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 1k9m_1_F 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 0.000 175.870 175.800 0.116 0.000 0.967 10 F CA 0.000 58.068 58.000 0.113 0.000 1.383 10 F CB 0.000 39.071 39.000 0.118 0.000 1.145 11 H N 2.279 120.534 119.070 -1.359 0.000 2.190 11 H HA 0.264 4.820 4.556 -0.000 0.000 0.357 11 H C 1.193 176.304 175.328 -0.361 0.000 1.993 11 H CA 1.034 56.643 56.048 -0.731 0.000 1.395 11 H CB 0.005 29.218 29.762 -0.915 0.000 1.620 11 H HN 0.758 nan 8.280 nan 0.000 0.530 12 E N -1.951 117.913 120.200 -0.559 0.000 5.086 12 E HA -0.217 4.133 4.350 -0.000 0.000 0.187 12 E C 0.893 177.363 176.600 -0.216 0.000 1.056 12 E CA 1.586 57.715 56.400 -0.451 0.000 2.105 12 E CB -0.770 28.523 29.700 -0.679 0.000 1.787 12 E HN 0.561 nan 8.360 nan 0.000 0.445 13 M N -0.423 119.069 119.600 -0.179 0.000 2.356 13 M HA 0.229 4.709 4.480 -0.000 0.000 0.262 13 M C 1.251 177.568 176.300 0.028 0.000 1.097 13 M CA 0.373 55.642 55.300 -0.051 0.000 0.991 13 M CB 0.572 33.156 32.600 -0.025 0.000 1.450 13 M HN 0.078 nan 8.290 nan 0.000 0.495 14 R N 0.820 121.316 120.500 -0.007 0.000 2.453 14 R HA 0.158 4.498 4.340 -0.000 0.000 0.233 14 R C 0.046 176.324 176.300 -0.036 0.000 0.895 14 R CA 0.168 56.282 56.100 0.024 0.000 1.028 14 R CB 0.795 31.164 30.300 0.115 0.000 1.255 14 R HN 0.539 nan 8.270 nan 0.000 0.571 15 E N 2.670 122.844 120.200 -0.043 0.000 2.290 15 E HA 0.250 4.600 4.350 -0.000 0.000 0.277 15 E C -2.371 174.121 176.600 -0.180 0.000 1.035 15 E CA -2.091 54.275 56.400 -0.056 0.000 0.873 15 E CB 0.400 30.105 29.700 0.008 0.000 1.029 15 E HN -0.170 nan 8.360 nan 0.000 0.419 16 P HA -0.130 nan 4.420 nan 0.000 0.272 16 P C -0.732 176.064 177.300 -0.840 0.000 1.225 16 P CA 0.407 63.128 63.100 -0.631 0.000 0.800 16 P CB 0.347 31.541 31.700 -0.842 0.000 0.894 17 R N -0.698 119.332 120.500 -0.783 0.000 2.739 17 R HA 0.457 4.797 4.340 -0.000 0.000 0.266 17 R C -1.580 174.602 176.300 -0.198 0.000 1.044 17 R CA -0.836 55.017 56.100 -0.413 0.000 0.885 17 R CB 0.370 30.566 30.300 -0.173 0.000 1.260 17 R HN 0.183 nan 8.270 nan 0.000 0.477 18 I N 1.760 122.348 120.570 0.030 0.000 2.352 18 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 18 I C -0.039 176.085 176.117 0.012 0.000 1.036 18 I CA -0.010 61.336 61.300 0.076 0.000 1.336 18 I CB 1.310 39.414 38.000 0.174 0.000 1.407 18 I HN 0.587 nan 8.210 nan 0.000 0.497 19 E N 9.282 129.463 120.200 -0.032 0.000 2.141 19 E HA 0.245 4.595 4.350 -0.000 0.000 0.259 19 E C -0.992 175.584 176.600 -0.041 0.000 0.883 19 E CA -0.712 55.661 56.400 -0.044 0.000 0.744 19 E CB 0.841 30.480 29.700 -0.102 0.000 1.150 19 E HN 0.601 nan 8.360 nan 0.000 0.420 20 K N -0.113 120.273 120.400 -0.025 0.000 7.559 20 K HA -0.144 4.176 4.320 -0.000 0.000 0.589 20 K C -1.829 174.732 176.600 -0.066 0.000 2.590 20 K CA 0.379 56.639 56.287 -0.045 0.000 2.018 20 K CB -0.959 31.513 32.500 -0.047 0.000 2.068 20 K HN 0.160 nan 8.250 nan 0.000 0.260 21 V N 3.241 123.097 119.914 -0.097 0.000 2.482 21 V HA 0.335 4.455 4.120 -0.000 0.000 0.295 21 V C -0.344 175.626 176.094 -0.207 0.000 1.026 21 V CA -0.924 61.293 62.300 -0.139 0.000 0.856 21 V CB 1.824 33.587 31.823 -0.100 0.000 1.001 21 V HN 0.543 nan 8.190 nan 0.000 0.424 22 V N 5.916 125.711 119.914 -0.199 0.000 2.348 22 V HA 0.355 4.474 4.120 -0.000 0.000 0.270 22 V C 0.134 176.104 176.094 -0.206 0.000 1.037 22 V CA -0.520 61.667 62.300 -0.188 0.000 0.872 22 V CB 1.632 33.367 31.823 -0.147 0.000 1.002 22 V HN 0.739 nan 8.190 nan 0.000 0.464 23 V N 3.522 123.299 119.914 -0.229 0.000 2.311 23 V HA 0.631 4.751 4.120 -0.000 0.000 0.275 23 V C -0.291 175.761 176.094 -0.071 0.000 1.022 23 V CA -0.251 61.930 62.300 -0.197 0.000 0.830 23 V CB 0.977 32.604 31.823 -0.326 0.000 1.012 23 V HN 0.983 nan 8.190 nan 0.000 0.452 24 H N 6.113 125.095 119.070 -0.146 0.000 2.717 24 H HA 0.616 5.172 4.556 -0.000 0.000 0.366 24 H C -1.695 173.579 175.328 -0.090 0.000 1.132 24 H CA -1.465 54.517 56.048 -0.110 0.000 1.180 24 H CB 2.329 32.029 29.762 -0.104 0.000 1.678 24 H HN 0.695 nan 8.280 nan 0.000 0.537 25 M N 3.650 122.814 119.600 -0.726 0.000 2.060 25 M HA 0.237 4.717 4.480 -0.000 0.000 0.342 25 M C 0.596 176.425 176.300 -0.785 0.000 1.031 25 M CA -0.719 54.192 55.300 -0.648 0.000 0.981 25 M CB 1.497 33.926 32.600 -0.285 0.000 1.376 25 M HN 0.832 nan 8.290 nan 0.000 0.397 26 G N 5.056 113.314 108.800 -0.902 0.000 2.852 26 G HA2 0.338 4.298 3.960 -0.000 0.000 0.280 26 G HA3 0.338 4.298 3.960 -0.000 0.000 0.280 26 G C 0.256 175.056 174.900 -0.166 0.000 0.731 26 G CA -0.262 44.685 45.100 -0.255 0.000 2.037 26 G HN 0.652 nan 8.290 nan 0.000 0.560 27 I N 0.449 120.903 120.570 -0.195 0.000 3.394 27 I HA 0.360 4.530 