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 3kh3_1_D DATA FIRST_RESID 2 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.620 177.584 0.060 0.000 1.274 2 A CA 0.000 52.072 52.037 0.058 0.000 0.836 2 A CB 0.000 19.040 19.000 0.066 0.000 0.831 3 T N 2.637 117.227 114.554 0.060 0.000 4.475 3 T HA 0.133 4.482 4.350 -0.002 0.000 0.254 3 T C 0.391 175.134 174.700 0.071 0.000 1.160 3 T CA 0.351 62.483 62.100 0.052 0.000 1.091 3 T CB -0.949 67.945 68.868 0.042 0.000 1.377 3 T HN 0.554 nan 8.240 nan 0.000 1.057 4 K N 1.857 122.302 120.400 0.075 0.000 2.401 4 K HA 0.519 4.838 4.320 -0.002 0.000 0.278 4 K C 0.404 177.036 176.600 0.053 0.000 1.018 4 K CA -0.309 56.032 56.287 0.089 0.000 0.981 4 K CB 0.625 33.173 32.500 0.081 0.000 0.933 4 K HN 0.508 nan 8.250 nan 0.000 0.477 5 A N 2.218 125.082 122.820 0.073 0.000 2.470 5 A HA 0.846 5.165 4.320 -0.002 0.000 0.271 5 A C -1.267 176.345 177.584 0.048 0.000 1.269 5 A CA -0.711 51.331 52.037 0.008 0.000 0.828 5 A CB 1.823 20.744 19.000 -0.132 0.000 1.374 5 A HN 0.463 nan 8.150 nan 0.000 0.454 6 V N -1.767 118.154 119.914 0.012 0.000 3.147 6 V HA 0.588 4.707 4.120 -0.002 0.000 0.299 6 V C -1.652 174.475 176.094 0.056 0.000 1.302 6 V CA -0.280 62.060 62.300 0.067 0.000 1.015 6 V CB 1.567 33.388 31.823 -0.004 0.000 1.086 6 V HN 1.698 nan 8.190 nan 0.000 0.437 7 C N 5.111 124.496 119.300 0.142 0.000 2.609 7 C HA 0.865 5.324 4.460 -0.002 0.000 0.313 7 C C -0.975 174.060 174.990 0.075 0.000 1.175 7 C CA -0.209 58.881 59.018 0.121 0.000 1.434 7 C CB 0.974 28.866 27.740 0.253 0.000 2.005 7 C HN 0.890 nan 8.230 nan 0.000 0.471 8 V N 6.465 126.404 119.914 0.041 0.000 2.459 8 V HA 0.509 4.628 4.120 -0.002 0.000 0.295 8 V C -0.013 176.098 176.094 0.030 0.000 1.029 8 V CA -0.283 62.030 62.300 0.021 0.000 0.874 8 V CB 1.696 33.521 31.823 0.003 0.000 0.985 8 V HN 0.819 nan 8.190 nan 0.000 0.438 9 L N 5.548 126.786 121.223 0.026 0.000 3.083 9 L HA 0.409 4.748 4.340 -0.002 0.000 0.286 9 L C 0.747 177.623 176.870 0.010 0.000 1.307 9 L CA -0.132 54.727 54.840 0.033 0.000 0.897 9 L CB -0.001 42.094 42.059 0.059 0.000 1.306 9 L HN 0.609 nan 8.230 nan 0.000 0.569 10 K N -0.908 119.493 120.400 0.001 0.000 2.400 10 K HA 0.545 4.864 4.320 -0.002 0.000 0.253 10 K C 0.787 177.383 176.600 -0.006 0.000 1.076 10 K CA 0.479 56.762 56.287 -0.006 0.000 0.887 10 K CB 0.351 32.846 32.500 -0.008 0.000 1.168 10 K HN 0.298 nan 8.250 nan 0.000 0.505 11 G N -0.414 108.380 108.800 -0.010 0.000 3.206 11 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.111 11 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.111 11 G C -0.866 174.026 174.900 -0.013 0.000 1.043 11 G CA 0.020 45.111 45.100 -0.014 0.000 1.273 11 G HN 0.559 nan 8.290 nan 0.000 0.502 12 D N 0.435 120.829 120.400 -0.009 0.000 2.785 12 D HA 0.495 5.134 4.640 -0.002 0.000 0.324 12 D C 0.455 176.754 176.300 -0.001 0.000 1.523 12 D CA 1.247 55.244 54.000 -0.005 0.000 0.789 12 D CB 0.469 41.266 40.800 -0.004 0.000 1.171 12 D HN 1.297 nan 8.370 nan 0.000 0.447 13 G N 1.824 110.622 108.800 -0.003 0.000 2.731 13 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.686 13 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.686 13 G C -2.248 172.653 174.900 0.002 0.000 1.395 13 G CA -0.567 44.532 45.100 -0.002 0.000 0.870 13 G HN 0.097 nan 8.290 nan 0.000 0.591 14 P HA 0.383 nan 4.420 nan 0.000 0.248 14 P C -0.129 177.158 177.300 -0.022 0.000 1.708 14 P CA -0.065 63.029 63.100 -0.009 0.000 1.062 14 P CB 0.930 32.626 31.700 -0.006 0.000 1.562 15 V N 0.827 120.726 119.914 -0.026 0.000 2.383 15 V HA 0.253 4.372 4.120 -0.002 0.000 0.261 15 V C -0.302 175.768 176.094 -0.040 0.000 0.987 15 V CA -0.388 61.885 62.300 -0.045 0.000 0.853 15 V CB 0.768 32.559 31.823 -0.054 0.000 1.095 15 V HN -0.005 nan 8.190 nan 0.000 0.461 16 Q N 2.143 121.921 119.800 -0.038 0.000 2.407 16 Q HA 0.780 5.119 4.340 -0.002 0.000 0.214 16 Q C 0.434 176.409 176.000 -0.042 0.000 1.043 16 Q CA 0.510 56.295 55.803 -0.031 0.000 0.983 16 Q CB 1.266 29.988 28.738 -0.026 0.000 1.211 16 Q HN 0.793 nan 8.270 nan 0.000 0.564 17 G N -0.464 108.317 108.800 -0.032 0.000 2.704 17 G HA2 0.586 4.545 3.960 -0.002 0.000 0.293 17 G HA3 0.586 4.545 3.960 -0.002 0.000 0.293 17 G C -1.526 173.355 174.900 -0.032 0.000 1.421 17 G CA -0.371 44.704 45.100 -0.043 0.000 0.870 17 G HN 0.374 nan 8.290 nan 0.000 0.492 18 I N 2.545 123.086 120.570 -0.049 0.000 2.926 18 I HA 0.253 4.422 4.170 -0.002 0.000 0.295 18 I C 0.061 176.123 176.117 -0.092 0.000 1.463 18 I CA -0.713 60.554 61.300 -0.055 0.000 0.892 18 I CB 0.508 38.474 38.000 -0.056 0.000 1.874 18 I HN 0.269 nan 8.210 nan 0.000 0.620 19 I N 2.695 123.228 120.570 -0.060 0.000 3.246 19 I HA 0.062 4.231 4.170 -0.002 0.000 0.280 19 I C 0.810 176.819 176.117 -0.179 0.000 1.239 19 I CA 0.496 61.736 61.300 -0.100 0.000 1.336 19 I CB 0.137 38.157 38.000 0.032 0.000 1.383 19 I HN 0.363 nan 8.210 nan 0.000 0.617 20 N N 0.920 119.410 118.700 -0.350 0.000 2.761 20 N HA 0.652 5.391 4.740 -0.002 0.000 0.283 20 N C -1.292 174.058 175.510 -0.267 0.000 1.377 20 N CA -0.367 52.458 53.050 -0.374 0.000 0.791 20 N CB 1.892 39.735 38.487 -1.073 0.000 1.540 20 N HN 0.229 nan 8.380 nan 0.000 0.539 21 F N -0.019 119.816 119.950 -0.191 0.000 2.662 21 F HA 0.503 5.028 4.527 -0.002 0.000 0.312 21 F C -0.267 175.562 175.800 0.049 0.000 1.113 21 F