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 3eea_1_A DATA FIRST_RESID 6 DATA SEQUENCE ERLSGLTDVD EVIKDLSRLL RKLVKTRWIA VYFFDXXRRD FAPARSTGLP DATA SEQUENCE ASFLPVFREM PLAPDKIPLL KSMLRKRQHL MLTDPGSSDL LTPKLRKLLR DATA SEQUENCE NLCVLAVPMV VRTQVIGAVF MARTRDNPPF SDAETAIIRD LVSHAALVVS DATA SEQUENCE HMQLF 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.574 176.600 -0.043 0.000 1.382 6 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 6 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 7 R N 1.097 121.571 120.500 -0.044 0.000 2.668 7 R HA 0.347 4.605 4.340 -0.137 0.000 0.279 7 R C 1.062 177.315 176.300 -0.078 0.000 0.976 7 R CA -0.540 55.527 56.100 -0.055 0.000 0.978 7 R CB 1.291 31.568 30.300 -0.039 0.000 1.133 7 R HN -0.004 nan 8.270 nan 0.000 0.484 8 L N 1.812 122.971 121.223 -0.108 0.000 2.083 8 L HA -0.188 4.070 4.340 -0.137 0.000 0.209 8 L C 2.146 178.945 176.870 -0.119 0.000 1.083 8 L CA 1.992 56.729 54.840 -0.172 0.000 0.752 8 L CB -0.669 41.244 42.059 -0.243 0.000 0.899 8 L HN 0.821 nan 8.230 nan 0.000 0.433 9 S N -1.368 114.291 115.700 -0.067 0.000 2.387 9 S HA -0.173 4.215 4.470 -0.137 0.000 0.230 9 S C 2.042 176.627 174.600 -0.025 0.000 1.035 9 S CA 1.110 59.291 58.200 -0.033 0.000 1.014 9 S CB -1.520 61.670 63.200 -0.016 0.000 0.836 9 S HN 0.467 nan 8.310 nan 0.000 0.466 10 G N 0.755 109.536 108.800 -0.031 0.000 2.598 10 G HA2 0.213 4.090 3.960 -0.137 0.000 0.215 10 G HA3 0.213 4.090 3.960 -0.137 0.000 0.215 10 G C 1.203 176.092 174.900 -0.019 0.000 1.131 10 G CA 0.433 45.522 45.100 -0.018 0.000 0.785 10 G HN 0.555 nan 8.290 nan 0.000 0.539 11 L N 0.585 121.784 121.223 -0.040 0.000 2.693 11 L HA 0.201 4.459 4.340 -0.137 0.000 0.235 11 L C 1.540 178.401 176.870 -0.015 0.000 1.127 11 L CA 0.762 55.580 54.840 -0.037 0.000 0.914 11 L CB 0.527 42.538 42.059 -0.080 0.000 1.193 11 L HN 0.226 nan 8.230 nan 0.000 0.502 12 T N -5.071 109.479 114.554 -0.008 0.000 3.415 12 T HA 0.131 4.399 4.350 -0.137 0.000 0.282 12 T C 0.039 174.767 174.700 0.047 0.000 1.007 12 T CA -0.494 61.629 62.100 0.038 0.000 0.958 12 T CB -0.105 68.792 68.868 0.049 0.000 1.171 12 T HN -0.114 nan 8.240 nan 0.000 0.500 13 D N 2.654 123.080 120.400 0.044 0.000 2.483 13 D HA 0.139 4.696 4.640 -0.137 0.000 0.220 13 D C 1.782 178.127 176.300 0.075 0.000 1.173 13 D CA -0.362 53.669 54.000 0.052 0.000 0.964 13 D CB 1.012 41.837 40.800 0.042 0.000 1.046 13 D HN 0.265 nan 8.370 nan 0.000 0.517 14 V N 1.396 121.361 119.914 0.085 0.000 2.490 14 V HA -0.189 3.849 4.120 -0.137 0.000 0.250 14 V C 1.836 178.038 176.094 0.180 0.000 1.061 14 V CA 1.707 64.082 62.300 0.126 0.000 1.064 14 V CB -0.523 31.349 31.823 0.081 0.000 0.670 14 V HN 0.305 nan 8.190 nan 0.000 0.461 15 D N 0.291 120.784 120.400 0.155 0.000 2.178 15 D HA -0.146 4.412 4.640 -0.137 0.000 0.202 15 D C 2.208 178.568 176.300 0.100 0.000 0.974 15 D CA 1.204 55.289 54.000 0.142 0.000 0.841 15 D CB -0.108 40.761 40.800 0.116 0.000 0.953 15 D HN 0.500 nan 8.370 nan 0.000 0.478 16 E N -0.101 120.148 120.200 0.082 0.000 2.106 16 E HA -0.092 4.176 4.350 -0.137 0.000 0.192 16 E C 2.391 179.033 176.600 0.069 0.000 0.984 16 E CA 0.388 56.826 56.400 0.064 0.000 0.806 16 E CB -0.140 29.590 29.700 0.051 0.000 0.750 16 E HN 0.249 nan 8.360 nan 0.000 0.458 17 V N 1.857 121.823 119.914 0.086 0.000 2.295 17 V HA -0.247 3.791 4.120 -0.137 0.000 0.246 17 V C 2.353 178.501 176.094 0.091 0.000 1.049 17 V CA 1.267 63.621 62.300 0.091 0.000 1.024 17 V CB -0.369 31.518 31.823 0.107 0.000 0.648 17 V HN 0.206 nan 8.190 nan 0.000 0.447 18 I N -0.188 120.449 120.570 0.110 0.000 2.315 18 I HA -0.160 3.928 4.170 -0.137 0.000 0.248 18 I C 2.387 178.530 176.117 0.044 0.000 1.117 18 I CA 1.435 62.782 61.300 0.078 0.000 1.404 18 I CB -1.210 36.834 38.000 0.073 0.000 1.071 18 I HN 0.363 nan 8.210 nan 0.000 0.419 19 K N 0.588 121.016 120.400 0.047 0.000 2.032 19 K HA -0.204 4.033 4.320 -0.137 0.000 0.209 19 K C 1.738 178.357 176.600 0.031 0.000 1.048 19 K CA 1.692 57.999 56.287 0.033 0.000 0.927 19 K CB -0.134 32.387 32.500 0.035 0.000 0.712 19 K HN 0.266 nan 8.250 nan 0.000 0.441 20 D N 0.923 121.346 120.400 0.039 0.000 2.117 20 D HA -0.146 4.412 4.640 -0.137 0.000 0.198 20 D C 1.872 178.192 176.300 0.033 0.000 0.982 20 D CA 0.691 54.712 54.000 0.036 0.000 0.828 20 D CB -0.281 40.544 40.800 0.041 0.000 0.967 20 D HN 0.014 nan 8.370 nan 0.000 0.464 21 L N 1.062 122.307 121.223 0.037 0.000 1.989 21 L HA -0.190 4.068 4.340 -0.137 0.000 0.211 21 L C 2.146 179.024 176.870 0.015 0.000 1.071 21 L CA 1.796 56.653 54.840 0.028 0.000 0.749 21 L CB -0.772 41.305 42.059 0.030 0.000 0.890 21 L HN -0.134 nan 8.230 nan 0.000 0.431 22 S N -0.407 115.301 115.700 0.014 0.000 2.370 22 S HA -0.236 4.152 4.470 -0.137 0.000 0.226 22 S C 2.037 176.646 174.600 0.015 0.000 1.033 22 S CA 1.541 59.747 58.200 0.010 0.000 1.011 22 S CB -0.510 62.693 63.200 0.005 0.000 0.852 22 S HN 0.523 nan 8.310 nan 0.000 0.457 23 R N 0.675 121.186 120.500 0.018 0.000 2.073 23 R HA -0.082 4.176 4.340 -0.137 0.000 0.234 23 R C 2.308 178.619 176.300 0.018 0.000 1.134 23 R CA 1.297 57.409 56.100 0.019 0.000 0.952 23 R CB -0.471 29.841 30.300 0.020 0.000 0.850 23 R HN 0.329 nan 8.270 