4.170 -0.000 0.000 0.264 27 I C 1.562 177.505 176.117 -0.290 0.000 1.184 27 I CA -0.391 60.761 61.300 -0.248 0.000 0.890 27 I CB 0.923 38.760 38.000 -0.272 0.000 1.619 27 I HN 0.293 nan 8.210 nan 0.000 0.820 28 G N -0.102 108.363 108.800 -0.558 0.000 3.863 28 G HA2 0.459 4.419 3.960 -0.000 0.000 0.290 28 G HA3 0.459 4.419 3.960 -0.000 0.000 0.290 28 G C -0.433 174.223 174.900 -0.406 0.000 1.018 28 G CA 0.085 44.946 45.100 -0.400 0.000 0.824 28 G HN 0.857 nan 8.290 nan 0.000 0.507 36 N N 0.459 119.167 118.700 0.013 0.000 2.322 36 N HA -0.203 4.537 4.740 -0.000 0.000 0.189 36 N C 1.480 176.989 175.510 -0.001 0.000 1.012 36 N CA 2.218 55.272 53.050 0.005 0.000 0.880 36 N CB -0.675 37.817 38.487 0.009 0.000 0.967 36 N HN 1.137 nan 8.380 nan 0.000 0.439 37 A N 0.861 123.678 122.820 -0.006 0.000 2.019 37 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 37 A C 2.124 179.694 177.584 -0.023 0.000 1.164 37 A CA 1.139 53.164 52.037 -0.020 0.000 0.644 37 A CB -0.537 18.439 19.000 -0.040 0.000 0.805 37 A HN 0.450 nan 8.150 nan 0.000 0.449 38 E N 0.416 120.604 120.200 -0.021 0.000 2.065 38 E HA -0.251 4.099 4.350 -0.000 0.000 0.201 38 E C 1.438 178.029 176.600 -0.014 0.000 1.016 38 E CA 1.393 57.781 56.400 -0.021 0.000 0.818 38 E CB -0.346 29.345 29.700 -0.016 0.000 0.749 38 E HN 0.619 nan 8.360 nan 0.000 0.453 39 D N 0.887 121.282 120.400 -0.008 0.000 2.192 39 D HA -0.244 4.396 4.640 -0.000 0.000 0.189 39 D C 2.208 178.508 176.300 0.001 0.000 1.007 39 D CA 1.943 55.941 54.000 -0.003 0.000 0.859 39 D CB -0.622 40.177 40.800 -0.002 0.000 0.936 39 D HN 0.422 nan 8.370 nan 0.000 0.447 40 I N -1.452 119.118 120.570 0.001 0.000 2.315 40 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 40 I C 2.568 178.695 176.117 0.016 0.000 1.117 40 I CA 0.974 62.279 61.300 0.009 0.000 1.404 40 I CB -0.536 37.468 38.000 0.007 0.000 1.071 40 I HN -0.067 nan 8.210 nan 0.000 0.419 41 L N 1.665 122.888 121.223 0.000 0.000 2.046 41 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 41 L C 2.859 179.728 176.870 -0.002 0.000 1.077 41 L CA 1.611 56.448 54.840 -0.006 0.000 0.747 41 L CB -1.012 41.026 42.059 -0.035 0.000 0.896 41 L HN 0.439 nan 8.230 nan 0.000 0.432 42 G N -0.440 108.358 108.800 -0.004 0.000 2.442 42 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 42 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 42 G C 1.408 176.317 174.900 0.016 0.000 1.141 42 G CA 0.683 45.782 45.100 -0.002 0.000 0.763 42 G HN 0.444 nan 8.290 nan 0.000 0.554 43 E N -0.332 119.883 120.200 0.026 0.000 2.086 43 E HA 0.111 4.461 4.350 -0.000 0.000 0.190 43 E C 2.329 178.970 176.600 0.068 0.000 0.975 43 E CA 0.115 56.538 56.400 0.037 0.000 0.813 43 E CB -0.059 29.658 29.700 0.028 0.000 0.768 43 E HN 0.440 nan 8.360 nan 0.000 0.457 44 I N 1.623 122.248 120.570 0.092 0.000 2.454 44 I HA -0.233 3.937 4.170 -0.000 0.000 0.254 44 I C 2.181 178.479 176.117 0.301 0.000 1.156 44 I CA 1.600 63.007 61.300 0.178 0.000 1.433 44 I CB 0.016 38.145 38.000 0.214 0.000 1.082 44 I HN 0.232 nan 8.210 nan 0.000 0.432 45 T N -3.325 111.325 114.554 0.159 0.000 3.156 45 T HA 0.363 4.713 4.350 -0.000 0.000 0.236 45 T C 1.423 176.163 174.700 0.067 0.000 0.978 45 T CA 0.610 62.763 62.100 0.088 0.000 1.240 45 T CB 0.477 69.272 68.868 -0.122 0.000 0.951 45 T HN 0.360 nan 8.240 nan 0.000 0.420 46 G N 1.472 110.289 108.800 0.028 0.000 2.198 46 G HA2 0.018 3.978 3.960 -0.000 0.000 0.156 46 G HA3 0.018 3.978 3.960 -0.000 0.000 0.156 46 G C -0.244 174.657 174.900 0.001 0.000 1.012 46 G CA 0.030 45.143 45.100 0.022 0.000 0.692 46 G HN 1.032 nan 8.290 nan 0.000 0.492 47 Q N -0.348 119.443 119.800 -0.014 0.000 2.391 47 Q HA 0.715 5.055 4.340 -0.000 0.000 0.279 47 Q C 0.028 176.012 176.000 -0.027 0.000 1.028 47 Q CA -1.285 54.506 55.803 -0.020 0.000 0.836 47 Q CB 0.956 29.677 28.738 -0.027 0.000 1.414 47 Q HN 0.182 nan 8.270 nan 0.000 0.397 48 M N 2.162 121.750 119.600 -0.021 0.000 2.219 48 M HA 0.055 4.535 4.480 -0.000 0.000 0.340 48 M C -2.028 174.254 176.300 -0.030 0.000 1.135 48 M CA -0.276 55.011 55.300 -0.022 0.000 0.976 48 M CB -0.418 32.172 32.600 -0.018 0.000 1.713 48 M HN 0.518 nan 8.290 nan 0.000 0.457 49 P HA 0.471 nan 4.420 nan 0.000 0.280 49 P C -1.157 176.128 177.300 -0.024 0.000 1.272 49 P CA -0.649 62.432 63.100 -0.031 0.000 0.819 49 P CB 1.004 32.687 31.700 -0.029 0.000 1.122 50 V N 1.596 121.497 119.914 -0.022 0.000 2.680 50 V HA 0.359 4.479 4.120 -0.000 0.000 0.309 50 V C 0.326 176.415 176.094 -0.009 0.000 1.052 50 V CA -0.912 61.377 62.300 -0.017 0.000 0.908 50 V CB 1.848 33.659 31.823 -0.021 0.000 1.001 50 V HN 0.464 nan 8.190 nan 0.000 0.431 51 R N 2.012 122.507 120.500 -0.008 0.000 2.784 51 R HA 0.278 4.618 4.340 -0.000 