 C N -0.100 119.257 119.300 0.095 0.000 2.467 110 C HA -0.003 4.457 4.460 -0.000 0.000 0.279 110 C C 2.360 177.402 174.990 0.088 0.000 1.347 110 C CA 0.239 59.303 59.018 0.078 0.000 1.748 110 C CB -1.360 26.425 27.740 0.075 0.000 1.977 110 C HN 0.625 nan 8.230 nan 0.000 0.501 111 F N 1.977 121.909 119.950 -0.029 0.000 2.146 111 F HA -0.029 4.498 4.527 0.000 0.000 0.298 111 F C 2.285 178.025 175.800 -0.100 0.000 1.096 111 F CA 2.172 60.122 58.000 -0.082 0.000 1.275 111 F CB -0.529 38.392 39.000 -0.132 0.000 1.008 111 F HN 0.299 nan 8.300 nan 0.000 0.480 112 E N 0.129 120.291 120.200 -0.063 0.000 2.072 112 E HA -0.159 4.190 4.350 -0.000 0.000 0.191 112 E C 2.370 178.905 176.600 -0.108 0.000 0.985 112 E CA 0.936 57.279 56.400 -0.094 0.000 0.801 112 E CB -0.398 29.388 29.700 0.143 0.000 0.750 112 E HN 0.489 nan 8.360 nan 0.000 0.452 113 A N 0.944 123.734 122.820 -0.050 0.000 1.873 113 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 113 A C 2.402 179.943 177.584 -0.071 0.000 1.186 113 A CA 1.821 53.838 52.037 -0.034 0.000 0.616 113 A CB -0.900 18.101 19.000 0.002 0.000 0.823 113 A HN 0.154 nan 8.150 nan 0.000 0.442 114 T N 0.124 114.618 114.554 -0.100 0.000 2.720 114 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 114 T C 1.838 176.433 174.700 -0.175 0.000 1.037 114 T CA 1.605 63.641 62.100 -0.106 0.000 1.144 114 T CB -0.359 68.456 68.868 -0.088 0.000 0.864 114 T HN 0.308 nan 8.240 nan 0.000 0.444 115 L N 1.451 122.477 121.223 -0.329 0.000 2.027 115 L HA 0.135 4.475 4.340 -0.000 0.000 0.206 115 L C 2.619 179.344 176.870 -0.241 0.000 1.074 115 L CA 1.944 56.564 54.840 -0.366 0.000 0.745 115 L CB -1.173 40.520 42.059 -0.611 0.000 0.898 115 L HN 0.211 nan 8.230 nan 0.000 0.433 116 A N -0.426 122.288 122.820 -0.176 0.000 1.940 116 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 116 A C 2.198 179.746 177.584 -0.060 0.000 1.176 116 A CA 1.997 53.968 52.037 -0.110 0.000 0.631 116 A CB -1.057 17.912 19.000 -0.051 0.000 0.814 116 A HN 0.648 nan 8.150 nan 0.000 0.446 117 N N -0.531 118.155 118.700 -0.022 0.000 2.142 117 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 117 N C 1.530 177.116 175.510 0.127 0.000 1.023 117 N CA 1.375 54.476 53.050 0.084 0.000 0.852 117 N CB -0.316 38.220 38.487 0.082 0.000 0.998 117 N HN 0.295 nan 8.380 nan 0.000 0.424 118 L N 0.436 121.659 121.223 -0.001 0.000 2.083 118 L HA 0.013 4.352 4.340 -0.000 0.000 0.209 118 L C 1.825 178.687 176.870 -0.013 0.000 1.083 118 L CA 1.456 56.285 54.840 -0.020 0.000 0.752 118 L CB -0.525 41.486 42.059 -0.081 0.000 0.899 118 L HN 0.295 nan 8.230 nan 0.000 0.433 119 L N -1.098 120.070 121.223 -0.092 0.000 2.072 119 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 119 L C 2.201 179.052 176.870 -0.032 0.000 1.079 119 L CA 0.989 55.753 54.840 -0.126 0.000 0.752 119 L CB -0.757 41.131 42.059 -0.285 0.000 0.906 119 L HN 0.222 nan 8.230 nan 0.000 0.436 120 D N -0.799 119.595 120.400 -0.010 0.000 2.123 120 D HA -0.190 4.449 4.640 -0.000 0.000 0.196 120 D C 2.158 178.440 176.300 -0.031 0.000 0.992 120 D CA 1.296 55.277 54.000 -0.031 0.000 0.833 120 D CB -0.156 40.608 40.800 -0.062 0.000 0.954 120 D HN 0.383 nan 8.370 nan 0.000 0.455 121 H N -0.110 118.977 119.070 0.029 0.000 2.403 121 H HA 0.132 4.688 4.556 -0.001 0.000 0.298 121 H C 2.048 177.528 175.328 0.255 0.000 1.059 121 H CA 1.040 57.157 56.048 0.116 0.000 1.363 121 H CB 