CA -0.615 57.380 58.000 -0.009 0.000 0.951 21 F CB 1.941 40.953 39.000 0.020 0.000 1.344 21 F HN 0.314 nan 8.300 nan 0.000 0.462 22 E N 1.248 121.655 120.200 0.344 0.000 2.397 22 E HA 0.269 4.618 4.350 -0.002 0.000 0.293 22 E C -1.996 174.736 176.600 0.220 0.000 0.930 22 E CA -0.571 55.995 56.400 0.277 0.000 0.793 22 E CB 1.867 31.777 29.700 0.349 0.000 1.259 22 E HN 0.666 nan 8.360 nan 0.000 0.406 23 Q N 4.542 124.439 119.800 0.162 0.000 2.347 23 Q HA 0.314 4.653 4.340 -0.002 0.000 0.265 23 Q C -0.103 175.949 176.000 0.088 0.000 1.024 23 Q CA -0.384 55.491 55.803 0.121 0.000 0.731 23 Q CB 1.105 29.908 28.738 0.108 0.000 1.245 23 Q HN 0.546 nan 8.270 nan 0.000 0.472 24 K N 1.504 121.950 120.400 0.076 0.000 2.002 24 K HA -0.053 4.266 4.320 -0.002 0.000 0.209 24 K C -0.069 176.556 176.600 0.042 0.000 1.048 24 K CA 1.213 57.533 56.287 0.056 0.000 0.930 24 K CB 0.307 32.834 32.500 0.044 0.000 0.714 24 K HN 0.535 nan 8.250 nan 0.000 0.438 25 E N -0.559 119.663 120.200 0.036 0.000 2.248 25 E HA 0.051 4.400 4.350 -0.002 0.000 0.267 25 E C 0.296 176.909 176.600 0.022 0.000 0.877 25 E CA -0.146 56.269 56.400 0.025 0.000 0.759 25 E CB 1.895 31.606 29.700 0.018 0.000 1.182 25 E HN 0.069 nan 8.360 nan 0.000 0.418 26 S N 2.847 118.557 115.700 0.017 0.000 2.389 26 S HA -0.291 4.178 4.470 -0.002 0.000 0.231 26 S C 1.008 175.608 174.600 -0.001 0.000 1.052 26 S CA 2.247 60.453 58.200 0.011 0.000 1.053 26 S CB -0.574 62.630 63.200 0.007 0.000 0.886 26 S HN 0.702 nan 8.310 nan 0.000 0.456 27 N N 0.502 119.201 118.700 -0.003 0.000 2.362 27 N HA 0.351 5.089 4.740 -0.002 0.000 0.204 27 N C 0.758 176.263 175.510 -0.008 0.000 1.166 27 N CA 0.040 53.082 53.050 -0.014 0.000 0.831 27 N CB 0.162 38.642 38.487 -0.012 0.000 1.008 27 N HN 0.474 nan 8.380 nan 0.000 0.472 28 G N 1.045 109.848 108.800 0.005 0.000 2.940 28 G HA2 0.517 4.476 3.960 -0.002 0.000 0.164 28 G HA3 0.517 4.476 3.960 -0.002 0.000 0.164 28 G C -2.488 172.426 174.900 0.024 0.000 1.326 28 G CA -0.909 44.200 45.100 0.015 0.000 1.020 28 G HN 0.138 nan 8.290 nan 0.000 0.586 29 P HA 0.627 nan 4.420 nan 0.000 0.304 29 P C -1.350 175.998 177.300 0.079 0.000 1.310 29 P CA -0.755 62.374 63.100 0.049 0.000 0.796 29 P CB 2.144 33.867 31.700 0.039 0.000 1.297 30 V N -0.773 119.198 119.914 0.096 0.000 2.498 30 V HA 0.266 4.385 4.120 -0.002 0.000 0.283 30 V C 0.439 176.610 176.094 0.129 0.000 1.015 30 V CA -0.850 61.535 62.300 0.142 0.000 0.867 30 V CB 1.010 32.950 31.823 0.196 0.000 1.025 30 V HN 0.457 nan 8.190 nan 0.000 0.441 31 K N 2.014 122.506 120.400 0.153 0.000 2.339 31 K HA 0.481 4.800 4.320 -0.002 0.000 0.260 31 K C -0.641 176.071 176.600 0.187 0.000 0.989 31 K CA 0.177 56.576 56.287 0.187 0.000 0.888 31 K CB 0.742 33.394 32.500 0.254 0.000 0.983 31 K HN 0.463 nan 8.250 nan 0.000 0.515 32 V N 1.613 121.685 119.914 0.264 0.000 2.857 32 V HA 0.203 4.322 4.120 -0.002 0.000 0.267 32 V C -1.647 174.584 176.094 0.228 0.000 1.193 32 V CA -0.744 61.575 62.300 0.031 0.000 0.933 32 V CB 0.389 32.097 31.823 -0.192 0.000 1.073 32 V HN 0.963 nan 8.190 nan 0.000 0.479 33 W N 3.395 124.615 121.300 -0.133 0.000 3.075 33 W HA 0.954 5.614 4.660 -0.001 0.000 0.334 33 W C 0.277 176.759 176.519 -0.063 0.000 1.243 33 W CA 0.005 57.299 57.345 -0.085 0.000 1.170 33 W CB 1.438 30.865 29.460 -0.054 0.000 1.452 33 W HN 0.850 nan 8.180 nan 0.000 0.572 34 G N 0.312 109.162 108.800 0.083 0.000 4.259 34 G HA2 0.374 4.333 3.960 -0.002 0.000 0.131 34 G HA3 0.374 4.333 3.960 -0.002 0.000 0.131 34 G C -0.150 174.762 174.900 0.021 0.000 2.033 34 G CA 0.611 45.707 45.100 -0.007 0.000 0.934 34 G HN 1.652 nan 8.290 nan 0.000 0.285 35 S N -1.521 114.162 115.700 -0.028 0.000 2.636 35 S HA 0.465 4.934 4.470 -0.002 0.000 0.268 35 S C -2.268 172.285 174.600 -0.077 0.000 1.021 35 S CA 0.030 58.206 58.200 -0.039 0.000 0.952 35 S CB 0.035 63.221 63.200 -0.023 0.000 1.216 35 S HN 1.032 nan 8.310 nan 0.000 0.472 36 I N 2.526 123.049 120.570 -0.078 0.000 2.628 36 I HA 0.232 4.401 4.170 -0.002 0.000 0.271 36 I C -0.559 175.510 176.117 -0.079 0.000 1.237 36 I CA -0.499 60.745 61.300 -0.093 0.000 1.036 36 I CB 1.508 39.426 38.000 -0.137 0.000 1.285 36 I HN 0.675 nan 8.210 nan 0.000 0.500 37 K N 4.160 124.525 120.400 -0.059 0.000 2.349 37 K HA 0.598 4.917 4.320 -0.002 0.000 0.289 37 K C 0.681 177.248 176.600 -0.055 0.000 1.064 37 K CA 0.568 56.825 56.287 -0.050 0.000 0.947 37 K CB 1.300 33.780 32.500 -0.034 0.000 1.007 37 K HN 0.722 nan 8.250 nan 0.000 0.478 38 G N 3.137 111.901 108.800 -0.060 0.000 3.006 38 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.195 38 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.195 38 G C 0.020 174.868 174.900 -0.088 0.000 1.034 38 G CA -0.548 44.515 45.100 -0.062 0.000 0.807 38 G HN 0.484 nan 8.290 nan 0.000 0.469 39 L N 1.889 123.030 121.223 -0.137 0.000 2.473 39 L HA 0.402 4.741 4.340 -0.002 0.000 0.265 39 L C 2.275 179.066 176.870 -0.131 0.000 1.243 39 L CA 0.647 55.343 54.840 -0.239 0.000 0.822 39 L CB 0.657 42.515 42.059 -0.335 0.000 1.101 39 L HN 0.574 nan 8.230 nan 0.000 0.507 40 T N -1.669 112.821 114.554 -0.106 0.000 5.079 40 T HA 0.106 4.455 4.350 -0.002 0.000 0.289 40 T C 0.081 174.832 174.700 0.085 0.000 0.923 40 T CA -0.249 61.902 62.100 0.084 0.000 1.458 40 T CB 0.388 69.414 68.868 0.263 0.000 1.841 40 T HN 0.613 nan 8.240 nan 0.000 0.357 