0.000 0.266 51 R C -0.212 176.089 176.300 0.001 0.000 1.044 51 R CA 0.042 56.139 56.100 -0.004 0.000 1.151 51 R CB 0.139 30.435 30.300 -0.007 0.000 1.037 51 R HN 0.664 nan 8.270 nan 0.000 0.478 52 T N 3.339 117.897 114.554 0.007 0.000 3.064 52 T HA 0.232 4.582 4.350 -0.000 0.000 0.367 52 T C 0.038 174.739 174.700 0.001 0.000 1.202 52 T CA -0.619 61.488 62.100 0.012 0.000 1.133 52 T CB 0.758 69.658 68.868 0.053 0.000 1.074 52 T HN 0.215 nan 8.240 nan 0.000 0.519 53 K N 1.624 122.020 120.400 -0.007 0.000 2.180 53 K HA 0.697 5.017 4.320 -0.000 0.000 0.251 53 K C 0.201 176.797 176.600 -0.008 0.000 1.014 53 K CA -0.525 55.758 56.287 -0.008 0.000 0.913 53 K CB 0.626 33.120 32.500 -0.009 0.000 1.008 53 K HN 0.567 nan 8.250 nan 0.000 0.490 54 A N 1.435 124.251 122.820 -0.006 0.000 2.430 54 A HA 0.518 4.838 4.320 -0.000 0.000 0.300 54 A C -1.055 176.527 177.584 -0.003 0.000 1.124 54 A CA -0.809 51.225 52.037 -0.005 0.000 0.766 54 A CB 1.120 20.119 19.000 -0.001 0.000 1.328 54 A HN 0.611 nan 8.150 nan 0.000 0.424 55 K N 0.691 121.089 120.400 -0.003 0.000 2.208 55 K HA 0.723 5.043 4.320 -0.000 0.000 0.247 55 K C -0.945 175.658 176.600 0.005 0.000 0.953 55 K CA -0.693 55.593 56.287 -0.001 0.000 0.837 55 K CB 1.621 34.118 32.500 -0.005 0.000 1.131 55 K HN 0.783 nan 8.250 nan 0.000 0.431 56 R N -0.224 120.281 120.500 0.007 0.000 0.993 56 R HA -0.117 4.223 4.340 -0.000 0.000 0.431 56 R C -1.054 175.258 176.300 0.020 0.000 1.365 56 R CA 0.305 56.413 56.100 0.012 0.000 1.251 56 R CB -0.945 29.361 30.300 0.010 0.000 3.538 56 R HN 0.664 nan 8.270 nan 0.000 0.512 57 T N 2.596 117.164 114.554 0.024 0.000 2.771 57 T HA 0.565 4.915 4.350 -0.000 0.000 0.291 57 T C -0.194 174.528 174.700 0.038 0.000 0.954 57 T CA -0.521 61.601 62.100 0.037 0.000 1.045 57 T CB 1.235 70.125 68.868 0.036 0.000 0.917 57 T HN 0.286 nan 8.240 nan 0.000 0.484 58 V N 1.992 121.937 119.914 0.052 0.000 3.114 58 V HA 0.527 4.647 4.120 -0.000 0.000 0.308 58 V C 1.494 177.627 176.094 0.066 0.000 1.168 58 V CA -0.805 61.524 62.300 0.048 0.000 1.015 58 V CB 2.033 33.880 31.823 0.039 0.000 1.050 58 V HN 0.899 nan 8.190 nan 0.000 0.433 59 G N 0.781 109.608 108.800 0.045 0.000 2.475 59 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.220 59 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.220 59 G C 0.655 175.596 174.900 0.069 0.000 1.125 59 G CA 1.034 46.157 45.100 0.037 0.000 0.755 59 G HN 0.945 nan 8.290 nan 0.000 0.565 60 E N -0.052 120.200 120.200 0.086 0.000 3.079 60 E HA 0.119 4.469 4.350 -0.000 0.000 0.267 60 E C 0.294 177.026 176.600 0.220 0.000 1.509 60 E CA -0.715 55.757 56.400 0.119 0.000 1.630 60 E CB -1.224 28.527 29.700 0.085 0.000 1.373 60 E HN 0.448 nan 8.360 nan 0.000 0.439 61 F N 1.090 121.054 119.950 0.023 0.000 3.082 61 F HA -0.285 4.242 4.527 -0.000 0.000 0.272 61 F C -0.225 175.592 175.800 0.029 0.000 0.936 61 F CA 0.327 58.341 58.000 0.024 0.000 0.920 61 F CB -0.303 38.713 39.000 0.026 0.000 0.901 61 F HN 0.294 nan 8.300 nan 0.000 0.695 62 D N 1.566 122.103 120.400 0.228 0.000 2.483 62 D HA 0.262 4.902 4.640 -0.000 0.000 0.281 62 D C 0.878 177.238 176.300 0.101 0.000 1.174 62 D CA -0.238 53.829 54.000 0.110 0.000 0.938 62 D CB -0.151 40.692 40.800 0.072 0.000 1.002 62 D HN 0.431 nan 8.370 nan 0.000 0.501 63 I N -0.980 119.664 120.570 0.122 0.000 3.526 63 I HA 0.341 4.511 4.170 -0.000 0.000 0.294 63 I C 1.119 177.269 176.117 0.056 0.000 1.229 63 I CA -0.522 60.835 61.300 0.096 0.000 1.408 63 I CB 0.025 38.104 38.000 0.132 0.000 1.127 63 I HN -0.059 nan 8.210 nan 0.000 0.439 64 R N 3.025 123.548 120.500 0.039 0.000 2.480 64 R HA -0.078 4.262 4.340 -0.000 0.000 0.303 64 R C 1.169 177.476 176.300 0.012 0.000 0.985 64 R CA 0.390 56.499 56.100 0.015 0.000 1.051 64 R CB 0.570 30.864 30.300 -0.009 0.000 0.935 64 R HN 0.482 nan 8.270 nan 0.000 0.410 65 E N 3.337 123.544 120.200 0.011 0.000 1.998 65 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 65 E C 0.299 176.900 176.600 0.001 0.000 0.994 65 E CA 1.152 57.556 56.400 0.007 0.000 0.835 65 E CB -0.255 29.449 29.700 0.006 0.000 0.786 65 E HN 0.768 nan 8.360 nan 0.000 0.467 66 G N 1.361 110.160 108.800 -0.001 0.000 2.356 66 G HA2 0.293 4.253 3.960 -0.000 0.000 0.273 66 G HA3 0.293 4.253 3.960 -0.000 0.000 0.273 66 G C -1.217 173.679 174.900 -0.007 0.000 1.213 66 G CA 0.200 45.297 45.100 -0.004 0.000 0.955 66 G HN 0.461 nan 8.290 nan 0.000 0.454 67 D N 1.588 121.984 120.400 -0.008 0.000 2.812 67 D HA 0.230 4.869 4.640 -0.000 0.000 0.210 67 D C -3.300 172.995 176.300 -0.008 0.000 1.260 67 D CA -1.726 52.268 54.000 -0.010 0.000 0.817 67 D CB 1.053 41.846 40.800 -0.013 0.000 1.694 67 D HN 0.080 nan 8.370 nan 0.000 0.530 68 P HA 0.325 nan 4.420 nan 0.000 