0.115 29.946 29.762 0.115 0.000 1.410 121 H HN 0.076 nan 8.280 nan 0.000 0.528 122 A N 1.464 124.431 122.820 0.245 0.000 1.908 122 A HA -0.198 4.121 4.320 -0.000 0.000 0.218 122 A C 2.206 179.889 177.584 0.164 0.000 1.181 122 A CA 1.778 53.920 52.037 0.175 0.000 0.627 122 A CB -0.388 18.646 19.000 0.057 0.000 0.818 122 A HN 0.450 nan 8.150 nan 0.000 0.445 123 E N -1.654 118.609 120.200 0.105 0.000 2.208 123 E HA -0.092 4.257 4.350 -0.000 0.000 0.193 123 E C 1.673 178.305 176.600 0.054 0.000 0.988 123 E CA 0.972 57.409 56.400 0.062 0.000 0.828 123 E CB -0.210 29.507 29.700 0.028 0.000 0.763 123 E HN 0.742 nan 8.360 nan 0.000 0.478 124 F N 0.022 119.919 119.950 -0.089 0.000 2.060 124 F HA -0.161 4.365 4.527 -0.001 0.000 0.295 124 F C 1.562 177.245 175.800 -0.195 0.000 1.120 124 F CA 1.481 59.351 58.000 -0.216 0.000 1.205 124 F CB -0.368 38.390 39.000 -0.403 0.000 0.986 124 F HN -0.019 nan 8.300 nan 0.000 0.470 125 W N 1.013 122.322 121.300 0.016 0.000 2.374 125 W HA -0.161 4.499 4.660 -0.001 0.000 0.288 125 W C 2.679 179.104 176.519 -0.157 0.000 1.218 125 W CA 1.371 58.658 57.345 -0.097 0.000 1.245 125 W CB -0.773 28.762 29.460 0.124 0.000 1.126 125 W HN 0.187 nan 8.180 nan 0.000 0.545 126 Q N 0.909 120.776 119.800 0.111 0.000 2.234 126 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 126 Q C 2.261 178.227 176.000 -0.057 0.000 0.980 126 Q CA 1.514 57.336 55.803 0.032 0.000 0.869 126 Q CB -0.143 28.618 28.738 0.038 0.000 0.912 126 Q HN 0.323 nan 8.270 nan 0.000 0.436 127 R N -0.607 119.800 120.500 -0.155 0.000 2.156 127 R HA 0.005 4.344 4.340 -0.000 0.000 0.207 127 R C 2.130 178.269 176.300 -0.268 0.000 1.040 127 R CA 0.399 56.378 56.100 -0.202 0.000 1.013 127 R CB 0.086 30.244 30.300 -0.236 0.000 0.931 127 R HN 0.311 nan 8.270 nan 0.000 0.465 128 L N 0.404 121.382 121.223 -0.408 0.000 2.127 128 L HA 0.018 4.358 4.340 -0.000 0.000 0.203 128 L C 1.557 178.321 176.870 -0.177 0.000 1.080 128 L CA 1.297 55.895 54.840 -0.404 0.000 0.768 128 L CB -0.209 41.410 42.059 -0.733 0.000 0.924 128 L HN 0.135 nan 8.230 nan 0.000 0.444 129 L N -0.161 121.008 121.223 -0.089 0.000 2.056 129 L HA 0.066 4.405 4.340 -0.000 0.000 0.207 129 L C -1.159 175.661 176.870 -0.083 0.000 1.078 129 L CA 0.748 55.554 54.840 -0.057 0.000 0.749 129 L CB -2.175 39.855 42.059 -0.048 0.000 0.901 129 L HN 0.179 nan 8.230 nan 0.000 0.433 130 P HA -0.105 nan 4.420 nan 0.000 0.266 130 P C 0.853 178.115 177.300 -0.063 0.000 1.186 130 P CA 0.456 63.517 63.100 -0.065 0.000 0.767 130 P CB 0.547 32.214 31.700 -0.056 0.000 0.820 131 C N 2.857 122.125 119.300 -0.053 0.000 2.602 131 C HA 0.310 4.770 4.460 -0.000 0.000 0.282 131 C C 1.198 176.165 174.990 -0.038 0.000 1.313 131 C CA 0.947 59.938 59.018 -0.046 0.000 1.699 131 C CB -1.304 26.412 27.740 -0.040 0.000 2.124 131 C HN 0.664 nan 8.230 nan 0.000 0.509 132 A N 2.114 124.915 122.820 -0.031 0.000 2.524 132 A HA 0.448 4.768 4.320 -0.000 0.000 0.250 132 A C 0.806 178.371 177.584 -0.031 0.000 1.078 132 A CA 0.411 52.432 52.037 -0.026 0.000 0.761 132 A CB 0.030 19.018 19.000 -0.020 0.000 1.012 132 A HN 0.758 nan 8.150 nan 0.000 0.500 133 S N 0.000 115.682 115.700 -0.029 0.000 2.498 133 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 133 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 133 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 133 S HN 0.000 nan 8.310 nan 0.000 0.517