41 E N -0.131 120.148 120.200 0.132 0.000 2.272 41 E HA 0.506 4.855 4.350 -0.002 0.000 0.269 41 E C -0.083 176.589 176.600 0.120 0.000 0.877 41 E CA -0.118 56.340 56.400 0.097 0.000 0.755 41 E CB 1.363 31.096 29.700 0.055 0.000 1.192 41 E HN 1.209 nan 8.360 nan 0.000 0.422 42 G N 1.766 110.629 108.800 0.104 0.000 2.548 42 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.208 42 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.208 42 G C -1.110 173.863 174.900 0.123 0.000 1.308 42 G CA -0.415 44.733 45.100 0.079 0.000 0.924 42 G HN 0.483 nan 8.290 nan 0.000 0.540 43 L N 0.837 122.085 121.223 0.042 0.000 2.367 43 L HA 0.592 4.931 4.340 -0.002 0.000 0.275 43 L C 0.502 177.349 176.870 -0.038 0.000 1.129 43 L CA -0.071 54.797 54.840 0.047 0.000 0.839 43 L CB 0.881 42.953 42.059 0.022 0.000 1.133 43 L HN 0.566 nan 8.230 nan 0.000 0.453 44 H N 2.107 121.218 119.070 0.069 0.000 2.860 44 H HA 0.323 4.878 4.556 -0.002 0.000 0.312 44 H C 0.291 175.723 175.328 0.173 0.000 0.995 44 H CA -0.599 55.516 56.048 0.111 0.000 1.311 44 H CB 1.815 31.627 29.762 0.082 0.000 1.478 44 H HN 0.910 nan 8.280 nan 0.000 0.508 45 G N 1.826 110.796 108.800 0.282 0.000 2.568 45 G HA2 0.060 4.019 3.960 -0.002 0.000 0.231 45 G HA3 0.060 4.019 3.960 -0.002 0.000 0.231 45 G C -0.756 174.483 174.900 0.565 0.000 1.261 45 G CA 0.236 45.533 45.100 0.328 0.000 0.855 45 G HN 0.467 nan 8.290 nan 0.000 0.576 46 F N 2.229 122.226 119.950 0.077 0.000 3.287 46 F HA 0.436 4.961 4.527 -0.002 0.000 0.379 46 F C -0.683 174.982 175.800 -0.225 0.000 1.268 46 F CA -1.068 56.951 58.000 0.033 0.000 1.220 46 F CB 0.330 39.333 39.000 0.004 0.000 1.687 46 F HN 0.612 nan 8.300 nan 0.000 0.648 47 H N 1.937 121.001 119.070 -0.011 0.000 3.218 47 H HA 0.876 5.431 4.556 -0.002 0.000 0.303 47 H C -1.260 173.950 175.328 -0.197 0.000 1.605 47 H CA -1.154 54.804 56.048 -0.151 0.000 1.298 47 H CB 1.885 31.639 29.762 -0.013 0.000 1.856 47 H HN 0.187 nan 8.280 nan 0.000 0.656 48 V N 1.356 121.241 119.914 -0.048 0.000 2.656 48 V HA 0.279 4.398 4.120 -0.002 0.000 0.307 48 V C -0.743 175.224 176.094 -0.211 0.000 1.051 48 V CA -0.600 61.677 62.300 -0.038 0.000 0.893 48 V CB 1.588 33.469 31.823 0.098 0.000 0.999 48 V HN 0.685 nan 8.190 nan 0.000 0.426 49 H N 2.304 121.315 119.070 -0.097 0.000 2.710 49 H HA 0.357 4.913 4.556 -0.001 0.000 0.361 49 H C 0.402 175.579 175.328 -0.250 0.000 1.175 49 H CA -0.566 55.395 56.048 -0.146 0.000 1.206 49 H CB 2.462 32.130 29.762 -0.156 0.000 1.750 49 H HN 0.723 nan 8.280 nan 0.000 0.553 50 E N 0.941 121.011 120.200 -0.217 0.000 2.347 50 E HA -0.035 4.314 4.350 -0.002 0.000 0.196 50 E C -0.629 175.432 176.600 -0.899 0.000 1.008 50 E CA 0.778 56.803 56.400 -0.625 0.000 0.852 50 E CB 0.357 29.587 29.700 -0.783 0.000 0.783 50 E HN 0.197 nan 8.360 nan 0.000 0.505 51 F N -1.383 118.530 119.950 -0.062 0.000 2.613 51 F HA 0.507 5.033 4.527 -0.002 0.000 0.314 51 F C 0.434 176.189 175.800 -0.075 0.000 1.075 51 F CA -1.108 56.846 58.000 -0.077 0.000 0.945 51 F CB 1.711 40.681 39.000 -0.051 0.000 1.310 51 F HN -0.245 nan 8.300 nan 0.000 0.467 52 G N 0.664 109.554 108.800 0.149 0.000 2.788 52 G HA2 0.480 4.439 3.960 -0.002 0.000 0.327 52 G HA3 0.480 4.439 3.960 -0.002 0.000 0.327 52 G C -1.377 173.539 174.900 0.027 0.000 1.249 52 G CA -0.222 44.905 45.100 0.045 0.000 1.063 52 G HN 0.496 nan 8.290 nan 0.000 0.497 53 D N 2.105 122.515 120.400 0.017 0.000 2.823 53 D HA 0.057 4.696 4.640 -0.002 0.000 0.255 53 D C 0.350 176.639 176.300 -0.017 0.000 1.257 53 D CA -0.403 53.592 54.000 -0.008 0.000 0.803 53 D CB 0.522 41.322 40.800 -0.001 0.000 1.384 53 D HN 0.262 nan 8.370 nan 0.000 0.541 54 N N -0.401 118.286 118.700 -0.021 0.000 2.485 54 N HA -0.044 4.695 4.740 -0.002 0.000 0.199 54 N C 1.687 177.183 175.510 -0.024 0.000 1.236 54 N CA 0.421 53.458 53.050 -0.023 0.000 0.852 54 N CB 0.352 38.827 38.487 -0.021 0.000 1.018 54 N HN 0.323 nan 8.380 nan 0.000 0.457 55 T N -2.702 111.835 114.554 -0.028 0.000 2.777 55 T HA -0.053 4.296 4.350 -0.002 0.000 0.266 55 T C 1.506 176.191 174.700 -0.025 0.000 1.040 55 T CA 1.008 63.091 62.100 -0.028 0.000 1.141 55 T CB -0.096 68.750 68.868 -0.036 0.000 0.868 55 T HN 0.192 nan 8.240 nan 0.000 0.444 56 A N 0.862 123.668 122.820 -0.024 0.000 2.630 56 A HA 0.715 5.034 4.320 -0.002 0.000 0.290 56 A C 1.408 178.977 177.584 -0.025 0.000 1.267 56 A CA 0.197 52.222 52.037 -0.021 0.000 0.950 56 A CB -0.980 18.010 19.000 -0.017 0.000 1.144 56 A HN 0.943 nan 8.150 nan 0.000 0.527 57 G N -0.372 108.412 108.800 -0.027 0.000 2.594 57 G HA2 -0.429 3.530 3.960 -0.002 0.000 0.297 57 G HA3 -0.429 3.530 3.960 -0.002 0.000 0.297 57 G C 1.221 176.090 174.900 -0.051 0.000 1.273 57 G CA 0.388 45.468 45.100 -0.033 0.000 0.974 57 G HN 0.948 nan 8.290 nan 0.000 0.552 58 c N -1.524 117.036 118.600 -0.067 0.000 2.363 58 c HA -0.085 4.484 4.570 -0.002 0.000 0.274 58 c C 3.118 177.118 174.090 -0.150 0.000 1.183 58 c CA 2.312 58.569 56.329 -0.121 0.000 1.771 58 c CB -1.841 40.599 42.510 -0.116 0.000 2.059 58 c HN 1.008 nan 8.230 nan 0.000 0.455 59 T N -0.074 114.425 114.554 -0.091 0.000 2.881 59 T HA -0.129 4.220 4.350 -0.002 0.000 0.270 59 T C 1.949 176.626 174.700 -0.037 0.000 1.068 59 T CA 1.836 63.897 62.100 -0.066 0.000 1.131 59 T CB -0.280 68.572 68.868 -0.026 0.000 0.871 59 T HN 0.595 nan 8.240 nan 0.000 0.479 60 S N 0.297 