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 3ccm_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.895 175.800 0.158 0.000 0.967 10 F CA 0.000 58.076 58.000 0.127 0.000 1.383 10 F CB 0.000 39.068 39.000 0.113 0.000 1.145 11 H N 0.431 119.099 119.070 -0.670 0.000 2.926 11 H HA 0.333 4.889 4.556 -0.000 0.000 0.249 11 H C 1.517 176.687 175.328 -0.263 0.000 0.963 11 H CA 0.898 56.575 56.048 -0.619 0.000 1.158 11 H CB -0.317 28.898 29.762 -0.912 0.000 1.445 11 H HN 0.519 nan 8.280 nan 0.000 0.452 12 E N 0.888 120.557 120.200 -0.885 0.000 2.072 12 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 12 E C 0.878 177.341 176.600 -0.229 0.000 0.985 12 E CA 0.747 56.819 56.400 -0.547 0.000 0.801 12 E CB 0.212 29.635 29.700 -0.461 0.000 0.750 12 E HN 0.174 nan 8.360 nan 0.000 0.452 13 M N 0.561 120.073 119.600 -0.146 0.000 2.631 13 M HA 0.142 4.622 4.480 -0.000 0.000 0.241 13 M C 0.796 177.091 176.300 -0.009 0.000 1.255 13 M CA 0.468 55.749 55.300 -0.032 0.000 0.983 13 M CB 0.273 32.890 32.600 0.027 0.000 1.580 13 M HN 0.057 nan 8.290 nan 0.000 0.464 14 R N 0.323 120.765 120.500 -0.097 0.000 2.576 14 R HA 0.133 4.473 4.340 -0.000 0.000 0.237 14 R C 0.011 176.222 176.300 -0.149 0.000 0.917 14 R CA 0.161 56.176 56.100 -0.141 0.000 1.002 14 R CB 0.772 30.998 30.300 -0.123 0.000 1.428 14 R HN 0.546 nan 8.270 nan 0.000 0.603 15 E N 3.380 123.508 120.200 -0.119 0.000 2.299 15 E HA 0.215 4.565 4.350 -0.000 0.000 0.272 15 E C -2.362 174.154 176.600 -0.139 0.000 1.043 15 E CA -1.972 54.379 56.400 -0.083 0.000 0.895 15 E CB 0.238 29.924 29.700 -0.022 0.000 1.011 15 E HN -0.142 nan 8.360 nan 0.000 0.432 16 P HA -0.089 nan 4.420 nan 0.000 0.270 16 P C -0.605 176.288 177.300 -0.678 0.000 1.216 16 P CA 0.294 63.078 63.100 -0.526 0.000 0.788 16 P CB 0.412 31.654 31.700 -0.765 0.000 0.883 17 R N 0.119 120.262 120.500 -0.595 0.000 2.747 17 R HA 0.581 4.921 4.340 -0.000 0.000 0.272 17 R C -1.387 174.781 176.300 -0.219 0.000 1.032 17 R CA -0.940 54.961 56.100 -0.331 0.000 0.896 17 R CB 0.620 30.853 30.300 -0.112 0.000 1.253 17 R HN 0.174 nan 8.270 nan 0.000 0.461 18 I N 2.112 122.664 120.570 -0.029 0.000 2.312 18 I HA 0.112 4.282 4.170 -0.000 0.000 0.291 18 I C 1.103 177.210 176.117 -0.016 0.000 1.031 18 I CA -0.326 60.983 61.300 0.014 0.000 1.293 18 I CB 1.627 39.693 38.000 0.109 0.000 1.403 18 I HN 0.760 nan 8.210 nan 0.000 0.484 19 E N 6.542 126.707 120.200 -0.059 0.000 2.033 19 E HA -0.034 4.316 4.350 -0.000 0.000 0.189 19 E C 0.131 176.720 176.600 -0.019 0.000 0.979 19 E CA 1.161 57.531 56.400 -0.049 0.000 0.802 19 E CB 0.465 30.091 29.700 -0.123 0.000 0.763 19 E HN 0.706 nan 8.360 nan 0.000 0.449 20 K N -2.070 118.309 120.400 -0.036 0.000 2.597 20 K HA 0.407 4.727 4.320 -0.000 0.000 0.282 20 K C -1.385 175.173 176.600 -0.069 0.000 0.975 20 K CA -0.721 55.541 56.287 -0.042 0.000 0.867 20 K CB 1.622 34.096 32.500 -0.044 0.000 1.465 20 K HN -0.200 nan 8.250 nan 0.000 0.417 21 V N 1.886 121.746 119.914 -0.090 0.000 2.380 21 V HA 0.280 4.400 4.120 -0.000 0.000 0.286 21 V C -0.925 175.048 176.094 -0.202 0.000 1.015 21 V CA -0.774 61.444 62.300 -0.137 0.000 0.834 21 V CB 1.582 33.352 31.823 -0.088 0.000 1.009 21 V HN 0.576 nan 8.190 nan 0.000 0.428 22 V N 6.162 125.953 119.914 -0.205 0.000 2.318 22 V HA 0.360 4.480 4.120 -0.000 0.000 0.271 22 V C 0.105 176.072 176.094 -0.213 0.000 1.030 22 V CA -0.644 61.539 62.300 -0.194 0.000 0.844 22 V CB 1.547 33.279 31.823 -0.152 0.000 1.015 22 V HN 0.691 nan 8.190 nan 0.000 0.460 23 V N 2.829 122.596 119.914 -0.245 0.000 2.407 23 V HA 0.678 4.798 4.120 -0.000 0.000 0.278 23 V C -0.238 175.812 176.094 -0.073 0.000 1.037 23 V CA -0.183 61.991 62.300 -0.210 0.000 0.900 23 V CB 1.180 32.801 31.823 -0.338 0.000 0.983 23 V HN 0.985 nan 8.190 nan 0.000 0.459 24 H N 5.545 124.524 119.070 -0.151 0.000 2.961 24 H HA 0.622 5.178 4.556 -0.000 0.000 0.371 24 H C -1.918 173.356 175.328 -0.090 0.000 1.190 24 H CA -1.423 54.557 56.048 -0.114 0.000 1.138 24 H CB 2.409 32.105 29.762 -0.110 0.000 1.816 24 H HN 0.730 nan 8.280 nan 0.000 0.551 25 M N 3.107 122.194 119.600 -0.856 0.000 2.022 25 M HA 0.260 4.740 4.480 -0.000 0.000 0.298 25 M C 0.206 176.026 176.300 -0.800 0.000 0.909 25 M CA -0.718 54.162 55.300 -0.700 0.000 0.914 25 M CB 1.899 34.313 32.600 -0.311 0.000 1.486 25 M HN 0.786 nan 8.290 nan 0.000 0.415 26 G N 3.867 112.223 108.800 -0.741 0.000 2.519 26 G HA2 0.406 4.366 3.960 -0.000 0.000 0.306 26 G HA3 0.406 4.366 3.960 -0.000 0.000 0.306 26 G C 0.510 175.319 174.900 -0.152 0.000 0.965 26 G CA -0.276 44.698 45.100 -0.211 0.000 1.291 26 G HN 0.763 nan 8.290 nan 0.000 0.450 27 I N 1.678 122.140 120.570 -0.181 0.000 2.803 27 I HA 0.268 4.438 4.170 -0.000 0.000 0.227 27 