nan 0.000 0.433 24 L N 1.179 122.412 121.223 0.018 0.000 2.046 24 L HA -0.108 4.150 4.340 -0.137 0.000 0.208 24 L C 2.119 178.995 176.870 0.010 0.000 1.077 24 L CA 1.581 56.430 54.840 0.016 0.000 0.747 24 L CB -0.445 41.626 42.059 0.021 0.000 0.896 24 L HN 0.265 nan 8.230 nan 0.000 0.432 25 L N -0.907 120.318 121.223 0.003 0.000 2.012 25 L HA -0.251 4.007 4.340 -0.137 0.000 0.210 25 L C 2.747 179.623 176.870 0.010 0.000 1.073 25 L CA 1.517 56.353 54.840 -0.006 0.000 0.748 25 L CB -0.544 41.502 42.059 -0.022 0.000 0.891 25 L HN 0.220 nan 8.230 nan 0.000 0.431 26 R N -0.013 120.499 120.500 0.019 0.000 2.120 26 R HA -0.148 4.110 4.340 -0.137 0.000 0.234 26 R C 2.252 178.567 176.300 0.025 0.000 1.123 26 R CA 1.141 57.258 56.100 0.029 0.000 0.975 26 R CB -0.139 30.181 30.300 0.034 0.000 0.866 26 R HN 0.370 nan 8.270 nan 0.000 0.446 27 K N 0.188 120.600 120.400 0.020 0.000 2.217 27 K HA -0.022 4.216 4.320 -0.137 0.000 0.202 27 K C 1.842 178.452 176.600 0.015 0.000 1.051 27 K CA 0.804 57.102 56.287 0.017 0.000 0.952 27 K CB 0.173 32.683 32.500 0.016 0.000 0.736 27 K HN 0.177 nan 8.250 nan 0.000 0.453 28 L N 0.253 121.485 121.223 0.015 0.000 2.354 28 L HA 0.079 4.337 4.340 -0.137 0.000 0.212 28 L C 0.140 177.021 176.870 0.020 0.000 1.091 28 L CA 0.115 54.963 54.840 0.013 0.000 0.828 28 L CB 0.756 42.819 42.059 0.006 0.000 0.973 28 L HN -0.162 nan 8.230 nan 0.000 0.461 29 V N 0.220 120.153 119.914 0.032 0.000 2.623 29 V HA 0.208 4.246 4.120 -0.137 0.000 0.304 29 V C -0.362 175.773 176.094 0.069 0.000 1.054 29 V CA -1.154 61.182 62.300 0.061 0.000 0.882 29 V CB 1.883 33.759 31.823 0.088 0.000 1.002 29 V HN 0.071 nan 8.190 nan 0.000 0.424 30 K N 3.274 123.702 120.400 0.046 0.000 2.436 30 K HA 0.442 4.680 4.320 -0.137 0.000 0.282 30 K C 0.216 176.834 176.600 0.031 0.000 1.044 30 K CA 0.189 56.485 56.287 0.015 0.000 1.028 30 K CB 0.581 33.064 32.500 -0.029 0.000 0.919 30 K HN 0.933 nan 8.250 nan 0.000 0.474 31 T N -1.023 113.550 114.554 0.032 0.000 2.894 31 T HA 0.274 4.541 4.350 -0.137 0.000 0.309 31 T C 0.595 175.286 174.700 -0.014 0.000 1.208 31 T CA -1.100 61.022 62.100 0.037 0.000 1.016 31 T CB 2.028 70.958 68.868 0.104 0.000 1.192 31 T HN 0.624 nan 8.240 nan 0.000 0.491 32 R N 0.865 121.309 120.500 -0.094 0.000 2.062 32 R HA 0.202 4.460 4.340 -0.137 0.000 0.226 32 R C 0.086 176.448 176.300 0.104 0.000 1.125 32 R CA 0.834 56.901 56.100 -0.056 0.000 0.966 32 R CB 0.199 30.398 30.300 -0.168 0.000 0.861 32 R HN 0.797 nan 8.270 nan 0.000 0.433 33 W N -1.131 120.188 121.300 0.032 0.000 3.005 33 W HA 0.506 5.099 4.660 -0.110 0.000 0.343 33 W C -1.757 174.766 176.519 0.008 0.000 1.243 33 W CA -1.075 56.269 57.345 -0.001 0.000 1.186 33 W CB 0.750 30.189 29.460 -0.034 0.000 1.453 33 W HN -0.278 nan 8.180 nan 0.000 0.575 34 I N 2.005 122.868 120.570 0.489 0.000 2.533 34 I HA 0.615 4.703 4.170 -0.137 0.000 0.290 34 I C -0.534 175.719 176.117 0.227 0.000 1.056 34 I CA -0.953 60.551 61.300 0.341 0.000 1.057 34 I CB 1.994 40.070 38.000 0.127 0.000 1.240 34 I HN 0.578 nan 8.210 nan 0.000 0.423 35 A N 6.129 129.127 122.820 0.297 0.000 2.335 35 A HA 0.797 5.034 4.320 -0.137 0.000 0.304 35 A C -1.004 176.760 177.584 0.300 0.000 1.118 35 A CA -0.505 51.585 52.037 0.088 0.000 0.757 35 A CB 1.399 20.485 19.000 0.143 0.000 1.188 35 A HN 0.410 nan 8.150 nan 0.000 0.460 36 V N 2.803 122.767 119.914 0.084 0.000 2.459 36 V HA 0.544 4.581 4.120 -0.137 0.000 0.295 36 V C -0.964 175.094 176.094 -0.060 0.000 1.029 36 V CA -0.384 61.955 62.300 0.064 0.000 0.874 36 V CB 1.013 32.777 31.823 -0.099 0.000 0.985 36 V HN 0.813 nan 8.190 nan 0.000 0.438 37 Y N 2.858 123.193 120.300 0.059 0.000 2.536 37 Y HA 0.703 5.153 4.550 -0.167 0.000 0.347 37 Y C -0.520 175.413 175.900 0.055 0.000 1.000 37 Y CA -0.791 57.377 58.100 0.114 0.000 1.051 37 Y CB 2.120 40.827 38.460 0.412 0.000 1.259 37 Y HN 0.472 nan 8.280 nan 0.000 0.468 38 F N 1.590 121.798 119.950 0.430 0.000 2.458 38 F HA 0.365 4.819 4.527 -0.120 0.000 0.330 38 F C -0.441 175.521 175.800 0.271 0.000 1.082 38 F CA -1.494 56.695 58.000 0.315 0.000 0.995 38 F CB 0.871 39.972 39.000 0.167 0.000 1.170 38 F HN 0.266 nan 8.300 nan 0.000 0.478 39 F N 3.359 123.421 119.950 0.186 0.000 2.424 39 F HA 0.310 4.754 4.527 -0.139 0.000 0.356 39 F C 0.207 175.935 175.800 -0.119 0.000 1.110 39 F CA -0.569 57.269 58.000 -0.272 0.000 1.161 39 F CB -0.050 38.712 39.000 -0.397 0.000 1.115 39 F HN 0.408 nan 8.300 nan 0.000 0.507 44 R N 0.616 120.908 120.500 -0.346 0.000 3.862 44 R HA -0.150 4.108 4.340 -0.137 0.000 0.398 44 R C -1.656 174.508 176.300 -0.227 0.000 1.110 44 R CA 1.529 57.467 56.100 -0.271 0.000 1.010 44 R CB -1.737 28.522 30.300 -0.068 0.000 1.613 44 R HN 0.485 nan 8.270 nan 0.000 0.530 45 D N -1.279 118.877 120.400 -0.407 0.000 2.664 45 D HA 0.324 4.882 4.640 -0.137 0.000 0.292 45 D C -0.683 175.489 176.300 -0.214 0.000 1.214 45 D CA -0.727 53.206 54.000 -0.111 0.000 0.932 45 D CB 0.180 40.992 40.800 0.019 0.000 1.420 45 D HN -0.024 nan 8.370 nan 0.000 0.471 46 F N 0.256 120.316 119.950 0.183 0.000 2.410 46 F HA 0.637 5.096 4.527 -0.112 0.000 0.349 46 F C 0.710 176.677 175.800 0.278 0.000 1.117 46 F CA -0.571 57.590 58.000 0.269 0.000 1.104 