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 2drc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PFNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 I N 2.944 123.581 120.570 0.113 0.000 2.377 2 I HA 0.549 4.720 4.170 0.001 0.000 0.293 2 I C -0.445 175.773 176.117 0.168 0.000 0.987 2 I CA -0.509 60.867 61.300 0.127 0.000 1.185 2 I CB 2.265 40.378 38.000 0.188 0.000 1.341 2 I HN 0.727 nan 8.210 nan 0.000 0.455 3 S N 6.354 122.140 115.700 0.142 0.000 2.542 3 S HA 0.674 5.145 4.470 0.001 0.000 0.293 3 S C -0.853 173.852 174.600 0.176 0.000 1.089 3 S CA -0.644 57.688 58.200 0.220 0.000 0.961 3 S CB 2.130 65.534 63.200 0.341 0.000 1.062 3 S HN 0.205 nan 8.310 nan 0.000 0.483 4 L N 2.352 123.716 121.223 0.235 0.000 2.325 4 L HA 0.644 4.984 4.340 0.001 0.000 0.278 4 L C -0.413 176.597 176.870 0.232 0.000 1.023 4 L CA -0.392 54.598 54.840 0.250 0.000 0.811 4 L CB 1.213 43.439 42.059 0.278 0.000 1.249 4 L HN 0.707 nan 8.230 nan 0.000 0.431 5 I N 2.139 122.853 120.570 0.239 0.000 2.533 5 I HA 0.852 5.023 4.170 0.001 0.000 0.290 5 I C -1.087 175.185 176.117 0.259 0.000 1.056 5 I CA -0.199 61.217 61.300 0.193 0.000 1.057 5 I CB 1.542 39.557 38.000 0.025 0.000 1.240 5 I HN 0.718 nan 8.210 nan 0.000 0.423 6 A N 5.354 128.239 122.820 0.109 0.000 2.604 6 A HA 0.890 5.211 4.320 0.001 0.000 0.295 6 A C -1.667 175.906 177.584 -0.019 0.000 1.067 6 A CA -0.433 51.631 52.037 0.046 0.000 0.683 6 A CB 1.623 20.402 19.000 -0.368 0.000 1.281 6 A HN 0.967 nan 8.150 nan 0.000 0.407 7 A N 1.516 124.362 122.820 0.043 0.000 2.291 7 A HA 0.714 5.035 4.320 0.001 0.000 0.311 7 A C -0.792 176.789 177.584 -0.004 0.000 1.224 7 A CA -0.329 51.707 52.037 -0.002 0.000 0.821 7 A CB 0.146 19.191 19.000 0.075 0.000 1.172 7 A HN 0.871 nan 8.150 nan 0.000 0.494 8 L N 2.242 123.403 121.223 -0.104 0.000 2.346 8 L HA 0.777 5.118 4.340 0.001 0.000 0.276 8 L C 0.613 177.485 176.870 0.005 0.000 1.006 8 L CA -0.680 54.145 54.840 -0.025 0.000 0.817 8 L CB 1.791 43.814 42.059 -0.060 0.000 1.272 8 L HN 0.755 nan 8.230 nan 0.000 0.421 9 A N 2.069 124.936 122.820 0.078 0.000 2.378 9 A HA 0.658 4.979 4.320 0.001 0.000 0.293 9 A C 0.071 177.702 177.584 0.078 0.000 1.250 9 A CA -0.427 51.645 52.037 0.060 0.000 0.915 9 A CB 0.921 19.995 19.000 0.124 0.000 1.402 9 A HN 0.632 nan 8.150 nan 0.000 0.502 10 V N -1.085 118.867 119.914 0.064 0.000 2.788 10 V HA 0.290 4.411 4.120 0.001 0.000 0.307 10 V C -0.072 176.086 176.094 0.106 0.000 1.069 10 V CA 1.003 63.349 62.300 0.076 0.000 1.173 10 V CB -0.089 31.769 31.823 0.058 0.000 0.925 10 V HN 0.952 nan 8.190 nan 0.000 0.492 11 D N 2.496 122.964 120.400 0.114 0.000 3.076 11 D HA -0.225 4.416 4.640 0.001 0.000 0.218 11 D C 0.816 177.269 176.300 0.256 0.000 1.156 11 D CA 1.236 55.332 54.000 0.159 0.000 0.921 11 D CB -1.173 39.731 40.800 0.174 0.000 1.113 11 D HN 1.099 nan 8.370 nan 0.000 0.418 12 R N -3.190 117.441 120.500 0.218 0.000 3.951 12 R HA -0.207 4.133 4.340 0.001 0.000 0.352 12 R C 0.043 176.490 176.300 0.245 0.000 1.178 12 R CA 0.841 57.105 56.100 0.274 0.000 0.949 12 R CB -2.358 28.155 30.300 0.355 0.000 1.452 12 R HN 0.260 nan 8.270 nan 0.000 0.540 13 V N 2.836 122.827 119.914 0.129 0.000 2.715 13 V HA 0.289 4.409 4.120 0.001 0.000 0.299 13 V C 1.044 177.163 176.094 0.042 0.000 1.054 13 V CA 0.512 62.780 62.300 -0.054 0.000 1.077 13 V CB 0.908 32.702 31.823 -0.048 0.000 0.972 13 V HN 0.291 nan 8.190 nan 0.000 0.484 14 I N 1.345 121.930 120.570 0.024 0.000 3.145 14 I HA 0.910 5.081 4.170 0.001 0.000 0.313 14 I C 0.514 176.652 176.117 0.035 0.000 1.122 14 I CA -1.028 60.334 61.300 0.103 0.000 0.987 14 I CB 1.975 40.115 38.000 0.234 0.000 1.236 14 I HN 0.617 nan 8.210 nan 0.000 0.453 15 G N 1.098 109.922 108.800 0.039 0.000 2.594 15 G HA2 0.343 4.304 3.960 0.001 0.000 0.243 15 G HA3 0.343 4.304 3.960 0.001 0.000 0.243 15 G C -0.178 174.704 174.900 -0.030 0.000 1.229 15 G CA -0.492 44.593 45.100 -0.025 0.000 0.843 15 G HN 0.875 nan 8.290 nan 0.000 0.578 16 M N -0.530 119.023 119.600 -0.078 0.000 3.049 16 M HA 0.298 4.778 4.480 0.001 0.000 0.234 16 M C 1.805 177.973 176.300 -0.219 0.000 1.632 16 M CA 0.827 56.048 55.300 -0.131 0.000 1.259 16 M CB 0.547 33.075 32.600 -0.119 0.000 1.199 16 M HN 0.743 nan 8.290 nan 0.000 0.580 17 E N -0.694 119.413 120.200 -0.156 0.000 3.590 17 E HA 0.159 4.510 4.350 0.001 0.000 0.223 17 E C -0.336 176.236 176.600 -0.047 0.000 1.195 17 E CA -0.180 56.156 56.400 -0.107 0.000 1.670 17 E CB 0.410 30.053 29.700 -0.096 0.000 1.578 17 E HN 0.405 nan 8.360 nan 0.000 0.763 18 N N 1.070 119.732 118.700 -0.063 0.000 2.482 18 N HA 0.327 5.068 4.740 0.001 0.000 0.260 18 N C -0.496 174.957 175.510 -0.095 0.000 1.236 18 N CA -0.009 53.001 53.050 -0.066 0.000 0.938 18 N CB 1.089 39.538 38.487 -0.064 0.000 1.128 18 N HN 0.301 nan 8.380 nan 0.000 0.448 19 A N 2.008 124.766 122.820 -0.105 0.000 2.520 19 A HA 0.068 4.389 4.320 0.001 0.000 0.235 19 A C 0.375 177.825 177.584 -0.223 0.000 1.065 19 A CA 0.016 51.964 52.037 -0.149 0.000 0.764 19 A CB 0.144 19.063 19.000 -0.135 0.000 1.002 19 A HN 0.539 nan 8.150 nan 0.000 0.502 20 M N 2.672 122.061 119.600 -0.352 0.000 2.238 20 M HA 0.199 4.680 4.480 0.001 0.000 0.347 20 M C -1.834 174.067 176.300 -0.666 0.000 1.173 20 M CA -2.088 52.852 55.300 -0.600 0.000 1.147 20 M CB 0.168 32.149 32.600 -1.032 0.000 1.547 20 M HN 0.408 nan 8.290 nan 0.000 0.455 21 P HA 0.242 nan 4.420 nan 0.000 