I C 2.048 178.035 176.117 -0.218 0.000 1.053 27 I CA 1.155 62.316 61.300 -0.232 0.000 1.413 27 I CB 0.095 37.889 38.000 -0.344 0.000 1.247 27 I HN 0.541 nan 8.210 nan 0.000 0.423 28 G N -0.668 107.966 108.800 -0.276 0.000 3.784 28 G HA2 0.030 3.990 3.960 -0.000 0.000 0.220 28 G HA3 0.030 3.990 3.960 -0.000 0.000 0.220 28 G C -0.138 174.762 174.900 -0.000 0.000 0.895 28 G CA 0.012 45.053 45.100 -0.098 0.000 0.939 28 G HN 0.746 nan 8.290 nan 0.000 0.708 36 N N 1.648 120.351 118.700 0.005 0.000 2.550 36 N HA 0.103 4.843 4.740 -0.000 0.000 0.186 36 N C 1.040 176.547 175.510 -0.004 0.000 1.110 36 N CA 1.125 54.181 53.050 0.010 0.000 0.912 36 N CB 0.131 38.636 38.487 0.029 0.000 0.968 36 N HN 0.626 nan 8.380 nan 0.000 0.448 37 A N 0.526 123.333 122.820 -0.021 0.000 2.465 37 A HA 0.149 4.469 4.320 -0.000 0.000 0.255 37 A C 1.685 179.249 177.584 -0.033 0.000 1.274 37 A CA -0.408 51.610 52.037 -0.030 0.000 0.920 37 A CB 0.029 18.999 19.000 -0.051 0.000 1.033 37 A HN 0.169 nan 8.150 nan 0.000 0.516 38 E N 0.440 120.624 120.200 -0.027 0.000 2.072 38 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 38 E C 0.871 177.460 176.600 -0.018 0.000 0.985 38 E CA 1.426 57.811 56.400 -0.026 0.000 0.801 38 E CB -0.083 29.606 29.700 -0.020 0.000 0.750 38 E HN 0.594 nan 8.360 nan 0.000 0.452 39 D N 0.707 121.100 120.400 -0.011 0.000 2.182 39 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 39 D C 2.041 178.341 176.300 -0.001 0.000 0.986 39 D CA 1.149 55.146 54.000 -0.005 0.000 0.847 39 D CB -0.242 40.557 40.800 -0.001 0.000 0.942 39 D HN 0.383 nan 8.370 nan 0.000 0.467 40 I N -2.017 118.551 120.570 -0.002 0.000 2.252 40 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 40 I C 1.962 178.087 176.117 0.013 0.000 1.102 40 I CA 1.033 62.337 61.300 0.007 0.000 1.385 40 I CB -0.423 37.580 38.000 0.005 0.000 1.064 40 I HN -0.050 nan 8.210 nan 0.000 0.414 41 L N 1.675 122.896 121.223 -0.004 0.000 2.093 41 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 41 L C 2.820 179.685 176.870 -0.008 0.000 1.085 41 L CA 1.482 56.315 54.840 -0.011 0.000 0.755 41 L CB -1.059 40.974 42.059 -0.043 0.000 0.904 41 L HN 0.452 nan 8.230 nan 0.000 0.435 42 G N -0.538 108.257 108.800 -0.008 0.000 2.448 42 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 42 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 42 G C 1.430 176.337 174.900 0.011 0.000 1.127 42 G CA 0.513 45.610 45.100 -0.005 0.000 0.766 42 G HN 0.436 nan 8.290 nan 0.000 0.552 43 E N -0.481 119.732 120.200 0.022 0.000 2.075 43 E HA 0.160 4.510 4.350 -0.000 0.000 0.190 43 E C 2.256 178.893 176.600 0.061 0.000 0.969 43 E CA -0.033 56.386 56.400 0.033 0.000 0.815 43 E CB 0.002 29.718 29.700 0.027 0.000 0.776 43 E HN 0.392 nan 8.360 nan 0.000 0.457 44 I N 1.635 122.257 120.570 0.086 0.000 2.493 44 I HA -0.198 3.972 4.170 -0.000 0.000 0.254 44 I C 2.275 178.556 176.117 0.273 0.000 1.160 44 I CA 1.440 62.841 61.300 0.168 0.000 1.445 44 I CB 0.078 38.202 38.000 0.207 0.000 1.086 44 I HN 0.218 nan 8.210 nan 0.000 0.433 45 T N -3.547 111.089 114.554 0.137 0.000 3.045 45 T HA 0.319 4.669 4.350 -0.000 0.000 0.239 45 T C 1.544 176.278 174.700 0.056 0.000 1.008 45 T CA 0.718 62.856 62.100 0.063 0.000 1.143 45 T CB 0.631 69.418 68.868 -0.134 0.000 0.894 45 T HN 0.394 nan 8.240 nan 0.000 0.451 46 G N 1.411 110.229 108.800 0.031 0.000 2.278 46 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.210 46 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.210 46 G C -0.012 174.890 174.900 0.003 0.000 1.000 46 G CA 0.101 45.215 45.100 0.024 0.000 0.635 46 G HN 1.015 nan 8.290 nan 0.000 0.495 47 Q N -0.048 119.742 119.800 -0.016 0.000 2.416 47 Q HA 0.797 5.137 4.340 -0.000 0.000 0.279 47 Q C 0.254 176.238 176.000 -0.028 0.000 1.101 47 Q CA -1.177 54.613 55.803 -0.022 0.000 0.830 47 Q CB 1.542 30.263 28.738 -0.029 0.000 1.402 47 Q HN 0.279 nan 8.270 nan 0.000 0.445 48 M N 2.882 122.468 119.600 -0.023 0.000 2.252 48 M HA 0.230 4.710 4.480 -0.000 0.000 0.348 48 M C -2.118 174.163 176.300 -0.032 0.000 1.334 48 M CA -1.218 54.068 55.300 -0.023 0.000 1.071 48 M CB 0.714 33.303 32.600 -0.018 0.000 1.763 48 M HN 0.620 nan 8.290 nan 0.000 0.452 49 P HA 0.428 nan 4.420 nan 0.000 0.283 49 P C -1.581 175.703 177.300 -0.027 0.000 1.278 49 P CA -0.535 62.543 63.100 -0.036 0.000 0.834 49 P CB 1.236 32.912 31.700 -0.039 0.000 1.150 50 V N -1.510 118.388 119.914 -0.025 0.000 2.769 50 V HA 0.584 4.704 4.120 -0.000 0.000 0.312 50 V C 0.443 176.529 176.094 -0.012 0.000 1.061 50 V CA -1.204 61.084 62.300 -0.019 0.000 0.931 50 V CB 1.701 33.511 31.823 -0.021 0.000 1.010 50 V HN 0.378 nan 8.190 nan 0.000 0.433 51 R N 1.364 121.857 120.500 -0.011 0.000 2.801 51 R HA 0.508 4.848 4.340 -0.000 