115.982 115.700 -0.025 0.000 2.414 60 S HA 0.170 4.639 4.470 -0.002 0.000 0.227 60 S C 2.416 177.061 174.600 0.076 0.000 1.022 60 S CA 0.726 58.934 58.200 0.012 0.000 0.958 60 S CB -0.397 62.798 63.200 -0.007 0.000 0.797 60 S HN 0.636 nan 8.310 nan 0.000 0.493 61 A N 1.136 123.978 122.820 0.036 0.000 1.903 61 A HA 0.205 4.524 4.320 -0.002 0.000 0.219 61 A C 1.701 179.360 177.584 0.125 0.000 1.191 61 A CA 2.051 54.139 52.037 0.085 0.000 0.638 61 A CB -1.331 17.626 19.000 -0.072 0.000 0.823 61 A HN 0.975 nan 8.150 nan 0.000 0.451 62 G N -1.580 107.237 108.800 0.028 0.000 2.545 62 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.240 62 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.240 62 G C -2.471 172.541 174.900 0.187 0.000 1.172 62 G CA -0.058 45.102 45.100 0.100 0.000 0.949 62 G HN 0.751 nan 8.290 nan 0.000 0.574 63 P HA 0.207 nan 4.420 nan 0.000 0.273 63 P C -0.279 177.150 177.300 0.215 0.000 1.250 63 P CA -0.076 63.133 63.100 0.182 0.000 0.793 63 P CB 0.155 31.878 31.700 0.038 0.000 1.011 64 H N -0.405 118.655 119.070 -0.016 0.000 2.629 64 H HA 0.088 4.643 4.556 -0.002 0.000 0.357 64 H C -0.139 175.145 175.328 -0.074 0.000 1.121 64 H CA -0.290 55.669 56.048 -0.148 0.000 1.406 64 H CB 0.340 30.095 29.762 -0.012 0.000 1.456 64 H HN 0.303 nan 8.280 nan 0.000 0.579 65 F N 3.688 123.560 119.950 -0.129 0.000 2.502 65 F HA 0.029 4.556 4.527 -0.001 0.000 0.361 65 F C -0.194 175.526 175.800 -0.134 0.000 1.157 65 F CA -0.636 57.277 58.000 -0.145 0.000 1.096 65 F CB -0.701 38.231 39.000 -0.113 0.000 1.141 65 F HN 0.442 nan 8.300 nan 0.000 0.579 66 N N 7.655 126.272 118.700 -0.139 0.000 2.607 66 N HA 0.404 5.143 4.740 -0.002 0.000 0.271 66 N C -2.360 173.015 175.510 -0.226 0.000 1.142 66 N CA -1.200 51.641 53.050 -0.349 0.000 0.810 66 N CB 1.305 39.522 38.487 -0.451 0.000 1.306 66 N HN 0.262 nan 8.380 nan 0.000 0.536 67 P HA 0.179 nan 4.420 nan 0.000 0.261 67 P C 0.515 177.736 177.300 -0.132 0.000 1.268 67 P CA 0.091 63.113 63.100 -0.129 0.000 0.833 67 P CB 0.965 32.616 31.700 -0.083 0.000 1.231 68 L N -0.738 120.386 121.223 -0.165 0.000 2.327 68 L HA 0.214 4.553 4.340 -0.002 0.000 0.192 68 L C 0.744 177.572 176.870 -0.070 0.000 1.158 68 L CA 0.938 55.715 54.840 -0.104 0.000 0.813 68 L CB -0.146 41.850 42.059 -0.105 0.000 1.021 68 L HN -0.227 nan 8.230 nan 0.000 0.481 69 S N -1.238 114.420 115.700 -0.069 0.000 4.676 69 S HA 0.068 4.537 4.470 -0.002 0.000 0.039 69 S C -0.410 174.181 174.600 -0.015 0.000 0.861 69 S CA -0.592 57.583 58.200 -0.042 0.000 0.891 69 S CB -0.159 63.026 63.200 -0.026 0.000 0.375 69 S HN 0.076 nan 8.310 nan 0.000 0.801 70 R N 1.818 122.319 120.500 0.002 0.000 2.524 70 R HA 0.659 4.998 4.340 -0.002 0.000 0.236 70 R C 0.074 176.489 176.300 0.192 0.000 1.240 70 R CA -0.507 55.642 56.100 0.081 0.000 1.111 70 R CB 0.262 30.621 30.300 0.099 0.000 1.436 70 R HN 0.175 nan 8.270 nan 0.000 0.573 71 K N 0.016 120.519 120.400 0.171 0.000 2.469 71 K HA 0.192 4.511 4.320 -0.002 0.000 0.254 71 K C -0.828 175.617 176.600 -0.257 0.000 0.939 71 K CA -0.864 55.492 56.287 0.115 0.000 0.812 71 K CB 2.145 34.670 32.500 0.042 0.000 1.301 71 K HN 0.509 nan 8.250 nan 0.000 0.433 72 H N 0.204 118.837 119.070 -0.728 0.000 3.058 72 H HA 0.169 4.724 4.556 -0.001 0.000 0.347 72 H C 0.123 175.252 175.328 -0.333 0.000 1.087 72 H CA 1.844 57.430 56.048 -0.770 0.000 1.375 72 H CB 0.508 29.913 29.762 -0.594 0.000 1.312 72 H HN 0.733 nan 8.280 nan 0.000 0.607 73 G N 1.445 109.576 108.800 -1.115 0.000 2.772 73 G HA2 0.513 4.472 3.960 -0.002 0.000 0.284 73 G HA3 0.513 4.472 3.960 -0.002 0.000 0.284 73 G C -0.235 174.229 174.900 -0.726 0.000 1.217 73 G CA -0.409 44.191 45.100 -0.833 0.000 0.831 73 G HN 0.925 nan 8.290 nan 0.000 0.523 74 G N -0.838 107.779 108.800 -0.306 0.000 2.613 74 G HA2 0.605 4.564 3.960 -0.002 0.000 0.303 74 G HA3 0.605 4.564 3.960 -0.002 0.000 0.303 74 G C -1.114 173.743 174.900 -0.072 0.000 1.312 74 G CA -0.606 44.416 45.100 -0.129 0.000 1.036 74 G HN 0.363 nan 8.290 nan 0.000 0.513 75 P HA -0.030 nan 4.420 nan 0.000 0.217 75 P C 0.915 178.208 177.300 -0.013 0.000 1.150 75 P CA 1.308 64.404 63.100 -0.007 0.000 0.832 75 P CB 0.244 31.951 31.700 0.012 0.000 0.787 76 K N -0.841 119.547 120.400 -0.020 0.000 2.404 76 K HA 0.104 4.423 4.320 -0.002 0.000 0.194 76 K C 0.244 176.827 176.600 -0.028 0.000 1.023 76 K CA -0.154 56.122 56.287 -0.017 0.000 1.094 76 K CB -0.184 32.308 32.500 -0.013 0.000 0.841 76 K HN 0.136 nan 8.250 nan 0.000 0.523 77 D N 1.379 121.751 120.400 -0.046 0.000 2.361 77 D HA -0.046 4.593 4.640 -0.002 0.000 0.239 77 D C 1.038 177.314 176.300 -0.040 0.000 1.200 77 D CA 0.125 54.091 54.000 -0.056 0.000 0.915 77 D CB 0.816 41.560 40.800 -0.094 0.000 1.170 77 D HN -0.021 nan 8.370 nan 0.000 0.444 78 E N 0.432 120.610 120.200 -0.037 0.000 2.079 78 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 78 E C -0.056 176.524 176.600 -0.034 0.000 0.961 78 E CA 0.272 56.656 56.400 -0.027 0.000 0.823 78 E CB 0.247 29.935 29.700 -0.020 0.000 0.789 78 E HN 0.322 nan 8.360 nan 0.000 0.459 79 E N 1.691 121.864 120.200 -0.044 0.000 1.858 79 E HA 0.051 4.400 4.350 -0.002 0.000 0.267 79 E C -0.765 175.783 176.600 -0.086 0.000 1.215 79 E CA -0.027 56.344 56.400 -0.049 0.000 0.952 79 E CB -0.173 29.500 29.700 -0.045 0.000 1.058 79 E HN 0.137 nan 8.360 nan 0.000 0.407 80 