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 1yij_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 0.000 175.843 175.800 0.072 0.000 0.967 10 F CA 0.000 58.050 58.000 0.083 0.000 1.383 10 F CB 0.000 39.074 39.000 0.123 0.000 1.145 11 H N 1.748 120.126 119.070 -1.153 0.000 2.357 11 H HA 0.020 4.576 4.556 -0.000 0.000 0.301 11 H C 1.696 176.854 175.328 -0.283 0.000 1.082 11 H CA 1.784 57.449 56.048 -0.638 0.000 1.342 11 H CB -0.776 28.462 29.762 -0.873 0.000 1.389 11 H HN 0.706 nan 8.280 nan 0.000 0.511 12 E N 0.732 120.324 120.200 -1.014 0.000 2.049 12 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 12 E C 1.016 177.477 176.600 -0.231 0.000 1.007 12 E CA 1.222 57.288 56.400 -0.556 0.000 0.809 12 E CB 0.096 29.471 29.700 -0.542 0.000 0.749 12 E HN 0.260 nan 8.360 nan 0.000 0.450 13 M N 0.637 120.138 119.600 -0.165 0.000 2.866 13 M HA 0.131 4.611 4.480 -0.000 0.000 0.231 13 M C 0.501 176.831 176.300 0.050 0.000 1.302 13 M CA 0.643 55.926 55.300 -0.028 0.000 1.083 13 M CB 0.076 32.679 32.600 0.006 0.000 1.499 13 M HN 0.104 nan 8.290 nan 0.000 0.451 14 R N 0.080 120.573 120.500 -0.011 0.000 2.599 14 R HA 0.098 4.438 4.340 -0.000 0.000 0.248 14 R C -0.057 176.210 176.300 -0.054 0.000 0.970 14 R CA 0.096 56.192 56.100 -0.007 0.000 1.188 14 R CB 0.899 31.235 30.300 0.061 0.000 1.736 14 R HN 0.564 nan 8.270 nan 0.000 0.504 15 E N 3.578 123.750 120.200 -0.047 0.000 2.324 15 E HA 0.246 4.596 4.350 -0.000 0.000 0.271 15 E C -2.377 174.145 176.600 -0.130 0.000 1.028 15 E CA -1.931 54.451 56.400 -0.029 0.000 0.890 15 E CB 0.330 30.049 29.700 0.032 0.000 1.004 15 E HN -0.175 nan 8.360 nan 0.000 0.431 16 P HA -0.112 nan 4.420 nan 0.000 0.271 16 P C -0.702 176.114 177.300 -0.805 0.000 1.228 16 P CA 0.348 63.078 63.100 -0.616 0.000 0.797 16 P CB 0.371 31.537 31.700 -0.891 0.000 0.914 17 R N -0.377 119.665 120.500 -0.764 0.000 2.709 17 R HA 0.481 4.821 4.340 -0.000 0.000 0.270 17 R C -1.574 174.573 176.300 -0.255 0.000 1.038 17 R CA -0.851 55.001 56.100 -0.414 0.000 0.872 17 R CB 0.453 30.657 30.300 -0.159 0.000 1.259 17 R HN 0.178 nan 8.270 nan 0.000 0.473 18 I N 2.480 123.031 120.570 -0.032 0.000 2.322 18 I HA 0.084 4.254 4.170 -0.000 0.000 0.292 18 I C 1.294 177.404 176.117 -0.011 0.000 1.060 18 I CA -0.061 61.254 61.300 0.024 0.000 1.309 18 I CB 1.494 39.575 38.000 0.134 0.000 1.415 18 I HN 0.861 nan 8.210 nan 0.000 0.492 19 E N 7.420 127.585 120.200 -0.058 0.000 2.122 19 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 19 E C 0.081 176.669 176.600 -0.021 0.000 0.977 19 E CA 0.725 57.097 56.400 -0.046 0.000 0.820 19 E CB 0.518 30.161 29.700 -0.094 0.000 0.770 19 E HN 0.684 nan 8.360 nan 0.000 0.462 20 K N -1.130 119.251 120.400 -0.031 0.000 2.578 20 K HA 0.375 4.695 4.320 -0.000 0.000 0.269 20 K C -1.556 175.012 176.600 -0.053 0.000 0.941 20 K CA -0.838 55.427 56.287 -0.036 0.000 0.847 20 K CB 2.076 34.552 32.500 -0.040 0.000 1.397 20 K HN -0.140 nan 8.250 nan 0.000 0.422 21 V N 2.412 122.283 119.914 -0.072 0.000 2.325 21 V HA 0.249 4.368 4.120 -0.000 0.000 0.280 21 V C -0.624 175.359 176.094 -0.186 0.000 1.016 21 V CA -0.808 61.429 62.300 -0.105 0.000 0.818 21 V CB 1.425 33.223 31.823 -0.042 0.000 1.019 21 V HN 0.594 nan 8.190 nan 0.000 0.434 22 V N 6.058 125.863 119.914 -0.182 0.000 2.406 22 V HA 0.425 4.545 4.120 -0.000 0.000 0.272 22 V C 0.097 176.066 176.094 -0.209 0.000 1.043 22 V CA -0.494 61.696 62.300 -0.184 0.000 0.915 22 V CB 1.675 33.409 31.823 -0.148 0.000 0.988 22 V HN 0.705 nan 8.190 nan 0.000 0.466 23 V N 3.295 123.073 119.914 -0.226 0.000 2.378 23 V HA 0.713 4.833 4.120 -0.000 0.000 0.288 23 V C -0.478 175.576 176.094 -0.066 0.000 1.016 23 V CA -0.311 61.872 62.300 -0.195 0.000 0.840 23 V CB 1.282 32.901 31.823 -0.341 0.000 0.994 23 V HN 1.028 nan 8.190 nan 0.000 0.431 24 H N 5.484 124.463 119.070 -0.152 0.000 2.895 24 H HA 0.693 5.249 4.556 -0.000 0.000 0.373 24 H C -1.894 173.376 175.328 -0.097 0.000 1.174 24 H CA -1.616 54.363 56.048 -0.116 0.000 1.144 24 H CB 2.414 32.110 29.762 -0.109 0.000 1.793 24 H HN 0.703 nan 8.280 nan 0.000 0.551 25 M N 2.611 121.730 119.600 -0.802 0.000 2.085 25 M HA 0.291 4.771 4.480 -0.000 0.000 0.309 25 M C 0.327 176.142 176.300 -0.807 0.000 0.947 25 M CA -0.788 54.091 55.300 -0.702 0.000 0.918 25 M CB 2.064 34.479 32.600 -0.309 0.000 1.504 25 M HN 0.826 nan 8.290 nan 0.000 0.420 26 G N 4.091 112.457 108.800 -0.724 0.000 2.639 26 G HA2 0.424 4.384 3.960 -0.000 0.000 0.312 26 G HA3 0.424 4.384 3.960 -0.000 0.000 0.312 26 G C 0.503 175.294 174.900 -0.182 0.000 0.911 26 G CA -0.305 44.650 45.100 -0.241 0.000 1.410 26 G HN 0.775 nan 8.290 nan 0.000 0.469 27 I N 1.505 121.947 120.570 -0.214 0.000 2.479 27 I HA 0.256 4.426 4.170 -0.000 0.000 0.226 27 I C 2.006 177.903 176.117 -0.367 0.000 1.060 27 I CA 1.170 62.300 61.300 -0.283 0.000 1.380 27 I CB 0.066 37.875 38.000 -0.318 0.000 1.192 27 I HN 0.530 nan 8.210 nan 0.000 0.411 28 G N -0.197 108.330 108.800 -0.455 0.000 2.456 28 G HA2 0.004 3.964 3.960 -0.000 0.000 0.208 28 G HA3 0.004 3.964 3.960 -0.000 0.000 0.208 28 G C -0.196 174.503 174.900 -0.336 0.000 1.004 28 G CA -0.043 44.843 45.100 -0.356 0.000 0.791 28 G HN 0.788 nan 8.290 nan 0.000 0.537 36 N N 1.855 120.556 118.700 0.000 0.000 2.501 36 N HA 0.201 4.941 4.740 -0.000 0.000 0.195 36 N C 1.004 176.508 175.510 -0.010 0.000 1.213 36 N CA 1.199 54.247 53.050 -0.003 0.000 0.864 36 N CB 0.284 38.772 38.487 0.002 0.000 0.999 36 N HN 0.690 nan 8.380 nan 0.000 0.454 37 A N 0.864 123.673 122.820 -0.019 0.000 2.115 37 A HA 0.064 4.384 4.320 -0.000 0.000 0.211 37 A C 1.963 179.528 177.584 -0.032 0.000 1.169 37 A CA 0.030 52.048 52.037 -0.030 0.000 0.787 37 A CB -0.159 18.811 19.000 -0.051 0.000 0.858 37 A HN 0.257 nan 8.150 nan 0.000 0.474 38 E N 0.703 120.885 120.200 -0.030 0.000 2.171 38 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 38 E C 0.981 177.569 176.600 -0.021 0.000 0.997 38 E CA 1.282 57.665 56.400 -0.029 0.000 0.810 38 E CB -0.142 29.543 29.700 -0.024 0.000 0.738 38 E HN 0.575 nan 8.360 nan 0.000 0.467 39 D N 0.905 121.296 120.400 -0.015 0.000 2.077 39 D HA -0.182 4.458 4.640 -0.000 0.000 0.193 39 D C 2.254 178.552 176.300 -0.004 0.000 0.989 39 D CA 1.460 55.455 54.000 -0.008 0.000 0.831 39 D CB -0.447 40.350 40.800 -0.005 0.000 0.979 39 D HN 0.344 nan 8.370 nan 0.000 0.449 40 I N -0.968 119.600 120.570 -0.003 0.000 2.194 40 I HA -0.235 3.935 4.170 -0.000 0.000 0.246 40 I C 2.482 178.607 176.117 0.014 0.000 1.093 40 I CA 1.272 62.576 61.300 0.006 0.000 1.355 40 I CB -0.602 37.400 38.000 0.004 0.000 1.046 40 I HN -0.067 nan 8.210 nan 0.000 0.413 41 L N 1.434 122.654 121.223 -0.004 0.000 2.083 41 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 41 L C 2.865 179.729 176.870 -0.010 0.000 1.083 41 L CA 1.564 56.397 54.840 -0.012 0.000 0.752 41 L CB -0.995 41.037 42.059 -0.045 0.000 0.899 41 L HN 0.452 nan 8.230 nan 0.000 0.433 42 G N -0.331 108.463 108.800 -0.011 0.000 2.421 42 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 42 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 42 G C 1.371 176.278 174.900 0.011 0.000 1.171 42 G CA 0.602 45.697 45.100 -0.008 0.000 0.775 42 G HN 0.430 nan 8.290 nan 0.000 0.543 43 E N -0.231 119.981 120.200 0.019 0.000 2.150 43 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 43 E C 2.308 178.942 176.600 0.058 0.000 0.985 43 E CA 0.364 56.782 56.400 0.030 0.000 0.814 43 E CB -0.018 29.696 29.700 0.024 0.000 0.752 43 E HN 0.514 nan 8.360 nan 0.000 0.466 44 I N 1.288 121.908 120.570 0.082 0.000 2.500 44 I HA -0.180 3.990 4.170 -0.000 0.000 0.252 44 I C 2.354 178.632 176.117 0.268 0.000 1.142 44 I CA 1.382 62.779 61.300 0.162 0.000 1.451 44 I CB 0.035 38.156 38.000 0.201 0.000 1.093 44 I HN 0.172 nan 8.210 nan 0.000 0.430 45 T N -2.782 111.854 114.554 0.138 0.000 2.904 45 T HA 0.275 4.625 4.350 -0.000 0.000 0.243 45 T C 1.525 176.262 174.700 0.062 0.000 1.024 45 T CA 0.799 62.935 62.100 0.060 0.000 1.158 45 T CB 0.286 69.066 68.868 -0.147 0.000 0.867 45 T HN 0.411 nan 8.240 nan 0.000 0.429 46 G N 1.212 110.028 108.800 0.027 0.000 2.227 46 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.168 46 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.168 46 G C -0.153 174.747 174.900 -0.000 0.000 1.006 46 G CA 0.090 45.203 45.100 0.022 0.000 0.684 46 G HN 1.021 nan 8.290 nan 0.000 0.489 47 Q N -0.576 119.213 119.800 -0.018 0.000 2.626 47 Q HA 0.794 5.134 4.340 -0.000 0.000 0.300 47 Q C -0.119 175.862 176.000 -0.030 0.000 0.988 47 Q CA -1.285 54.504 55.803 -0.024 0.000 0.761 47 Q CB 0.894 29.613 28.738 -0.032 0.000 1.494 47 Q HN 0.167 nan 8.270 nan 0.000 0.439 48 M N 2.275 121.859 119.600 -0.027 0.000 2.252 48 M HA 0.239 4.719 4.480 -0.000 0.000 0.333 48 M C -1.925 174.353 176.300 -0.037 0.000 1.111 48 M CA -1.081 54.203 55.300 -0.028 0.000 1.140 48 M CB 0.203 32.790 32.600 -0.022 0.000 1.538 48 M HN 0.552 nan 8.290 nan 0.000 0.448 49 P HA 0.422 nan 4.420 nan 0.000 0.284 49 P C -1.340 175.941 177.300 -0.032 0.000 1.292 49 P CA -0.508 62.569 63.100 -0.039 0.000 0.800 49 P CB 1.069 32.747 31.700 -0.037 0.000 1.188 50 V N 0.901 120.798 119.914 -0.029 0.000 2.525 50 V HA 0.300 4.420 4.120 -0.000 0.000 0.299 50 V C 0.549 176.634 176.094 -0.016 0.000 1.034 50 V CA -0.947 61.339 62.300 -0.023 0.000 0.863 50 V CB 1.496 33.304 31.823 -0.025 0.000 0.999 50 V HN 0.476 nan 8.190 nan 0.000 0.423 51 R N 2.085 122.575 120.500 -0.016 0.000 2.698 51 R HA 0.283 