0.000 0.273 51 R C -0.145 176.154 176.300 -0.001 0.000 1.080 51 R CA -0.040 56.056 56.100 -0.007 0.000 1.197 51 R CB 0.562 30.857 30.300 -0.008 0.000 1.109 51 R HN 0.909 nan 8.270 nan 0.000 0.535 52 T N 2.038 116.595 114.554 0.005 0.000 2.841 52 T HA 0.325 4.675 4.350 -0.000 0.000 0.285 52 T C 0.311 175.011 174.700 0.001 0.000 0.991 52 T CA -0.704 61.402 62.100 0.009 0.000 0.966 52 T CB 2.163 71.057 68.868 0.044 0.000 0.962 52 T HN 0.284 nan 8.240 nan 0.000 0.438 53 K N 1.649 122.044 120.400 -0.007 0.000 3.013 53 K HA 0.849 5.169 4.320 -0.000 0.000 0.321 53 K C 0.143 176.737 176.600 -0.009 0.000 1.004 53 K CA -0.737 55.544 56.287 -0.010 0.000 1.441 53 K CB 0.265 32.757 32.500 -0.014 0.000 1.653 53 K HN 0.687 nan 8.250 nan 0.000 0.661 54 A N -0.115 122.697 122.820 -0.014 0.000 2.549 54 A HA 0.485 4.805 4.320 -0.000 0.000 0.291 54 A C -1.782 175.792 177.584 -0.017 0.000 1.034 54 A CA -0.782 51.247 52.037 -0.014 0.000 0.655 54 A CB 1.163 20.156 19.000 -0.011 0.000 1.299 54 A HN 0.421 nan 8.150 nan 0.000 0.427 55 K N 0.361 120.751 120.400 -0.016 0.000 2.482 55 K HA 0.789 5.109 4.320 -0.000 0.000 0.257 55 K C -1.125 175.467 176.600 -0.014 0.000 0.969 55 K CA -0.895 55.382 56.287 -0.016 0.000 0.842 55 K CB 2.135 34.625 32.500 -0.016 0.000 1.359 55 K HN 0.838 nan 8.250 nan 0.000 0.441 56 R N 0.360 120.851 120.500 -0.014 0.000 1.282 56 R HA -0.105 4.235 4.340 -0.000 0.000 0.415 56 R C -1.060 175.231 176.300 -0.014 0.000 1.333 56 R CA 0.260 56.353 56.100 -0.012 0.000 1.160 56 R CB -1.143 29.152 30.300 -0.008 0.000 3.395 56 R HN 0.716 nan 8.270 nan 0.000 0.494 57 T N 3.491 118.036 114.554 -0.016 0.000 2.867 57 T HA 0.259 4.609 4.350 -0.000 0.000 0.297 57 T C 0.468 175.162 174.700 -0.011 0.000 0.989 57 T CA -0.254 61.834 62.100 -0.020 0.000 1.159 57 T CB 0.615 69.470 68.868 -0.021 0.000 0.928 57 T HN 0.263 nan 8.240 nan 0.000 0.538 58 V N 3.524 123.431 119.914 -0.011 0.000 2.435 58 V HA 0.453 4.573 4.120 -0.000 0.000 0.290 58 V C 1.600 177.705 176.094 0.018 0.000 1.030 58 V CA -0.662 61.642 62.300 0.006 0.000 0.881 58 V CB 1.518 33.348 31.823 0.012 0.000 0.983 58 V HN 1.021 nan 8.190 nan 0.000 0.445 59 G N 2.825 111.643 108.800 0.031 0.000 2.448 59 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 59 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 59 G C 0.710 175.661 174.900 0.085 0.000 1.127 59 G CA 0.581 45.711 45.100 0.051 0.000 0.766 59 G HN 0.928 nan 8.290 nan 0.000 0.552 60 E N -0.322 119.928 120.200 0.082 0.000 2.676 60 E HA 0.178 4.528 4.350 -0.000 0.000 0.318 60 E C -0.197 176.518 176.600 0.192 0.000 1.514 60 E CA -1.081 55.388 56.400 0.115 0.000 1.667 60 E CB -1.079 28.672 29.700 0.086 0.000 1.336 60 E HN 0.252 nan 8.360 nan 0.000 0.492 61 F N 1.504 121.460 119.950 0.011 0.000 2.907 61 F HA -0.278 4.249 4.527 -0.000 0.000 0.244 61 F C -0.433 175.377 175.800 0.017 0.000 1.007 61 F CA 0.967 58.973 58.000 0.009 0.000 0.872 61 F CB -0.434 38.567 39.000 0.002 0.000 0.767 61 F HN 0.428 nan 8.300 nan 0.000 0.837 62 D N 1.244 121.595 120.400 -0.080 0.000 2.992 62 D HA 0.205 4.845 4.640 -0.000 0.000 0.372 62 D C 1.147 177.381 176.300 -0.110 0.000 1.374 62 D CA 0.235 54.179 54.000 -0.093 0.000 0.769 62 D CB -0.111 40.688 40.800 -0.003 0.000 1.215 62 D HN 0.403 nan 8.370 nan 0.000 0.473 63 I N -2.443 118.013 120.570 -0.189 0.000 2.439 63 I HA 0.146 4.316 4.170 -0.000 0.000 0.251 63 I C 1.232 177.282 176.117 -0.111 0.000 1.139 63 I CA 0.141 61.360 61.300 -0.135 0.000 1.438 63 I CB -0.073 37.834 38.000 -0.154 0.000 1.085 63 I HN -0.092 nan 8.210 nan 0.000 0.427 64 R N 2.507 122.925 120.500 -0.137 0.000 2.421 64 R HA -0.012 4.328 4.340 -0.000 0.000 0.305 64 R C 1.184 177.446 176.300 -0.062 0.000 1.039 64 R CA 0.193 56.236 56.100 -0.094 0.000 1.003 64 R CB 0.656 30.895 30.300 -0.101 0.000 0.959 64 R HN 0.436 nan 8.270 nan 0.000 0.427 65 E N 2.941 123.113 120.200 -0.046 0.000 2.005 65 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 65 E C 0.314 176.897 176.600 -0.028 0.000 0.987 65 E CA 0.912 57.292 56.400 -0.033 0.000 0.814 65 E CB -0.146 29.538 29.700 -0.027 0.000 0.772 65 E HN 0.778 nan 8.360 nan 0.000 0.453 66 G N 2.101 110.885 108.800 -0.026 0.000 2.621 66 G HA2 0.213 4.173 3.960 -0.000 0.000 0.306 66 G HA3 0.213 4.173 3.960 -0.000 0.000 0.306 66 G C -1.127 173.760 174.900 -0.021 0.000 0.893 66 G CA 0.043 45.130 45.100 -0.021 0.000 1.486 66 G HN 0.384 nan 8.290 nan 0.000 0.477 67 D N 1.442 121.832 120.400 -0.018 0.000 2.706 67 D HA 0.221 4.861 4.640 -0.000 0.000 0.227 67 D C -3.338 172.958 176.300 -0.005 0.000 1.233 67 D CA -1.749 52.243 54.000 -0.012 0.000 0.768 67 D CB 0.936 41.725 40.800 -0.018 0.000 1.490 67 D HN 0.029 nan 8.370 nan 0.000 0.458 68 P HA 0.210 nan 4.420 nan 