46 F CB 1.794 40.914 39.000 0.200 0.000 1.122 46 F HN 0.505 nan 8.300 nan 0.000 0.483 47 A N 5.539 128.615 122.820 0.428 0.000 2.305 47 A HA 0.723 4.961 4.320 -0.137 0.000 0.322 47 A C -2.645 175.090 177.584 0.251 0.000 1.187 47 A CA -1.953 50.259 52.037 0.293 0.000 0.825 47 A CB 0.399 19.488 19.000 0.148 0.000 1.164 47 A HN 0.384 nan 8.150 nan 0.000 0.498 48 P HA 0.274 nan 4.420 nan 0.000 0.271 48 P C 0.358 177.436 177.300 -0.370 0.000 1.220 48 P CA 0.420 63.065 63.100 -0.758 0.000 0.768 48 P CB 1.510 32.379 31.700 -1.384 0.000 0.848 49 A N 4.310 126.972 122.820 -0.263 0.000 2.011 49 A HA 0.265 4.503 4.320 -0.137 0.000 0.204 49 A C 0.806 178.403 177.584 0.021 0.000 1.520 49 A CA 0.731 52.687 52.037 -0.134 0.000 0.819 49 A CB 0.143 18.847 19.000 -0.493 0.000 1.087 49 A HN 0.516 nan 8.150 nan 0.000 0.526 50 R N -0.311 120.235 120.500 0.077 0.000 2.594 50 R HA 0.466 4.724 4.340 -0.137 0.000 0.265 50 R C -1.498 174.710 176.300 -0.154 0.000 1.070 50 R CA 0.294 56.431 56.100 0.061 0.000 0.909 50 R CB 1.625 31.922 30.300 -0.005 0.000 1.243 50 R HN 0.501 nan 8.270 nan 0.000 0.455 51 S N 0.993 116.457 115.700 -0.393 0.000 2.600 51 S HA 0.770 5.158 4.470 -0.137 0.000 0.300 51 S C -0.980 173.462 174.600 -0.262 0.000 1.087 51 S CA -0.577 57.267 58.200 -0.593 0.000 0.965 51 S CB 2.266 64.736 63.200 -1.216 0.000 1.089 51 S HN 0.519 nan 8.310 nan 0.000 0.496 52 T N 0.504 114.964 114.554 -0.157 0.000 2.991 52 T HA 0.685 4.952 4.350 -0.137 0.000 0.303 52 T C 0.724 175.442 174.700 0.029 0.000 1.015 52 T CA -0.098 61.974 62.100 -0.047 0.000 1.007 52 T CB 0.969 69.836 68.868 -0.002 0.000 1.034 52 T HN 1.908 nan 8.240 nan 0.000 0.446 53 G N 2.129 110.949 108.800 0.033 0.000 2.179 53 G HA2 -0.214 3.664 3.960 -0.137 0.000 0.260 53 G HA3 -0.214 3.664 3.960 -0.137 0.000 0.260 53 G C 0.073 175.040 174.900 0.111 0.000 0.977 53 G CA -0.272 44.889 45.100 0.103 0.000 0.641 53 G HN 0.705 nan 8.290 nan 0.000 0.533 54 L N 1.384 122.577 121.223 -0.050 0.000 2.439 54 L HA 0.342 4.599 4.340 -0.137 0.000 0.269 54 L C -1.312 175.571 176.870 0.022 0.000 1.179 54 L CA -1.734 53.014 54.840 -0.154 0.000 0.828 54 L CB 0.316 42.179 42.059 -0.327 0.000 1.106 54 L HN -0.051 nan 8.230 nan 0.000 0.467 55 P HA -0.001 nan 4.420 nan 0.000 0.265 55 P C 0.169 177.521 177.300 0.087 0.000 1.193 55 P CA -0.057 63.135 63.100 0.152 0.000 0.765 55 P CB 0.857 32.733 31.700 0.293 0.000 0.823 56 A N 3.175 126.009 122.820 0.023 0.000 1.948 56 A HA -0.230 4.007 4.320 -0.137 0.000 0.220 56 A C 2.163 179.713 177.584 -0.057 0.000 1.177 56 A CA 2.331 54.361 52.037 -0.012 0.000 0.636 56 A CB -1.597 17.393 19.000 -0.017 0.000 0.815 56 A HN 0.629 nan 8.150 nan 0.000 0.449 57 S N -1.307 114.306 115.700 -0.145 0.000 2.419 57 S HA -0.087 4.301 4.470 -0.137 0.000 0.233 57 S C 1.342 175.723 174.600 -0.365 0.000 1.016 57 S CA 1.302 59.322 58.200 -0.300 0.000 0.974 57 S CB -0.646 62.271 63.200 -0.471 0.000 0.786 57 S HN 0.394 nan 8.310 nan 0.000 0.492 58 F N 0.565 120.493 119.950 -0.037 0.000 2.765 58 F HA 0.431 4.884 4.527 -0.123 0.000 0.302 58 F C 1.657 177.438 175.800 -0.033 0.000 1.111 58 F CA -0.652 57.318 58.000 -0.050 0.000 1.359 58 F CB -0.335 38.606 39.000 -0.099 0.000 1.097 58 F HN 0.197 nan 8.300 nan 0.000 0.577 59 L N 1.636 122.919 121.223 0.101 0.000 2.046 59 L HA -0.061 4.196 4.340 -0.137 0.000 0.208 59 L C -0.580 176.364 176.870 0.123 0.000 1.077 59 L CA 2.142 57.042 54.840 0.101 0.000 0.747 59 L CB -1.633 40.454 42.059 0.047 0.000 0.896 59 L HN -0.098 nan 8.230 nan 0.000 0.432 60 P HA -0.108 nan 4.420 nan 0.000 0.218 60 P C 2.067 179.401 177.300 0.056 0.000 1.149 60 P CA 1.171 64.297 63.100 0.044 0.000 0.817 60 P CB -0.010 31.697 31.700 0.011 0.000 0.785 61 V N -0.459 119.514 119.914 0.098 0.000 2.261 61 V HA -0.247 3.791 4.120 -0.137 0.000 0.246 61 V C 2.241 178.396 176.094 0.102 0.000 1.047 61 V CA 1.839 64.207 62.300 0.114 0.000 1.015 61 V CB -1.433 30.514 31.823 0.207 0.000 0.642 61 V HN 0.003 nan 8.190 nan 0.000 0.446 62 F N 1.626 121.572 119.950 -0.007 0.000 2.091 62 F HA -0.233 4.215 4.527 -0.131 0.000 0.299 62 F C 2.599 178.375 175.800 -0.040 0.000 1.103 62 F CA 1.904 59.873 58.000 -0.051 0.000 1.228 62 F CB -0.372 38.548 39.000 -0.132 0.000 0.984 62 F HN -0.027 nan 8.300 nan 0.000 0.477 63 R N 0.261 120.649 120.500 -0.186 0.000 2.189 63 R HA -0.121 4.137 4.340 -0.137 0.000 0.223 63 R C 1.895 178.066 176.300 -0.216 0.000 1.092 63 R CA 1.469 57.399 56.100 -0.284 0.000 0.989 63 R CB -0.555 29.711 30.300 -0.058 0.000 0.876 63 R HN 0.638 nan 8.270 nan 0.000 0.457 64 E N -0.186 119.940 120.200 -0.124 0.000 2.476 64 E HA 0.038 4.306 4.350 -0.137 0.000 0.199 64 E C 0.656 177.224 176.600 -0.054 0.000 1.021 64 E CA -0.082 56.275 56.400 -0.072 0.000 0.907 64 E CB 0.286 29.968 29.700 -0.030 0.000 0.974 64 E HN 0.054 nan 8.360 nan 0.000 0.489 65 M N 3.483 123.046 119.600 -0.062 0.000 2.152 65 M HA 0.352 4.750 4.480 -0.137 0.000 0.354 65 M C -2.538 173.786 176.300 0.040 0.000 1.173 65 M CA -2.445 52.852 55.300 -0.004 0.000 1.110 65 M CB 1.120 33.730 32.600 0.018 0.000 1.366 65 M HN -0.163 nan 8.290 nan 0.000 0.415 66 P HA 0.165 nan 4.420 nan 0.000 0.272 66 P C -1.377 175.974 177.300 0.085 0.000 1.230 