R N 1.755 122.212 120.500 -0.072 0.000 2.831 80 R HA 0.506 4.845 4.340 -0.002 0.000 0.266 80 R C -0.541 175.759 176.300 -0.001 0.000 1.051 80 R CA -1.002 55.029 56.100 -0.115 0.000 0.943 80 R CB 0.780 31.016 30.300 -0.106 0.000 1.228 80 R HN 0.322 nan 8.270 nan 0.000 0.467 81 H N -0.507 118.551 119.070 -0.019 0.000 2.615 81 H HA 0.072 4.627 4.556 -0.002 0.000 0.363 81 H C 0.938 176.200 175.328 -0.110 0.000 1.148 81 H CA -0.761 55.253 56.048 -0.056 0.000 1.401 81 H CB 1.522 31.291 29.762 0.012 0.000 1.461 81 H HN 0.185 nan 8.280 nan 0.000 0.588 82 V N 2.352 122.173 119.914 -0.155 0.000 3.099 82 V HA -0.130 3.989 4.120 -0.002 0.000 0.269 82 V C 1.339 177.326 176.094 -0.178 0.000 1.150 82 V CA 2.030 64.128 62.300 -0.336 0.000 1.165 82 V CB -0.576 30.756 31.823 -0.819 0.000 0.756 82 V HN 0.991 nan 8.190 nan 0.000 0.527 83 G N -0.282 108.512 108.800 -0.009 0.000 4.079 83 G HA2 0.285 4.244 3.960 -0.002 0.000 0.271 83 G HA3 0.285 4.244 3.960 -0.002 0.000 0.271 83 G C -1.010 173.974 174.900 0.141 0.000 1.144 83 G CA -0.489 44.678 45.100 0.112 0.000 0.700 83 G HN 0.184 nan 8.290 nan 0.000 0.500 84 D N 1.626 122.111 120.400 0.143 0.000 2.329 84 D HA 0.312 4.951 4.640 -0.002 0.000 0.232 84 D C 0.963 177.277 176.300 0.023 0.000 1.088 84 D CA -0.256 53.879 54.000 0.224 0.000 0.835 84 D CB 2.329 43.310 40.800 0.302 0.000 1.078 84 D HN 0.229 nan 8.370 nan 0.000 0.495 85 L N 1.376 122.491 121.223 -0.179 0.000 3.014 85 L HA 0.295 4.634 4.340 -0.002 0.000 0.263 85 L C 1.450 178.287 176.870 -0.055 0.000 1.207 85 L CA -0.372 54.362 54.840 -0.176 0.000 1.017 85 L CB 0.150 41.967 42.059 -0.404 0.000 1.360 85 L HN 0.614 nan 8.230 nan 0.000 0.560 86 G N 1.263 110.003 108.800 -0.100 0.000 2.728 86 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.269 86 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.269 86 G C -0.207 174.743 174.900 0.083 0.000 1.334 86 G CA -0.255 44.864 45.100 0.032 0.000 0.974 86 G HN 0.291 nan 8.290 nan 0.000 0.550 87 N N -0.125 118.648 118.700 0.122 0.000 2.324 87 N HA 0.568 5.307 4.740 -0.002 0.000 0.285 87 N C -0.921 174.650 175.510 0.101 0.000 1.076 87 N CA 0.277 53.400 53.050 0.122 0.000 0.864 87 N CB 2.376 40.914 38.487 0.085 0.000 1.632 87 N HN 1.107 nan 8.380 nan 0.000 0.478 88 V N 0.179 120.142 119.914 0.082 0.000 2.443 88 V HA 0.479 4.598 4.120 -0.002 0.000 0.293 88 V C 0.468 176.594 176.094 0.054 0.000 1.021 88 V CA -0.773 61.538 62.300 0.018 0.000 0.848 88 V CB 1.168 32.925 31.823 -0.110 0.000 0.998 88 V HN 0.512 nan 8.190 nan 0.000 0.424 89 T N 4.567 119.148 114.554 0.045 0.000 2.834 89 T HA 0.490 4.839 4.350 -0.002 0.000 0.298 89 T C 0.697 175.423 174.700 0.043 0.000 0.966 89 T CA 0.420 62.556 62.100 0.060 0.000 1.141 89 T CB 1.016 69.909 68.868 0.040 0.000 0.905 89 T HN 1.150 nan 8.240 nan 0.000 0.535 90 A N 3.569 126.433 122.820 0.074 0.000 2.440 90 A HA 0.321 4.640 4.320 -0.002 0.000 0.251 90 A C 0.632 178.231 177.584 0.024 0.000 1.089 90 A CA -0.616 51.437 52.037 0.026 0.000 0.779 90 A CB 0.168 19.183 19.000 0.026 0.000 1.022 90 A HN 0.820 nan 8.150 nan 0.000 0.492 91 D N 0.972 121.375 120.400 0.004 0.000 2.372 91 D HA 0.047 4.686 4.640 -0.002 0.000 0.243 91 D C 1.330 177.636 176.300 0.009 0.000 1.297 91 D CA -0.244 53.759 54.000 0.006 0.000 0.958 91 D CB 0.539 41.337 40.800 -0.002 0.000 1.114 91 D HN 0.389 nan 8.370 nan 0.000 0.496 92 K N 0.155 120.560 120.400 0.008 0.000 2.000 92 K HA -0.154 4.164 4.320 -0.002 0.000 0.218 92 K C 1.118 177.720 176.600 0.004 0.000 1.053 92 K CA 1.704 57.996 56.287 0.008 0.000 0.946 92 K CB -0.613 31.891 32.500 0.006 0.000 0.723 92 K HN 0.603 nan 8.250 nan 0.000 0.446 93 D N -0.685 119.714 120.400 -0.001 0.000 2.338 93 D HA 0.017 4.656 4.640 -0.002 0.000 0.239 93 D C 0.903 177.195 176.300 -0.014 0.000 1.095 93 D CA 0.785 54.781 54.000 -0.006 0.000 0.888 93 D CB -0.330 40.467 40.800 -0.005 0.000 0.899 93 D HN 0.380 nan 8.370 nan 0.000 0.525 94 G N 0.360 109.150 108.800 -0.017 0.000 2.179 94 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.257 94 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.257 94 G C 0.382 175.254 174.900 -0.046 0.000 1.010 94 G CA 0.205 45.283 45.100 -0.037 0.000 0.736 94 G HN 0.394 nan 8.290 nan 0.000 0.513 95 V N 0.958 120.853 119.914 -0.033 0.000 2.370 95 V HA 0.604 4.723 4.120 -0.002 0.000 0.279 95 V C 1.116 177.191 176.094 -0.031 0.000 1.280 95 V CA -0.095 62.187 62.300 -0.031 0.000 1.392 95 V CB 0.506 32.319 31.823 -0.018 0.000 1.464 95 V HN 0.976 nan 8.190 nan 0.000 0.525 96 A N 1.593 124.383 122.820 -0.049 0.000 2.545 96 A HA 0.272 4.591 4.320 -0.002 0.000 0.297 96 A C 0.217 177.771 177.584 -0.051 0.000 1.340 96 A CA -0.219 51.787 52.037 -0.051 0.000 1.016 96 A CB -0.505 18.450 19.000 -0.075 0.000 1.122 96 A HN 0.640 nan 8.150 nan 0.000 0.537 97 D N 0.732 121.116 120.400 -0.025 0.000 2.449 97 D HA 0.348 4.987 4.640 -0.002 0.000 0.236 97 D C 0.092 176.383 176.300 -0.015 0.000 1.149 97 D CA 0.794 54.789 54.000 -0.008 0.000 0.878 97 D CB 0.883 41.687 40.800 0.007 0.000 1.198 97 D HN 0.318 nan 8.370 nan 0.000 0.446 98 V N 0.031 119.953 119.914 0.013 0.000 2.656 98 V HA 0.673 4.792 4.120 -0.002 0.000 0.307 98 V C 0.006 176.149 176.094 0.083 0.000 1.051 98 V CA -0.764 61.546 62.300 0.017 0.000 0.893 98 V CB 1.978 33.784 31.823 -0.028 0.000 0.999 98 V HN 0.482 nan 8.190 nan 0.000 0.426 99 S