0.266 68 P C 0.125 177.421 177.300 -0.007 0.000 1.215 68 P CA -0.070 63.027 63.100 -0.005 0.000 0.763 68 P CB 0.526 32.224 31.700 -0.003 0.000 0.806 69 I N 2.650 123.211 120.570 -0.015 0.000 3.578 69 I HA 0.405 4.575 4.170 -0.000 0.000 0.321 69 I C 0.561 176.650 176.117 -0.047 0.000 1.510 69 I CA -0.135 61.141 61.300 -0.041 0.000 1.002 69 I CB 0.605 38.586 38.000 -0.032 0.000 1.427 69 I HN 0.536 nan 8.210 nan 0.000 0.575 70 G N 1.395 110.175 108.800 -0.032 0.000 2.359 70 G HA2 0.503 4.463 3.960 -0.000 0.000 0.314 70 G HA3 0.503 4.463 3.960 -0.000 0.000 0.314 70 G C -1.886 173.017 174.900 0.006 0.000 1.364 70 G CA -0.102 44.976 45.100 -0.037 0.000 0.978 70 G HN 0.327 nan 8.290 nan 0.000 0.615 71 A N -0.255 122.563 122.820 -0.003 0.000 2.532 71 A HA 1.045 5.365 4.320 -0.000 0.000 0.290 71 A C -0.304 177.314 177.584 0.057 0.000 1.143 71 A CA 0.231 52.279 52.037 0.018 0.000 0.728 71 A CB 2.101 21.089 19.000 -0.019 0.000 1.317 71 A HN 1.834 nan 8.150 nan 0.000 0.414 72 K N -0.877 119.545 120.400 0.037 0.000 2.522 72 K HA 0.827 5.147 4.320 -0.000 0.000 0.275 72 K C -1.895 174.683 176.600 -0.036 0.000 1.006 72 K CA -0.797 55.510 56.287 0.033 0.000 0.890 72 K CB 2.141 34.660 32.500 0.032 0.000 1.475 72 K HN 0.617 nan 8.250 nan 0.000 0.441 73 V N 1.013 120.881 119.914 -0.077 0.000 2.655 73 V HA 0.319 4.439 4.120 -0.000 0.000 0.301 73 V C -0.994 175.014 176.094 -0.142 0.000 1.082 73 V CA -0.738 61.495 62.300 -0.110 0.000 0.899 73 V CB 1.798 33.535 31.823 -0.143 0.000 1.014 73 V HN 0.964 nan 8.190 nan 0.000 0.429 74 T N 3.444 117.931 114.554 -0.112 0.000 2.753 74 T HA 0.787 5.137 4.350 -0.000 0.000 0.297 74 T C -0.588 174.048 174.700 -0.107 0.000 0.981 74 T CA -0.457 61.577 62.100 -0.110 0.000 0.956 74 T CB 0.621 69.445 68.868 -0.074 0.000 0.936 74 T HN 0.377 nan 8.240 nan 0.000 0.463 75 L N 3.586 124.729 121.223 -0.134 0.000 2.309 75 L HA 0.656 4.996 4.340 -0.000 0.000 0.282 75 L C 0.639 177.474 176.870 -0.058 0.000 1.036 75 L CA -0.988 53.789 54.840 -0.106 0.000 0.806 75 L CB 1.506 43.469 42.059 -0.159 0.000 1.220 75 L HN 0.526 nan 8.230 nan 0.000 0.429 76 R N 1.883 122.365 120.500 -0.030 0.000 2.750 76 R HA 0.461 4.801 4.340 -0.000 0.000 0.281 76 R C -0.846 175.459 176.300 0.008 0.000 0.972 76 R CA -0.786 55.309 56.100 -0.008 0.000 0.912 76 R CB 1.954 32.251 30.300 -0.006 0.000 1.187 76 R HN 0.726 nan 8.270 nan 0.000 0.464 77 D N 0.914 121.326 120.400 0.021 0.000 3.775 77 D HA -0.251 4.389 4.640 -0.000 0.000 0.161 77 D C 0.827 177.149 176.300 0.037 0.000 1.031 77 D CA 1.551 55.569 54.000 0.029 0.000 1.081 77 D CB -0.281 40.532 40.800 0.022 0.000 0.557 77 D HN 0.723 nan 8.370 nan 0.000 0.607 78 E N 0.099 120.318 120.200 0.032 0.000 2.077 78 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 78 E C 2.161 178.788 176.600 0.045 0.000 0.989 78 E CA 1.214 57.635 56.400 0.035 0.000 0.800 78 E CB -0.146 29.569 29.700 0.026 0.000 0.746 78 E HN 0.341 nan 8.360 nan 0.000 0.452 79 M N 0.283 119.905 119.600 0.036 0.000 2.260 79 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 79 M C 2.289 178.628 176.300 0.066 0.000 1.066 79 M CA 1.218 56.542 55.300 0.041 0.000 1.082 79 M CB -0.825 31.781 32.600 0.009 0.000 1.388 79 M HN 0.139 nan 8.290 nan 0.000 0.419 80 A N -0.297 122.560 122.820 0.060 0.000 1.943 80 A HA -0.059 4.261 4.320 -0.000 0.000 0.213 80 A C 2.069 179.749 177.584 0.160 0.000 1.181 80 A CA 0.810 52.900 52.037 0.089 0.000 0.653 80 A CB -0.289 18.742 19.000 0.052 0.000 0.833 80 A HN 0.495 nan 8.150 nan 0.000 0.451 81 E N 0.242 120.507 120.200 0.109 0.000 2.006 81 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 81 E C 1.764 178.409 176.600 0.075 0.000 0.993 81 E CA 1.193 57.642 56.400 0.081 0.000 0.808 81 E CB -0.308 29.415 29.700 0.037 0.000 0.764 81 E HN 0.644 nan 8.360 nan 0.000 0.449 82 E N -0.058 120.182 120.200 0.068 0.000 2.339 82 E HA -0.225 4.125 4.350 -0.000 0.000 0.201 82 E C 1.669 178.325 176.600 0.094 0.000 1.015 82 E CA 0.871 57.304 56.400 0.055 0.000 0.841 82 E CB -0.150 29.584 29.700 0.056 0.000 0.754 82 E HN 0.220 nan 8.360 nan 0.000 0.508 83 F N 0.403 120.356 119.950 0.005 0.000 2.243 83 F HA 0.059 4.586 4.527 -0.000 0.000 0.287 83 F C 1.865 177.690 175.800 0.041 0.000 1.067 83 F CA 0.529 58.540 58.000 0.018 0.000 1.304 83 F CB -0.041 38.968 39.000 0.014 0.000 1.087 83 F HN -0.151 nan 8.300 nan 0.000 0.513 84 L N 0.458 121.782 121.223 0.169 0.000 2.265 84 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 84 L C 1.732 178.581 176.870 -0.036 0.000 1.117 84 L CA 1.002 55.903 54.840 0.103 0.000 0.782 84 L CB -0.678 41.506 42.059 0.208 0.000 0.914 84 L HN 0.283 nan 8.230 nan 0.000 0.441 85 Q N -0.598 119.157 119.800 -0.076 0.000 2.452 85 Q HA -0.074 