4.623 4.340 -0.000 0.000 0.266 51 R C -0.052 176.243 176.300 -0.009 0.000 1.026 51 R CA 0.227 56.318 56.100 -0.014 0.000 1.102 51 R CB 0.308 30.599 30.300 -0.015 0.000 0.978 51 R HN 0.733 nan 8.270 nan 0.000 0.436 52 T N 3.706 118.257 114.554 -0.005 0.000 2.864 52 T HA 0.327 4.677 4.350 -0.000 0.000 0.299 52 T C -0.012 174.684 174.700 -0.007 0.000 1.011 52 T CA -0.808 61.294 62.100 0.002 0.000 0.975 52 T CB 1.553 70.443 68.868 0.036 0.000 0.962 52 T HN 0.225 nan 8.240 nan 0.000 0.448 53 K N 1.560 121.954 120.400 -0.010 0.000 2.090 53 K HA 0.855 5.175 4.320 -0.000 0.000 0.249 53 K C -0.091 176.503 176.600 -0.011 0.000 0.995 53 K CA -0.865 55.416 56.287 -0.011 0.000 0.914 53 K CB 1.380 33.873 32.500 -0.011 0.000 1.057 53 K HN 0.627 nan 8.250 nan 0.000 0.462 54 A N 1.339 124.154 122.820 -0.009 0.000 2.387 54 A HA 0.596 4.916 4.320 -0.000 0.000 0.303 54 A C -1.080 176.502 177.584 -0.003 0.000 1.145 54 A CA -0.778 51.255 52.037 -0.007 0.000 0.801 54 A CB 1.064 20.062 19.000 -0.005 0.000 1.342 54 A HN 0.634 nan 8.150 nan 0.000 0.440 55 K N 0.336 120.734 120.400 -0.002 0.000 2.340 55 K HA 0.709 5.029 4.320 -0.000 0.000 0.244 55 K C -1.176 175.427 176.600 0.005 0.000 0.973 55 K CA -0.793 55.495 56.287 0.000 0.000 0.828 55 K CB 1.770 34.269 32.500 -0.003 0.000 1.226 55 K HN 0.755 nan 8.250 nan 0.000 0.437 56 R N -0.034 120.471 120.500 0.008 0.000 1.168 56 R HA -0.123 4.217 4.340 -0.000 0.000 0.418 56 R C -0.886 175.425 176.300 0.019 0.000 1.353 56 R CA 0.293 56.400 56.100 0.012 0.000 1.272 56 R CB -1.185 29.121 30.300 0.010 0.000 3.598 56 R HN 0.689 nan 8.270 nan 0.000 0.493 57 T N 2.643 117.211 114.554 0.023 0.000 2.913 57 T HA 0.445 4.795 4.350 -0.000 0.000 0.297 57 T C 0.135 174.857 174.700 0.037 0.000 1.029 57 T CA -0.416 61.705 62.100 0.035 0.000 1.104 57 T CB 1.053 69.943 68.868 0.037 0.000 0.964 57 T HN 0.289 nan 8.240 nan 0.000 0.532 58 V N 2.020 121.964 119.914 0.051 0.000 2.656 58 V HA 0.492 4.612 4.120 -0.000 0.000 0.307 58 V C 1.469 177.603 176.094 0.067 0.000 1.051 58 V CA -0.820 61.510 62.300 0.051 0.000 0.893 58 V CB 1.753 33.605 31.823 0.048 0.000 0.999 58 V HN 1.001 nan 8.190 nan 0.000 0.426 59 G N 2.057 110.887 108.800 0.050 0.000 2.475 59 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 59 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 59 G C 0.684 175.628 174.900 0.072 0.000 1.125 59 G CA 0.847 45.974 45.100 0.045 0.000 0.755 59 G HN 0.954 nan 8.290 nan 0.000 0.565 60 E N 0.083 120.336 120.200 0.088 0.000 2.778 60 E HA 0.105 4.455 4.350 -0.000 0.000 0.318 60 E C 0.146 176.876 176.600 0.217 0.000 1.309 60 E CA -0.870 55.603 56.400 0.121 0.000 1.419 60 E CB -1.275 28.480 29.700 0.091 0.000 1.150 60 E HN 0.421 nan 8.360 nan 0.000 0.492 61 F N 1.153 121.116 119.950 0.022 0.000 2.974 61 F HA -0.288 4.239 4.527 -0.000 0.000 0.245 61 F C -0.324 175.494 175.800 0.031 0.000 0.996 61 F CA 0.432 58.446 58.000 0.022 0.000 0.832 61 F CB -0.330 38.682 39.000 0.021 0.000 0.729 61 F HN 0.372 nan 8.300 nan 0.000 0.780 62 D N 1.198 121.737 120.400 0.232 0.000 3.010 62 D HA 0.209 4.849 4.640 -0.000 0.000 0.347 62 D C 1.236 177.598 176.300 0.103 0.000 1.340 62 D CA -0.024 54.041 54.000 0.107 0.000 0.858 62 D CB -0.092 40.751 40.800 0.070 0.000 1.111 62 D HN 0.469 nan 8.370 nan 0.000 0.482 63 I N -2.323 118.336 120.570 0.148 0.000 2.480 63 I HA 0.194 4.364 4.170 -0.000 0.000 0.251 63 I C 1.251 177.410 176.117 0.069 0.000 1.124 63 I CA -0.112 61.254 61.300 0.111 0.000 1.444 63 I CB -0.077 38.007 38.000 0.141 0.000 1.098 63 I HN -0.109 nan 8.210 nan 0.000 0.428 64 R N 2.849 123.384 120.500 0.058 0.000 2.473 64 R HA -0.077 4.263 4.340 -0.000 0.000 0.315 64 R C 1.226 177.537 176.300 0.018 0.000 0.972 64 R CA 0.323 56.441 56.100 0.029 0.000 1.047 64 R CB 0.423 30.728 30.300 0.008 0.000 0.932 64 R HN 0.506 nan 8.270 nan 0.000 0.411 65 E N 3.219 123.429 120.200 0.017 0.000 1.993 65 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 65 E C 0.255 176.856 176.600 0.003 0.000 0.999 65 E CA 1.194 57.600 56.400 0.010 0.000 0.850 65 E CB -0.211 29.495 29.700 0.009 0.000 0.796 65 E HN 0.752 nan 8.360 nan 0.000 0.482 66 G N 1.652 110.453 108.800 0.001 0.000 2.394 66 G HA2 0.267 4.227 3.960 -0.000 0.000 0.298 66 G HA3 0.267 4.227 3.960 -0.000 0.000 0.298 66 G C -1.139 173.757 174.900 -0.005 0.000 1.087 66 G CA 0.138 45.236 45.100 -0.003 0.000 1.035 66 G HN 0.455 nan 8.290 nan 0.000 0.420 67 D N 1.858 122.253 120.400 -0.009 0.000 2.747 67 D HA 0.161 4.801 4.640 -0.000 0.000 0.218 67 D C -3.298 172.992 176.300 -0.017 0.000 1.230 67 D CA -1.521 52.471 54.000 -0.013 0.000 0.774 67 D CB 0.910 41.700 40.800 -0.016 0.000 1.667 67 D HN 0.092 nan 8.370 nan 0.000 0.499 68 P HA 0.115 nan 4.420 nan 0.000 