0.220 21 P C -1.452 175.800 177.300 -0.080 0.000 1.806 21 P CA 0.033 62.989 63.100 -0.240 0.000 0.976 21 P CB -0.942 30.701 31.700 -0.096 0.000 1.952 22 F N -1.761 118.198 119.950 0.016 0.000 2.645 22 F HA 0.698 5.226 4.527 0.001 0.000 0.310 22 F C -1.276 174.547 175.800 0.039 0.000 1.102 22 F CA -2.181 55.856 58.000 0.062 0.000 0.952 22 F CB 0.945 39.917 39.000 -0.047 0.000 1.326 22 F HN -0.222 nan 8.300 nan 0.000 0.456 23 N N 1.951 120.877 118.700 0.377 0.000 2.576 23 N HA 0.518 5.258 4.740 0.001 0.000 0.269 23 N C -2.117 173.461 175.510 0.113 0.000 1.058 23 N CA -0.381 52.784 53.050 0.192 0.000 0.860 23 N CB 0.881 39.433 38.487 0.107 0.000 1.249 23 N HN 0.786 nan 8.380 nan 0.000 0.525 24 L N 4.987 126.247 121.223 0.063 0.000 2.470 24 L HA 0.443 4.784 4.340 0.001 0.000 0.253 24 L C -1.585 175.228 176.870 -0.094 0.000 1.163 24 L CA -1.517 53.258 54.840 -0.107 0.000 0.932 24 L CB 1.899 43.791 42.059 -0.278 0.000 1.213 24 L HN 0.313 nan 8.230 nan 0.000 0.485 25 P HA -0.143 nan 4.420 nan 0.000 0.220 25 P C 1.505 178.788 177.300 -0.028 0.000 1.148 25 P CA 0.976 64.062 63.100 -0.024 0.000 0.803 25 P CB 0.427 32.123 31.700 -0.006 0.000 0.782 26 A N 0.265 123.025 122.820 -0.101 0.000 1.972 26 A HA -0.230 4.091 4.320 0.001 0.000 0.219 26 A C 2.155 179.768 177.584 0.048 0.000 1.169 26 A CA 2.177 54.184 52.037 -0.051 0.000 0.635 26 A CB -1.601 17.288 19.000 -0.186 0.000 0.810 26 A HN 0.205 nan 8.150 nan 0.000 0.446 27 D N -0.562 119.786 120.400 -0.087 0.000 2.183 27 D HA -0.042 4.598 4.640 0.001 0.000 0.203 27 D C 1.774 178.213 176.300 0.231 0.000 0.969 27 D CA 0.694 54.778 54.000 0.140 0.000 0.842 27 D CB -0.144 40.645 40.800 -0.018 0.000 0.957 27 D HN 0.416 nan 8.370 nan 0.000 0.484 28 L N 0.002 121.298 121.223 0.122 0.000 2.141 28 L HA -0.043 4.297 4.340 0.001 0.000 0.209 28 L C 2.528 179.515 176.870 0.195 0.000 1.094 28 L CA 0.999 55.925 54.840 0.143 0.000 0.763 28 L CB -0.479 41.611 42.059 0.052 0.000 0.908 28 L HN 0.116 nan 8.230 nan 0.000 0.437 29 A N -0.225 122.678 122.820 0.138 0.000 1.898 29 A HA -0.257 4.063 4.320 0.001 0.000 0.216 29 A C 2.164 179.801 177.584 0.089 0.000 1.181 29 A CA 1.258 53.355 52.037 0.100 0.000 0.620 29 A CB -0.933 18.117 19.000 0.084 0.000 0.819 29 A HN 0.695 nan 8.150 nan 0.000 0.442 30 W N -0.208 121.033 121.300 -0.098 0.000 2.358 30 W HA -0.239 4.421 4.660 0.001 0.000 0.303 30 W C 1.838 178.263 176.519 -0.156 0.000 1.208 30 W CA 1.766 58.956 57.345 -0.260 0.000 1.274 30 W CB -0.531 28.592 29.460 -0.561 0.000 1.138 30 W HN 0.394 nan 8.180 nan 0.000 0.515 31 F N 2.250 122.173 119.950 -0.045 0.000 2.095 31 F HA -0.208 4.319 4.527 0.001 0.000 0.298 31 F C 2.656 178.322 175.800 -0.223 0.000 1.104 31 F CA 2.940 60.849 58.000 -0.152 0.000 1.232 31 F CB -0.746 38.254 39.000 0.000 0.000 0.987 31 F HN -0.198 nan 8.300 nan 0.000 0.475 32 K N 0.395 120.750 120.400 -0.074 0.000 2.026 32 K HA -0.236 4.085 4.320 0.001 0.000 0.208 32 K C 2.521 178.936 176.600 -0.308 0.000 1.048 32 K CA 1.519 57.697 56.287 -0.181 0.000 0.929 32 K CB -0.386 32.108 32.500 -0.010 0.000 0.713 32 K HN 0.257 nan 8.250 nan 0.000 0.439 33 R N 0.359 120.688 120.500 -0.284 0.000 2.105 33 R HA -0.106 4.234 4.340 0.001 0.000 0.239 33 R C 1.252 177.291 176.300 -0.436 0.000 1.135 33 R CA 1.686 57.602 56.100 -0.308 0.000 0.967 33 R CB -0.123 30.023 30.300 -0.256 0.000 0.861 33 R HN 0.284 nan 8.270 nan 0.000 0.442 34 N N -0.462 117.850 118.700 -0.646 0.000 2.412 34 N HA -0.043 4.698 4.740 0.001 0.000 0.184 34 N C 0.854 175.950 175.510 -0.689 0.000 1.101 34 N CA 1.378 53.978 53.050 -0.749 0.000 0.881 34 N CB 0.789 38.596 38.487 -1.132 0.000 0.969 34 N HN 0.436 nan 8.380 nan 0.000 0.459 35 T N -2.579 111.576 114.554 -0.665 0.000 2.971 35 T HA 0.196 4.546 4.350 0.001 0.000 0.252 35 T C 0.708 175.183 174.700 -0.376 0.000 1.022 35 T CA -0.384 61.369 62.100 -0.578 0.000 0.980 35 T CB 0.172 68.556 68.868 -0.805 0.000 1.044 35 T HN -0.133 nan 8.240 nan 0.000 0.501 36 L N 3.345 124.374 121.223 -0.323 0.000 2.559 36 L HA 0.154 4.494 4.340 0.001 0.000 0.282 36 L C 0.073 176.840 176.870 -0.171 0.000 1.232 36 L CA 1.288 56.003 54.840 -0.208 0.000 0.885 36 L CB -0.428 41.528 42.059 -0.172 0.000 1.131 36 L HN 0.321 nan 8.230 nan 0.000 0.498 37 D N 1.831 122.154 120.400 -0.129 0.000 3.041 37 D HA -0.201 4.440 4.640 0.001 0.000 0.220 37 D C -0.257 175.976 176.300 -0.112 0.000 1.157 37 D CA 1.003 54.940 54.000 -0.105 0.000 0.876 37 D CB -0.747 39.997 40.800 -0.094 0.000 1.107 37 D HN 0.619 nan 8.370 nan 0.000 0.422 38 K N -0.438 119.882 120.400 -0.134 0.000 2.480 38 K HA 0.554 4.875 4.320 0.001 0.000 0.258 38 K C -2.746 173.780 176.600 -0.124 0.000 0.990 38 K CA -1.686 54.522 56.287 -0.131 0.000 0.857 38 K CB 2.768 35.165 32.500 -0.171 0.000 1.384 38 K HN -0.226 nan 8.250 nan 0.000 0.446 39 P HA 0.143 nan 4.420 nan 0.000 0.282 39 P C -1.035 176.190 177.300 -0.125 0.000 1.249 39 P CA -0.597 62.441 63.100 -0.104 0.000 0.806 39 P CB 0.893 32.542 31.700 -0.085 0.000 0.984 40 V N 0.479 120.321 119.914 -0.120 0.000 2.656 40 V HA 0.619 4.740 4.120 0.001 0.000 0.307 40 V C -0.420 175.597 176.094 -0.129 0.000 1.051 40 V CA -0.869 61.359 62.300 -0.121 0.000 0.893 40 V CB 1.881 33.658 31.823 -0.076 0.000 0.999 40 V HN 0.301 nan 8.190 nan 0.000 0.426 41 I N 5.861 126.333 120.570 -0.163 0.000 2.404 41 I HA 0.686 4.857 4.170 0.001 0.000 0.293 41 I C -0.013 176.013 176.117 -0.151 0.000 0.992 41 I CA -0.490 60.697 61.300 -0.189 0.000 1.149 41 I CB 1.808 39.615 38.000 -0.320 0.000 1.315 41 I HN 0.896 nan 8.210 nan 0.000 0.446 42 M N 4.338 123.870 119.600 -0.114 0.000 2.631 42 M HA 0.799 5.280 4.480 0.001 0.000 0.288 42 M C -0.601 175.669 176.300 -0.051 0.000 1.260 42 M CA -0.617 54.640 55.300 -0.072 0.000 0.842 42 M CB 2.121 34.715 32.600 -0.009 0.000 1.743 42 M HN 0.479 nan 8.290 nan 0.000 0.461 43 G N 0.643 109.436 108.800 -0.012 0.000 2.535 43 G HA2 0.423 4.383 3.960 0.001 0.000 0.303 43 G HA3 0.423 4.383 3.960 0.001 0.000 0.303 43 G C 0.132 175.072 174.900 0.066 0.000 1.237 43 G CA -0.598 44.520 45.100 0.031 0.000 0.986 43 G HN 1.012 nan 8.290 nan 0.000 0.494 44 R N -1.197 119.338 120.500 0.058 0.000 2.081 44 R HA -0.096 4.244 4.340 0.001 0.000 0.235 44 R C 2.144 178.470 176.300 0.045 0.000 1.131 44 R CA 2.052 58.196 56.100 0.073 0.000 0.960 44 R CB -0.596 29.729 30.300 0.040 0.000 0.856 44 R HN 0.774 nan 8.270 nan 0.000 0.436 45 H N -1.310 117.833 119.070 0.122 0.000 2.389 45 H HA -0.001 4.556 4.556 0.001 0.000 0.299 45 H C 1.831 177.190 175.328 0.052 0.000 1.081 45 H CA 1.913 58.005 56.048 0.074 0.000 1.345 45 H CB 0.065 29.849 29.762 0.038 0.000 1.393 45 H HN 0.203 nan 8.280 nan 0.000 0.520 46 T N 0.677 115.333 114.554 0.170 0.000 2.708 46 T HA -0.231 4.120 4.350 0.001 0.000 0.266 46 T C 1.787 176.548 174.700 0.102 0.000 1.037 46 T CA 1.286 63.441 62.100 0.091 0.000 1.146 46 T CB -0.431 68.469 68.868 0.052 0.000 0.865 46 T HN 0.581 nan 8.240 nan 0.000 0.435 47 W N 2.356 123.628 121.300 -0.046 0.000 2.338 47 W HA -0.173 4.487 4.660 0.001 0.000 0.304 47 W C 1.734 178.235 176.519 -0.029 0.000 1.212 47 W CA 1.256 58.562 57.345 -0.065 0.000 1.264 47 W CB -0.056 29.342 29.460 -0.103 0.000 1.142 47 W HN 0.308 nan 8.180 nan 0.000 0.512 48 E N 0.270 120.363 120.200 -0.178 0.000 2.150 48 E HA -0.143 4.207 4.350 0.001 0.000 0.193 48 E C 2.216 178.675 176.600 -0.235 0.000 0.985 48 E CA 1.410 57.633 56.400 -0.295 0.000 0.814 48 E CB -0.595 29.059 29.700 -0.076 0.000 0.752 48 E HN 0.207 nan 8.360 nan 0.000 0.466 49 S N 0.933 116.553 115.700 -0.133 0.000 2.406 49 S HA -0.023 4.447 4.470 0.001 0.000 0.228 49 S C 2.112 176.613 174.600 -0.165 0.000 1.020 49 S CA 0.498 58.627 58.200 -0.118 0.000 0.965 49 S CB -0.084 63.073 63.200 -0.072 0.000 0.798 49 S HN 0.193 nan 8.310 nan 0.000 0.488 50 I N 0.634 121.085 120.570 -0.199 0.000 2.202 50 I HA -0.034 4.137 4.170 0.001 0.000 0.242 50 I C 2.143 178.095 176.117 -0.274 0.000 1.091 50 I CA 1.011 62.190 61.300 -0.201 0.000 1.368 50 I CB -0.598 37.322 38.000 -0.132 0.000 1.058 50 I HN 0.480 nan 8.210 nan 0.000 0.410 51 G N 1.686 110.205 108.800 -0.469 0.000 2.176 51 G HA2 -0.282 3.679 3.960 0.001 0.000 0.253 51 G HA3 -0.282 3.679 3.960 0.001 0.000 0.253 51 G C 0.336 174.963 174.900 -0.454 0.000 0.979 51 G CA 0.426 45.252 45.100 -0.456 0.000 0.641 51 G HN 0.616 nan 8.290 nan 0.000 0.530 52 R N -2.150 118.062 120.500 -0.480 0.000 2.829 52 R HA 0.559 4.899 4.340 0.001 0.000 0.283 52 R C -3.524 172.772 176.300 -0.006 0.000 1.013 52 R CA -1.619 54.359 56.100 -0.203 0.000 0.848 52 R CB -0.176 30.077 30.300 -0.079 0.000 1.291 52 R HN 0.042 nan 8.270 nan 0.000 0.496 53 P HA 0.165 nan 4.420 nan 0.000 0.271 53 P C -0.678 176.698 177.300 0.127 0.000 1.216 53 P CA -0.294 62.962 63.100 0.260 0.000 0.776 53 P CB 0.484 32.291 31.700 0.177 0.000 0.881 54 L N 5.679 126.973 121.223 0.118 0.000 2.319 54 L HA 0.300 4.641 4.340 0.001 0.000 0.280 54 L C -1.855 175.040 176.870 0.042 0.000 1.099 54 L CA -1.912 52.976 54.840 0.081 0.000 0.828 54 L CB 0.273 42.399 42.059 0.113 0.000 1.150 54 L HN 0.238 nan 8.230 nan 0.000 0.442 55 P HA 0.116 nan 4.420 nan 0.000 0.271 55 P C 0.750 178.041 177.300 -0.014 0.000 1.218 55 P CA 0.107 63.211 63.100 0.007 0.000 0.780 55 P CB 0.972 32.675 31.700 0.005 0.000 0.901 56 G N 1.052 109.838 108.800 -0.023 0.000 2.155 56 G HA2 -0.270 3.690 3.960 0.001 0.000 0.257 56 G HA3 -0.270 3.690 3.960 0.001 0.000 0.257 56 G C 0.107 174.972 174.900 -0.058 0.000 0.983 56 G CA 0.029 45.104 45.100 -0.041 0.000 0.676 56 G HN 0.650 nan 8.290 nan 0.000 0.528 57 R N -0.718 119.751 120.500 -0.052 0.000 2.725 57 R HA 0.575 4.915 4.340 0.001 0.000 0.277 57 R C -0.220 176.044 176.300 -0.059 0.000 0.987 57 R CA -0.928 55.131 56.100 -0.068 0.000 0.901 57 R CB 1.549 31.802 30.300 -0.077 0.000 1.207 57 R HN 0.133 nan 8.270 nan 0.000 0.463 58 K N 1.893 122.250 120.400 -0.073 0.000 2.276 58 K HA 0.189 4.509 4.320 0.001 0.000 0.285 58 K C -0.792 175.751 176.600 -0.095 0.000 1.062 58 K CA -0.181 56.060 56.287 -0.076 0.000 0.918 58 K CB 0.543 32.999 32.500 -0.074 0.000 1.055 58 K HN 0.520 nan 8.250 nan 0.000 0.477 59 N N 5.641 124.273 118.700 -0.114 0.000 2.422 59 N HA 0.240 4.981 4.740 0.001 0.000 0.266 59 N C -0.831 174.520 175.510 -0.265 0.000 1.007 59 N CA -0.355 52.598 53.050 -0.162 0.000 0.941 59 N CB 1.142 39.534 38.487 -0.157 0.000 1.115 59 N HN 0.404 nan 8.380 nan 0.000 0.492 60 I N 3.764 124.182 120.570 -0.253 0.000 2.382 60 I HA 0.325 4.495 4.170 0.001 0.000 0.286 60 I C -0.584 175.332 176.117 -0.335 0.000 1.002 60 I CA -0.764 60.371 61.300 -0.276 0.000 1.135 60 I CB 1.379 39.283 38.000 -0.159 0.000 1.288 60 I HN 0.250 nan 8.210 nan 0.000 0.448 61 I N 7.196 127.462 120.570 -0.507 0.000 2.339 61 I HA 0.339 4.509 4.170 0.001 0.000 0.290 61 I C -0.206 175.799 176.117 -0.187 0.000 0.994 61 I CA -0.847 60.157 61.300 -0.493 0.000 1.191 