66 P CA -0.163 62.998 63.100 0.103 0.000 0.788 66 P CB 0.849 32.590 31.700 0.068 0.000 0.949 67 L N 1.219 122.509 121.223 0.111 0.000 2.294 67 L HA 0.550 4.808 4.340 -0.137 0.000 0.283 67 L C 0.335 177.319 176.870 0.190 0.000 1.015 67 L CA -0.882 53.988 54.840 0.050 0.000 0.831 67 L CB 1.529 43.490 42.059 -0.164 0.000 1.217 67 L HN 0.370 nan 8.230 nan 0.000 0.420 68 A N 5.004 127.900 122.820 0.127 0.000 2.249 68 A HA 0.598 4.836 4.320 -0.137 0.000 0.314 68 A C -1.868 175.807 177.584 0.152 0.000 1.290 68 A CA -1.493 50.634 52.037 0.149 0.000 0.893 68 A CB 0.715 19.765 19.000 0.083 0.000 1.165 68 A HN 0.512 nan 8.150 nan 0.000 0.530 69 P HA -0.164 nan 4.420 nan 0.000 0.217 69 P C 0.513 177.878 177.300 0.108 0.000 1.148 69 P CA 1.224 64.435 63.100 0.184 0.000 0.828 69 P CB 0.255 32.103 31.700 0.246 0.000 0.783 70 D N -0.925 119.534 120.400 0.099 0.000 2.310 70 D HA -0.091 4.467 4.640 -0.137 0.000 0.212 70 D C 1.534 177.862 176.300 0.046 0.000 0.965 70 D CA 0.941 54.980 54.000 0.064 0.000 0.879 70 D CB -0.052 40.782 40.800 0.057 0.000 0.921 70 D HN 0.277 nan 8.370 nan 0.000 0.510 71 K N -0.257 120.171 120.400 0.047 0.000 2.367 71 K HA 0.232 4.470 4.320 -0.137 0.000 0.195 71 K C 0.619 177.232 176.600 0.021 0.000 1.060 71 K CA 0.099 56.404 56.287 0.030 0.000 1.022 71 K CB 1.797 34.313 32.500 0.027 0.000 0.894 71 K HN 0.128 nan 8.250 nan 0.000 0.540 72 I N 2.658 123.244 120.570 0.026 0.000 2.495 72 I HA 0.157 4.245 4.170 -0.137 0.000 0.277 72 I C -2.101 174.024 176.117 0.014 0.000 1.045 72 I CA -2.104 59.201 61.300 0.007 0.000 1.135 72 I CB 1.955 39.946 38.000 -0.016 0.000 1.241 72 I HN -0.255 nan 8.210 nan 0.000 0.469 73 P HA -0.203 nan 4.420 nan 0.000 0.216 73 P C 1.827 179.131 177.300 0.007 0.000 1.150 73 P CA 1.002 64.108 63.100 0.011 0.000 0.843 73 P CB 0.391 32.094 31.700 0.005 0.000 0.787 74 L N -1.318 119.905 121.223 -0.001 0.000 2.081 74 L HA -0.177 4.081 4.340 -0.137 0.000 0.212 74 L C 2.124 178.996 176.870 0.003 0.000 1.080 74 L CA 1.792 56.632 54.840 -0.001 0.000 0.754 74 L CB -1.210 40.848 42.059 -0.001 0.000 0.893 74 L HN -0.098 nan 8.230 nan 0.000 0.433 75 L N -0.638 120.587 121.223 0.004 0.000 2.131 75 L HA -0.138 4.120 4.340 -0.137 0.000 0.206 75 L C 2.495 179.394 176.870 0.048 0.000 1.087 75 L CA 1.678 56.520 54.840 0.005 0.000 0.767 75 L CB -0.713 41.346 42.059 -0.001 0.000 0.917 75 L HN 0.300 nan 8.230 nan 0.000 0.441 76 K N -1.268 119.165 120.400 0.055 0.000 2.057 76 K HA -0.137 4.101 4.320 -0.137 0.000 0.207 76 K C 2.075 178.691 176.600 0.026 0.000 1.049 76 K CA 1.573 57.895 56.287 0.058 0.000 0.931 76 K CB -0.006 32.524 32.500 0.050 0.000 0.714 76 K HN 0.277 nan 8.250 nan 0.000 0.440 77 S N 1.008 116.714 115.700 0.010 0.000 2.356 77 S HA -0.175 4.213 4.470 -0.137 0.000 0.223 77 S C 1.782 176.371 174.600 -0.019 0.000 1.032 77 S CA 1.511 59.706 58.200 -0.008 0.000 1.005 77 S CB -0.230 62.961 63.200 -0.015 0.000 0.867 77 S HN 0.381 nan 8.310 nan 0.000 0.449 78 M N 0.792 120.379 119.600 -0.021 0.000 2.080 78 M HA -0.165 4.233 4.480 -0.137 0.000 0.260 78 M C 2.160 178.443 176.300 -0.030 0.000 1.068 78 M CA 1.610 56.887 55.300 -0.038 0.000 1.109 78 M CB -0.298 32.268 32.600 -0.057 0.000 1.342 78 M HN 0.342 nan 8.290 nan 0.000 0.405 79 L N 0.620 121.839 121.223 -0.007 0.000 2.017 79 L HA -0.206 4.052 4.340 -0.137 0.000 0.208 79 L C 2.532 179.376 176.870 -0.042 0.000 1.073 79 L CA 1.800 56.626 54.840 -0.025 0.000 0.745 79 L CB -0.659 41.397 42.059 -0.005 0.000 0.894 79 L HN 0.240 nan 8.230 nan 0.000 0.432 80 R N -0.007 120.480 120.500 -0.021 0.000 2.081 80 R HA -0.123 4.135 4.340 -0.137 0.000 0.235 80 R C 2.178 178.465 176.300 -0.023 0.000 1.131 80 R CA 1.601 57.690 56.100 -0.019 0.000 0.960 80 R CB -0.415 29.881 30.300 -0.007 0.000 0.856 80 R HN 0.441 nan 8.270 nan 0.000 0.436 81 K N -0.140 120.245 120.400 -0.026 0.000 2.361 81 K HA 0.055 4.293 4.320 -0.137 0.000 0.196 81 K C 0.114 176.697 176.600 -0.028 0.000 1.039 81 K CA -0.106 56.164 56.287 -0.028 0.000 1.001 81 K CB 0.240 32.718 32.500 -0.037 0.000 0.795 81 K HN -0.123 nan 8.250 nan 0.000 0.495 82 R N 1.315 121.796 120.500 -0.031 0.000 3.525 82 R HA -0.171 4.087 4.340 -0.137 0.000 0.276 82 R C -1.125 175.163 176.300 -0.020 0.000 1.116 82 R CA 0.720 56.803 56.100 -0.028 0.000 0.745 82 R CB -2.030 28.257 30.300 -0.022 0.000 1.185 82 R HN 0.358 nan 8.270 nan 0.000 0.454 83 Q N -0.418 119.365 119.800 -0.028 0.000 2.456 83 Q HA 0.311 4.569 4.340 -0.137 0.000 0.283 83 Q C -0.371 175.610 176.000 -0.030 0.000 1.084 83 Q CA -1.181 54.611 55.803 -0.018 0.000 0.801 83 Q CB 1.900 30.605 28.738 -0.055 0.000 1.434 83 Q HN 0.432 nan 8.270 nan 0.000 0.419 84 H N 0.974 120.000 119.070 -0.074 0.000 2.690 84 H HA 0.451 4.919 4.556 -0.147 0.000 0.365 84 H C -1.113 174.177 175.328 -0.063 0.000 1.142 84 H CA 0.096 56.090 56.048 -0.090 0.000 1.417 84 H CB 0.635 30.335 29.762 -0.104 0.000 1.446 84 H HN 0.424 nan 8.280 nan 0.000 0.599 85 L N 2.964 124.137 121.223 -0.084 0.000 2.409 85 L HA 0.425 4.683 4.340 -0.137 0.000 0.262 85 L C -0.310 176.569 176.870 0.014 0.000 0.992 85 L CA -0.828 53.947 54.840 -0.109 0.000 0.817 85 L CB 2.504 44.524 42.059 -0.065 0.000 1.350 85 L HN 0.599 nan 8.230 nan 0.000 