0.261 68 P C 0.258 177.539 177.300 -0.031 0.000 1.165 68 P CA 0.387 63.474 63.100 -0.021 0.000 0.759 68 P CB 0.559 32.248 31.700 -0.017 0.000 0.772 69 I N 0.785 121.330 120.570 -0.042 0.000 5.157 69 I HA 0.270 4.440 4.170 -0.000 0.000 0.350 69 I C 0.911 176.973 176.117 -0.092 0.000 1.233 69 I CA 0.123 61.378 61.300 -0.074 0.000 1.476 69 I CB 0.939 38.907 38.000 -0.053 0.000 1.619 69 I HN 0.507 nan 8.210 nan 0.000 0.557 70 G N 0.992 109.761 108.800 -0.052 0.000 2.548 70 G HA2 0.788 4.748 3.960 -0.000 0.000 0.301 70 G HA3 0.788 4.748 3.960 -0.000 0.000 0.301 70 G C -2.074 172.813 174.900 -0.021 0.000 1.349 70 G CA 0.144 45.209 45.100 -0.058 0.000 0.792 70 G HN 0.149 nan 8.290 nan 0.000 0.481 71 A N -0.562 122.242 122.820 -0.026 0.000 2.594 71 A HA 0.989 5.309 4.320 -0.000 0.000 0.291 71 A C -0.670 176.932 177.584 0.030 0.000 1.105 71 A CA -0.117 51.916 52.037 -0.007 0.000 0.694 71 A CB 2.150 21.127 19.000 -0.039 0.000 1.291 71 A HN 1.515 nan 8.150 nan 0.000 0.410 72 K N -0.925 119.484 120.400 0.014 0.000 2.548 72 K HA 0.812 5.132 4.320 -0.000 0.000 0.282 72 K C -1.930 174.641 176.600 -0.049 0.000 1.006 72 K CA -0.829 55.465 56.287 0.012 0.000 0.892 72 K CB 1.981 34.495 32.500 0.024 0.000 1.499 72 K HN 0.673 nan 8.250 nan 0.000 0.433 73 V N 1.080 120.941 119.914 -0.089 0.000 2.655 73 V HA 0.338 4.458 4.120 -0.000 0.000 0.301 73 V C -1.007 174.999 176.094 -0.147 0.000 1.082 73 V CA -0.659 61.570 62.300 -0.119 0.000 0.899 73 V CB 1.936 33.665 31.823 -0.156 0.000 1.014 73 V HN 0.954 nan 8.190 nan 0.000 0.429 74 T N 3.552 118.038 114.554 -0.113 0.000 2.781 74 T HA 0.737 5.087 4.350 -0.000 0.000 0.305 74 T C -0.495 174.143 174.700 -0.104 0.000 1.001 74 T CA -0.436 61.600 62.100 -0.107 0.000 0.950 74 T CB 0.395 69.220 68.868 -0.072 0.000 0.955 74 T HN 0.368 nan 8.240 nan 0.000 0.471 75 L N 3.745 124.889 121.223 -0.131 0.000 2.334 75 L HA 0.634 4.974 4.340 -0.000 0.000 0.277 75 L C 0.745 177.585 176.870 -0.050 0.000 1.075 75 L CA -0.886 53.893 54.840 -0.101 0.000 0.804 75 L CB 1.144 43.114 42.059 -0.148 0.000 1.174 75 L HN 0.547 nan 8.230 nan 0.000 0.438 76 R N 2.154 122.639 120.500 -0.024 0.000 2.673 76 R HA 0.421 4.761 4.340 -0.000 0.000 0.281 76 R C -1.011 175.296 176.300 0.012 0.000 0.991 76 R CA -0.798 55.300 56.100 -0.003 0.000 0.896 76 R CB 2.090 32.388 30.300 -0.003 0.000 1.201 76 R HN 0.730 nan 8.270 nan 0.000 0.457 77 D N 0.969 121.383 120.400 0.024 0.000 3.765 77 D HA -0.232 4.408 4.640 -0.000 0.000 0.174 77 D C 0.839 177.162 176.300 0.039 0.000 1.131 77 D CA 1.483 55.502 54.000 0.031 0.000 1.081 77 D CB -0.268 40.546 40.800 0.023 0.000 0.584 77 D HN 0.720 nan 8.370 nan 0.000 0.662 78 E N 0.199 120.420 120.200 0.034 0.000 2.038 78 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 78 E C 2.195 178.824 176.600 0.049 0.000 1.000 78 E CA 1.513 57.936 56.400 0.037 0.000 0.803 78 E CB -0.176 29.541 29.700 0.028 0.000 0.750 78 E HN 0.350 nan 8.360 nan 0.000 0.448 79 M N 0.508 120.131 119.600 0.040 0.000 2.146 79 M HA -0.241 4.239 4.480 -0.000 0.000 0.256 79 M C 2.400 178.746 176.300 0.077 0.000 1.075 79 M CA 1.679 57.006 55.300 0.045 0.000 1.082 79 M CB -1.103 31.504 32.600 0.012 0.000 1.355 79 M HN 0.191 nan 8.290 nan 0.000 0.402 80 A N -0.414 122.446 122.820 0.067 0.000 1.898 80 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 80 A C 2.090 179.776 177.584 0.170 0.000 1.183 80 A CA 1.170 53.267 52.037 0.099 0.000 0.622 80 A CB -0.428 18.607 19.000 0.058 0.000 0.824 80 A HN 0.545 nan 8.150 nan 0.000 0.444 81 E N 0.155 120.424 120.200 0.115 0.000 2.006 81 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 81 E C 1.771 178.418 176.600 0.078 0.000 0.993 81 E CA 1.272 57.726 56.400 0.091 0.000 0.808 81 E CB -0.309 29.422 29.700 0.051 0.000 0.764 81 E HN 0.674 nan 8.360 nan 0.000 0.449 82 E N -0.098 120.144 120.200 0.069 0.000 2.393 82 E HA -0.209 4.141 4.350 -0.000 0.000 0.201 82 E C 1.594 178.245 176.600 0.085 0.000 1.025 82 E CA 0.671 57.101 56.400 0.050 0.000 0.856 82 E CB -0.138 29.593 29.700 0.051 0.000 0.771 82 E HN 0.230 nan 8.360 nan 0.000 0.526 83 F N 0.245 120.197 119.950 0.003 0.000 2.317 83 F HA 0.102 4.629 4.527 -0.000 0.000 0.290 83 F C 1.717 177.536 175.800 0.032 0.000 1.075 83 F CA 0.440 58.447 58.000 0.012 0.000 1.380 83 F CB 0.135 39.140 39.000 0.009 0.000 1.093 83 F HN -0.137 nan 8.300 nan 0.000 0.524 84 L N 0.186 121.462 121.223 0.088 0.000 2.156 84 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 84 L C 2.260 179.090 176.870 -0.067 0.000 1.095 84 L CA 0.964 55.825 54.840 0.036 0.000 0.770 84 L CB -0.772 41.384 42.059 0.161 0.000 0.914 84 L HN 0.184 nan 8.230 nan 0.000 0.439 85 Q N -0.434 119.315 119.800 -0.084 0.000 2.376 85 Q HA -0.191 4.149 4.340 -0.000 0.000 0.211 85 Q C 1.734 177.658 176.000 -0.127 0.000 0.986 85 Q CA 1.940 57.666 55.803 -0.128 0.000 0.886 85 Q CB -0.095 28.563 28.738 -0.133 0.000 0.927 85 Q HN 0.668 nan 8.270 nan 0.000 0.457 86 T N -4.823 109.629 114.554 -0.169 0.000 2.954 86 T HA 0.390 4.740 4.350 -0.000 0.000 0.252 86 T C 1.696 176.267 174.700 -0.214 0.000 0.983 86 T CA 0.232 62.228 62.100 -0.173 0.000 0.941 86 T CB 0.210 68.971 68.868 -0.179 0.000 1.141 86 T HN 0.163 nan 8.240 nan 0.000 0.500 87 A N 2.400 125.026 122.820 -0.324 0.000 1.832 87 A HA 0.274 4.594 4.320 -0.000 0.000 0.214 87 A C 2.229 179.824 177.584 0.018 0.000 1.204 87 A CA 1.078 52.967 52.037 -0.246 0.000 0.606 87 A CB -1.071 17.684 19.000 -0.408 0.000 0.849 87 A HN 0.412 nan 8.150 nan 0.000 0.445 88 L N -0.287 120.942 121.223 0.009 0.000 2.021 88 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 88 L C -0.404 176.381 176.870 -0.141 0.000 1.074 88 L CA 1.888 56.655 54.840 -0.123 0.000 0.760 88 L CB -1.740 40.299 42.059 -0.034 0.000 0.889 88 L HN 0.241 nan 8.230 nan 0.000 0.433 89 P HA -0.198 nan 4.420 nan 0.000 0.217 89 P C 1.483 178.753 177.300 -0.050 0.000 1.148 89 P CA 1.409 64.475 63.100 -0.055 0.000 0.834 89 P CB -0.029 31.645 31.700 -0.044 0.000 0.783 90 L N -2.826 118.375 121.223 -0.037 0.000 2.627 90 L HA 0.214 4.554 4.340 -0.000 0.000 0.233 90 L C 0.968 177.844 176.870 0.009 0.000 1.144 90 L CA -0.389 54.453 54.840 0.003 0.000 0.892 90 L CB -0.600 41.483 42.059 0.040 0.000 1.039 90 L HN -0.077 nan 8.230 nan 0.000 0.442 91 A N 0.030 122.789 122.820 -0.101 0.000 2.423 91 A HA 0.594 4.914 4.320 -0.000 0.000 0.304 91 A C -0.289 177.215 177.584 -0.133 0.000 1.104 91 A CA -0.519 51.419 52.037 -0.166 0.000 0.757 91 A CB 1.080 19.674 19.000 -0.678 0.000 1.313 91 A HN 0.238 nan 8.150 nan 0.000 0.423 92 E N 1.976 122.138 120.200 -0.063 0.000 3.312 92 E HA 0.277 4.627 4.350 -0.000 0.000 0.215 92 E C -0.802 175.798 176.600 0.000 0.000 1.160 92 E CA -0.303 56.081 56.400 -0.027 0.000 1.267 92 E CB 0.258 29.961 29.700 0.005 0.000 1.361 92 E HN 0.587 nan 8.360 nan 0.000 0.433 93 L N 1.406 122.616 121.223 -0.022 0.000 2.685 93 L HA -0.088 4.252 4.340 -0.000 0.000 0.305 93 L C 0.551 177.475 176.870 0.091 0.000 1.258 93 L CA 0.500 55.387 54.840 0.078 0.000 0.876 93 L CB -0.223 41.878 42.059 0.071 0.000 1.124 93 L HN 0.358 nan 8.230 nan 0.000 0.507 94 A N 2.741 125.660 122.820 0.166 0.000 2.486 94 A HA 0.659 4.979 4.320 -0.000 0.000 0.277 94 A C 0.656 178.299 177.584 0.097 0.000 1.282 94 A CA -0.167 51.930 52.037 0.100 0.000 0.784 94 A CB 1.052 20.112 19.000 0.100 0.000 1.350 94 A HN 0.683 nan 8.150 nan 0.000 0.454 95 T N 0.717 115.284 114.554 0.022 0.000 2.671 95 T HA -0.080 4.270 4.350 -0.000 0.000 0.250 95 T C 2.282 177.043 174.700 0.102 0.000 1.068 95 T CA 2.429 64.508 62.100 -0.035 0.000 1.177 95 T CB -0.708 68.131 68.868 -0.048 0.000 0.876 95 T HN 1.111 nan 8.240 nan 0.000 0.405 96 S N 2.219 117.981 115.700 0.103 0.000 2.413 96 S HA -0.282 4.188 4.470 -0.000 0.000 0.237 96 S C 1.854 176.578 174.600 0.207 0.000 1.044 96 S CA 1.364 59.642 58.200 0.130 0.000 1.024 96 S CB -0.916 62.341 63.200 0.094 0.000 0.829 96 S HN 0.544 nan 8.310 nan 0.000 0.475 97 Q N 0.106 120.068 119.800 0.269 0.000 2.591 97 Q HA 0.134 4.474 4.340 -0.000 0.000 0.219 97 Q C -0.761 175.466 176.000 0.380 0.000 0.981 97 Q CA 0.339 56.331 55.803 0.316 0.000 0.945 97 Q CB -0.260 28.689 28.738 0.351 0.000 0.985 97 Q HN 0.566 nan 8.270 nan 0.000 0.542 98 F N 0.073 120.101 119.950 0.129 0.000 2.450 98 F HA 0.181 4.708 4.527 -0.000 0.000 0.332 98 F C 0.560 176.425 175.800 0.109 0.000 1.093 98 F CA -1.878 56.203 58.000 0.136 0.000 1.003 98 F CB 1.196 40.225 39.000 0.048 0.000 1.151 98 F HN -0.139 nan 8.300 nan 0.000 0.474 99 D N 0.919 121.430 120.400 0.184 0.000 2.369 99 D HA 0.053 4.693 4.640 -0.000 0.000 0.241 99 D C 0.392 176.777 176.300 0.142 0.000 1.271 99 D CA 0.220 54.294 54.000 0.124 0.000 0.942 99 D CB 0.816 41.658 40.800 0.069 0.000 1.129 99 D HN 0.537 nan 8.370 nan 0.000 0.476 100 D N -1.129 119.328 120.400 0.095 0.000 2.333 100 D HA 0.024 4.664 4.640 -0.000 0.000 0.208 100 D C 0.918 177.262 176.300 0.073 0.000 0.984 100 D CA 0.699 54.749 54.000 0.083 0.000 0.873 100 D CB 0.216 41.053 40.800 0.060 0.000 0.935 100 D HN 0.244 nan 8.370 nan 0.000 0.521 101 T N -0.676 113.917 114.554 0.066 0.000 3.144 101 T HA 0.337 4.687 4.350 -0.000 0.000 0.249 101 T C 1.355 176.083 174.700 0.048 0.000 1.089 101 T CA 0.417 62.544 62.100 0.045 0.000 0.989 101 T CB 0.407 69.292 68.868 0.029 0.000 0.992 101 T HN 0.283 nan 8.240 nan 0.000 0.540 102 G N 2.063 110.925 108.800 0.102 0.000 2.165 102 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.226 102 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.226 