4.266 4.340 -0.000 0.000 0.214 85 Q C 1.143 177.072 176.000 -0.119 0.000 0.966 85 Q CA 1.224 56.953 55.803 -0.123 0.000 0.964 85 Q CB 0.010 28.668 28.738 -0.133 0.000 0.992 85 Q HN 0.645 nan 8.270 nan 0.000 0.517 86 T N -6.576 107.883 114.554 -0.158 0.000 3.200 86 T HA 0.238 4.588 4.350 -0.000 0.000 0.259 86 T C 1.625 176.217 174.700 -0.180 0.000 0.855 86 T CA 0.240 62.241 62.100 -0.164 0.000 0.865 86 T CB -0.271 68.477 68.868 -0.199 0.000 1.270 86 T HN 0.117 nan 8.240 nan 0.000 0.563 87 A N 2.406 125.072 122.820 -0.257 0.000 1.832 87 A HA 0.274 4.594 4.320 -0.000 0.000 0.214 87 A C 2.203 179.826 177.584 0.065 0.000 1.200 87 A CA 1.428 53.417 52.037 -0.079 0.000 0.610 87 A CB -1.133 17.857 19.000 -0.018 0.000 0.842 87 A HN 0.421 nan 8.150 nan 0.000 0.444 88 L N -0.315 120.910 121.223 0.003 0.000 2.010 88 L HA -0.212 4.128 4.340 -0.000 0.000 0.219 88 L C -0.319 176.457 176.870 -0.157 0.000 1.077 88 L CA 2.146 56.881 54.840 -0.175 0.000 0.773 88 L CB -1.879 40.142 42.059 -0.064 0.000 0.892 88 L HN 0.242 nan 8.230 nan 0.000 0.436 89 P HA -0.190 nan 4.420 nan 0.000 0.217 89 P C 1.535 178.806 177.300 -0.048 0.000 1.148 89 P CA 1.403 64.471 63.100 -0.053 0.000 0.834 89 P CB -0.019 31.660 31.700 -0.035 0.000 0.783 90 L N -2.784 118.419 121.223 -0.034 0.000 2.627 90 L HA 0.215 4.555 4.340 -0.000 0.000 0.233 90 L C 0.981 177.861 176.870 0.016 0.000 1.144 90 L CA -0.389 54.456 54.840 0.007 0.000 0.892 90 L CB -0.528 41.557 42.059 0.044 0.000 1.039 90 L HN -0.074 nan 8.230 nan 0.000 0.442 91 A N -0.145 122.624 122.820 -0.084 0.000 2.423 91 A HA 0.614 4.934 4.320 -0.000 0.000 0.304 91 A C 0.181 177.695 177.584 -0.117 0.000 1.104 91 A CA -0.498 51.462 52.037 -0.129 0.000 0.757 91 A CB 1.486 20.179 19.000 -0.512 0.000 1.313 91 A HN 0.219 nan 8.150 nan 0.000 0.423 92 E N 0.762 120.924 120.200 -0.063 0.000 2.629 92 E HA 0.238 4.588 4.350 -0.000 0.000 0.197 92 E C 0.029 176.611 176.600 -0.030 0.000 0.955 92 E CA -0.472 55.902 56.400 -0.042 0.000 1.191 92 E CB -0.342 29.352 29.700 -0.010 0.000 1.175 92 E HN 0.583 nan 8.360 nan 0.000 0.501 93 L N 1.421 122.648 121.223 0.007 0.000 2.515 93 L HA -0.064 4.276 4.340 -0.000 0.000 0.313 93 L C 0.228 177.138 176.870 0.068 0.000 1.316 93 L CA 0.690 55.559 54.840 0.048 0.000 0.833 93 L CB -0.136 41.976 42.059 0.089 0.000 1.055 93 L HN 0.386 nan 8.230 nan 0.000 0.577 94 A N -0.248 122.656 122.820 0.140 0.000 2.452 94 A HA 0.550 4.870 4.320 -0.000 0.000 0.294 94 A C -0.345 177.384 177.584 0.242 0.000 1.010 94 A CA -0.237 51.962 52.037 0.270 0.000 0.613 94 A CB 0.182 19.235 19.000 0.088 0.000 1.363 94 A HN 1.087 nan 8.150 nan 0.000 0.463 95 T N -1.637 113.041 114.554 0.207 0.000 0.541 95 T HA 0.236 4.586 4.350 -0.000 0.000 0.774 95 T C 1.389 176.215 174.700 0.209 0.000 0.992 95 T CA 1.827 63.993 62.100 0.111 0.000 4.077 95 T CB -1.891 66.979 68.868 0.003 0.000 2.303 95 T HN 3.031 nan 8.240 nan 0.000 0.398 96 S N -0.095 115.703 115.700 0.163 0.000 2.158 96 S HA -0.496 3.974 4.470 -0.000 0.000 0.217 96 S C 1.221 175.932 174.600 0.186 0.000 1.174 96 S CA 2.311 60.597 58.200 0.143 0.000 1.743 96 S CB -1.809 61.449 63.200 0.098 0.000 2.357 96 S HN 1.691 nan 8.310 nan 0.000 0.601 97 Q N 0.451 120.394 119.800 0.238 0.000 2.329 97 Q HA 0.423 4.763 4.340 -0.000 0.000 0.208 97 Q C -0.632 175.460 176.000 0.153 0.000 0.934 97 Q CA -0.198 55.715 55.803 0.184 0.000 0.951 97 Q CB -0.053 28.782 28.738 0.162 0.000 1.017 97 Q HN 0.668 nan 8.270 nan 0.000 0.490 98 F N -0.257 119.764 119.950 0.119 0.000 2.507 98 F HA 0.294 4.821 4.527 -0.000 0.000 0.327 98 F C 0.429 176.298 175.800 0.115 0.000 1.068 98 F CA -1.089 56.999 58.000 0.147 0.000 0.965 98 F CB 1.422 40.475 39.000 0.088 0.000 1.192 98 F HN -0.043 nan 8.300 nan 0.000 0.476 99 D N 0.484 121.044 120.400 0.266 0.000 2.371 99 D HA 0.088 4.728 4.640 -0.000 0.000 0.242 99 D C 0.175 176.576 176.300 0.168 0.000 1.218 99 D CA 0.333 54.434 54.000 0.169 0.000 0.945 99 D CB 0.752 41.628 40.800 0.127 0.000 1.137 99 D HN 0.484 nan 8.370 nan 0.000 0.464 100 D N -0.988 119.478 120.400 0.110 0.000 2.349 100 D HA 0.027 4.666 4.640 -0.000 0.000 0.215 100 D C 0.610 176.958 176.300 0.080 0.000 1.016 100 D CA 0.639 54.692 54.000 0.088 0.000 0.870 100 D CB 0.321 41.160 40.800 0.065 0.000 0.917 100 D HN 0.204 nan 8.370 nan 0.000 0.524 101 T N -0.986 113.619 114.554 0.085 0.000 3.092 101 T HA 0.387 4.737 4.350 -0.000 0.000 0.258 101 T C 1.321 176.069 174.700 0.081 0.000 1.031 101 T CA 0.160 62.300 62.100 0.066 0.000 0.925 101 T CB 0.789 69.685 68.868 0.048 0.000 1.036 101 T HN 0.219 nan 8.240 nan 0.000 0.544 102 G N 2.114 111.003 108.800 0.147 0.000 2.142 102 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.225 102 