0.411 86 M N 3.136 122.748 119.600 0.021 0.000 2.326 86 M HA 0.541 4.939 4.480 -0.137 0.000 0.306 86 M C -1.908 174.421 176.300 0.047 0.000 1.054 86 M CA -0.500 54.841 55.300 0.069 0.000 0.922 86 M CB 1.879 34.548 32.600 0.116 0.000 1.632 86 M HN 0.470 nan 8.290 nan 0.000 0.436 87 L N 4.593 125.848 121.223 0.054 0.000 2.280 87 L HA 0.401 4.658 4.340 -0.137 0.000 0.287 87 L C 1.051 177.941 176.870 0.034 0.000 1.023 87 L CA -0.411 54.449 54.840 0.033 0.000 0.819 87 L CB 1.741 43.815 42.059 0.026 0.000 1.212 87 L HN 0.893 nan 8.230 nan 0.000 0.420 88 T N -2.855 111.711 114.554 0.020 0.000 3.081 88 T HA 0.039 4.307 4.350 -0.137 0.000 0.250 88 T C 0.428 175.125 174.700 -0.006 0.000 1.100 88 T CA 0.112 62.216 62.100 0.007 0.000 1.038 88 T CB 0.094 68.963 68.868 0.002 0.000 0.962 88 T HN 0.391 nan 8.240 nan 0.000 0.516 89 D N 1.296 121.695 120.400 -0.002 0.000 2.621 89 D HA 0.346 4.904 4.640 -0.137 0.000 0.274 89 D C -2.298 174.000 176.300 -0.002 0.000 1.215 89 D CA -2.105 51.892 54.000 -0.005 0.000 0.810 89 D CB 1.447 42.243 40.800 -0.006 0.000 1.248 89 D HN -0.018 nan 8.370 nan 0.000 0.517 90 P HA 0.002 nan 4.420 nan 0.000 0.217 90 P C 1.611 178.910 177.300 -0.001 0.000 1.150 90 P CA 0.938 64.038 63.100 0.000 0.000 0.832 90 P CB 0.281 31.983 31.700 0.003 0.000 0.787 91 G N 0.429 109.229 108.800 -0.001 0.000 2.547 91 G HA2 -0.302 3.576 3.960 -0.137 0.000 0.221 91 G HA3 -0.302 3.576 3.960 -0.137 0.000 0.221 91 G C 1.353 176.253 174.900 0.001 0.000 1.140 91 G CA 1.604 46.705 45.100 0.001 0.000 0.760 91 G HN 0.471 nan 8.290 nan 0.000 0.583 92 S N -1.188 114.512 115.700 -0.001 0.000 2.583 92 S HA 0.476 4.864 4.470 -0.137 0.000 0.239 92 S C 0.506 175.105 174.600 -0.001 0.000 0.966 92 S CA 0.229 58.428 58.200 -0.001 0.000 0.973 92 S CB 0.547 63.746 63.200 -0.001 0.000 0.794 92 S HN 0.246 nan 8.310 nan 0.000 0.463 93 S N 2.045 117.743 115.700 -0.002 0.000 2.457 93 S HA 0.262 4.649 4.470 -0.137 0.000 0.289 93 S C 0.745 175.343 174.600 -0.003 0.000 1.163 93 S CA -0.469 57.729 58.200 -0.003 0.000 1.078 93 S CB 0.800 63.998 63.200 -0.003 0.000 0.987 93 S HN 0.529 nan 8.310 nan 0.000 0.482 94 D N 4.561 124.960 120.400 -0.003 0.000 2.348 94 D HA -0.073 4.485 4.640 -0.137 0.000 0.216 94 D C 1.268 177.566 176.300 -0.003 0.000 0.970 94 D CA 0.735 54.734 54.000 -0.002 0.000 0.889 94 D CB -0.176 40.623 40.800 -0.001 0.000 0.912 94 D HN 0.581 nan 8.370 nan 0.000 0.524 95 L N -0.690 120.530 121.223 -0.004 0.000 2.610 95 L HA 0.136 4.394 4.340 -0.137 0.000 0.232 95 L C 0.049 176.913 176.870 -0.009 0.000 1.149 95 L CA 0.048 54.885 54.840 -0.005 0.000 0.872 95 L CB -0.302 41.754 42.059 -0.006 0.000 0.992 95 L HN 0.140 nan 8.230 nan 0.000 0.447 96 L N -1.140 120.076 121.223 -0.011 0.000 2.303 96 L HA 0.403 4.661 4.340 -0.137 0.000 0.266 96 L C 0.588 177.451 176.870 -0.013 0.000 1.011 96 L CA -0.266 54.563 54.840 -0.018 0.000 0.818 96 L CB 1.426 43.472 42.059 -0.021 0.000 1.326 96 L HN -0.245 nan 8.230 nan 0.000 0.435 97 T N 2.644 117.188 114.554 -0.016 0.000 2.932 97 T HA 0.084 4.352 4.350 -0.137 0.000 0.312 97 T C -1.600 173.097 174.700 -0.006 0.000 1.071 97 T CA -0.541 61.553 62.100 -0.010 0.000 1.128 97 T CB 0.850 69.710 68.868 -0.013 0.000 0.984 97 T HN 0.410 nan 8.240 nan 0.000 0.549 98 P HA -0.140 nan 4.420 nan 0.000 0.215 98 P C 1.502 178.805 177.300 0.005 0.000 1.157 98 P CA 1.159 64.261 63.100 0.003 0.000 0.874 98 P CB 0.133 31.836 31.700 0.006 0.000 0.790 99 K N -0.187 120.216 120.400 0.005 0.000 2.044 99 K HA -0.173 4.065 4.320 -0.137 0.000 0.210 99 K C 1.985 178.585 176.600 -0.001 0.000 1.049 99 K CA 1.547 57.840 56.287 0.009 0.000 0.927 99 K CB -0.756 31.750 32.500 0.010 0.000 0.713 99 K HN 0.062 nan 8.250 nan 0.000 0.443 100 L N 0.231 121.446 121.223 -0.014 0.000 2.131 100 L HA -0.053 4.205 4.340 -0.137 0.000 0.206 100 L C 2.626 179.485 176.870 -0.018 0.000 1.087 100 L CA 0.885 55.708 54.840 -0.028 0.000 0.767 100 L CB -0.298 41.732 42.059 -0.048 0.000 0.917 100 L HN 0.166 nan 8.230 nan 0.000 0.441 101 R N 0.231 120.725 120.500 -0.010 0.000 2.117 101 R HA -0.195 4.063 4.340 -0.137 0.000 0.243 101 R C 2.262 178.563 176.300 0.001 0.000 1.143 101 R CA 1.437 57.535 56.100 -0.004 0.000 0.968 101 R CB -0.224 30.076 30.300 -0.001 0.000 0.863 101 R HN 0.374 nan 8.270 nan 0.000 0.444 102 K N 0.027 120.430 120.400 0.006 0.000 2.044 102 K HA -0.072 4.165 4.320 -0.137 0.000 0.204 102 K C 2.005 178.611 176.600 0.009 0.000 1.049 102 K CA 0.802 57.098 56.287 0.015 0.000 0.945 102 K CB -0.107 32.409 32.500 0.027 0.000 0.724 102 K HN -0.019 nan 8.250 nan 0.000 0.440 103 L N 0.928 122.145 121.223 -0.011 0.000 2.079 103 L HA -0.150 4.107 4.340 -0.137 0.000 0.210 103 L C 1.864 178.694 176.870 -0.066 0.000 1.081 103 L CA 1.689 56.486 54.840 -0.071 0.000 0.752 103 L CB -0.442 41.549 42.059 -0.114 0.000 0.896 103 L HN 0.156 nan 8.230 nan 0.000 0.433 104 L N -0.699 120.515 121.223 -0.015 0.000 2.700 104 L HA 0.142 4.400 4.340 -0.137 0.000 0.234 104 L C 2.211 179.088 176.870 0.012 0.000 1.156 104 L CA -0.152 54.702 54.840 0.023 0.000 0.946 104 L CB -0.350 41.731 42.059 0.036 0.000 1.216 104 L HN 0.282 nan 8.230 nan 0.000 0.493 105 R N 0.186 120.690 120.500 0.007 0.000 2.120 105 R