102 G C -0.245 174.732 174.900 0.128 0.000 1.035 102 G CA -0.434 44.758 45.100 0.152 0.000 0.744 102 G HN 0.570 nan 8.290 nan 0.000 0.501 103 N N -0.919 117.835 118.700 0.089 0.000 2.525 103 N HA 0.905 5.645 4.740 -0.000 0.000 0.288 103 N C -0.442 175.094 175.510 0.043 0.000 1.242 103 N CA -0.553 52.542 53.050 0.076 0.000 0.905 103 N CB 1.464 39.958 38.487 0.011 0.000 1.258 103 N HN 0.618 nan 8.380 nan 0.000 0.551 104 F N -2.491 117.265 119.950 -0.323 0.000 2.725 104 F HA 0.585 5.112 4.527 -0.000 0.000 0.309 104 F C -1.374 174.346 175.800 -0.133 0.000 1.132 104 F CA -0.963 56.818 58.000 -0.365 0.000 0.957 104 F CB 1.473 39.910 39.000 -0.938 0.000 1.286 104 F HN 0.337 nan 8.300 nan 0.000 0.440 105 S N 2.198 117.804 115.700 -0.157 0.000 2.541 105 S HA 0.880 5.350 4.470 -0.000 0.000 0.280 105 S C -1.383 173.235 174.600 0.031 0.000 1.112 105 S CA -0.550 57.518 58.200 -0.220 0.000 0.925 105 S CB 1.323 64.419 63.200 -0.173 0.000 1.067 105 S HN 1.060 nan 8.310 nan 0.000 0.479 106 F N 1.239 121.129 119.950 -0.100 0.000 2.664 106 F HA 0.972 5.499 4.527 -0.000 0.000 0.317 106 F C 0.198 176.002 175.800 0.006 0.000 1.108 106 F CA -0.174 57.827 58.000 0.002 0.000 0.957 106 F CB 0.844 39.881 39.000 0.060 0.000 1.365 106 F HN 1.093 nan 8.300 nan 0.000 0.475 129 D N 3.702 124.050 120.400 -0.087 0.000 2.193 129 D HA 0.636 5.276 4.640 -0.000 0.000 0.249 129 D C -0.780 175.403 176.300 -0.194 0.000 1.034 129 D CA -0.108 53.830 54.000 -0.104 0.000 0.902 129 D CB 2.943 43.767 40.800 0.041 0.000 1.182 129 D HN 0.232 nan 8.370 nan 0.000 0.436 130 V N 1.692 121.357 119.914 -0.415 0.000 2.567 130 V HA 0.295 4.415 4.120 -0.000 0.000 0.298 130 V C -0.197 175.531 176.094 -0.610 0.000 1.047 130 V CA -0.522 61.467 62.300 -0.519 0.000 0.880 130 V CB 2.144 33.529 31.823 -0.730 0.000 1.009 130 V HN 0.520 nan 8.190 nan 0.000 0.429 131 T N 4.070 118.388 114.554 -0.394 0.000 2.856 131 T HA 0.693 5.043 4.350 -0.000 0.000 0.283 131 T C -0.621 173.880 174.700 -0.333 0.000 1.008 131 T CA -0.506 61.362 62.100 -0.386 0.000 0.997 131 T CB 2.011 70.722 68.868 -0.261 0.000 0.992 131 T HN 0.338 nan 8.240 nan 0.000 0.454 132 V N 3.356 123.016 119.914 -0.424 0.000 2.444 132 V HA 0.421 4.541 4.120 -0.000 0.000 0.294 132 V C 0.013 176.049 176.094 -0.096 0.000 1.022 132 V CA -0.992 61.176 62.300 -0.220 0.000 0.850 132 V CB 1.483 33.205 31.823 -0.168 0.000 0.992 132 V HN 0.860 nan 8.190 nan 0.000 0.426 133 N N 4.856 123.518 118.700 -0.063 0.000 2.426 133 N HA 0.576 5.316 4.740 -0.000 0.000 0.257 133 N C -1.171 174.293 175.510 -0.078 0.000 1.002 133 N CA -0.510 52.496 53.050 -0.073 0.000 0.942 133 N CB 0.826 39.256 38.487 -0.095 0.000 1.112 133 N HN 0.580 nan 8.380 nan 0.000 0.499 134 L N 3.384 124.561 121.223 -0.077 0.000 2.325 134 L HA 0.736 5.076 4.340 -0.000 0.000 0.278 134 L C -0.310 176.416 176.870 -0.241 0.000 1.023 134 L CA -0.770 53.989 54.840 -0.134 0.000 0.811 134 L CB 1.788 43.816 42.059 -0.051 0.000 1.249 134 L HN 0.252 nan 8.230 nan 0.000 0.431 135 V N 2.712 122.441 119.914 -0.308 0.000 3.282 135 V HA 0.485 4.605 4.120 -0.000 0.000 0.295 135 V C -1.398 174.535 176.094 -0.268 0.000 1.451 135 V CA -0.794 61.304 62.300 -0.337 0.000 1.062 135 V CB 2.802 34.256 31.823 -0.616 0.000 1.128 135 V HN 0.866 nan 8.190 nan 0.000 0.456 136 R N 3.198 123.573 120.500 -0.210 0.000 2.536 136 R HA 0.537 4.877 4.340 -0.000 0.000 0.279 136 R C -2.101 174.209 176.300 0.016 0.000 1.001 136 R CA -1.392 54.615 56.100 -0.154 0.000 1.027 136 R CB 0.246 30.366 30.300 -0.300 0.000 1.096 136 R HN 0.465 nan 8.270 nan 0.000 0.502 137 P HA -0.277 nan 4.420 nan 0.000 0.232 137 P C 0.775 178.155 177.300 0.133 0.000 1.150 137 P CA 2.241 65.388 63.100 0.078 0.000 0.911 137 P CB -0.059 31.676 31.700 0.059 0.000 0.776 138 G N -3.185 105.750 108.800 0.225 0.000 3.678 138 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.287 138 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.287 138 G C 0.585 175.602 174.900 0.194 0.000 1.280 138 G CA -0.264 44.929 45.100 0.155 0.000 1.118 138 G HN 0.167 nan 8.290 nan 0.000 0.563 139 Y N 1.014 121.348 120.300 0.057 0.000 2.314 139 Y HA -0.028 4.522 4.550 -0.000 0.000 0.293 139 Y C 2.632 178.542 175.900 0.017 0.000 1.129 139 Y CA 0.939 59.062 58.100 0.038 0.000 1.201 139 Y CB 0.038 38.510 38.460 0.019 0.000 0.999 139 Y HN 0.337 nan 8.280 nan 0.000 0.541 140 R N -0.288 120.236 120.500 0.039 0.000 2.170 140 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 140 R C 1.712 177.953 176.300 -0.099 0.000 1.145 140 R CA 1.603 57.675 56.100 -0.046 0.000 0.984 140 R CB -0.486 29.814 30.300 0.000 0.000 0.869 140 R HN 0.294 nan 8.270 nan 0.000 0.455 141 V N 0.664 120.530 119.914 -0.079 0.000 2.469 141 