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.225 102 G C -0.240 174.843 174.900 0.304 0.000 1.015 102 G CA -0.420 44.813 45.100 0.222 0.000 0.716 102 G HN 0.571 nan 8.290 nan 0.000 0.508 103 N N -0.905 117.953 118.700 0.262 0.000 2.592 103 N HA 0.902 5.641 4.740 -0.000 0.000 0.292 103 N C -0.524 175.101 175.510 0.190 0.000 1.260 103 N CA -0.515 52.656 53.050 0.203 0.000 0.910 103 N CB 1.303 39.815 38.487 0.043 0.000 1.257 103 N HN 0.684 nan 8.380 nan 0.000 0.569 104 F N -2.339 117.480 119.950 -0.218 0.000 2.704 104 F HA 0.466 4.993 4.527 -0.000 0.000 0.312 104 F C -1.425 174.280 175.800 -0.157 0.000 1.108 104 F CA -0.971 56.781 58.000 -0.414 0.000 1.005 104 F CB 1.063 39.330 39.000 -1.222 0.000 1.277 104 F HN 0.290 nan 8.300 nan 0.000 0.445 105 S N 3.504 119.107 115.700 -0.162 0.000 2.502 105 S HA 0.881 5.351 4.470 -0.000 0.000 0.304 105 S C -1.173 173.461 174.600 0.058 0.000 1.097 105 S CA -0.511 57.583 58.200 -0.177 0.000 1.045 105 S CB 0.852 63.963 63.200 -0.149 0.000 1.019 105 S HN 0.968 nan 8.310 nan 0.000 0.481 106 F N 1.807 121.722 119.950 -0.058 0.000 2.629 106 F HA 0.993 5.520 4.527 -0.000 0.000 0.316 106 F C 0.221 176.036 175.800 0.025 0.000 1.081 106 F CA -0.206 57.810 58.000 0.027 0.000 0.954 106 F CB 0.962 40.022 39.000 0.101 0.000 1.337 106 F HN 1.009 nan 8.300 nan 0.000 0.474 129 D N 4.052 124.394 120.400 -0.096 0.000 2.181 129 D HA 0.637 5.277 4.640 -0.000 0.000 0.248 129 D C -0.835 175.345 176.300 -0.201 0.000 1.020 129 D CA -0.209 53.721 54.000 -0.117 0.000 0.891 129 D CB 3.029 43.827 40.800 -0.003 0.000 1.187 129 D HN 0.249 nan 8.370 nan 0.000 0.443 130 V N 1.796 121.465 119.914 -0.408 0.000 2.509 130 V HA 0.234 4.354 4.120 -0.000 0.000 0.289 130 V C -0.304 175.419 176.094 -0.620 0.000 1.026 130 V CA -0.604 61.384 62.300 -0.520 0.000 0.872 130 V CB 1.826 33.233 31.823 -0.692 0.000 1.017 130 V HN 0.567 nan 8.190 nan 0.000 0.436 131 T N 3.242 117.558 114.554 -0.396 0.000 2.895 131 T HA 0.736 5.086 4.350 -0.000 0.000 0.283 131 T C -0.402 174.077 174.700 -0.368 0.000 1.014 131 T CA -0.722 61.144 62.100 -0.391 0.000 1.037 131 T CB 2.250 70.960 68.868 -0.262 0.000 1.006 131 T HN 0.274 nan 8.240 nan 0.000 0.468 132 V N 2.826 122.439 119.914 -0.502 0.000 2.376 132 V HA 0.373 4.493 4.120 -0.000 0.000 0.287 132 V C -0.019 175.961 176.094 -0.190 0.000 1.015 132 V CA -0.953 61.145 62.300 -0.338 0.000 0.834 132 V CB 1.182 32.753 31.823 -0.420 0.000 1.001 132 V HN 0.928 nan 8.190 nan 0.000 0.428 133 N N 4.998 123.634 118.700 -0.107 0.000 2.419 133 N HA 0.614 5.354 4.740 -0.000 0.000 0.264 133 N C -1.147 174.327 175.510 -0.060 0.000 1.031 133 N CA -0.503 52.496 53.050 -0.084 0.000 0.951 133 N CB 0.869 39.294 38.487 -0.102 0.000 1.101 133 N HN 0.566 nan 8.380 nan 0.000 0.488 134 L N 3.216 124.416 121.223 -0.040 0.000 2.342 134 L HA 0.772 5.112 4.340 -0.000 0.000 0.271 134 L C -0.365 176.397 176.870 -0.180 0.000 1.008 134 L CA -0.824 53.980 54.840 -0.061 0.000 0.818 134 L CB 1.882 43.981 42.059 0.067 0.000 1.296 134 L HN 0.275 nan 8.230 nan 0.000 0.427 135 V N 1.579 121.344 119.914 -0.249 0.000 3.301 135 V HA 0.463 4.583 4.120 -0.000 0.000 0.291 135 V C -1.508 174.433 176.094 -0.255 0.000 1.549 135 V CA -0.788 61.335 62.300 -0.295 0.000 1.061 135 V CB 2.855 34.355 31.823 -0.539 0.000 1.154 135 V HN 0.871 nan 8.190 nan 0.000 0.466 136 R N 2.582 122.950 120.500 -0.220 0.000 2.536 136 R HA 0.558 4.898 4.340 -0.000 0.000 0.279 136 R C -2.130 174.151 176.300 -0.032 0.000 1.001 136 R CA -1.424 54.566 56.100 -0.184 0.000 1.027 136 R CB 0.367 30.479 30.300 -0.315 0.000 1.096 136 R HN 0.439 nan 8.270 nan 0.000 0.502 137 P HA -0.287 nan 4.420 nan 0.000 0.233 137 P C 0.820 178.196 177.300 0.126 0.000 1.146 137 P CA 2.324 65.459 63.100 0.058 0.000 0.931 137 P CB -0.096 31.628 31.700 0.039 0.000 0.777 138 G N -3.106 105.830 108.800 0.226 0.000 3.562 138 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.279 138 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.279 138 G C 0.625 175.653 174.900 0.213 0.000 1.314 138 G CA -0.261 44.948 45.100 0.182 0.000 1.189 138 G HN 0.195 nan 8.290 nan 0.000 0.562 139 Y N 0.894 121.232 120.300 0.063 0.000 2.373 139 Y HA -0.016 4.534 4.550 -0.000 0.000 0.293 139 Y C 2.622 178.536 175.900 0.024 0.000 1.129 139 Y CA 0.872 58.998 58.100 0.043 0.000 1.226 139 Y CB 0.053 38.524 38.460 0.018 0.000 1.000 139 Y HN 0.336 nan 8.280 nan 0.000 0.549 140 R N -0.324 120.205 120.500 0.049 0.000 2.170 140 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 140 R C 1.747 177.985 176.300 -0.105 0.000 1.145 140 R CA 1.571 57.647 56.100 -0.040 0.000 0.984 140 R CB -0.507 29.797 30.300 0.006 0.000 0.869 140 R HN 0.291 nan 8.270 nan 0.000 0.455 141 V N 0.842 120.706 