HA -0.160 4.098 4.340 -0.137 0.000 0.234 105 R C 0.777 177.078 176.300 0.002 0.000 1.123 105 R CA 1.843 57.946 56.100 0.006 0.000 0.975 105 R CB -0.546 29.760 30.300 0.011 0.000 0.866 105 R HN 0.437 nan 8.270 nan 0.000 0.446 106 N N 0.187 118.890 118.700 0.005 0.000 2.314 106 N HA 0.198 4.855 4.740 -0.137 0.000 0.200 106 N C -0.622 174.872 175.510 -0.027 0.000 1.135 106 N CA -0.245 52.803 53.050 -0.004 0.000 0.835 106 N CB 0.326 38.819 38.487 0.010 0.000 0.989 106 N HN 0.118 nan 8.380 nan 0.000 0.478 107 L N -0.028 121.175 121.223 -0.032 0.000 2.354 107 L HA 0.446 4.704 4.340 -0.137 0.000 0.269 107 L C -0.525 176.306 176.870 -0.064 0.000 1.005 107 L CA -1.047 53.750 54.840 -0.072 0.000 0.819 107 L CB 2.177 44.185 42.059 -0.084 0.000 1.311 107 L HN 0.008 nan 8.230 nan 0.000 0.423 108 C N 3.274 122.520 119.300 -0.089 0.000 2.347 108 C HA 0.708 5.086 4.460 -0.137 0.000 0.353 108 C C -0.036 174.978 174.990 0.040 0.000 1.273 108 C CA -0.296 58.701 59.018 -0.035 0.000 1.861 108 C CB 0.167 27.846 27.740 -0.101 0.000 2.420 108 C HN 0.529 nan 8.230 nan 0.000 0.542 109 V N 7.698 127.658 119.914 0.078 0.000 2.444 109 V HA 0.442 4.480 4.120 -0.137 0.000 0.294 109 V C -0.295 175.864 176.094 0.109 0.000 1.022 109 V CA -0.507 61.841 62.300 0.080 0.000 0.850 109 V CB 1.339 33.193 31.823 0.052 0.000 0.992 109 V HN 0.815 nan 8.190 nan 0.000 0.426 110 L N 4.901 126.138 121.223 0.024 0.000 2.282 110 L HA 0.886 5.144 4.340 -0.137 0.000 0.288 110 L C 0.239 177.086 176.870 -0.039 0.000 1.033 110 L CA -0.089 54.700 54.840 -0.086 0.000 0.807 110 L CB 1.262 43.039 42.059 -0.470 0.000 1.209 110 L HN 0.754 nan 8.230 nan 0.000 0.423 111 A N 5.581 128.403 122.820 0.003 0.000 2.267 111 A HA 0.713 4.951 4.320 -0.137 0.000 0.315 111 A C -1.166 176.300 177.584 -0.196 0.000 1.297 111 A CA -0.501 51.471 52.037 -0.109 0.000 0.865 111 A CB 0.835 19.889 19.000 0.089 0.000 1.165 111 A HN 0.506 nan 8.150 nan 0.000 0.513 112 V N 5.776 125.491 119.914 -0.331 0.000 2.378 112 V HA 0.403 4.441 4.120 -0.137 0.000 0.288 112 V C -2.288 173.659 176.094 -0.245 0.000 1.016 112 V CA -1.648 60.522 62.300 -0.218 0.000 0.840 112 V CB 1.660 33.354 31.823 -0.215 0.000 0.994 112 V HN 0.809 nan 8.190 nan 0.000 0.431 113 P HA 0.281 nan 4.420 nan 0.000 0.275 113 P C -0.624 176.644 177.300 -0.053 0.000 1.227 113 P CA -0.397 62.640 63.100 -0.105 0.000 0.781 113 P CB 0.753 32.420 31.700 -0.054 0.000 0.906 114 M N 2.330 121.934 119.600 0.008 0.000 2.135 114 M HA 0.237 4.635 4.480 -0.137 0.000 0.345 114 M C -0.442 175.886 176.300 0.046 0.000 1.340 114 M CA -0.256 55.069 55.300 0.043 0.000 1.162 114 M CB 0.399 33.072 32.600 0.122 0.000 1.570 114 M HN 0.030 nan 8.290 nan 0.000 0.454 115 V N 4.643 124.566 119.914 0.016 0.000 2.495 115 V HA 0.520 4.557 4.120 -0.137 0.000 0.298 115 V C -0.315 175.784 176.094 0.007 0.000 1.031 115 V CA -0.771 61.534 62.300 0.009 0.000 0.871 115 V CB 2.207 34.028 31.823 -0.003 0.000 0.988 115 V HN 0.531 nan 8.190 nan 0.000 0.432 116 V N 6.096 126.015 119.914 0.007 0.000 2.409 116 V HA 0.573 4.611 4.120 -0.137 0.000 0.290 116 V C 0.597 176.693 176.094 0.003 0.000 1.017 116 V CA -0.445 61.854 62.300 -0.001 0.000 0.841 116 V CB 0.926 32.741 31.823 -0.013 0.000 1.003 116 V HN 0.946 nan 8.190 nan 0.000 0.426 117 R N 2.197 122.701 120.500 0.005 0.000 3.950 117 R HA -0.288 3.970 4.340 -0.137 0.000 0.351 117 R C 1.674 177.976 176.300 0.004 0.000 0.245 117 R CA 2.245 58.350 56.100 0.008 0.000 1.155 117 R CB -1.481 28.826 30.300 0.011 0.000 0.980 117 R HN 0.880 nan 8.270 nan 0.000 0.569 118 T N -0.864 113.691 114.554 0.003 0.000 3.069 118 T HA 0.187 4.455 4.350 -0.137 0.000 0.252 118 T C 0.236 174.932 174.700 -0.007 0.000 1.053 118 T CA -0.030 62.069 62.100 -0.001 0.000 0.964 118 T CB 0.439 69.306 68.868 -0.001 0.000 1.005 118 T HN 0.144 nan 8.240 nan 0.000 0.532 119 Q N 1.353 121.151 119.800 -0.003 0.000 2.274 119 Q HA 0.534 4.791 4.340 -0.137 0.000 0.260 119 Q C -0.923 175.072 176.000 -0.008 0.000 0.974 119 Q CA -0.587 55.213 55.803 -0.006 0.000 0.876 119 Q CB 2.478 31.221 28.738 0.009 0.000 1.297 119 Q HN 0.166 nan 8.270 nan 0.000 0.446 120 V N 4.620 124.509 119.914 -0.042 0.000 2.406 120 V HA 0.198 4.236 4.120 -0.137 0.000 0.272 120 V C 1.236 177.334 176.094 0.007 0.000 1.043 120 V CA -0.068 62.208 62.300 -0.041 0.000 0.915 120 V CB 0.498 32.249 31.823 -0.121 0.000 0.988 120 V HN 0.762 nan 8.190 nan 0.000 0.466 121 I N 1.786 122.424 120.570 0.114 0.000 4.018 121 I HA 0.751 4.839 4.170 -0.137 0.000 0.337 121 I C 0.672 177.015 176.117 0.378 0.000 1.327 121 I CA 0.201 61.625 61.300 0.206 0.000 1.100 121 I CB 0.487 38.569 38.000 0.138 0.000 1.025 121 I HN 0.651 nan 8.210 nan 0.000 0.396 122 G N 0.994 110.042 108.800 0.414 0.000 2.321 122 G HA2 0.653 4.531 3.960 -0.137 0.000 0.296 122 G HA3 0.653 4.531 3.960 -0.137 0.000 0.296 122 G C -2.135 173.009 174.900 0.405 0.000 1.287 122 G CA -0.172 45.267 45.100 0.565 0.000 0.846 122 G HN 0.502 nan 8.290 nan 0.000 0.508 123 A N -1.240 121.725 122.820 0.240 0.000 2.574 123 A HA 0.807 5.045 4.320 -0.137 0.000 0.297 123 A C -1.375 176.054 177.584 -0.259 0.000 1.062 123 A CA -0.489 51.434 52.037 -0.191 0.000 0.686 123 A CB 1.972 20.599 19.000 -0.621 