0.000 0.262 68 P C 0.212 177.511 177.300 -0.001 0.000 1.182 68 P CA 0.190 63.290 63.100 -0.000 0.000 0.761 68 P CB 0.700 32.403 31.700 0.004 0.000 0.795 69 I N 0.841 121.403 120.570 -0.014 0.000 4.922 69 I HA 0.270 4.440 4.170 -0.000 0.000 0.331 69 I C 0.999 177.080 176.117 -0.059 0.000 1.260 69 I CA 0.228 61.508 61.300 -0.033 0.000 1.366 69 I CB 0.905 38.901 38.000 -0.007 0.000 1.386 69 I HN 0.478 nan 8.210 nan 0.000 0.483 70 G N 0.866 109.653 108.800 -0.023 0.000 2.682 70 G HA2 0.801 4.761 3.960 -0.000 0.000 0.303 70 G HA3 0.801 4.761 3.960 -0.000 0.000 0.303 70 G C -1.992 172.905 174.900 -0.004 0.000 1.341 70 G CA 0.024 45.104 45.100 -0.033 0.000 0.784 70 G HN 0.144 nan 8.290 nan 0.000 0.497 71 A N -0.431 122.386 122.820 -0.006 0.000 2.594 71 A HA 0.880 5.200 4.320 -0.000 0.000 0.295 71 A C -0.757 176.855 177.584 0.047 0.000 1.071 71 A CA -0.351 51.691 52.037 0.008 0.000 0.685 71 A CB 1.938 20.917 19.000 -0.036 0.000 1.285 71 A HN 1.323 nan 8.150 nan 0.000 0.405 72 K N -0.289 120.132 120.400 0.036 0.000 2.509 72 K HA 0.852 5.172 4.320 -0.000 0.000 0.266 72 K C -1.710 174.866 176.600 -0.041 0.000 0.987 72 K CA -0.879 55.423 56.287 0.026 0.000 0.868 72 K CB 2.265 34.788 32.500 0.038 0.000 1.421 72 K HN 0.558 nan 8.250 nan 0.000 0.444 73 V N 1.063 120.928 119.914 -0.083 0.000 2.524 73 V HA 0.323 4.443 4.120 -0.000 0.000 0.297 73 V C -0.755 175.254 176.094 -0.143 0.000 1.035 73 V CA -0.788 61.444 62.300 -0.114 0.000 0.867 73 V CB 1.599 33.331 31.823 -0.152 0.000 1.004 73 V HN 0.957 nan 8.190 nan 0.000 0.426 74 T N 3.590 118.078 114.554 -0.110 0.000 2.738 74 T HA 0.729 5.079 4.350 -0.000 0.000 0.298 74 T C -0.476 174.163 174.700 -0.102 0.000 0.962 74 T CA -0.419 61.617 62.100 -0.107 0.000 0.972 74 T CB 0.425 69.249 68.868 -0.073 0.000 0.928 74 T HN 0.380 nan 8.240 nan 0.000 0.474 75 L N 3.839 124.984 121.223 -0.129 0.000 2.307 75 L HA 0.624 4.964 4.340 -0.000 0.000 0.282 75 L C 0.706 177.546 176.870 -0.051 0.000 1.051 75 L CA -0.873 53.908 54.840 -0.099 0.000 0.804 75 L CB 1.243 43.215 42.059 -0.146 0.000 1.197 75 L HN 0.542 nan 8.230 nan 0.000 0.431 76 R N 1.935 122.421 120.500 -0.023 0.000 2.686 76 R HA 0.481 4.821 4.340 -0.000 0.000 0.283 76 R C -0.955 175.354 176.300 0.016 0.000 0.978 76 R CA -0.787 55.313 56.100 -0.001 0.000 0.897 76 R CB 2.086 32.385 30.300 -0.001 0.000 1.192 76 R HN 0.735 nan 8.270 nan 0.000 0.457 77 D N 0.514 120.931 120.400 0.029 0.000 3.935 77 D HA -0.276 4.364 4.640 -0.000 0.000 0.149 77 D C 0.824 177.153 176.300 0.049 0.000 0.932 77 D CA 1.761 55.784 54.000 0.039 0.000 1.083 77 D CB -0.331 40.487 40.800 0.030 0.000 0.549 77 D HN 0.722 nan 8.370 nan 0.000 0.577 78 E N -0.542 119.683 120.200 0.043 0.000 2.049 78 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 78 E C 2.159 178.792 176.600 0.055 0.000 1.007 78 E CA 1.620 58.048 56.400 0.047 0.000 0.809 78 E CB -0.167 29.554 29.700 0.036 0.000 0.749 78 E HN 0.337 nan 8.360 nan 0.000 0.450 79 M N 0.182 119.809 119.600 0.045 0.000 2.192 79 M HA -0.208 4.272 4.480 -0.000 0.000 0.259 79 M C 2.341 178.689 176.300 0.080 0.000 1.071 79 M CA 1.375 56.705 55.300 0.050 0.000 1.082 79 M CB -1.060 31.549 32.600 0.016 0.000 1.373 79 M HN 0.129 nan 8.290 nan 0.000 0.408 80 A N 0.002 122.864 122.820 0.071 0.000 1.872 80 A HA -0.119 4.201 4.320 -0.000 0.000 0.214 80 A C 2.096 179.785 177.584 0.175 0.000 1.187 80 A CA 1.343 53.441 52.037 0.101 0.000 0.614 80 A CB -0.527 18.512 19.000 0.064 0.000 0.826 80 A HN 0.536 nan 8.150 nan 0.000 0.442 81 E N -0.065 120.213 120.200 0.131 0.000 2.047 81 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 81 E C 1.887 178.542 176.600 0.092 0.000 0.987 81 E CA 1.257 57.727 56.400 0.116 0.000 0.799 81 E CB -0.208 29.546 29.700 0.089 0.000 0.752 81 E HN 0.692 nan 8.360 nan 0.000 0.449 82 E N -0.106 120.147 120.200 0.088 0.000 2.265 82 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 82 E C 1.601 178.255 176.600 0.090 0.000 0.996 82 E CA 0.615 57.051 56.400 0.062 0.000 0.832 82 E CB -0.055 29.681 29.700 0.061 0.000 0.756 82 E HN 0.210 nan 8.360 nan 0.000 0.491 83 F N 0.676 120.632 119.950 0.011 0.000 2.147 83 F HA 0.013 4.540 4.527 -0.000 0.000 0.291 83 F C 1.816 177.641 175.800 0.041 0.000 1.093 83 F CA 0.759 58.770 58.000 0.019 0.000 1.263 83 F CB -0.057 38.953 39.000 0.016 0.000 1.036 83 F HN -0.131 nan 8.300 nan 0.000 0.481 84 L N 0.270 121.577 121.223 0.140 0.000 2.187 84 L HA -0.242 4.097 4.340 -0.000 0.000 0.213 84 L C 2.356 179.196 176.870 -0.050 0.000 1.100 84 L CA 1.278 56.169 54.840 0.084 0.000 0.765 84 L CB -0.799 41.392 42.059 0.220 0.000 0.904 84 L HN 0.318 nan 8.230 nan 0.000 0.437 85 Q N -0.562 119.184 119.800 -0.089 0.000 2.226 85 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 