61 I CB 1.408 38.749 38.000 -1.099 0.000 1.343 61 I HN 0.481 nan 8.210 nan 0.000 0.458 62 L N 5.918 127.103 121.223 -0.062 0.000 2.255 62 L HA 0.561 4.902 4.340 0.001 0.000 0.289 62 L C -0.035 176.878 176.870 0.072 0.000 1.046 62 L CA 0.213 55.078 54.840 0.042 0.000 0.816 62 L CB 0.815 42.930 42.059 0.092 0.000 1.197 62 L HN 0.821 nan 8.230 nan 0.000 0.427 63 S N 1.868 117.633 115.700 0.110 0.000 2.567 63 S HA 0.257 4.727 4.470 0.001 0.000 0.270 63 S C 0.232 174.886 174.600 0.089 0.000 1.152 63 S CA -0.430 57.837 58.200 0.113 0.000 0.835 63 S CB 1.991 65.299 63.200 0.179 0.000 1.115 63 S HN 0.525 nan 8.310 nan 0.000 0.459 64 S N 1.076 116.810 115.700 0.057 0.000 2.470 64 S HA 0.139 4.609 4.470 0.001 0.000 0.225 64 S C 0.714 175.318 174.600 0.006 0.000 1.006 64 S CA 0.389 58.607 58.200 0.031 0.000 0.934 64 S CB -0.108 63.107 63.200 0.025 0.000 0.778 64 S HN 0.634 nan 8.310 nan 0.000 0.517 65 Q N 0.685 120.486 119.800 0.002 0.000 2.222 65 Q HA 0.437 4.778 4.340 0.001 0.000 0.211 65 Q C -1.687 174.229 176.000 -0.140 0.000 1.013 65 Q CA -1.369 54.401 55.803 -0.054 0.000 0.993 65 Q CB -0.969 27.739 28.738 -0.050 0.000 1.151 65 Q HN 0.172 nan 8.270 nan 0.000 0.544 66 P HA 0.405 nan 4.420 nan 0.000 0.284 66 P C -0.096 176.668 177.300 -0.893 0.000 1.258 66 P CA -0.121 62.732 63.100 -0.412 0.000 0.824 66 P CB 0.733 nan 31.700 nan 0.000 1.038 67 G N 0.293 108.300 108.800 -1.321 0.000 2.298 67 G HA2 0.420 4.381 3.960 0.001 0.000 0.263 67 G HA3 0.420 4.381 3.960 0.001 0.000 0.263 67 G C 1.075 175.255 174.900 -1.201 0.000 1.229 67 G CA 0.989 44.503 45.100 -2.642 0.000 0.976 67 G HN 0.850 nan 8.290 nan 0.000 0.459 68 T N 1.715 115.714 114.554 -0.925 0.000 2.698 68 T HA 0.003 4.353 4.350 0.001 0.000 0.260 68 T C 1.067 175.773 174.700 0.010 0.000 1.044 68 T CA 1.070 63.041 62.100 -0.215 0.000 1.149 68 T CB -0.035 68.865 68.868 0.053 0.000 0.864 68 T HN 0.471 nan 8.240 nan 0.000 0.419 69 D N 1.185 121.760 120.400 0.291 0.000 2.225 69 D HA 0.111 4.751 4.640 0.001 0.000 0.248 69 D C 0.257 176.778 176.300 0.369 0.000 1.096 69 D CA -0.311 53.906 54.000 0.363 0.000 0.863 69 D CB 1.176 42.278 40.800 0.503 0.000 1.156 69 D HN 0.527 nan 8.370 nan 0.000 0.450 70 D N 3.085 123.606 120.400 0.201 0.000 2.347 70 D HA -0.096 4.545 4.640 0.001 0.000 0.215 70 D C 0.990 177.351 176.300 0.102 0.000 0.976 70 D CA 0.145 54.230 54.000 0.143 0.000 0.884 70 D CB 0.200 41.050 40.800 0.084 0.000 0.915 70 D HN 0.329 nan 8.370 nan 0.000 0.526 71 R N 0.555 121.115 120.500 0.100 0.000 2.276 71 R HA 0.089 4.429 4.340 0.001 0.000 0.203 71 R C 1.049 177.330 176.300 -0.031 0.000 1.017 71 R CA 0.368 56.498 56.100 0.051 0.000 1.010 71 R CB 0.397 30.750 30.300 0.090 0.000 0.900 71 R HN 0.220 nan 8.270 nan 0.000 0.469 72 V N -3.371 116.471 119.914 -0.121 0.000 3.113 72 V HA 0.514 4.634 4.120 0.001 0.000 0.316 72 V C -0.222 175.660 176.094 -0.353 0.000 1.125 72 V CA -0.950 61.145 62.300 -0.341 0.000 1.026 72 V CB 2.147 33.535 31.823 -0.725 0.000 1.080 72 V HN -0.209 nan 8.190 nan 0.000 0.444 73 T N 1.916 116.235 114.554 -0.392 0.000 2.767 73 T HA 0.507 4.858 4.350 0.001 0.000 0.284 73 T C -1.138 173.344 174.700 -0.364 0.000 0.973 73 T CA 0.291 62.249 62.100 -0.236 0.000 0.996 73 T CB 0.586 69.368 68.868 -0.144 0.000 0.927 73 T HN 0.689 nan 8.240 nan 0.000 0.456 74 W N 3.571 124.787 121.300 -0.140 0.000 2.391 74 W HA 0.578 5.238 4.660 0.001 0.000 0.311 74 W C -0.111 176.357 176.519 -0.084 0.000 1.087 74 W CA -0.777 56.484 57.345 -0.139 0.000 1.209 74 W CB 0.939 30.316 29.460 -0.139 0.000 1.273 74 W HN 0.506 nan 8.180 nan 0.000 0.482 75 V N -0.132 119.859 119.914 0.129 0.000 2.914 75 V HA 0.890 5.011 4.120 0.001 0.000 0.314 75 V C 0.113 176.262 176.094 0.092 0.000 1.084 75 V CA -0.887 61.465 62.300 0.087 0.000 0.963 75 V CB 1.248 33.101 31.823 0.051 0.000 1.025 75 V HN 0.546 nan 8.190 nan 0.000 0.432 76 K N 0.810 121.250 120.400 0.067 0.000 2.353 76 K HA 0.633 4.954 4.320 0.001 0.000 0.195 76 K C 0.835 177.461 176.600 0.043 0.000 1.031 76 K CA 0.740 57.060 56.287 0.055 0.000 1.079 76 K CB -0.032 32.490 32.500 0.038 0.000 0.857 76 K HN 1.554 nan 8.250 nan 0.000 0.535 77 S N -1.782 113.943 115.700 0.042 0.000 2.588 77 S HA 0.456 4.926 4.470 0.001 0.000 0.275 77 S C 0.967 175.587 174.600 0.033 0.000 1.130 77 S CA 0.022 58.237 58.200 0.025 0.000 0.855 77 S CB 1.716 64.922 63.200 0.010 0.000 1.116 77 S HN 0.034 nan 8.310 nan 0.000 0.472 78 V N 1.541 121.443 119.914 -0.021 0.000 2.332 78 V HA -0.161 3.959 4.120 0.001 0.000 0.248 78 V C 2.188 178.284 176.094 0.004 0.000 1.055 78 V CA 2.522 64.781 62.300 -0.068 0.000 1.038 78 V CB -0.952 30.673 31.823 -0.329 0.000 0.651 78 V HN 0.930 nan 8.190 nan 0.000 0.450 79 D N -0.442 119.948 120.400 -0.016 0.000 2.097 79 D HA -0.180 4.461 4.640 0.001 0.000 0.195 79 D C 2.251 178.573 176.300 0.037 0.000 0.989 79 D CA 1.427 55.432 54.000 0.009 0.000 0.827 79 D CB -0.148 40.650 40.800 -0.003 0.000 0.966 79 D HN 0.518 nan 8.370 nan 0.000 0.456 80 E N -0.128 120.094 120.200 0.036 0.000 2.110 80 E HA -0.144 4.207 4.350 0.001 0.000 0.193 80 E C 1.970 178.603 176.600 0.054 0.000 0.988 80 E CA 1.025 57.448 56.400 0.039 0.000 0.804 80 E CB -0.019 29.704 29.700 0.038 0.000 0.745 80 E HN 0.227 nan 8.360 nan 0.000 0.458 81 A N 0.613 123.486 122.820 0.089 0.000 1.858 81 A HA -0.207 4.114 4.320 0.001 0.000 0.216 81 A C 2.137 179.783 177.584 0.104 0.000 1.190 81 A CA 1.409 53.513 52.037 