0.000 1.285 123 A HN 1.704 nan 8.150 nan 0.000 0.403 124 V N 1.907 121.560 119.914 -0.434 0.000 2.409 124 V HA 0.558 4.596 4.120 -0.137 0.000 0.291 124 V C -1.218 174.595 176.094 -0.468 0.000 1.020 124 V CA -0.229 61.906 62.300 -0.274 0.000 0.848 124 V CB 0.839 32.568 31.823 -0.156 0.000 0.990 124 V HN 0.668 nan 8.190 nan 0.000 0.430 125 F N 4.653 124.669 119.950 0.110 0.000 2.436 125 F HA 0.735 5.123 4.527 -0.233 0.000 0.340 125 F C 0.250 176.106 175.800 0.095 0.000 1.113 125 F CA -0.587 57.476 58.000 0.105 0.000 1.022 125 F CB 1.710 40.858 39.000 0.246 0.000 1.128 125 F HN 0.230 nan 8.300 nan 0.000 0.466 126 M N 2.937 122.565 119.600 0.046 0.000 2.395 126 M HA 0.770 5.168 4.480 -0.137 0.000 0.307 126 M C -0.930 175.232 176.300 -0.231 0.000 1.091 126 M CA -0.701 54.517 55.300 -0.138 0.000 0.919 126 M CB 2.484 34.878 32.600 -0.344 0.000 1.662 126 M HN 0.693 nan 8.290 nan 0.000 0.440 127 A N 3.051 125.598 122.820 -0.455 0.000 2.414 127 A HA 0.975 5.213 4.320 -0.137 0.000 0.306 127 A C -1.098 176.260 177.584 -0.377 0.000 1.054 127 A CA -0.804 50.862 52.037 -0.618 0.000 0.724 127 A CB 1.705 19.629 19.000 -1.793 0.000 1.267 127 A HN 0.960 nan 8.150 nan 0.000 0.418 128 R N -0.095 120.231 120.500 -0.290 0.000 2.799 128 R HA 0.746 5.004 4.340 -0.137 0.000 0.270 128 R C -0.572 175.584 176.300 -0.240 0.000 1.010 128 R CA -0.377 55.544 56.100 -0.299 0.000 0.916 128 R CB 0.788 30.888 30.300 -0.334 0.000 1.228 128 R HN 0.691 nan 8.270 nan 0.000 0.469 129 T N -0.878 113.571 114.554 -0.175 0.000 2.926 129 T HA 0.178 4.445 4.350 -0.137 0.000 0.307 129 T C 0.912 175.537 174.700 -0.124 0.000 1.059 129 T CA -0.673 61.357 62.100 -0.117 0.000 1.122 129 T CB 0.974 69.799 68.868 -0.071 0.000 0.972 129 T HN 0.618 nan 8.240 nan 0.000 0.545 130 R N 0.922 121.367 120.500 -0.091 0.000 2.316 130 R HA -0.036 4.222 4.340 -0.137 0.000 0.202 130 R C 1.458 177.713 176.300 -0.076 0.000 1.029 130 R CA 1.011 57.061 56.100 -0.084 0.000 1.018 130 R CB -0.157 30.111 30.300 -0.055 0.000 0.888 130 R HN 0.805 nan 8.270 nan 0.000 0.471 131 D N -0.423 119.936 120.400 -0.069 0.000 2.347 131 D HA -0.065 4.493 4.640 -0.137 0.000 0.215 131 D C 0.198 176.453 176.300 -0.075 0.000 0.976 131 D CA 0.310 54.274 54.000 -0.059 0.000 0.884 131 D CB -0.180 40.594 40.800 -0.044 0.000 0.915 131 D HN -0.024 nan 8.370 nan 0.000 0.526 132 N N 1.618 120.255 118.700 -0.105 0.000 2.493 132 N HA 0.249 4.907 4.740 -0.137 0.000 0.275 132 N C -2.416 173.006 175.510 -0.147 0.000 1.186 132 N CA -1.085 51.887 53.050 -0.129 0.000 0.978 132 N CB 0.728 39.111 38.487 -0.173 0.000 1.184 132 N HN -0.012 nan 8.380 nan 0.000 0.487 133 P HA 0.162 nan 4.420 nan 0.000 0.269 133 P C -2.269 174.907 177.300 -0.207 0.000 1.209 133 P CA -0.666 62.353 63.100 -0.135 0.000 0.776 133 P CB -0.252 31.384 31.700 -0.107 0.000 0.876 134 P HA 0.026 nan 4.420 nan 0.000 0.270 134 P C -0.413 176.775 177.300 -0.187 0.000 1.227 134 P CA -0.010 62.982 63.100 -0.180 0.000 0.788 134 P CB 0.233 31.905 31.700 -0.047 0.000 0.926 135 F N 0.167 120.090 119.950 -0.046 0.000 2.602 135 F HA 0.011 4.563 4.527 0.041 0.000 0.385 135 F C 1.833 177.614 175.800 -0.031 0.000 1.063 135 F CA 0.558 58.531 58.000 -0.045 0.000 1.233 135 F CB -0.465 38.503 39.000 -0.052 0.000 1.067 135 F HN 0.209 nan 8.300 nan 0.000 0.564 136 S N 1.306 117.079 115.700 0.122 0.000 2.645 136 S HA 0.155 4.543 4.470 -0.137 0.000 0.266 136 S C 0.773 175.407 174.600 0.057 0.000 1.258 136 S CA -0.829 57.408 58.200 0.062 0.000 0.990 136 S CB 1.087 64.304 63.200 0.029 0.000 0.967 136 S HN 0.576 nan 8.310 nan 0.000 0.556 137 D N 1.352 121.773 120.400 0.034 0.000 2.123 137 D HA -0.032 4.526 4.640 -0.137 0.000 0.196 137 D C 2.198 178.494 176.300 -0.005 0.000 0.992 137 D CA 1.882 55.892 54.000 0.016 0.000 0.833 137 D CB -0.830 39.981 40.800 0.017 0.000 0.954 137 D HN 0.695 nan 8.370 nan 0.000 0.455 138 A N 0.789 123.610 122.820 0.002 0.000 1.877 138 A HA -0.225 4.012 4.320 -0.137 0.000 0.216 138 A C 2.079 179.658 177.584 -0.009 0.000 1.186 138 A CA 1.647 53.681 52.037 -0.005 0.000 0.620 138 A CB -0.573 18.428 19.000 0.001 0.000 0.822 138 A HN 0.215 nan 8.150 nan 0.000 0.443 139 E N -0.938 119.269 120.200 0.013 0.000 2.077 139 E HA -0.122 4.146 4.350 -0.137 0.000 0.193 139 E C 2.086 178.664 176.600 -0.036 0.000 0.989 139 E CA 1.606 58.020 56.400 0.024 0.000 0.800 139 E CB -0.295 29.474 29.700 0.115 0.000 0.746 139 E HN 0.598 nan 8.360 nan 0.000 0.452 140 T N 0.877 115.395 114.554 -0.059 0.000 2.788 140 T HA -0.150 4.118 4.350 -0.137 0.000 0.268 140 T C 1.965 176.546 174.700 -0.198 0.000 1.044 140 T CA 1.089 63.084 62.100 -0.176 0.000 1.139 140 T CB -0.211 68.532 68.868 -0.209 0.000 0.867 140 T HN 0.245 nan 8.240 nan 0.000 0.454 141 A N 1.333 124.075 122.820 -0.130 0.000 1.877 141 A HA -0.050 4.187 4.320 -0.137 0.000 0.216 141 A C 2.273 179.788 177.584 -0.114 0.000 1.186 141 A CA 1.291 53.260 52.037 -0.114 0.000 0.620 141 A CB -0.803 18.158 19.000 -0.065 0.000 0.822 141 A HN 0.518 nan 8.150 nan 0.000 0.443 142 I N -0.381 120.134 120.570 -0.091 0.000 2.127 142 I HA -0.289 3.799 4.170 -0.137 0.000 0.241 142 I C 2.362 178.404 176.117 -0.126 0.000 1.075 142 I CA 1.547 62.795 61.300 -0.086 0.000 1.334 142 