85 Q C 1.745 177.639 176.000 -0.177 0.000 0.975 85 Q CA 1.937 57.639 55.803 -0.168 0.000 0.866 85 Q CB -0.001 28.625 28.738 -0.187 0.000 0.915 85 Q HN 0.619 nan 8.270 nan 0.000 0.440 86 T N -4.232 110.199 114.554 -0.204 0.000 3.054 86 T HA 0.505 4.855 4.350 -0.000 0.000 0.255 86 T C 1.127 175.663 174.700 -0.273 0.000 1.035 86 T CA 0.245 62.218 62.100 -0.210 0.000 0.941 86 T CB 0.854 69.609 68.868 -0.188 0.000 1.026 86 T HN 0.157 nan 8.240 nan 0.000 0.533 87 A N 0.907 123.535 122.820 -0.321 0.000 2.026 87 A HA 0.542 4.862 4.320 -0.000 0.000 0.201 87 A C 1.930 179.496 177.584 -0.030 0.000 1.318 87 A CA -0.109 51.775 52.037 -0.254 0.000 0.857 87 A CB -0.382 18.265 19.000 -0.588 0.000 0.939 87 A HN 0.368 nan 8.150 nan 0.000 0.476 88 L N 0.088 121.282 121.223 -0.049 0.000 2.046 88 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 88 L C -0.703 176.051 176.870 -0.193 0.000 1.077 88 L CA 1.504 56.246 54.840 -0.163 0.000 0.747 88 L CB -1.186 40.850 42.059 -0.038 0.000 0.896 88 L HN 0.228 nan 8.230 nan 0.000 0.432 89 P HA -0.146 nan 4.420 nan 0.000 0.222 89 P C 1.585 178.835 177.300 -0.082 0.000 1.147 89 P CA 1.145 64.194 63.100 -0.087 0.000 0.790 89 P CB 0.053 31.713 31.700 -0.067 0.000 0.780 90 L N -2.546 118.629 121.223 -0.080 0.000 2.478 90 L HA 0.106 4.446 4.340 -0.000 0.000 0.223 90 L C 1.095 177.945 176.870 -0.034 0.000 1.140 90 L CA -0.038 54.782 54.840 -0.034 0.000 0.842 90 L CB -0.538 41.527 42.059 0.010 0.000 0.953 90 L HN -0.077 nan 8.230 nan 0.000 0.452 91 A N -0.059 122.678 122.820 -0.139 0.000 2.413 91 A HA 0.533 4.853 4.320 -0.000 0.000 0.307 91 A C -0.548 176.949 177.584 -0.144 0.000 1.087 91 A CA -0.526 51.422 52.037 -0.148 0.000 0.750 91 A CB 0.974 19.782 19.000 -0.319 0.000 1.296 91 A HN 0.153 nan 8.150 nan 0.000 0.423 92 E N 2.036 122.202 120.200 -0.058 0.000 2.042 92 E HA 0.331 4.681 4.350 -0.000 0.000 0.260 92 E C -0.736 175.861 176.600 -0.004 0.000 0.975 92 E CA -0.180 56.201 56.400 -0.032 0.000 0.799 92 E CB 0.583 30.282 29.700 -0.002 0.000 1.131 92 E HN 0.537 nan 8.360 nan 0.000 0.423 93 L N 1.854 123.062 121.223 -0.025 0.000 2.467 93 L HA 0.384 4.724 4.340 -0.000 0.000 0.270 93 L C 0.408 177.331 176.870 0.089 0.000 1.205 93 L CA -0.029 54.843 54.840 0.053 0.000 0.828 93 L CB 0.400 42.470 42.059 0.018 0.000 1.101 93 L HN 0.483 nan 8.230 nan 0.000 0.479 94 A N 0.916 123.843 122.820 0.178 0.000 2.594 94 A HA 0.499 4.819 4.320 -0.000 0.000 0.291 94 A C 0.500 178.208 177.584 0.207 0.000 1.105 94 A CA -0.400 51.718 52.037 0.135 0.000 0.694 94 A CB 1.215 20.278 19.000 0.105 0.000 1.291 94 A HN 0.702 nan 8.150 nan 0.000 0.410 95 T N 0.984 115.583 114.554 0.074 0.000 2.720 95 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 95 T C 2.177 176.982 174.700 0.175 0.000 1.037 95 T CA 2.546 64.664 62.100 0.030 0.000 1.144 95 T CB -0.407 68.445 68.868 -0.028 0.000 0.864 95 T HN 1.138 nan 8.240 nan 0.000 0.444 96 S N 1.951 117.744 115.700 0.156 0.000 2.419 96 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 96 S C 1.795 176.519 174.600 0.206 0.000 1.016 96 S CA 0.717 59.009 58.200 0.153 0.000 0.974 96 S CB -0.557 62.706 63.200 0.104 0.000 0.786 96 S HN 0.562 nan 8.310 nan 0.000 0.492 97 Q N 0.180 120.144 119.800 0.274 0.000 2.491 97 Q HA 0.227 4.567 4.340 -0.000 0.000 0.214 97 Q C -0.951 175.150 176.000 0.167 0.000 0.970 97 Q CA 0.187 56.126 55.803 0.227 0.000 0.960 97 Q CB -0.176 28.702 28.738 0.233 0.000 0.996 97 Q HN 0.546 nan 8.270 nan 0.000 0.524 98 F N 0.461 120.486 119.950 0.125 0.000 2.443 98 F HA 0.203 4.730 4.527 -0.000 0.000 0.335 98 F C 0.604 176.462 175.800 0.096 0.000 1.104 98 F CA -1.551 56.528 58.000 0.131 0.000 1.013 98 F CB 1.096 40.146 39.000 0.082 0.000 1.136 98 F HN -0.150 nan 8.300 nan 0.000 0.470 99 D N 1.761 122.281 120.400 0.200 0.000 2.361 99 D HA -0.013 4.627 4.640 -0.000 0.000 0.239 99 D C 0.709 177.095 176.300 0.144 0.000 1.200 99 D CA 0.173 54.251 54.000 0.128 0.000 0.915 99 D CB 0.942 41.788 40.800 0.078 0.000 1.170 99 D HN 0.564 nan 8.370 nan 0.000 0.444 100 D N 0.809 121.266 120.400 0.095 0.000 2.312 100 D HA -0.077 4.563 4.640 -0.000 0.000 0.211 100 D C 1.229 177.572 176.300 0.073 0.000 0.964 100 D CA 0.887 54.935 54.000 0.079 0.000 0.877 100 D CB 0.231 41.066 40.800 0.057 0.000 0.924 100 D HN 0.375 nan 8.370 nan 0.000 0.515 101 T N -0.586 114.010 114.554 0.071 0.000 3.067 101 T HA 0.244 4.594 4.350 -0.000 0.000 0.257 101 T C 1.440 176.179 174.700 0.064 0.000 1.105 101 T CA 0.758 62.891 62.100 0.056 0.000 1.104 101 T CB 0.656 69.548 68.868 0.039 0.000 0.925 101 T HN 0.313 nan 8.240 nan 0.000 0.498 102 G N 1.773 110.643 108.800 0.117 0.000 2.237 102 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.153 102 