0.111 0.000 0.617 81 A CB -0.663 18.484 19.000 0.244 0.000 0.827 81 A HN 0.240 nan 8.150 nan 0.000 0.443 82 I N -0.100 120.558 120.570 0.147 0.000 2.127 82 I HA -0.317 3.854 4.170 0.001 0.000 0.241 82 I C 2.977 179.131 176.117 0.062 0.000 1.075 82 I CA 1.312 62.686 61.300 0.122 0.000 1.334 82 I CB -0.318 37.766 38.000 0.140 0.000 1.040 82 I HN 0.351 nan 8.210 nan 0.000 0.405 83 A N 0.518 123.367 122.820 0.049 0.000 1.940 83 A HA -0.191 4.129 4.320 0.001 0.000 0.219 83 A C 2.491 180.085 177.584 0.017 0.000 1.176 83 A CA 1.839 53.893 52.037 0.029 0.000 0.631 83 A CB -0.977 18.037 19.000 0.024 0.000 0.814 83 A HN 0.451 nan 8.150 nan 0.000 0.446 84 A N -1.332 121.497 122.820 0.015 0.000 2.076 84 A HA -0.151 4.169 4.320 0.001 0.000 0.220 84 A C 2.141 179.717 177.584 -0.013 0.000 1.160 84 A CA 1.594 53.630 52.037 -0.003 0.000 0.653 84 A CB -1.128 17.864 19.000 -0.012 0.000 0.801 84 A HN 0.611 nan 8.150 nan 0.000 0.455 85 C N -1.910 117.387 119.300 -0.005 0.000 2.450 85 C HA 0.411 4.872 4.460 0.001 0.000 0.279 85 C C 1.865 176.847 174.990 -0.013 0.000 1.335 85 C CA 0.436 59.444 59.018 -0.016 0.000 1.749 85 C CB -1.542 26.193 27.740 -0.009 0.000 1.963 85 C HN 1.120 nan 8.230 nan 0.000 0.501 86 G N 0.206 109.004 108.800 -0.003 0.000 2.642 86 G HA2 -0.218 3.742 3.960 0.001 0.000 0.231 86 G HA3 -0.218 3.742 3.960 0.001 0.000 0.231 86 G C -0.935 173.964 174.900 -0.002 0.000 1.338 86 G CA 0.032 45.129 45.100 -0.004 0.000 0.883 86 G HN 0.416 nan 8.290 nan 0.000 0.570 87 D N 0.511 120.908 120.400 -0.004 0.000 2.467 87 D HA 0.498 5.139 4.640 0.001 0.000 0.220 87 D C 0.545 176.841 176.300 -0.008 0.000 1.103 87 D CA 0.482 54.481 54.000 -0.003 0.000 0.886 87 D CB 0.797 41.596 40.800 -0.001 0.000 1.025 87 D HN 0.930 nan 8.370 nan 0.000 0.514 88 V N 1.525 121.434 119.914 -0.009 0.000 3.074 88 V HA 0.625 4.745 4.120 0.001 0.000 0.314 88 V C -1.834 174.254 176.094 -0.010 0.000 1.117 88 V CA -1.503 60.788 62.300 -0.016 0.000 1.014 88 V CB 1.423 33.230 31.823 -0.027 0.000 1.057 88 V HN 0.160 nan 8.190 nan 0.000 0.438 89 P HA 0.122 nan 4.420 nan 0.000 0.218 89 P C 0.071 177.370 177.300 -0.002 0.000 1.152 89 P CA 1.002 64.098 63.100 -0.007 0.000 0.826 89 P CB 0.355 32.047 31.700 -0.013 0.000 0.790 90 E N -0.606 119.584 120.200 -0.016 0.000 2.290 90 E HA 0.432 4.783 4.350 0.001 0.000 0.274 90 E C -1.255 175.324 176.600 -0.035 0.000 0.889 90 E CA -0.610 55.785 56.400 -0.009 0.000 0.760 90 E CB 1.455 31.149 29.700 -0.010 0.000 1.206 90 E HN -0.140 nan 8.360 nan 0.000 0.419 91 I N 4.022 124.578 120.570 -0.023 0.000 2.412 91 I HA 0.340 4.511 4.170 0.001 0.000 0.296 91 I C -0.298 175.769 176.117 -0.083 0.000 0.987 91 I CA -0.985 60.280 61.300 -0.059 0.000 1.180 91 I CB 1.449 39.426 38.000 -0.038 0.000 1.340 91 I HN 0.431 nan 8.210 nan 0.000 0.455 92 M N 6.276 125.795 119.600 -0.135 0.000 2.149 92 M HA 0.379 4.860 4.480 0.001 0.000 0.342 92 M C -0.658 175.555 176.300 -0.146 0.000 1.068 92 M CA -0.758 54.453 55.300 -0.148 0.000 0.991 92 M CB 1.494 33.955 32.600 -0.232 0.000 1.596 92 M HN 0.155 nan 8.290 nan 0.000 0.439 93 V N 5.714 125.568 119.914 -0.100 0.000 2.370 93 V HA 0.330 4.450 4.120 0.001 0.000 0.279 93 V C 1.068 177.213 176.094 0.084 0.000 1.029 93 V CA -0.319 61.894 62.300 -0.145 0.000 0.870 93 V CB 1.242 32.927 31.823 -0.230 0.000 0.984 93 V HN 0.873 nan 8.190 nan 0.000 0.451 94 I N 2.205 122.806 120.570 0.051 0.000 3.976 94 I HA 0.748 4.919 4.170 0.001 0.000 0.337 94 I C 0.756 176.908 176.117 0.058 0.000 1.359 94 I CA 0.255 61.673 61.300 0.197 0.000 1.098 94 I CB 0.001 38.171 38.000 0.283 0.000 1.027 94 I HN 0.745 nan 8.210 nan 0.000 0.394 95 G N 0.479 109.056 108.800 -0.371 0.000 2.498 95 G HA2 0.121 4.081 3.960 0.001 0.000 0.651 95 G HA3 0.121 4.081 3.960 0.001 0.000 0.651 95 G C -0.128 174.556 174.900 -0.359 0.000 1.284 95 G CA -0.613 43.980 45.100 -0.845 0.000 0.950 95 G HN 0.589 nan 8.290 nan 0.000 0.511 96 G N -0.996 107.648 108.800 -0.259 0.000 2.531 96 G HA2 0.611 4.572 3.960 0.001 0.000 0.253 96 G HA3 0.611 4.572 3.960 0.001 0.000 0.253 96 G C 1.678 176.385 174.900 -0.322 0.000 1.439 96 G CA 1.011 45.960 45.100 -0.252 0.000 1.056 96 G HN 1.975 nan 8.290 nan 0.000 0.555 97 G N -0.027 108.772 108.800 -0.001 0.000 2.681 97 G HA2 -0.286 3.675 3.960 0.001 0.000 0.220 97 G HA3 -0.286 3.675 3.960 0.001 0.000 0.220 97 G C 1.843 176.795 174.900 0.086 0.000 1.210 97 G CA 1.143 46.322 45.100 0.132 0.000 0.783 97 G HN 0.434 nan 8.290 nan 0.000 0.609 98 R N -0.057 120.477 120.500 0.056 0.000 2.120 98 R HA -0.019 4.321 4.340 0.001 0.000 0.234 98 R C 2.727 179.071 176.300 0.073 0.000 1.123 98 R CA 1.068 57.207 56.100 0.065 0.000 0.975 98 R CB -0.980 29.360 30.300 0.067 0.000 0.866 98 R HN 0.398 nan 8.270 nan 0.000 0.446 99 V N 0.312 120.245 119.914 0.032 0.000 2.358 99 V HA -0.239 3.882 4.120 0.001 0.000 0.246 99 V C 2.000 178.215 176.094 0.201 0.000 1.047 99 V CA 1.531 63.890 62.300 0.099 0.000 1.035 99 V CB -0.652 31.163 31.823 -0.013 0.000 0.658 99 V HN 0.144 nan 8.190 nan 0.000 0.452 100 Y N 0.909 121.287 120.300 0.130 0.000 2.224 100 Y HA -0.174 4.376 4.550 0.001 0.000 0.289 100 Y C 2.521 178.433 175.900 0.020 0.000 1.146 100 Y CA 1.174 59.308 58.100 0.058 0.000 1.182 100 Y CB -0.684 37.697 38.460 -0.132 0.000 0.983 100 Y HN 0.386 nan 8.280 nan 0.000 0.524 101 E N -0.273 120.023 120.200 0.159 0.000 2.077 101 E HA -0.242 4.108 4.350 0.001 0.000 0.193 101 E C 2.065 178.714 