N 3.631 119.366 115.700 0.057 0.000 2.645 99 S HA 0.491 4.960 4.470 -0.002 0.000 0.168 99 S C -0.501 174.121 174.600 0.038 0.000 0.988 99 S CA -0.331 57.899 58.200 0.049 0.000 1.132 99 S CB -0.184 63.012 63.200 -0.007 0.000 1.691 99 S HN 0.620 nan 8.310 nan 0.000 0.457 100 I N 1.545 122.151 120.570 0.061 0.000 2.677 100 I HA 0.549 4.718 4.170 -0.002 0.000 0.305 100 I C 0.288 176.438 176.117 0.056 0.000 0.988 100 I CA -0.490 60.848 61.300 0.062 0.000 1.260 100 I CB 1.534 39.595 38.000 0.103 0.000 1.410 100 I HN 0.300 nan 8.210 nan 0.000 0.523 101 E N 2.731 122.960 120.200 0.049 0.000 2.331 101 E HA 0.395 4.744 4.350 -0.002 0.000 0.275 101 E C -1.732 174.896 176.600 0.047 0.000 0.895 101 E CA -0.497 55.930 56.400 0.045 0.000 0.753 101 E CB 1.948 31.666 29.700 0.029 0.000 1.216 101 E HN 0.517 nan 8.360 nan 0.000 0.434 102 D N 1.362 121.795 120.400 0.055 0.000 2.655 102 D HA 0.286 4.925 4.640 -0.002 0.000 0.229 102 D C -0.495 175.839 176.300 0.056 0.000 1.229 102 D CA -0.374 53.659 54.000 0.056 0.000 0.807 102 D CB 2.336 43.178 40.800 0.070 0.000 1.514 102 D HN 0.368 nan 8.370 nan 0.000 0.444 103 S N 0.456 116.183 115.700 0.045 0.000 2.527 103 S HA 0.057 4.526 4.470 -0.002 0.000 0.227 103 S C 1.684 176.301 174.600 0.029 0.000 1.059 103 S CA 0.204 58.423 58.200 0.031 0.000 0.919 103 S CB 0.633 63.844 63.200 0.018 0.000 0.805 103 S HN 0.446 nan 8.310 nan 0.000 0.500 104 V N 2.546 122.492 119.914 0.054 0.000 2.992 104 V HA 0.274 4.393 4.120 -0.002 0.000 0.250 104 V C 0.869 177.071 176.094 0.179 0.000 1.090 104 V CA 0.036 62.388 62.300 0.087 0.000 1.101 104 V CB -0.990 30.895 31.823 0.105 0.000 0.743 104 V HN 0.529 nan 8.190 nan 0.000 0.468 105 I N -0.233 120.436 120.570 0.166 0.000 2.598 105 I HA 0.439 4.608 4.170 -0.002 0.000 0.284 105 I C 0.179 176.391 176.117 0.157 0.000 1.140 105 I CA 0.803 62.233 61.300 0.217 0.000 1.420 105 I CB 0.527 38.656 38.000 0.215 0.000 1.387 105 I HN 0.004 nan 8.210 nan 0.000 0.553 106 S N 5.799 121.601 115.700 0.170 0.000 2.621 106 S HA 0.632 5.101 4.470 -0.002 0.000 0.302 106 S C -0.024 174.638 174.600 0.103 0.000 1.093 106 S CA -0.952 57.302 58.200 0.091 0.000 1.017 106 S CB 1.291 64.496 63.200 0.008 0.000 1.077 106 S HN 0.684 nan 8.310 nan 0.000 0.517 107 L N 3.633 124.894 121.223 0.064 0.000 3.048 107 L HA 0.411 4.750 4.340 -0.002 0.000 0.234 107 L C -0.495 176.392 176.870 0.028 0.000 1.318 107 L CA -0.317 54.539 54.840 0.027 0.000 1.109 107 L CB -0.785 41.285 42.059 0.018 0.000 1.480 107 L HN 0.689 nan 8.230 nan 0.000 0.495 108 S N -1.881 113.847 115.700 0.047 0.000 2.680 108 S HA 0.656 5.125 4.470 -0.002 0.000 0.284 108 S C -0.137 174.505 174.600 0.069 0.000 1.055 108 S CA -0.366 57.859 58.200 0.042 0.000 0.849 108 S CB 1.394 64.609 63.200 0.025 0.000 1.068 108 S HN 0.648 nan 8.310 nan 0.000 0.453 109 G N 2.108 110.946 108.800 0.063 0.000 2.641 109 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.254 109 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.254 109 G C 0.320 175.296 174.900 0.128 0.000 1.315 109 G CA 1.412 46.562 45.100 0.082 0.000 0.907 109 G HN 1.540 nan 8.290 nan 0.000 0.572 110 D N -1.280 119.211 120.400 0.150 0.000 2.268 110 D HA -0.261 4.378 4.640 -0.002 0.000 0.189 110 D C 1.880 178.328 176.300 0.248 0.000 1.010 110 D CA 2.627 56.732 54.000 0.175 0.000 0.862 110 D CB -0.300 40.602 40.800 0.169 0.000 0.943 110 D HN 0.618 nan 8.370 nan 0.000 0.451 111 H N -0.810 118.347 119.070 0.145 0.000 2.518 111 H HA -0.075 4.480 4.556 -0.002 0.000 0.289 111 H C 0.747 176.224 175.328 0.248 0.000 1.051 111 H CA 0.432 56.620 56.048 0.233 0.000 1.280 111 H CB -0.608 29.232 29.762 0.131 0.000 1.380 111 H HN 0.265 nan 8.280 nan 0.000 0.566 112 C N 3.250 122.690 119.300 0.233 0.000 2.250 112 C HA -0.098 4.361 4.460 -0.002 0.000 0.405 112 C C 2.408 177.417 174.990 0.031 0.000 1.516 112 C CA -0.210 58.870 59.018 0.104 0.000 1.412 112 C CB -2.096 25.668 27.740 0.040 0.000 2.534 112 C HN 0.550 nan 8.230 nan 0.000 0.621 113 I N 5.511 126.106 120.570 0.041 0.000 2.676 113 I HA 0.097 4.265 4.170 -0.002 0.000 0.259 113 I C 0.939 176.959 176.117 -0.162 0.000 1.194 113 I CA 0.693 61.958 61.300 -0.060 0.000 1.473 113 I CB -0.377 37.642 38.000 0.031 0.000 1.096 113 I HN 0.507 nan 8.210 nan 0.000 0.443 114 I N 3.262 123.745 120.570 -0.146 0.000 2.618 114 I HA 0.137 4.306 4.170 -0.002 0.000 0.284 114 I C 1.459 177.501 176.117 -0.125 0.000 1.146 114 I CA 1.076 62.278 61.300 -0.163 0.000 1.425 114 I CB 0.302 38.218 38.000 -0.140 0.000 1.383 114 I HN 0.601 nan 8.210 nan 0.000 0.562 115 G N 5.715 114.443 108.800 -0.118 0.000 2.213 115 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.236 115 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.236 115 G C 0.464 175.313 174.900 -0.086 0.000 0.991 115 G CA -0.342 44.706 45.100 -0.086 0.000 0.629 115 G HN 0.600 nan 8.290 nan 0.000 0.517 116 R N -0.147 120.273 120.500 -0.134 0.000 2.719 116 R HA 0.672 5.011 4.340 -0.002 0.000 0.233 116 R C -0.523 175.726 176.300 -0.084 0.000 1.257 116 R CA -0.157 55.856 56.100 -0.145 0.000 1.109 116 R CB 0.505 30.612 30.300 -0.322 0.000 1.447 116 R HN 0.113 nan 8.270 nan 0.000 0.537 117 T N 1.834 116.360 114.554 -0.047 0.000 2.756 117 T HA 0.262 4.611 4.350 -0.002 0.000 0.290 117 T C -0.635 174.117 174.700 0.085 0.000 0.985 117 T CA -0.572 61.540 62.100 0.019 0.000 0.955 117 