119.914 -0.083 0.000 2.453 141 V HA -0.243 3.877 4.120 -0.000 0.000 0.252 141 V C 2.206 178.219 176.094 -0.135 0.000 1.068 141 V CA 2.024 64.273 62.300 -0.084 0.000 1.070 141 V CB -0.491 31.302 31.823 -0.051 0.000 0.664 141 V HN 0.574 nan 8.190 nan 0.000 0.461 142 A N -1.800 120.870 122.820 -0.250 0.000 2.267 142 A HA 0.129 4.449 4.320 -0.000 0.000 0.213 142 A C 1.947 179.356 177.584 -0.292 0.000 1.192 142 A CA 0.223 52.089 52.037 -0.285 0.000 0.851 142 A CB 0.058 18.823 19.000 -0.391 0.000 0.881 142 A HN 0.339 nan 8.150 nan 0.000 0.494 143 K N 0.284 120.514 120.400 -0.284 0.000 2.380 143 K HA 0.110 4.430 4.320 -0.000 0.000 0.198 143 K C 0.700 177.240 176.600 -0.100 0.000 1.070 143 K CA 0.083 56.258 56.287 -0.187 0.000 1.040 143 K CB 0.366 32.759 32.500 -0.178 0.000 0.903 143 K HN 0.753 nan 8.250 nan 0.000 0.549 144 R N 0.633 121.079 120.500 -0.090 0.000 2.652 144 R HA 0.212 4.552 4.340 -0.000 0.000 0.271 144 R C 0.105 176.375 176.300 -0.050 0.000 1.129 144 R CA -0.340 55.726 56.100 -0.056 0.000 1.200 144 R CB 0.376 30.647 30.300 -0.047 0.000 1.146 144 R HN -0.297 nan 8.270 nan 0.000 0.581 145 D N 0.156 120.534 120.400 -0.036 0.000 2.146 145 D HA -0.019 4.621 4.640 -0.000 0.000 0.209 145 D C -0.158 176.125 176.300 -0.029 0.000 0.973 145 D CA 1.212 55.194 54.000 -0.031 0.000 0.860 145 D CB 0.028 40.814 40.800 -0.024 0.000 1.015 145 D HN 0.386 nan 8.370 nan 0.000 0.465 146 K N 0.819 121.203 120.400 -0.026 0.000 2.350 146 K HA 0.442 4.762 4.320 -0.000 0.000 0.279 146 K C 0.545 177.128 176.600 -0.027 0.000 1.027 146 K CA 0.194 56.467 56.287 -0.024 0.000 0.969 146 K CB 0.959 33.447 32.500 -0.020 0.000 0.954 146 K HN 0.052 nan 8.250 nan 0.000 0.474 147 A N 1.564 124.369 122.820 -0.025 0.000 2.714 147 A HA -0.235 4.085 4.320 -0.000 0.000 0.305 147 A C 0.683 178.247 177.584 -0.033 0.000 1.520 147 A CA 1.092 53.113 52.037 -0.026 0.000 0.879 147 A CB -2.408 16.578 19.000 -0.023 0.000 0.976 147 A HN 0.871 nan 8.150 nan 0.000 0.487 148 S N -1.481 114.195 115.700 -0.039 0.000 2.580 148 S HA 0.550 5.020 4.470 -0.000 0.000 0.261 148 S C 0.183 174.754 174.600 -0.048 0.000 1.366 148 S CA 0.763 58.931 58.200 -0.053 0.000 0.996 148 S CB 1.008 64.172 63.200 -0.061 0.000 0.902 148 S HN 1.312 nan 8.310 nan 0.000 0.566 149 R N -0.681 119.783 120.500 -0.059 0.000 2.712 149 R HA 0.494 4.834 4.340 -0.000 0.000 0.272 149 R C -1.218 175.052 176.300 -0.050 0.000 1.032 149 R CA -0.266 55.807 56.100 -0.045 0.000 0.874 149 R CB 1.687 31.966 30.300 -0.035 0.000 1.256 149 R HN 0.817 nan 8.270 nan 0.000 0.468 150 S N 1.732 117.416 115.700 -0.028 0.000 2.586 150 S HA 0.469 4.939 4.470 -0.000 0.000 0.274 150 S C -0.017 174.591 174.600 0.012 0.000 1.281 150 S CA -0.680 57.512 58.200 -0.014 0.000 1.035 150 S CB 0.470 63.672 63.200 0.002 0.000 0.962 150 S HN 0.381 nan 8.310 nan 0.000 0.512 151 I N 4.984 125.582 120.570 0.048 0.000 2.471 151 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 151 I C -1.952 174.229 176.117 0.106 0.000 1.079 151 I CA -2.347 59.018 61.300 0.108 0.000 1.398 151 I CB 0.043 38.168 38.000 0.207 0.000 1.403 151 I HN 0.474 nan 8.210 nan 0.000 0.530 152 P HA 0.033 nan 4.420 nan 0.000 0.266 152 P C 1.162 178.526 177.300 0.107 0.000 1.195 152 P CA 0.077 63.228 63.100 0.086 0.000 0.768 152 P CB 0.411 32.154 31.700 0.072 0.000 0.838 153 T N 0.450 115.050 114.554 0.076 0.000 2.737 153 T HA -0.248 4.102 4.350 -0.000 0.000 0.269 153 T C 1.281 176.026 174.700 0.075 0.000 1.040 153 T CA 1.441 63.581 62.100 0.068 0.000 1.142 153 T CB -0.535 68.363 68.868 0.049 0.000 0.861 153 T HN 0.240 nan 8.240 nan 0.000 0.456 154 K N 0.585 121.036 120.400 0.085 0.000 2.057 154 K HA -0.014 4.306 4.320 -0.000 0.000 0.206 154 K C 2.184 178.860 176.600 0.127 0.000 1.050 154 K CA 1.392 57.734 56.287 0.091 0.000 0.935 154 K CB -0.701 31.851 32.500 0.088 0.000 0.715 154 K HN 0.527 nan 8.250 nan 0.000 0.439 155 H N 0.659 119.754 119.070 0.042 0.000 2.547 155 H HA 0.165 4.721 4.556 -0.000 0.000 0.266 155 H C -0.080 175.277 175.328 0.049 0.000 0.988 155 H CA 0.014 56.090 56.048 0.047 0.000 1.147 155 H CB 0.236 30.028 29.762 0.049 0.000 1.365 155 H HN -0.087 nan 8.280 nan 0.000 0.589 156 R N 0.194 120.719 120.500 0.043 0.000 2.649 156 R HA 0.159 4.499 4.340 -0.000 0.000 0.270 156 R C -0.602 175.672 176.300 -0.043 0.000 1.105 156 R CA -0.862 55.242 56.100 0.007 0.000 1.193 156 R CB 0.549 30.877 30.300 0.046 0.000 1.120 156 R HN 0.145 nan 8.270 nan 0.000 0.561 157 L N 2.022 123.220 121.223 -0.041 0.000 2.282 157 L HA 0.292 4.632 4.340 -0.000 0.000 0.288 157 L C -0.660 176.216 176.870 0.010 0.000 1.033 157 L CA -0.258 54.560 54.840 -0.038 0.000 0.807 157 L CB 0.900 42.924 42.059 -0.059 0.000 1.209 157 L HN 0.432 nan 8.230 