176.600 0.082 0.000 0.989 101 E CA 1.390 57.840 56.400 0.082 0.000 0.800 101 E CB -0.194 29.541 29.700 0.059 0.000 0.746 101 E HN 0.581 nan 8.360 nan 0.000 0.452 102 Q N -0.732 119.118 119.800 0.083 0.000 2.167 102 Q HA -0.085 4.256 4.340 0.001 0.000 0.202 102 Q C 1.343 177.279 176.000 -0.108 0.000 0.970 102 Q CA 0.975 56.754 55.803 -0.040 0.000 0.855 102 Q CB 0.100 28.778 28.738 -0.100 0.000 0.911 102 Q HN 0.264 nan 8.270 nan 0.000 0.438 103 F N -0.550 119.451 119.950 0.086 0.000 2.731 103 F HA 0.091 4.619 4.527 0.001 0.000 0.298 103 F C 1.700 177.577 175.800 0.130 0.000 1.106 103 F CA -0.079 57.983 58.000 0.104 0.000 1.329 103 F CB 0.204 39.277 39.000 0.122 0.000 1.100 103 F HN 0.021 nan 8.300 nan 0.000 0.592 104 L N 1.358 122.752 121.223 0.286 0.000 2.013 104 L HA -0.193 4.148 4.340 0.001 0.000 0.212 104 L C -0.452 176.577 176.870 0.265 0.000 1.073 104 L CA 2.044 57.039 54.840 0.257 0.000 0.753 104 L CB -1.466 40.690 42.059 0.161 0.000 0.890 104 L HN 0.048 nan 8.230 nan 0.000 0.432 105 P HA -0.189 nan 4.420 nan 0.000 0.217 105 P C 1.037 178.415 177.300 0.130 0.000 1.148 105 P CA 1.595 64.777 63.100 0.137 0.000 0.828 105 P CB -0.051 31.692 31.700 0.071 0.000 0.783 106 K N -1.061 119.428 120.400 0.148 0.000 2.426 106 K HA 0.244 4.564 4.320 0.001 0.000 0.193 106 K C 0.912 177.633 176.600 0.202 0.000 1.028 106 K CA -0.131 56.245 56.287 0.148 0.000 1.047 106 K CB 0.043 32.636 32.500 0.155 0.000 0.821 106 K HN 0.052 nan 8.250 nan 0.000 0.513 107 A N 1.631 124.618 122.820 0.279 0.000 2.440 107 A HA 0.010 4.330 4.320 0.001 0.000 0.251 107 A C 0.776 178.562 177.584 0.337 0.000 1.089 107 A CA -0.118 52.125 52.037 0.344 0.000 0.779 107 A CB 0.662 19.922 19.000 0.434 0.000 1.022 107 A HN 0.293 nan 8.150 nan 0.000 0.492 108 Q N 0.858 120.829 119.800 0.286 0.000 2.350 108 Q HA 0.226 4.567 4.340 0.001 0.000 0.225 108 Q C 0.230 176.437 176.000 0.345 0.000 0.878 108 Q CA 0.501 56.416 55.803 0.187 0.000 0.935 108 Q CB 0.190 28.988 28.738 0.099 0.000 1.099 108 Q HN 0.696 nan 8.270 nan 0.000 0.527 109 K N 0.229 120.878 120.400 0.415 0.000 2.502 109 K HA 0.514 4.834 4.320 0.001 0.000 0.257 109 K C -1.852 174.854 176.600 0.176 0.000 0.938 109 K CA -0.610 55.863 56.287 0.311 0.000 0.819 109 K CB 1.673 34.241 32.500 0.113 0.000 1.333 109 K HN 0.055 nan 8.250 nan 0.000 0.434 110 L N 3.618 124.812 121.223 -0.048 0.000 2.410 110 L HA 0.479 4.819 4.340 0.001 0.000 0.270 110 L C -1.467 175.340 176.870 -0.105 0.000 0.983 110 L CA -0.981 53.775 54.840 -0.139 0.000 0.822 110 L CB 1.456 43.198 42.059 -0.528 0.000 1.285 110 L HN 0.589 nan 8.230 nan 0.000 0.409 111 Y N 4.028 124.320 120.300 -0.015 0.000 2.402 111 Y HA 0.592 5.143 4.550 0.001 0.000 0.332 111 Y C -0.208 175.751 175.900 0.098 0.000 0.960 111 Y CA -0.560 57.632 58.100 0.153 0.000 1.228 111 Y CB 1.174 39.727 38.460 0.154 0.000 1.120 111 Y HN 0.306 nan 8.280 nan 0.000 0.491 112 L N 2.743 124.055 121.223 0.148 0.000 2.342 112 L HA 0.702 5.042 4.340 0.001 0.000 0.271 112 L C -0.278 176.496 176.870 -0.160 0.000 1.008 112 L CA -0.810 53.933 54.840 -0.162 0.000 0.818 112 L CB 2.337 44.098 42.059 -0.497 0.000 1.296 112 L HN 0.432 nan 8.230 nan 0.000 0.427 113 T N 0.663 115.067 114.554 -0.250 0.000 2.809 113 T HA 0.355 4.706 4.350 0.001 0.000 0.296 113 T C -0.541 173.919 174.700 -0.401 0.000 1.015 113 T CA -0.533 61.430 62.100 -0.227 0.000 0.954 113 T CB 0.154 68.992 68.868 -0.051 0.000 0.950 113 T HN 0.307 nan 8.240 nan 0.000 0.450 114 H N 3.633 122.637 119.070 -0.111 0.000 2.652 114 H HA 0.397 4.953 4.556 0.001 0.000 0.298 114 H C -0.072 175.183 175.328 -0.122 0.000 1.076 114 H CA -0.316 55.675 56.048 -0.094 0.000 1.360 114 H CB 0.843 30.574 29.762 -0.052 0.000 1.421 114 H HN 0.482 nan 8.280 nan 0.000 0.464 115 I N 2.951 123.476 120.570 -0.074 0.000 2.412 115 I HA 0.030 4.200 4.170 0.001 0.000 0.296 115 I C 0.408 176.473 176.117 -0.086 0.000 0.987 115 I CA -0.602 60.596 61.300 -0.171 0.000 1.180 115 I CB 1.482 39.184 38.000 -0.495 0.000 1.340 115 I HN 0.405 nan 8.210 nan 0.000 0.455 116 D N 7.243 127.630 120.400 -0.022 0.000 2.688 116 D HA 0.334 4.974 4.640 0.001 0.000 0.228 116 D C -0.172 176.161 176.300 0.056 0.000 1.116 116 D CA 0.222 54.253 54.000 0.050 0.000 1.023 116 D CB 0.469 41.341 40.800 0.120 0.000 1.100 116 D HN 0.520 nan 8.370 nan 0.000 0.487 117 A N 1.527 124.307 122.820 -0.066 0.000 2.398 117 A HA 0.412 4.733 4.320 0.001 0.000 0.301 117 A C -0.253 177.339 177.584 0.013 0.000 1.041 117 A CA -0.854 51.128 52.037 -0.093 0.000 0.711 117 A CB 1.742 20.450 19.000 -0.486 0.000 1.240 117 A HN 0.113 nan 8.150 nan 0.000 0.420 118 E N 1.438 121.676 120.200 0.064 0.000 2.174 118 E HA 0.524 4.874 4.350 0.001 0.000 0.282 118 E C -1.016 175.619 176.600 0.059 0.000 0.992 118 E CA -0.600 55.837 56.400 0.061 0.000 0.803 118 E CB 2.010 31.748 29.700 0.063 0.000 1.090 118 E HN 0.308 nan 8.360 nan 0.000 0.396 119 V N 2.804 122.747 119.914 0.049 0.000 2.823 119 V HA 0.163 4.284 4.120 0.001 0.000 0.312 119 V C -0.409 175.696 176.094 0.019 0.000 1.072 119 V CA -0.999 61.319 62.300 0.029 0.000 0.937 119 V CB 2.169 34.007 31.823 0.024 0.000 1.013 119 V HN 0.641 nan 8.190 nan 0.000 0.430 120 E N 2.158 122.362 120.200 0.007 0.000 2.259 120 E HA 0.673 5.024 4.350 0.001 0.000 0.281 120 E C 0.124 176.713 176.600 -0.017 0.000 1.027 120 E CA -0.294 56.111 56.400 0.007 0.000 0.838 120 E CB 1.682 31.387 29.700 0.009 0.000 1.066 120 E HN 0.908 