V HA -0.220 3.900 4.120 -0.000 0.000 0.251 141 V C 2.154 178.173 176.094 -0.125 0.000 1.064 141 V CA 2.003 64.254 62.300 -0.080 0.000 1.066 141 V CB -0.494 31.297 31.823 -0.053 0.000 0.667 141 V HN 0.565 nan 8.190 nan 0.000 0.461 142 A N -1.845 120.840 122.820 -0.226 0.000 2.348 142 A HA 0.174 4.494 4.320 -0.000 0.000 0.224 142 A C 1.933 179.344 177.584 -0.289 0.000 1.227 142 A CA 0.106 51.989 52.037 -0.257 0.000 0.885 142 A CB 0.064 18.876 19.000 -0.314 0.000 0.933 142 A HN 0.308 nan 8.150 nan 0.000 0.506 143 K N 0.361 120.592 120.400 -0.282 0.000 2.399 143 K HA 0.101 4.421 4.320 -0.000 0.000 0.196 143 K C 0.875 177.409 176.600 -0.111 0.000 1.103 143 K CA 0.139 56.304 56.287 -0.203 0.000 0.986 143 K CB 0.223 32.601 32.500 -0.204 0.000 0.952 143 K HN 0.762 nan 8.250 nan 0.000 0.541 144 R N 0.889 121.332 120.500 -0.095 0.000 2.738 144 R HA 0.138 4.478 4.340 -0.000 0.000 0.275 144 R C 0.085 176.353 176.300 -0.053 0.000 1.121 144 R CA -0.045 56.019 56.100 -0.061 0.000 1.207 144 R CB 0.308 30.577 30.300 -0.051 0.000 1.141 144 R HN -0.271 nan 8.270 nan 0.000 0.571 145 D N 0.017 120.394 120.400 -0.039 0.000 2.202 145 D HA 0.001 4.641 4.640 -0.000 0.000 0.214 145 D C -0.156 176.125 176.300 -0.031 0.000 0.967 145 D CA 1.146 55.126 54.000 -0.033 0.000 0.871 145 D CB 0.058 40.842 40.800 -0.026 0.000 1.020 145 D HN 0.389 nan 8.370 nan 0.000 0.474 146 K N 0.716 121.099 120.400 -0.028 0.000 2.298 146 K HA 0.477 4.797 4.320 -0.000 0.000 0.280 146 K C 0.564 177.148 176.600 -0.028 0.000 1.032 146 K CA 0.204 56.476 56.287 -0.025 0.000 0.958 146 K CB 1.098 33.585 32.500 -0.020 0.000 0.978 146 K HN 0.044 nan 8.250 nan 0.000 0.472 147 A N 1.495 124.300 122.820 -0.025 0.000 2.750 147 A HA -0.240 4.080 4.320 -0.000 0.000 0.298 147 A C 0.611 178.176 177.584 -0.033 0.000 1.500 147 A CA 1.091 53.112 52.037 -0.026 0.000 0.891 147 A CB -2.541 16.445 19.000 -0.023 0.000 0.972 147 A HN 0.871 nan 8.150 nan 0.000 0.531 148 S N -1.497 114.180 115.700 -0.039 0.000 2.560 148 S HA 0.480 4.950 4.470 -0.000 0.000 0.276 148 S C 0.146 174.718 174.600 -0.047 0.000 1.350 148 S CA 0.771 58.940 58.200 -0.051 0.000 1.024 148 S CB 0.966 64.131 63.200 -0.059 0.000 0.864 148 S HN 1.108 nan 8.310 nan 0.000 0.536 149 R N -0.267 120.199 120.500 -0.056 0.000 2.692 149 R HA 0.499 4.839 4.340 -0.000 0.000 0.269 149 R C -1.109 175.163 176.300 -0.047 0.000 1.030 149 R CA -0.302 55.772 56.100 -0.043 0.000 0.882 149 R CB 2.071 32.351 30.300 -0.034 0.000 1.250 149 R HN 0.794 nan 8.270 nan 0.000 0.465 150 S N 2.494 118.177 115.700 -0.027 0.000 2.565 150 S HA 0.382 4.852 4.470 -0.000 0.000 0.274 150 S C 0.170 174.777 174.600 0.013 0.000 1.309 150 S CA -0.688 57.503 58.200 -0.014 0.000 1.043 150 S CB 0.407 63.607 63.200 0.001 0.000 0.939 150 S HN 0.383 nan 8.310 nan 0.000 0.504 151 I N 5.702 126.300 120.570 0.047 0.000 2.587 151 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 151 I C -1.944 174.233 176.117 0.100 0.000 1.134 151 I CA -2.269 59.093 61.300 0.104 0.000 1.410 151 I CB -0.446 37.676 38.000 0.203 0.000 1.392 151 I HN 0.452 nan 8.210 nan 0.000 0.545 152 P HA 0.033 nan 4.420 nan 0.000 0.266 152 P C 1.177 178.540 177.300 0.104 0.000 1.195 152 P CA 0.088 63.237 63.100 0.081 0.000 0.768 152 P CB 0.404 32.145 31.700 0.069 0.000 0.838 153 T N 0.875 115.474 114.554 0.074 0.000 2.699 153 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 153 T C 1.309 176.053 174.700 0.073 0.000 1.036 153 T CA 1.450 63.590 62.100 0.067 0.000 1.147 153 T CB -0.643 68.255 68.868 0.049 0.000 0.862 153 T HN 0.238 nan 8.240 nan 0.000 0.446 154 K N 0.691 121.140 120.400 0.082 0.000 2.152 154 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 154 K C 2.097 178.769 176.600 0.119 0.000 1.048 154 K CA 1.582 57.921 56.287 0.087 0.000 0.933 154 K CB -0.689 31.863 32.500 0.086 0.000 0.721 154 K HN 0.624 nan 8.250 nan 0.000 0.447 155 H N 0.229 119.322 119.070 0.039 0.000 2.551 155 H HA 0.213 4.769 4.556 -0.000 0.000 0.271 155 H C -0.120 175.234 175.328 0.043 0.000 0.984 155 H CA -0.212 55.861 56.048 0.042 0.000 1.164 155 H CB 0.317 30.106 29.762 0.045 0.000 1.437 155 H HN -0.110 nan 8.280 nan 0.000 0.550 156 R N 0.296 120.818 120.500 0.037 0.000 2.637 156 R HA 0.157 4.497 4.340 -0.000 0.000 0.269 156 R C -0.377 175.890 176.300 -0.055 0.000 1.089 156 R CA -0.765 55.339 56.100 0.006 0.000 1.177 156 R CB 0.616 30.943 30.300 0.044 0.000 1.091 156 R HN 0.187 nan 8.270 nan 0.000 0.540 157 L N 1.139 122.329 121.223 -0.056 0.000 2.399 157 L HA 0.294 4.634 4.340 -0.000 0.000 0.265 157 L C -0.529 176.339 176.870 -0.002 0.000 1.089 157 L CA -0.033 54.774 54.840 -0.056 0.000 0.802 157 L CB 0.977 42.990 42.059 -0.078 0.000 1.180 157 L HN 0.509 nan 8.230 nan 0.000 0.454 