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.153 102 G C -0.513 174.502 174.900 0.193 0.000 1.039 102 G CA -0.741 44.464 45.100 0.174 0.000 0.719 102 G HN 0.529 nan 8.290 nan 0.000 0.491 103 N N -0.797 117.999 118.700 0.160 0.000 2.380 103 N HA 0.877 5.617 4.740 -0.000 0.000 0.290 103 N C -0.581 174.936 175.510 0.012 0.000 1.236 103 N CA -0.901 52.205 53.050 0.094 0.000 0.780 103 N CB 1.841 40.324 38.487 -0.006 0.000 1.438 103 N HN 0.514 nan 8.380 nan 0.000 0.491 104 F N -1.839 117.913 119.950 -0.331 0.000 2.619 104 F HA 0.788 5.315 4.527 -0.000 0.000 0.308 104 F C -0.932 174.752 175.800 -0.194 0.000 1.097 104 F CA -0.849 56.860 58.000 -0.485 0.000 0.953 104 F CB 1.898 40.200 39.000 -1.164 0.000 1.287 104 F HN 0.331 nan 8.300 nan 0.000 0.446 105 S N 2.846 118.440 115.700 -0.177 0.000 2.571 105 S HA 0.801 5.271 4.470 -0.000 0.000 0.284 105 S C -1.282 173.327 174.600 0.015 0.000 1.128 105 S CA -0.595 57.458 58.200 -0.245 0.000 0.970 105 S CB 0.896 63.974 63.200 -0.204 0.000 1.039 105 S HN 0.783 nan 8.310 nan 0.000 0.485 106 F N 1.779 121.702 119.950 -0.046 0.000 2.611 106 F HA 1.000 5.527 4.527 -0.000 0.000 0.324 106 F C 0.425 176.243 175.800 0.031 0.000 1.061 106 F CA -0.239 57.783 58.000 0.038 0.000 0.954 106 F CB 0.791 39.855 39.000 0.106 0.000 1.301 106 F HN 1.011 nan 8.300 nan 0.000 0.482 129 D N 4.191 124.548 120.400 -0.072 0.000 2.181 129 D HA 0.591 5.231 4.640 -0.000 0.000 0.248 129 D C -0.871 175.313 176.300 -0.193 0.000 1.020 129 D CA -0.320 53.625 54.000 -0.092 0.000 0.891 129 D CB 3.118 43.922 40.800 0.007 0.000 1.187 129 D HN 0.209 nan 8.370 nan 0.000 0.443 130 V N 1.857 121.520 119.914 -0.419 0.000 2.447 130 V HA 0.249 4.369 4.120 -0.000 0.000 0.292 130 V C -0.176 175.500 176.094 -0.696 0.000 1.021 130 V CA -0.533 61.410 62.300 -0.595 0.000 0.850 130 V CB 1.775 33.028 31.823 -0.950 0.000 1.005 130 V HN 0.524 nan 8.190 nan 0.000 0.426 131 T N 4.232 118.518 114.554 -0.447 0.000 2.797 131 T HA 0.618 4.968 4.350 -0.000 0.000 0.279 131 T C -0.326 174.135 174.700 -0.397 0.000 0.991 131 T CA -0.500 61.349 62.100 -0.418 0.000 0.979 131 T CB 1.840 70.545 68.868 -0.273 0.000 0.943 131 T HN 0.298 nan 8.240 nan 0.000 0.444 132 V N 4.101 123.695 119.914 -0.535 0.000 2.350 132 V HA 0.370 4.490 4.120 -0.000 0.000 0.285 132 V C 0.207 176.164 176.094 -0.228 0.000 1.014 132 V CA -0.982 61.089 62.300 -0.383 0.000 0.831 132 V CB 1.214 32.725 31.823 -0.520 0.000 1.000 132 V HN 0.870 nan 8.190 nan 0.000 0.433 133 N N 5.534 124.155 118.700 -0.132 0.000 2.439 133 N HA 0.507 5.247 4.740 -0.000 0.000 0.249 133 N C -1.135 174.320 175.510 -0.091 0.000 1.003 133 N CA -0.443 52.542 53.050 -0.107 0.000 0.942 133 N CB 0.885 39.306 38.487 -0.111 0.000 1.115 133 N HN 0.563 nan 8.380 nan 0.000 0.505 134 L N 3.114 124.292 121.223 -0.076 0.000 2.325 134 L HA 0.700 5.040 4.340 -0.000 0.000 0.278 134 L C -0.144 176.596 176.870 -0.217 0.000 1.023 134 L CA -0.722 54.050 54.840 -0.114 0.000 0.811 134 L CB 1.876 43.921 42.059 -0.023 0.000 1.249 134 L HN 0.224 nan 8.230 nan 0.000 0.431 135 V N 2.155 121.905 119.914 -0.273 0.000 3.253 135 V HA 0.475 4.595 4.120 -0.000 0.000 0.300 135 V C -1.056 174.905 176.094 -0.222 0.000 1.398 135 V CA -0.713 61.405 62.300 -0.303 0.000 1.067 135 V CB 2.953 34.430 31.823 -0.577 0.000 1.102 135 V HN 0.730 nan 8.190 nan 0.000 0.455 136 R N 2.276 122.692 120.500 -0.140 0.000 2.532 136 R HA 0.364 4.704 4.340 -0.000 0.000 0.272 136 R C -1.921 174.415 176.300 0.059 0.000 1.032 136 R CA -1.438 54.609 56.100 -0.089 0.000 1.089 136 R CB 0.694 30.850 30.300 -0.239 0.000 1.098 136 R HN 0.495 nan 8.270 nan 0.000 0.526 137 P HA -0.176 nan 4.420 nan 0.000 0.222 137 P C 0.477 177.851 177.300 0.123 0.000 1.139 137 P CA 1.232 64.381 63.100 0.082 0.000 0.790 137 P CB 0.179 31.912 31.700 0.053 0.000 0.757 138 G N -2.809 106.110 108.800 0.198 0.000 4.222 138 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.301 138 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.301 138 G C 0.477 175.461 174.900 0.139 0.000 1.171 138 G CA -0.203 44.958 45.100 0.102 0.000 0.937 138 G HN 0.077 nan 8.290 nan 0.000 0.557 139 Y N 1.260 121.578 120.300 0.031 0.000 2.352 139 Y HA -0.081 4.469 4.550 -0.000 0.000 0.292 139 Y C 2.619 178.517 175.900 -0.002 0.000 1.136 139 Y CA 1.133 59.245 58.100 0.020 0.000 1.227 139 Y CB -0.006 38.464 38.460 0.016 0.000 0.991 139 Y HN 0.346 nan 8.280 nan 0.000 0.545 140 R N -0.383 120.125 120.500 0.014 0.000 2.154 140 R HA -0.179 4.161 4.340 -0.000 0.000 0.248 140 R C 1.852 178.078 176.300 -0.122 0.000 1.155 140 R CA 1.825 57.883 56.100 -0.070 0.000 0.979 140 R CB -0.568 29.722 30.300 -0.017 0.000 0.869 140 R HN 0.276 nan 8.270 nan 0.000 0.452 141 V N 0.613 120.466 119.914 -0.101 