nan 8.360 nan 0.000 0.401 121 G N 1.631 110.417 108.800 -0.023 0.000 2.673 121 G HA2 0.099 4.060 3.960 0.001 0.000 0.292 121 G HA3 0.099 4.060 3.960 0.001 0.000 0.292 121 G C -0.488 174.367 174.900 -0.075 0.000 1.450 121 G CA -0.535 44.526 45.100 -0.065 0.000 0.837 121 G HN 0.424 nan 8.290 nan 0.000 0.505 122 D N -0.143 120.218 120.400 -0.065 0.000 2.197 122 D HA 0.030 4.671 4.640 0.001 0.000 0.212 122 D C 1.114 177.386 176.300 -0.048 0.000 0.963 122 D CA 1.263 55.254 54.000 -0.016 0.000 0.864 122 D CB 0.185 40.989 40.800 0.006 0.000 1.009 122 D HN 0.375 nan 8.370 nan 0.000 0.479 123 T N 1.434 115.926 114.554 -0.103 0.000 2.907 123 T HA 0.226 4.577 4.350 0.001 0.000 0.298 123 T C 0.134 174.670 174.700 -0.274 0.000 1.017 123 T CA -0.065 61.993 62.100 -0.069 0.000 1.118 123 T CB 1.259 70.128 68.868 0.001 0.000 0.948 123 T HN 0.072 nan 8.240 nan 0.000 0.531 124 H N 0.415 119.561 119.070 0.127 0.000 2.747 124 H HA 0.329 4.886 4.556 0.001 0.000 0.371 124 H C -0.673 174.795 175.328 0.232 0.000 1.161 124 H CA -0.791 55.359 56.048 0.171 0.000 1.167 124 H CB 1.677 31.521 29.762 0.137 0.000 1.732 124 H HN 0.556 nan 8.280 nan 0.000 0.544 125 F N 3.686 123.771 119.950 0.226 0.000 2.459 125 F HA 0.177 4.704 4.527 0.001 0.000 0.346 125 F C -1.957 173.964 175.800 0.201 0.000 1.128 125 F CA -1.644 56.455 58.000 0.165 0.000 1.268 125 F CB 0.536 39.574 39.000 0.062 0.000 1.161 125 F HN 0.285 nan 8.300 nan 0.000 0.583 126 P HA -0.102 nan 4.420 nan 0.000 0.266 126 P C -0.820 176.547 177.300 0.112 0.000 1.193 126 P CA 0.131 63.162 63.100 -0.116 0.000 0.770 126 P CB 0.384 31.956 31.700 -0.213 0.000 0.836 127 D N 2.102 122.577 120.400 0.126 0.000 2.390 127 D HA 0.035 4.676 4.640 0.001 0.000 0.249 127 D C -0.868 175.563 176.300 0.217 0.000 1.144 127 D CA 0.171 54.253 54.000 0.136 0.000 0.880 127 D CB 0.153 40.987 40.800 0.056 0.000 1.182 127 D HN 0.296 nan 8.370 nan 0.000 0.451 128 Y N -0.554 119.833 120.300 0.146 0.000 2.442 128 Y HA 0.408 4.958 4.550 0.001 0.000 0.344 128 Y C -0.663 175.353 175.900 0.193 0.000 0.976 128 Y CA -1.242 56.969 58.100 0.186 0.000 1.040 128 Y CB 0.936 39.443 38.460 0.078 0.000 1.228 128 Y HN 0.019 nan 8.280 nan 0.000 0.451 129 E N 4.676 125.067 120.200 0.319 0.000 1.936 129 E HA 0.209 4.559 4.350 0.001 0.000 0.267 129 E C -2.120 174.703 176.600 0.372 0.000 1.076 129 E CA -1.858 54.665 56.400 0.205 0.000 0.870 129 E CB 0.749 30.554 29.700 0.175 0.000 1.093 129 E HN 0.690 nan 8.360 nan 0.000 0.411 130 P HA -0.148 nan 4.420 nan 0.000 0.228 130 P C 0.551 178.042 177.300 0.318 0.000 1.143 130 P CA 1.615 64.943 63.100 0.379 0.000 0.771 130 P CB -0.108 31.732 31.700 0.234 0.000 0.764 131 D N -1.270 119.270 120.400 0.232 0.000 2.427 131 D HA 0.067 4.708 4.640 0.001 0.000 0.224 131 D C 0.812 177.183 176.300 0.118 0.000 1.157 131 D CA -0.104 53.985 54.000 0.148 0.000 0.828 131 D CB -0.420 40.434 40.800 0.091 0.000 0.974 131 D HN -0.017 nan 8.370 nan 0.000 0.498 132 D N -1.804 118.693 120.400 0.161 0.000 2.539 132 D HA 0.210 4.851 4.640 0.001 0.000 0.232 132 D C -1.047 175.081 176.300 -0.286 0.000 1.256 132 D CA -0.002 53.971 54.000 -0.045 0.000 0.810 132 D CB 0.433 41.226 40.800 -0.011 0.000 1.090 132 D HN 0.569 nan 8.370 nan 0.000 0.519 133 W N 1.267 122.632 121.300 0.107 0.000 3.129 133 W HA 0.326 4.986 4.660 0.001 0.000 0.333 133 W C -0.416 176.158 176.519 0.091 0.000 1.141 133 W CA -0.902 56.506 57.345 0.105 0.000 1.224 133 W CB 1.364 30.922 29.460 0.163 0.000 1.393 133 W HN -0.306 nan 8.180 nan 0.000 0.499 134 E N 1.760 122.138 120.200 0.296 0.000 2.174 134 E HA 0.352 4.702 4.350 0.001 0.000 0.282 134 E C -0.315 176.406 176.600 0.201 0.000 0.992 134 E CA -0.370 56.149 56.400 0.199 0.000 0.803 134 E CB 1.315 31.091 29.700 0.127 0.000 1.090 134 E HN 0.233 nan 8.360 nan 0.000 0.396 135 S N 3.985 119.784 115.700 0.166 0.000 2.405 135 S HA 0.097 4.567 4.470 0.001 0.000 0.291 135 S C 0.524 175.202 174.600 0.130 0.000 1.137 135 S CA -0.620 57.667 58.200 0.146 0.000 1.061 135 S CB 0.880 64.153 63.200 0.122 0.000 1.001 135 S HN 0.493 nan 8.310 nan 0.000 0.507 136 V N 5.426 125.430 119.914 0.151 0.000 3.307 136 V HA 0.372 4.493 4.120 0.001 0.000 0.253 136 V C -0.034 176.213 176.094 0.255 0.000 1.149 136 V CA 0.497 62.895 62.300 0.163 0.000 1.112 136 V CB -0.483 31.422 31.823 0.137 0.000 0.777 136 V HN 0.849 nan 8.190 nan 0.000 0.464 137 F N -0.467 119.531 119.950 0.081 0.000 2.615 137 F HA 0.661 5.188 4.527 0.001 0.000 0.312 137 F C -0.743 175.125 175.800 0.113 0.000 1.119 137 F CA -0.429 57.633 58.000 0.103 0.000 0.979 137 F CB 1.857 40.940 39.000 0.138 0.000 1.266 137 F HN -0.273 nan 8.300 nan 0.000 0.444 138 S N 4.815 120.112 115.700 -0.671 0.000 2.603 138 S HA 0.528 4.999 4.470 0.001 0.000 0.274 138 S C -1.941 172.278 174.600 -0.634 0.000 1.168 138 S CA -0.360 57.554 58.200 -0.478 0.000 0.963 138 S CB 1.334 64.425 63.200 -0.182 0.000 1.078 138 S HN 0.892 nan 8.310 nan 0.000 0.477 139 E N 4.429 124.356 120.200 -0.455 0.000 2.294 139 E HA 0.337 4.687 4.350 0.001 0.000 0.272 139 E C -1.756 174.710 176.600 -0.224 0.000 0.896 139 E CA -0.581 55.632 56.400 -0.313 0.000 0.802 139 E CB 0.938 30.504 29.700 -0.223 0.000 1.267 139 E HN 0.563 nan 8.360 nan 0.000 0.406 140 F N 4.737 124.436 119.950 -0.417 0.000 2.384 140 F HA 0.421 4.949 4.527 0.001 0.000 0.338 140 F C -0.576 174.784 175.800 -0.732 0.000 1.103 140 F CA 0.028 57.748 58.000 -0.466 0.000 1.157 140 F CB 