158 N N 2.327 121.035 118.700 0.015 0.000 2.362 158 N HA 0.528 5.268 4.740 -0.000 0.000 0.299 158 N C -2.233 173.321 175.510 0.073 0.000 1.170 158 N CA -1.312 51.761 53.050 0.039 0.000 0.825 158 N CB 1.306 39.808 38.487 0.025 0.000 1.299 158 N HN 0.303 nan 8.380 nan 0.000 0.502 159 P HA -0.167 nan 4.420 nan 0.000 0.215 159 P C 0.621 177.923 177.300 0.003 0.000 1.157 159 P CA 1.614 64.787 63.100 0.122 0.000 0.868 159 P CB 0.183 31.932 31.700 0.082 0.000 0.788 160 A N 0.203 123.007 122.820 -0.025 0.000 1.835 160 A HA -0.238 4.082 4.320 -0.000 0.000 0.215 160 A C 2.073 179.644 177.584 -0.022 0.000 1.199 160 A CA 2.142 54.144 52.037 -0.058 0.000 0.615 160 A CB -1.639 17.341 19.000 -0.034 0.000 0.838 160 A HN 0.114 nan 8.150 nan 0.000 0.444 161 D N 0.032 120.442 120.400 0.016 0.000 2.271 161 D HA -0.121 4.519 4.640 -0.000 0.000 0.207 161 D C 2.077 178.430 176.300 0.089 0.000 0.983 161 D CA 1.359 55.385 54.000 0.043 0.000 0.878 161 D CB -0.196 40.621 40.800 0.028 0.000 0.920 161 D HN 0.476 nan 8.370 nan 0.000 0.479 162 A N 0.714 123.598 122.820 0.107 0.000 1.854 162 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 162 A C 2.593 180.304 177.584 0.212 0.000 1.192 162 A CA 0.922 53.088 52.037 0.216 0.000 0.611 162 A CB -0.758 18.451 19.000 0.348 0.000 0.832 162 A HN 0.109 nan 8.150 nan 0.000 0.442 163 V N 0.384 120.294 119.914 -0.005 0.000 2.252 163 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 163 V C 3.071 179.138 176.094 -0.045 0.000 1.056 163 V CA 2.246 64.437 62.300 -0.182 0.000 1.022 163 V CB -1.603 29.995 31.823 -0.375 0.000 0.641 163 V HN 0.631 nan 8.190 nan 0.000 0.445 164 A N -0.062 122.751 122.820 -0.012 0.000 1.869 164 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 164 A C 2.122 179.743 177.584 0.062 0.000 1.203 164 A CA 2.551 54.598 52.037 0.018 0.000 0.638 164 A CB -0.911 18.112 19.000 0.040 0.000 0.831 164 A HN 0.562 nan 8.150 nan 0.000 0.450 165 F N 0.715 120.666 119.950 0.003 0.000 2.025 165 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 165 F C 2.076 177.897 175.800 0.035 0.000 1.132 165 F CA 2.095 60.109 58.000 0.024 0.000 1.191 165 F CB -0.479 38.542 39.000 0.034 0.000 0.963 165 F HN 0.222 nan 8.300 nan 0.000 0.481 166 I N 0.295 120.823 120.570 -0.069 0.000 2.142 166 I HA -0.299 3.870 4.170 -0.000 0.000 0.240 166 I C 2.491 178.520 176.117 -0.146 0.000 1.078 166 I CA 1.923 63.125 61.300 -0.162 0.000 1.343 166 I CB -0.898 37.133 38.000 0.052 0.000 1.046 166 I HN 0.281 nan 8.210 nan 0.000 0.405 167 E N 0.796 120.944 120.200 -0.087 0.000 2.147 167 E HA -0.301 4.049 4.350 -0.000 0.000 0.199 167 E C 1.744 178.288 176.600 -0.093 0.000 1.005 167 E CA 1.509 57.859 56.400 -0.083 0.000 0.810 167 E CB -0.073 29.576 29.700 -0.086 0.000 0.736 167 E HN 0.283 nan 8.360 nan 0.000 0.460 168 S N -0.331 115.295 115.700 -0.124 0.000 2.942 168 S HA 0.026 4.496 4.470 -0.000 0.000 0.244 168 S C -0.710 173.812 174.600 -0.131 0.000 1.011 168 S CA 0.355 58.482 58.200 -0.123 0.000 1.102 168 S CB -0.249 62.884 63.200 -0.111 0.000 0.812 168 S HN 0.193 nan 8.310 nan 0.000 0.486 169 T N 2.164 116.673 114.554 -0.075 0.000 3.523 169 T HA 0.221 4.571 4.350 -0.000 0.000 0.265 169 T C -1.434 173.455 174.700 0.315 0.000 0.986 169 T CA -0.515 61.645 62.100 0.101 0.000 1.616 169 T CB -0.204 68.622 68.868 -0.070 0.000 0.803 169 T HN 0.293 nan 8.240 nan 0.000 0.603 170 Y N 0.988 121.238 120.300 -0.083 0.000 3.178 170 Y HA -0.182 4.368 4.550 -0.000 0.000 0.200 170 Y C 0.400 176.263 175.900 -0.061 0.000 1.427 170 Y CA 0.692 58.755 58.100 -0.062 0.000 1.250 170 Y CB -2.290 36.139 38.460 -0.051 0.000 1.421 170 Y HN 0.909 nan 8.280 nan 0.000 0.506 171 D N -3.600 116.817 120.400 0.029 0.000 2.918 171 D HA 0.686 5.326 4.640 -0.000 0.000 0.342 171 D C -1.331 174.948 176.300 -0.036 0.000 1.403 171 D CA -0.713 53.286 54.000 -0.002 0.000 0.776 171 D CB 0.916 41.716 40.800 0.001 0.000 1.365 171 D HN -0.020 nan 8.370 nan 0.000 0.468 172 V N -0.026 119.864 119.914 -0.041 0.000 3.040 172 V HA 0.504 4.624 4.120 -0.000 0.000 0.312 172 V C 0.679 176.734 176.094 -0.065 0.000 1.115 172 V CA -0.669 61.599 62.300 -0.054 0.000 0.998 172 V CB 1.422 33.216 31.823 -0.047 0.000 1.042 172 V HN 0.847 nan 8.190 nan 0.000 0.433 173 E N 1.895 122.043 120.200 -0.086 0.000 4.347 173 E HA 0.199 4.549 4.350 -0.000 0.000 0.570 173 E C 0.324 176.863 176.600 -0.101 0.000 0.612 173 E CA -0.434 55.891 56.400 -0.124 0.000 3.726 173 E CB -0.234 29.371 29.700 -0.157 0.000 2.281 173 E HN 0.254 nan 8.360 nan 0.000 0.382 174 V N 0.000 119.840 119.914 -0.123 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.251 62.300 -0.082 0.000 1.235 174 V CB 0.000 31.779 31.823 -0.074 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556