I CB -0.420 37.549 38.000 -0.051 0.000 1.040 142 I HN 0.314 nan 8.210 nan 0.000 0.405 143 I N 0.421 120.905 120.570 -0.143 0.000 2.127 143 I HA -0.331 3.757 4.170 -0.137 0.000 0.241 143 I C 2.781 178.778 176.117 -0.200 0.000 1.075 143 I CA 1.613 62.809 61.300 -0.175 0.000 1.334 143 I CB -0.448 37.418 38.000 -0.224 0.000 1.040 143 I HN 0.145 nan 8.210 nan 0.000 0.405 144 R N 0.487 120.854 120.500 -0.221 0.000 2.091 144 R HA -0.182 4.076 4.340 -0.137 0.000 0.238 144 R C 1.990 178.159 176.300 -0.218 0.000 1.136 144 R CA 1.676 57.648 56.100 -0.213 0.000 0.959 144 R CB -0.424 29.743 30.300 -0.223 0.000 0.856 144 R HN 0.399 nan 8.270 nan 0.000 0.437 145 D N 0.701 120.957 120.400 -0.241 0.000 2.084 145 D HA -0.150 4.408 4.640 -0.137 0.000 0.194 145 D C 2.002 177.878 176.300 -0.706 0.000 0.990 145 D CA 1.155 54.925 54.000 -0.383 0.000 0.826 145 D CB -0.173 40.470 40.800 -0.262 0.000 0.971 145 D HN 0.173 nan 8.370 nan 0.000 0.453 146 L N 0.441 121.404 121.223 -0.435 0.000 2.056 146 L HA -0.124 4.134 4.340 -0.137 0.000 0.207 146 L C 2.560 179.306 176.870 -0.206 0.000 1.078 146 L CA 0.531 55.182 54.840 -0.315 0.000 0.749 146 L CB -0.278 41.705 42.059 -0.126 0.000 0.901 146 L HN -0.054 nan 8.230 nan 0.000 0.433 147 V N -0.979 118.829 119.914 -0.177 0.000 2.427 147 V HA -0.240 3.798 4.120 -0.137 0.000 0.248 147 V C 2.533 178.578 176.094 -0.082 0.000 1.051 147 V CA 1.889 64.126 62.300 -0.104 0.000 1.048 147 V CB -0.254 31.501 31.823 -0.113 0.000 0.666 147 V HN 0.370 nan 8.190 nan 0.000 0.456 148 S N -1.210 114.406 115.700 -0.140 0.000 2.383 148 S HA -0.179 4.209 4.470 -0.137 0.000 0.227 148 S C 1.732 176.353 174.600 0.034 0.000 1.026 148 S CA 1.407 59.567 58.200 -0.065 0.000 0.981 148 S CB -0.406 62.749 63.200 -0.074 0.000 0.818 148 S HN 0.756 nan 8.310 nan 0.000 0.472 149 H N 1.181 120.242 119.070 -0.016 0.000 2.321 149 H HA -0.024 4.454 4.556 -0.129 0.000 0.300 149 H C 2.517 177.839 175.328 -0.010 0.000 1.087 149 H CA 0.931 56.971 56.048 -0.012 0.000 1.319 149 H CB -0.167 29.592 29.762 -0.004 0.000 1.379 149 H HN 0.447 nan 8.280 nan 0.000 0.501 150 A N 1.310 124.202 122.820 0.120 0.000 1.902 150 A HA -0.121 4.116 4.320 -0.137 0.000 0.217 150 A C 2.571 180.198 177.584 0.073 0.000 1.181 150 A CA 1.333 53.422 52.037 0.088 0.000 0.623 150 A CB -0.898 18.146 19.000 0.074 0.000 0.818 150 A HN 0.474 nan 8.150 nan 0.000 0.443 151 A N -0.440 122.415 122.820 0.058 0.000 1.902 151 A HA -0.058 4.180 4.320 -0.137 0.000 0.217 151 A C 2.130 179.706 177.584 -0.014 0.000 1.181 151 A CA 1.785 53.852 52.037 0.051 0.000 0.623 151 A CB -0.605 18.419 19.000 0.041 0.000 0.818 151 A HN 0.720 nan 8.150 nan 0.000 0.443 152 L N -0.084 121.110 121.223 -0.049 0.000 2.046 152 L HA -0.091 4.167 4.340 -0.137 0.000 0.208 152 L C 2.374 179.032 176.870 -0.354 0.000 1.077 152 L CA 1.885 56.609 54.840 -0.193 0.000 0.747 152 L CB -0.609 41.370 42.059 -0.133 0.000 0.896 152 L HN 0.147 nan 8.230 nan 0.000 0.432 153 V N -1.077 118.750 119.914 -0.146 0.000 2.261 153 V HA -0.290 3.748 4.120 -0.137 0.000 0.246 153 V C 2.532 178.620 176.094 -0.010 0.000 1.047 153 V CA 1.776 64.044 62.300 -0.053 0.000 1.015 153 V CB -0.596 31.253 31.823 0.042 0.000 0.642 153 V HN 0.343 nan 8.190 nan 0.000 0.446 154 V N 0.925 120.847 119.914 0.012 0.000 2.343 154 V HA -0.249 3.789 4.120 -0.137 0.000 0.247 154 V C 2.764 178.848 176.094 -0.015 0.000 1.051 154 V CA 2.345 64.661 62.300 0.028 0.000 1.036 154 V CB -0.807 31.064 31.823 0.081 0.000 0.654 154 V HN 0.785 nan 8.190 nan 0.000 0.451 155 S N -0.407 115.262 115.700 -0.052 0.000 2.368 155 S HA -0.283 4.105 4.470 -0.137 0.000 0.225 155 S C 1.838 176.449 174.600 0.018 0.000 1.030 155 S CA 1.871 60.042 58.200 -0.049 0.000 0.999 155 S CB -0.867 62.292 63.200 -0.068 0.000 0.844 155 S HN 0.756 nan 8.310 nan 0.000 0.459 156 H N 0.958 120.040 119.070 0.020 0.000 2.352 156 H HA -0.025 4.451 4.556 -0.134 0.000 0.299 156 H C 2.321 177.705 175.328 0.092 0.000 1.097 156 H CA 1.930 58.001 56.048 0.039 0.000 1.311 156 H CB -0.241 29.564 29.762 0.071 0.000 1.377 156 H HN 0.391 nan 8.280 nan 0.000 0.504 157 M N 0.257 119.993 119.600 0.228 0.000 2.132 157 M HA -0.182 4.216 4.480 -0.137 0.000 0.263 157 M C 2.118 178.528 176.300 0.183 0.000 1.065 157 M CA 1.514 56.955 55.300 0.236 0.000 1.122 157 M CB -0.125 32.557 32.600 0.137 0.000 1.365 157 M HN 0.310 nan 8.290 nan 0.000 0.411 158 Q N 0.403 120.230 119.800 0.045 0.000 2.369 158 Q HA -0.030 4.228 4.340 -0.137 0.000 0.206 158 Q C 1.989 177.954 176.000 -0.058 0.000 0.963 158 Q CA 0.730 56.516 55.803 -0.029 0.000 0.894 158 Q CB -0.165 28.505 28.738 -0.113 0.000 0.965 158 Q HN 0.552 nan 8.270 nan 0.000 0.475 159 L N -0.086 121.067 121.223 -0.116 0.000 2.197 159 L HA -0.173 4.084 4.340 -0.137 0.000 0.215 159 L C 0.542 177.125 176.870 -0.478 0.000 1.095 159 L CA 0.848 55.495 54.840 -0.321 0.000 0.764 159 L CB -0.269 41.506 42.059 -0.474 0.000 0.897 159 L HN 0.102 nan 8.230 nan 0.000 0.436 160 F N 0.000 119.947 119.950 -0.005 0.000 2.286 160 F HA 0.000 4.444 4.527 -0.138 0.000 0.279 160 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 160 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 160 F HN 0.000 nan 8.300 nan 0.000 0.574