nan 0.000 0.423 158 N N 5.555 124.264 118.700 0.015 0.000 2.493 158 N HA 0.409 5.149 4.740 -0.000 0.000 0.275 158 N C -1.958 173.577 175.510 0.042 0.000 1.186 158 N CA -1.256 51.812 53.050 0.029 0.000 0.978 158 N CB 0.507 39.004 38.487 0.018 0.000 1.184 158 N HN 0.374 nan 8.380 nan 0.000 0.487 159 P HA -0.219 nan 4.420 nan 0.000 0.215 159 P C 0.623 177.883 177.300 -0.067 0.000 1.157 159 P CA 1.712 64.843 63.100 0.052 0.000 0.874 159 P CB 0.131 31.863 31.700 0.053 0.000 0.790 160 A N 0.234 123.018 122.820 -0.061 0.000 1.851 160 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 160 A C 1.996 179.544 177.584 -0.060 0.000 1.195 160 A CA 2.158 54.143 52.037 -0.087 0.000 0.622 160 A CB -1.630 17.340 19.000 -0.051 0.000 0.831 160 A HN 0.127 nan 8.150 nan 0.000 0.444 161 D N 0.028 120.420 120.400 -0.014 0.000 2.354 161 D HA -0.052 4.588 4.640 -0.000 0.000 0.216 161 D C 1.901 178.229 176.300 0.046 0.000 0.970 161 D CA 1.221 55.230 54.000 0.015 0.000 0.905 161 D CB -0.136 40.671 40.800 0.012 0.000 0.903 161 D HN 0.496 nan 8.370 nan 0.000 0.508 162 A N 0.427 123.270 122.820 0.039 0.000 1.871 162 A HA -0.018 4.302 4.320 -0.000 0.000 0.211 162 A C 2.508 180.132 177.584 0.067 0.000 1.207 162 A CA 0.358 52.467 52.037 0.120 0.000 0.620 162 A CB -0.572 18.545 19.000 0.195 0.000 0.860 162 A HN 0.093 nan 8.150 nan 0.000 0.450 163 V N 0.622 120.427 119.914 -0.180 0.000 2.278 163 V HA -0.339 3.781 4.120 -0.000 0.000 0.251 163 V C 3.046 179.065 176.094 -0.126 0.000 1.062 163 V CA 2.202 64.307 62.300 -0.325 0.000 1.038 163 V CB -1.492 30.062 31.823 -0.449 0.000 0.646 163 V HN 0.612 nan 8.190 nan 0.000 0.447 164 A N -0.018 122.770 122.820 -0.053 0.000 1.849 164 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 164 A C 2.115 179.727 177.584 0.047 0.000 1.202 164 A CA 2.340 54.375 52.037 -0.003 0.000 0.629 164 A CB -0.935 18.082 19.000 0.028 0.000 0.834 164 A HN 0.529 nan 8.150 nan 0.000 0.447 165 F N 0.860 120.802 119.950 -0.013 0.000 2.043 165 F HA -0.263 4.264 4.527 -0.000 0.000 0.297 165 F C 2.023 177.842 175.800 0.030 0.000 1.118 165 F CA 2.189 60.200 58.000 0.018 0.000 1.202 165 F CB -0.430 38.591 39.000 0.034 0.000 0.965 165 F HN 0.232 nan 8.300 nan 0.000 0.482 166 I N 0.030 120.522 120.570 -0.131 0.000 2.193 166 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 166 I C 2.482 178.497 176.117 -0.171 0.000 1.084 166 I CA 1.710 62.881 61.300 -0.216 0.000 1.365 166 I CB -0.890 37.109 38.000 -0.002 0.000 1.064 166 I HN 0.243 nan 8.210 nan 0.000 0.410 167 E N 0.850 120.976 120.200 -0.123 0.000 2.187 167 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 167 E C 1.736 178.276 176.600 -0.101 0.000 1.004 167 E CA 1.406 57.741 56.400 -0.107 0.000 0.813 167 E CB -0.026 29.609 29.700 -0.109 0.000 0.736 167 E HN 0.286 nan 8.360 nan 0.000 0.468 168 S N -0.213 115.414 115.700 -0.122 0.000 2.859 168 S HA 0.030 4.500 4.470 -0.000 0.000 0.245 168 S C -0.584 173.940 174.600 -0.126 0.000 1.008 168 S CA 0.257 58.390 58.200 -0.110 0.000 1.089 168 S CB -0.175 62.974 63.200 -0.085 0.000 0.798 168 S HN 0.169 nan 8.310 nan 0.000 0.477 169 T N 2.047 116.553 114.554 -0.080 0.000 3.751 169 T HA 0.240 4.590 4.350 -0.000 0.000 0.240 169 T C -1.443 173.451 174.700 0.323 0.000 1.004 169 T CA -0.455 61.695 62.100 0.083 0.000 1.645 169 T CB -0.225 68.554 68.868 -0.149 0.000 0.763 169 T HN 0.298 nan 8.240 nan 0.000 0.625 170 Y N 0.807 121.048 120.300 -0.099 0.000 3.535 170 Y HA -0.149 4.401 4.550 -0.000 0.000 0.220 170 Y C 0.389 176.243 175.900 -0.076 0.000 1.477 170 Y CA 0.578 58.633 58.100 -0.075 0.000 1.658 170 Y CB -2.198 36.225 38.460 -0.062 0.000 1.552 170 Y HN 0.902 nan 8.280 nan 0.000 0.596 171 D N -3.461 116.941 120.400 0.002 0.000 3.242 171 D HA 0.642 5.282 4.640 -0.000 0.000 0.357 171 D C -1.472 174.795 176.300 -0.055 0.000 1.486 171 D CA -0.478 53.506 54.000 -0.027 0.000 0.817 171 D CB 0.846 41.630 40.800 -0.028 0.000 1.424 171 D HN 0.001 nan 8.370 nan 0.000 0.502 172 V N 0.348 120.226 119.914 -0.061 0.000 3.049 172 V HA 0.440 4.560 4.120 -0.000 0.000 0.309 172 V C 0.685 176.733 176.094 -0.076 0.000 1.148 172 V CA -0.424 61.835 62.300 -0.067 0.000 0.990 172 V CB 1.464 33.254 31.823 -0.056 0.000 1.039 172 V HN 0.851 nan 8.190 nan 0.000 0.430 173 E N 2.384 122.529 120.200 -0.090 0.000 4.456 173 E HA 0.033 4.383 4.350 -0.000 0.000 0.581 173 E C 0.507 177.065 176.600 -0.070 0.000 0.549 173 E CA -0.193 56.140 56.400 -0.110 0.000 3.939 173 E CB -0.323 29.294 29.700 -0.138 0.000 2.250 173 E HN 0.270 nan 8.360 nan 0.000 0.300 174 V N 0.000 119.874 119.914 -0.067 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.282 62.300 -0.029 0.000 1.235 174 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556