T CB 0.718 69.596 68.868 0.018 0.000 0.930 117 T HN 0.123 nan 8.240 nan 0.000 0.451 118 L N 5.140 126.418 121.223 0.092 0.000 2.319 118 L HA 0.563 4.902 4.340 -0.002 0.000 0.280 118 L C -0.778 176.197 176.870 0.175 0.000 1.099 118 L CA 0.087 55.021 54.840 0.157 0.000 0.828 118 L CB 0.704 42.903 42.059 0.233 0.000 1.150 118 L HN 0.458 nan 8.230 nan 0.000 0.442 119 V N 6.137 126.180 119.914 0.215 0.000 2.555 119 V HA 0.197 4.316 4.120 -0.002 0.000 0.283 119 V C -0.302 175.909 176.094 0.195 0.000 1.020 119 V CA -0.701 61.679 62.300 0.134 0.000 0.883 119 V CB 1.705 33.533 31.823 0.009 0.000 1.030 119 V HN 0.524 nan 8.190 nan 0.000 0.448 120 V N 5.720 125.791 119.914 0.262 0.000 2.843 120 V HA 0.354 4.473 4.120 -0.002 0.000 0.305 120 V C 0.312 176.494 176.094 0.147 0.000 1.065 120 V CA 0.347 62.838 62.300 0.318 0.000 1.116 120 V CB 0.808 32.733 31.823 0.170 0.000 0.968 120 V HN 0.828 nan 8.190 nan 0.000 0.487 121 H N 3.794 123.038 119.070 0.290 0.000 2.585 121 H HA 0.311 4.866 4.556 -0.001 0.000 0.338 121 H C 0.610 176.099 175.328 0.268 0.000 1.295 121 H CA -0.329 55.866 56.048 0.246 0.000 1.356 121 H CB 1.561 31.469 29.762 0.244 0.000 1.736 121 H HN 0.762 nan 8.280 nan 0.000 0.629 122 E N 0.855 121.254 120.200 0.331 0.000 2.021 122 E HA -0.034 4.314 4.350 -0.002 0.000 0.189 122 E C 0.093 176.725 176.600 0.053 0.000 0.980 122 E CA 0.680 57.237 56.400 0.263 0.000 0.803 122 E CB 0.358 30.155 29.700 0.161 0.000 0.766 122 E HN 0.406 nan 8.360 nan 0.000 0.449 123 K N 0.063 120.498 120.400 0.058 0.000 2.440 123 K HA 0.401 4.720 4.320 -0.002 0.000 0.252 123 K C -0.219 176.353 176.600 -0.048 0.000 1.044 123 K CA -0.196 56.066 56.287 -0.043 0.000 0.962 123 K CB 0.652 33.149 32.500 -0.005 0.000 1.269 123 K HN 0.031 nan 8.250 nan 0.000 0.505 124 A N 1.298 124.086 122.820 -0.053 0.000 2.290 124 A HA 0.125 4.444 4.320 -0.002 0.000 0.310 124 A C -0.668 176.920 177.584 0.007 0.000 1.202 124 A CA -0.499 51.527 52.037 -0.018 0.000 0.837 124 A CB 0.562 19.546 19.000 -0.026 0.000 1.139 124 A HN 0.640 nan 8.150 nan 0.000 0.509 125 D N 1.540 121.974 120.400 0.056 0.000 2.450 125 D HA 0.102 4.741 4.640 -0.002 0.000 0.247 125 D C 0.721 177.072 176.300 0.085 0.000 1.162 125 D CA 0.426 54.480 54.000 0.089 0.000 0.879 125 D CB 0.855 41.786 40.800 0.219 0.000 1.163 125 D HN 0.563 nan 8.370 nan 0.000 0.472 126 D N 3.172 123.619 120.400 0.077 0.000 2.363 126 D HA -0.071 4.568 4.640 -0.002 0.000 0.220 126 D C 1.124 177.469 176.300 0.075 0.000 0.994 126 D CA 0.154 54.190 54.000 0.060 0.000 0.890 126 D CB -0.375 40.446 40.800 0.035 0.000 0.906 126 D HN 0.524 nan 8.370 nan 0.000 0.530 127 L N -2.026 119.286 121.223 0.149 0.000 4.406 127 L HA -0.166 4.173 4.340 -0.002 0.000 0.406 127 L C 1.491 178.294 176.870 -0.111 0.000 1.133 127 L CA 0.123 54.996 54.840 0.054 0.000 0.974 127 L CB -2.003 40.064 42.059 0.013 0.000 2.152 127 L HN 0.379 nan 8.230 nan 0.000 0.736 128 G N -1.549 107.220 108.800 -0.051 0.000 2.284 128 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.230 128 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.230 128 G C 0.478 175.361 174.900 -0.028 0.000 1.021 128 G CA 0.293 45.329 45.100 -0.106 0.000 0.619 128 G HN 0.220 nan 8.290 nan 0.000 0.510 129 K N 2.101 122.491 120.400 -0.018 0.000 2.758 129 K HA 0.471 4.790 4.320 -0.002 0.000 0.250 129 K C 0.780 177.378 176.600 -0.004 0.000 1.268 129 K CA 0.683 56.961 56.287 -0.016 0.000 1.228 129 K CB 0.328 32.817 32.500 -0.018 0.000 1.715 129 K HN 0.545 nan 8.250 nan 0.000 0.334 130 G N -1.319 107.480 108.800 -0.002 0.000 3.222 130 G HA2 0.453 4.412 3.960 -0.002 0.000 0.263 130 G HA3 0.453 4.412 3.960 -0.002 0.000 0.263 130 G C 0.587 175.483 174.900 -0.006 0.000 1.312 130 G CA -0.310 44.789 45.100 -0.003 0.000 0.934 130 G HN 0.214 nan 8.290 nan 0.000 0.577 131 G N 0.012 108.808 108.800 -0.006 0.000 2.524 131 G HA2 0.144 4.103 3.960 -0.002 0.000 0.210 131 G HA3 0.144 4.103 3.960 -0.002 0.000 0.210 131 G C 0.798 175.693 174.900 -0.007 0.000 1.187 131 G CA 0.739 45.835 45.100 -0.007 0.000 0.825 131 G HN 0.803 nan 8.290 nan 0.000 0.558 132 N N 1.226 119.921 118.700 -0.008 0.000 2.366 132 N HA 0.123 4.862 4.740 -0.002 0.000 0.277 132 N C 1.147 176.651 175.510 -0.009 0.000 1.275 132 N CA 0.351 53.396 53.050 -0.008 0.000 0.964 132 N CB 0.453 38.935 38.487 -0.008 0.000 1.167 132 N HN 0.264 nan 8.380 nan 0.000 0.568 133 E N -0.992 119.203 120.200 -0.009 0.000 2.265 133 E HA -0.215 4.134 4.350 -0.002 0.000 0.196 133 E C 1.128 177.717 176.600 -0.018 0.000 0.996 133 E CA 1.284 57.678 56.400 -0.009 0.000 0.832 133 E CB -0.230 29.468 29.700 -0.004 0.000 0.756 133 E HN 0.711 nan 8.360 nan 0.000 0.491 134 E N 0.178 120.363 120.200 -0.024 0.000 2.516 134 E HA -0.009 4.340 4.350 -0.002 0.000 0.199 134 E C 1.589 178.149 176.600 -0.067 0.000 1.069 134 E CA 0.723 57.096 56.400 -0.045 0.000 0.876 134 E CB -0.411 29.267 29.700 -0.036 0.000 0.843 134 E HN 0.264 nan 8.360 nan 0.000 0.530 135 S N -1.129 114.551 115.700 -0.035 0.000 2.377 135 S HA -0.100 4.369 4.470 -0.002 0.000 0.223 135 S C 1.786 176.399 174.600 0.021 0.000 1.030 135 S CA 1.456 59.654 58.200 -0.003 0.000 0.970 135 S CB -0.377 62.833 63.200 0.017 0.000 0.830 135 S HN 0.506 nan 8.310 nan 0.000 0.473 136 T N -1.297 113.253 114.554 -0.005 0.000 3.380 136 T HA 0.340 4.689 4.350 -0.002 0.000 0.250 136 T C 0.887 175.586 