0.000 2.546 141 V HA -0.241 3.879 4.120 -0.000 0.000 0.254 141 V C 2.207 178.217 176.094 -0.140 0.000 1.076 141 V CA 1.959 64.198 62.300 -0.101 0.000 1.087 141 V CB -0.476 31.297 31.823 -0.084 0.000 0.674 141 V HN 0.587 nan 8.190 nan 0.000 0.470 142 A N -1.587 121.090 122.820 -0.238 0.000 2.169 142 A HA 0.109 4.429 4.320 -0.000 0.000 0.210 142 A C 1.977 179.385 177.584 -0.293 0.000 1.168 142 A CA 0.251 52.124 52.037 -0.274 0.000 0.813 142 A CB 0.053 18.838 19.000 -0.360 0.000 0.861 142 A HN 0.340 nan 8.150 nan 0.000 0.481 143 K N 0.496 120.708 120.400 -0.315 0.000 2.358 143 K HA 0.092 4.412 4.320 -0.000 0.000 0.197 143 K C 0.556 177.082 176.600 -0.124 0.000 1.025 143 K CA 0.024 56.177 56.287 -0.223 0.000 1.104 143 K CB 0.304 32.663 32.500 -0.235 0.000 0.855 143 K HN 0.760 nan 8.250 nan 0.000 0.531 144 R N 0.442 120.877 120.500 -0.108 0.000 2.543 144 R HA 0.229 4.569 4.340 -0.000 0.000 0.268 144 R C -0.029 176.235 176.300 -0.060 0.000 1.067 144 R CA -0.461 55.597 56.100 -0.070 0.000 1.142 144 R CB 0.633 30.897 30.300 -0.060 0.000 1.110 144 R HN -0.293 nan 8.270 nan 0.000 0.549 145 D N 0.710 121.083 120.400 -0.045 0.000 2.110 145 D HA -0.031 4.609 4.640 -0.000 0.000 0.202 145 D C -0.141 176.138 176.300 -0.035 0.000 0.975 145 D CA 1.330 55.307 54.000 -0.038 0.000 0.839 145 D CB 0.118 40.900 40.800 -0.030 0.000 0.996 145 D HN 0.414 nan 8.370 nan 0.000 0.464 146 K N 0.611 120.992 120.400 -0.032 0.000 2.270 146 K HA 0.446 4.766 4.320 -0.000 0.000 0.276 146 K C 0.477 177.058 176.600 -0.032 0.000 1.023 146 K CA 0.074 56.344 56.287 -0.028 0.000 0.955 146 K CB 1.130 33.616 32.500 -0.024 0.000 0.975 146 K HN 0.015 nan 8.250 nan 0.000 0.471 147 A N 1.628 124.431 122.820 -0.029 0.000 2.681 147 A HA -0.219 4.101 4.320 -0.000 0.000 0.304 147 A C 0.573 178.134 177.584 -0.038 0.000 1.516 147 A CA 1.027 53.046 52.037 -0.030 0.000 0.837 147 A CB -2.369 16.615 19.000 -0.026 0.000 0.998 147 A HN 0.818 nan 8.150 nan 0.000 0.466 148 S N -1.493 114.180 115.700 -0.045 0.000 2.569 148 S HA 0.588 5.057 4.470 -0.000 0.000 0.274 148 S C 0.100 174.668 174.600 -0.053 0.000 1.353 148 S CA 0.483 58.648 58.200 -0.059 0.000 1.023 148 S CB 1.169 64.329 63.200 -0.068 0.000 0.876 148 S HN 1.073 nan 8.310 nan 0.000 0.540 149 R N -0.034 120.428 120.500 -0.063 0.000 2.680 149 R HA 0.510 4.850 4.340 -0.000 0.000 0.269 149 R C -0.848 175.419 176.300 -0.054 0.000 1.026 149 R CA -0.231 55.839 56.100 -0.050 0.000 0.889 149 R CB 2.055 32.330 30.300 -0.043 0.000 1.241 149 R HN 0.835 nan 8.270 nan 0.000 0.463 150 S N 2.848 118.528 115.700 -0.034 0.000 2.580 150 S HA 0.371 4.841 4.470 -0.000 0.000 0.274 150 S C 0.137 174.736 174.600 -0.001 0.000 1.329 150 S CA -0.545 57.643 58.200 -0.019 0.000 1.036 150 S CB 0.288 63.487 63.200 -0.003 0.000 0.919 150 S HN 0.395 nan 8.310 nan 0.000 0.515 151 I N 5.744 126.333 120.570 0.032 0.000 2.452 151 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 151 I C -1.898 174.266 176.117 0.079 0.000 1.079 151 I CA -2.353 58.989 61.300 0.070 0.000 1.387 151 I CB 0.057 38.158 38.000 0.167 0.000 1.404 151 I HN 0.475 nan 8.210 nan 0.000 0.522 152 P HA 0.040 nan 4.420 nan 0.000 0.267 152 P C 1.157 178.513 177.300 0.092 0.000 1.200 152 P CA 0.050 63.191 63.100 0.068 0.000 0.772 152 P CB 0.429 32.166 31.700 0.061 0.000 0.855 153 T N -0.375 114.220 114.554 0.069 0.000 2.897 153 T HA -0.206 4.144 4.350 -0.000 0.000 0.271 153 T C 1.228 175.968 174.700 0.066 0.000 1.084 153 T CA 1.286 63.424 62.100 0.063 0.000 1.123 153 T CB -0.479 68.417 68.868 0.046 0.000 0.865 153 T HN 0.240 nan 8.240 nan 0.000 0.496 154 K N 0.525 120.972 120.400 0.079 0.000 2.097 154 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 154 K C 2.120 178.774 176.600 0.091 0.000 1.050 154 K CA 1.280 57.614 56.287 0.078 0.000 0.938 154 K CB -0.505 32.047 32.500 0.087 0.000 0.718 154 K HN 0.547 nan 8.250 nan 0.000 0.442 155 H N 0.103 119.191 119.070 0.030 0.000 2.553 155 H HA 0.206 4.762 4.556 -0.000 0.000 0.265 155 H C -0.234 175.110 175.328 0.027 0.000 0.964 155 H CA -0.075 55.990 56.048 0.029 0.000 1.156 155 H CB 0.431 30.214 29.762 0.036 0.000 1.411 155 H HN -0.127 nan 8.280 nan 0.000 0.558 156 R N 0.967 121.518 120.500 0.086 0.000 2.490 156 R HA 0.075 4.415 4.340 -0.000 0.000 0.280 156 R C -0.362 175.929 176.300 -0.014 0.000 1.077 156 R CA -0.656 55.474 56.100 0.049 0.000 1.065 156 R CB 0.879 31.217 30.300 0.063 0.000 1.003 156 R HN 0.176 nan 8.270 nan 0.000 0.470 157 L N 2.728 123.930 121.223 -0.035 0.000 2.483 157 L HA 0.016 4.356 4.340 -0.000 0.000 0.275 157 L C -0.304 176.565 176.870 -0.000 0.000 1.220 157 L CA 0.617 55.430 54.840 -0.044 0.000 0.833 157 L CB 0.381 42.406 42.059 -0.056 0.000 1.102 157 L HN 0.552 nan 8.230 nan 0.000 0.490 