0.721 39.524 39.000 -0.329 0.000 1.167 140 F HN 0.465 nan 8.300 nan 0.000 0.529 141 H N 4.045 122.118 119.070 -1.661 0.000 2.771 141 H HA 0.213 4.770 4.556 0.001 0.000 0.361 141 H C -1.018 173.346 175.328 -1.607 0.000 1.108 141 H CA -0.937 54.263 56.048 -1.412 0.000 1.201 141 H CB 1.824 30.689 29.762 -1.494 0.000 1.681 141 H HN 0.561 nan 8.280 nan 0.000 0.534 142 D N 0.910 120.904 120.400 -0.676 0.000 2.354 142 D HA 0.299 4.939 4.640 0.001 0.000 0.247 142 D C 0.353 176.535 176.300 -0.198 0.000 1.138 142 D CA -0.291 53.513 54.000 -0.327 0.000 0.958 142 D CB 1.575 42.337 40.800 -0.064 0.000 1.144 142 D HN 0.596 nan 8.370 nan 0.000 0.458 143 A N 1.281 124.058 122.820 -0.072 0.000 2.406 143 A HA 0.378 4.698 4.320 0.001 0.000 0.243 143 A C 0.100 177.693 177.584 0.015 0.000 1.082 143 A CA -0.013 52.032 52.037 0.013 0.000 0.786 143 A CB 0.376 19.369 19.000 -0.012 0.000 1.029 143 A HN 0.681 nan 8.150 nan 0.000 0.495 144 D N -1.517 118.903 120.400 0.033 0.000 3.057 144 D HA 0.478 5.119 4.640 0.001 0.000 0.328 144 D C 0.577 176.887 176.300 0.018 0.000 1.317 144 D CA 0.140 54.155 54.000 0.026 0.000 0.973 144 D CB 0.420 41.245 40.800 0.041 0.000 1.424 144 D HN 0.525 nan 8.370 nan 0.000 0.569 145 A N -1.051 121.780 122.820 0.018 0.000 2.070 145 A HA -0.100 4.220 4.320 0.001 0.000 0.220 145 A C 1.835 179.427 177.584 0.013 0.000 1.159 145 A CA 1.746 53.791 52.037 0.012 0.000 0.656 145 A CB -0.610 18.397 19.000 0.012 0.000 0.800 145 A HN 0.399 nan 8.150 nan 0.000 0.453 146 Q N -0.548 119.264 119.800 0.020 0.000 2.378 146 Q HA 0.188 4.529 4.340 0.001 0.000 0.229 146 Q C -0.388 175.620 176.000 0.015 0.000 0.882 146 Q CA 0.279 56.092 55.803 0.017 0.000 0.936 146 Q CB 0.541 29.291 28.738 0.019 0.000 1.092 146 Q HN 0.535 nan 8.270 nan 0.000 0.535 147 N N -0.266 118.448 118.700 0.024 0.000 2.417 147 N HA 0.088 4.829 4.740 0.001 0.000 0.274 147 N C 0.098 175.626 175.510 0.031 0.000 0.987 147 N CA 0.145 53.208 53.050 0.021 0.000 0.912 147 N CB 1.922 40.439 38.487 0.050 0.000 1.177 147 N HN 0.097 nan 8.380 nan 0.000 0.490 148 S N 1.323 117.046 115.700 0.040 0.000 2.419 148 S HA -0.087 4.384 4.470 0.001 0.000 0.233 148 S C 0.333 174.787 174.600 -0.243 0.000 1.016 148 S CA 1.025 59.198 58.200 -0.046 0.000 0.974 148 S CB -0.145 63.069 63.200 0.024 0.000 0.786 148 S HN 0.639 nan 8.310 nan 0.000 0.492 149 H N -0.447 118.634 119.070 0.017 0.000 2.949 149 H HA 0.654 5.211 4.556 0.001 0.000 0.356 149 H C -0.603 174.750 175.328 0.041 0.000 1.212 149 H CA -0.642 55.414 56.048 0.013 0.000 1.136 149 H CB 1.458 31.200 29.762 -0.033 0.000 1.869 149 H HN 0.029 nan 8.280 nan 0.000 0.556 150 S N 0.560 116.333 115.700 0.121 0.000 2.603 150 S HA 0.387 4.857 4.470 0.001 0.000 0.268 150 S C -1.200 173.340 174.600 -0.100 0.000 1.317 150 S CA -0.365 57.762 58.200 -0.121 0.000 1.012 150 S CB 0.067 63.248 63.200 -0.031 0.000 0.926 150 S HN 0.503 nan 8.310 nan 0.000 0.539 151 Y N -1.781 118.206 120.300 -0.521 0.000 2.592 151 Y HA 0.674 5.224 4.550 0.001 0.000 0.334 151 Y C -0.868 174.661 175.900 -0.618 0.000 1.136 151 Y CA -1.486 56.319 58.100 -0.492 0.000 1.042 151 Y CB 0.462 38.582 38.460 -0.568 0.000 1.325 151 Y HN 0.611 nan 8.280 nan 0.000 0.457 152 C N 3.577 122.685 119.300 -0.320 0.000 2.397 152 C HA 0.773 5.234 4.460 0.001 0.000 0.325 152 C C -1.240 173.600 174.990 -0.250 0.000 1.201 152 C CA -0.800 58.062 59.018 -0.261 0.000 1.377 152 C CB -0.822 26.960 27.740 0.069 0.000 2.038 152 C HN 0.649 nan 8.230 nan 0.000 0.457 153 F N 3.755 123.604 119.950 -0.168 0.000 2.396 153 F HA 0.604 5.132 4.527 0.001 0.000 0.343 153 F C 0.469 176.192 175.800 -0.127 0.000 1.104 153 F CA -0.099 57.666 58.000 -0.391 0.000 1.161 153 F CB 0.876 39.358 39.000 -0.865 0.000 1.146 153 F HN 0.613 nan 8.300 nan 0.000 0.522 154 E N 3.197 123.528 120.200 0.218 0.000 2.321 154 E HA 0.589 4.940 4.350 0.001 0.000 0.278 154 E C -1.776 175.014 176.600 0.318 0.000 0.902 154 E CA -0.536 56.023 56.400 0.266 0.000 0.758 154 E CB 1.794 31.631 29.700 0.228 0.000 1.213 154 E HN 0.591 nan 8.360 nan 0.000 0.426 155 I N 4.521 125.283 120.570 0.320 0.000 2.433 155 I HA 0.362 4.533 4.170 0.001 0.000 0.292 155 I C -1.057 175.103 176.117 0.073 0.000 1.001 155 I CA -0.871 60.493 61.300 0.107 0.000 1.119 155 I CB 1.366 39.394 38.000 0.046 0.000 1.289 155 I HN 0.405 nan 8.210 nan 0.000 0.438 156 L N 6.310 127.531 121.223 -0.004 0.000 2.365 156 L HA 0.503 4.844 4.340 0.001 0.000 0.273 156 L C -0.460 176.581 176.870 0.284 0.000 1.000 156 L CA -0.400 54.517 54.840 0.129 0.000 0.819 156 L CB 1.771 43.861 42.059 0.053 0.000 1.284 156 L HN 0.478 nan 8.230 nan 0.000 0.418 157 E N 1.897 122.310 120.200 0.355 0.000 2.171 157 E HA 0.394 4.745 4.350 0.001 0.000 0.271 157 E C -0.841 175.891 176.600 0.220 0.000 0.916 157 E CA -0.978 55.593 56.400 0.286 0.000 0.774 157 E CB 2.318 32.092 29.700 0.124 0.000 1.128 157 E HN 0.335 nan 8.360 nan 0.000 0.403 158 R N 2.370 122.836 120.500 -0.056 0.000 2.288 158 R HA 0.061 4.402 4.340 0.001 0.000 0.330 158 R C 0.288 176.406 176.300 -0.303 0.000 1.069 158 R CA -0.129 55.605 56.100 -0.609 0.000 0.941 158 R CB 0.232 30.049 30.300 -0.804 0.000 0.998 158 R HN 0.402 nan 8.270 nan 0.000 0.452 159 R N 0.000 120.322 120.500 -0.296 0.000 2.786 159 R HA 0.000 4.341 4.340 0.001 0.000 0.208 159 R CA 0.000 56.007 56.100 -0.155 0.000 0.921 159 R CB 0.000 30.260 30.300 -0.066 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535