174.700 -0.002 0.000 1.082 136 T CA 0.122 62.221 62.100 -0.002 0.000 0.968 136 T CB -0.025 68.842 68.868 -0.001 0.000 1.027 136 T HN 0.334 nan 8.240 nan 0.000 0.575 137 K N -0.215 120.145 120.400 -0.067 0.000 2.890 137 K HA 0.088 4.407 4.320 -0.002 0.000 0.202 137 K C 2.092 178.507 176.600 -0.309 0.000 1.592 137 K CA 0.892 57.136 56.287 -0.071 0.000 1.197 137 K CB 0.227 32.711 32.500 -0.026 0.000 1.913 137 K HN 0.331 nan 8.250 nan 0.000 0.550 138 T N -2.066 112.270 114.554 -0.363 0.000 3.037 138 T HA 0.171 4.520 4.350 -0.002 0.000 0.252 138 T C 1.253 175.454 174.700 -0.832 0.000 1.073 138 T CA 0.783 62.517 62.100 -0.610 0.000 1.091 138 T CB 0.619 69.318 68.868 -0.282 0.000 0.935 138 T HN 0.359 nan 8.240 nan 0.000 0.488 139 G N 2.404 110.869 108.800 -0.557 0.000 2.225 139 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.264 139 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.264 139 G C 0.186 174.977 174.900 -0.181 0.000 1.060 139 G CA 0.042 44.943 45.100 -0.332 0.000 0.833 139 G HN 0.713 nan 8.290 nan 0.000 0.498 140 N N -1.957 116.650 118.700 -0.155 0.000 2.701 140 N HA -0.257 4.482 4.740 -0.002 0.000 0.250 140 N C 1.601 177.056 175.510 -0.092 0.000 1.046 140 N CA 1.080 54.075 53.050 -0.093 0.000 0.733 140 N CB -0.670 37.789 38.487 -0.045 0.000 0.973 140 N HN 1.371 nan 8.380 nan 0.000 0.541 141 A N -0.469 122.250 122.820 -0.168 0.000 2.235 141 A HA 0.421 4.740 4.320 -0.002 0.000 0.208 141 A C 1.966 179.542 177.584 -0.012 0.000 1.172 141 A CA 1.470 53.411 52.037 -0.160 0.000 0.786 141 A CB -0.297 18.396 19.000 -0.511 0.000 0.804 141 A HN 0.876 nan 8.150 nan 0.000 0.479 142 G N -0.583 108.222 108.800 0.008 0.000 4.269 142 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.290 142 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.290 142 G C 0.473 175.443 174.900 0.117 0.000 1.570 142 G CA 0.780 45.915 45.100 0.057 0.000 1.072 142 G HN 1.957 nan 8.290 nan 0.000 0.681 143 S N -0.151 115.655 115.700 0.177 0.000 2.638 143 S HA 0.764 5.233 4.470 -0.002 0.000 0.274 143 S C -0.756 173.982 174.600 0.230 0.000 1.157 143 S CA -0.509 57.803 58.200 0.187 0.000 0.826 143 S CB 1.928 65.190 63.200 0.103 0.000 1.139 143 S HN 0.966 nan 8.310 nan 0.000 0.474 144 R N 1.064 121.627 120.500 0.105 0.000 2.204 144 R HA 0.425 4.764 4.340 -0.002 0.000 0.341 144 R C 0.375 176.673 176.300 -0.003 0.000 1.035 144 R CA -0.501 55.572 56.100 -0.045 0.000 0.887 144 R CB 0.225 30.427 30.300 -0.165 0.000 1.114 144 R HN 0.540 nan 8.270 nan 0.000 0.473 145 L N 1.671 122.916 121.223 0.035 0.000 1.948 145 L HA -0.091 4.248 4.340 -0.002 0.000 0.212 145 L C 1.270 178.143 176.870 0.005 0.000 1.074 145 L CA 1.667 56.532 54.840 0.042 0.000 0.753 145 L CB -0.319 41.782 42.059 0.071 0.000 0.888 145 L HN 0.649 nan 8.230 nan 0.000 0.432 146 A N -1.887 120.930 122.820 -0.004 0.000 2.312 146 A HA 0.666 4.985 4.320 -0.002 0.000 0.310 146 A C -0.650 176.918 177.584 -0.026 0.000 1.139 146 A CA -0.209 51.821 52.037 -0.012 0.000 0.886 146 A CB 1.016 20.013 19.000 -0.004 0.000 1.350 146 A HN 0.511 nan 8.150 nan 0.000 0.479 147 c N -3.158 115.434 118.600 -0.014 0.000 3.336 147 c HA 1.019 5.588 4.570 -0.002 0.000 0.339 147 c C -0.010 174.088 174.090 0.013 0.000 1.468 147 c CA -0.332 55.989 56.329 -0.014 0.000 1.287 147 c CB 1.043 43.521 42.510 -0.053 0.000 1.682 147 c HN 2.194 nan 8.230 nan 0.000 0.451 148 G N -0.370 108.443 108.800 0.022 0.000 2.503 148 G HA2 0.555 4.514 3.960 -0.002 0.000 0.305 148 G HA3 0.555 4.514 3.960 -0.002 0.000 0.305 148 G C -1.726 173.188 174.900 0.024 0.000 1.575 148 G CA -0.367 44.750 45.100 0.028 0.000 0.890 148 G HN 1.135 nan 8.290 nan 0.000 0.612 149 V N 2.371 122.287 119.914 0.003 0.000 2.567 149 V HA 0.422 4.541 4.120 -0.002 0.000 0.289 149 V C 0.661 176.734 176.094 -0.035 0.000 1.049 149 V CA -0.540 61.750 62.300 -0.017 0.000 0.969 149 V CB 1.535 33.344 31.823 -0.024 0.000 0.995 149 V HN 0.607 nan 8.190 nan 0.000 0.471 150 I N 3.979 124.504 120.570 -0.076 0.000 2.337 150 I HA 0.527 4.696 4.170 -0.002 0.000 0.291 150 I C 0.830 176.861 176.117 -0.144 0.000 1.046 150 I CA 0.475 61.684 61.300 -0.152 0.000 1.324 150 I CB 0.709 38.559 38.000 -0.249 0.000 1.409 150 I HN 0.746 nan 8.210 nan 0.000 0.494 151 G N 6.620 115.342 108.800 -0.131 0.000 2.563 151 G HA2 0.710 4.669 3.960 -0.002 0.000 0.302 151 G HA3 0.710 4.669 3.960 -0.002 0.000 0.302 151 G C -0.802 174.043 174.900 -0.092 0.000 1.301 151 G CA -0.702 44.342 45.100 -0.093 0.000 0.965 151 G HN 0.434 nan 8.290 nan 0.000 0.480 152 I N 1.262 121.791 120.570 -0.067 0.000 2.395 152 I HA 0.497 4.666 4.170 -0.002 0.000 0.289 152 I C 0.795 176.894 176.117 -0.030 0.000 1.023 152 I CA -0.324 60.945 61.300 -0.051 0.000 1.350 152 I CB 1.571 39.547 38.000 -0.039 0.000 1.409 152 I HN 0.576 nan 8.210 nan 0.000 0.507 153 A N 5.566 128.374 122.820 -0.019 0.000 2.392 153 A HA 0.557 4.876 4.320 -0.002 0.000 0.283 153 A C -0.389 177.197 177.584 0.003 0.000 1.197 153 A CA -0.543 51.488 52.037 -0.009 0.000 0.895 153 A CB 1.204 20.197 19.000 -0.011 0.000 1.400 153 A HN 0.687 nan 8.150 nan 0.000 0.461 154 Q N 0.000 119.804 119.800 0.007 0.000 2.315 154 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 154 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 154 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 154 Q HN 0.000 nan 8.270 nan 0.000 0.481