158 N N 3.416 122.118 118.700 0.004 0.000 2.384 158 N HA 0.483 5.223 4.740 -0.000 0.000 0.301 158 N C -2.204 173.333 175.510 0.044 0.000 1.133 158 N CA -1.258 51.805 53.050 0.021 0.000 0.853 158 N CB 0.990 39.479 38.487 0.003 0.000 1.241 158 N HN 0.330 nan 8.380 nan 0.000 0.502 159 P HA -0.135 nan 4.420 nan 0.000 0.217 159 P C 0.624 177.879 177.300 -0.075 0.000 1.150 159 P CA 1.250 64.383 63.100 0.055 0.000 0.832 159 P CB 0.198 31.927 31.700 0.048 0.000 0.787 160 A N -0.401 122.381 122.820 -0.063 0.000 1.929 160 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 160 A C 1.836 179.381 177.584 -0.066 0.000 1.176 160 A CA 2.044 54.027 52.037 -0.090 0.000 0.628 160 A CB -1.446 17.520 19.000 -0.056 0.000 0.816 160 A HN 0.104 nan 8.150 nan 0.000 0.444 161 D N -0.304 120.082 120.400 -0.023 0.000 2.183 161 D HA 0.121 4.761 4.640 -0.000 0.000 0.203 161 D C 2.150 178.480 176.300 0.051 0.000 0.969 161 D CA 1.120 55.123 54.000 0.005 0.000 0.842 161 D CB -0.061 40.735 40.800 -0.007 0.000 0.957 161 D HN 0.439 nan 8.370 nan 0.000 0.484 162 A N 0.167 123.027 122.820 0.067 0.000 1.855 162 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 162 A C 2.341 180.016 177.584 0.152 0.000 1.191 162 A CA 0.920 53.070 52.037 0.188 0.000 0.613 162 A CB -0.838 18.368 19.000 0.343 0.000 0.829 162 A HN 0.111 nan 8.150 nan 0.000 0.442 163 V N 0.167 119.992 119.914 -0.148 0.000 2.287 163 V HA -0.306 3.813 4.120 -0.000 0.000 0.248 163 V C 3.072 179.092 176.094 -0.123 0.000 1.053 163 V CA 2.109 64.202 62.300 -0.345 0.000 1.027 163 V CB -1.352 30.141 31.823 -0.550 0.000 0.646 163 V HN 0.630 nan 8.190 nan 0.000 0.447 164 A N -0.331 122.452 122.820 -0.061 0.000 1.865 164 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 164 A C 2.130 179.736 177.584 0.036 0.000 1.191 164 A CA 2.253 54.278 52.037 -0.019 0.000 0.623 164 A CB -0.818 18.182 19.000 -0.000 0.000 0.826 164 A HN 0.543 nan 8.150 nan 0.000 0.444 165 F N 0.768 120.702 119.950 -0.027 0.000 2.095 165 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 165 F C 1.951 177.761 175.800 0.018 0.000 1.104 165 F CA 1.992 59.995 58.000 0.004 0.000 1.232 165 F CB -0.286 38.732 39.000 0.029 0.000 0.987 165 F HN 0.208 nan 8.300 nan 0.000 0.475 166 I N 0.226 120.815 120.570 0.032 0.000 2.163 166 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 166 I C 2.466 178.507 176.117 -0.126 0.000 1.081 166 I CA 1.849 63.110 61.300 -0.065 0.000 1.353 166 I CB -0.823 37.179 38.000 0.003 0.000 1.054 166 I HN 0.189 nan 8.210 nan 0.000 0.407 167 E N 0.598 120.735 120.200 -0.105 0.000 2.160 167 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 167 E C 1.942 178.463 176.600 -0.131 0.000 0.991 167 E CA 1.196 57.531 56.400 -0.109 0.000 0.810 167 E CB 0.003 29.638 29.700 -0.108 0.000 0.742 167 E HN 0.282 nan 8.360 nan 0.000 0.466 168 S N -0.399 115.206 115.700 -0.158 0.000 2.720 168 S HA -0.000 4.470 4.470 -0.000 0.000 0.222 168 S C -0.457 174.001 174.600 -0.236 0.000 0.958 168 S CA 0.477 58.570 58.200 -0.179 0.000 0.943 168 S CB -0.044 63.062 63.200 -0.157 0.000 0.779 168 S HN 0.153 nan 8.310 nan 0.000 0.526 169 T N 1.293 115.720 114.554 -0.212 0.000 3.233 169 T HA 0.314 4.664 4.350 -0.000 0.000 0.324 169 T C -1.030 173.711 174.700 0.069 0.000 0.992 169 T CA -0.539 61.478 62.100 -0.137 0.000 1.414 169 T CB 0.066 68.847 68.868 -0.145 0.000 0.935 169 T HN 0.278 nan 8.240 nan 0.000 0.544 170 Y N 0.456 120.699 120.300 -0.096 0.000 4.729 170 Y HA -0.269 4.281 4.550 -0.000 0.000 0.239 170 Y C 0.448 176.304 175.900 -0.072 0.000 1.043 170 Y CA 1.080 59.136 58.100 -0.073 0.000 2.045 170 Y CB -2.074 36.349 38.460 -0.061 0.000 1.599 170 Y HN 0.865 nan 8.280 nan 0.000 0.655 171 D N -3.457 116.945 120.400 0.003 0.000 2.725 171 D HA 0.605 5.245 4.640 -0.000 0.000 0.292 171 D C -0.646 175.621 176.300 -0.054 0.000 1.288 171 D CA -0.779 53.209 54.000 -0.021 0.000 0.784 171 D CB 0.924 41.712 40.800 -0.020 0.000 1.308 171 D HN -0.077 nan 8.370 nan 0.000 0.429 172 V N -0.312 119.570 119.914 -0.053 0.000 3.556 172 V HA 0.419 4.539 4.120 -0.000 0.000 0.292 172 V C 1.089 177.141 176.094 -0.070 0.000 1.030 172 V CA -0.006 62.258 62.300 -0.060 0.000 1.009 172 V CB 0.827 32.621 31.823 -0.048 0.000 1.242 172 V HN 0.872 nan 8.190 nan 0.000 0.431 173 E N -0.319 119.837 120.200 -0.074 0.000 3.497 173 E HA 0.319 4.669 4.350 -0.000 0.000 0.384 173 E C 0.196 176.760 176.600 -0.060 0.000 0.451 173 E CA -0.469 55.877 56.400 -0.091 0.000 2.217 173 E CB -0.346 29.283 29.700 -0.119 0.000 2.185 173 E HN 0.217 nan 8.360 nan 0.000 0.461 174 V N 0.000 119.875 119.914 -0.064 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 174 V CB 0.000 31.801 31.823 -0.036 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556