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 3fpv_1_H DATA FIRST_RESID 16 DATA SEQUENCE VAARGGELTQ STHLTLEAAT KAARAAVEAA EKDGRHVSVA VVDRNGNTLV DATA SEQUENCE TLRGDGAGPQ SYESAERKAF TAVSWNAPTS ELAKRLAQAP TLKDIPGTLF DATA SEQUENCE LAGGTPVTAK GAPVAGIGVA GAPSGDLDEQ YARAGAAVLG H 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.094 176.094 0.001 0.000 1.182 16 V CA 0.000 62.300 62.300 0.000 0.000 1.235 16 V CB 0.000 31.823 31.823 0.000 0.000 1.184 17 A N 3.257 126.077 122.820 0.001 0.000 2.355 17 A HA 1.066 5.386 4.320 0.000 0.000 0.317 17 A C 0.132 177.717 177.584 0.001 0.000 1.094 17 A CA -0.101 51.937 52.037 0.001 0.000 0.764 17 A CB 1.766 20.766 19.000 0.001 0.000 1.230 17 A HN 2.358 nan 8.150 nan 0.000 0.448 18 A N 1.726 124.547 122.820 0.001 0.000 2.294 18 A HA 0.952 5.272 4.320 0.000 0.000 0.330 18 A C 0.082 177.667 177.584 0.002 0.000 1.133 18 A CA -0.633 51.405 52.037 0.002 0.000 0.836 18 A CB 1.016 20.017 19.000 0.002 0.000 1.190 18 A HN 1.263 nan 8.150 nan 0.000 0.492 19 R N -0.428 120.073 120.500 0.002 0.000 2.692 19 R HA 0.489 4.829 4.340 0.000 0.000 0.269 19 R C 0.824 177.124 176.300 0.001 0.000 1.030 19 R CA 0.130 56.230 56.100 0.001 0.000 0.882 19 R CB 0.714 31.015 30.300 0.001 0.000 1.250 19 R HN 0.849 nan 8.270 nan 0.000 0.465 20 G N 0.517 109.318 108.800 0.001 0.000 2.448 20 G HA2 -0.169 3.791 3.960 0.000 0.000 0.219 20 G HA3 -0.169 3.791 3.960 0.000 0.000 0.219 20 G C 1.001 175.902 174.900 0.001 0.000 1.127 20 G CA 0.718 45.818 45.100 0.001 0.000 0.766 20 G HN 0.691 nan 8.290 nan 0.000 0.552 21 G N 0.658 109.458 108.800 0.000 0.000 2.484 21 G HA2 -0.003 3.957 3.960 0.000 0.000 0.218 21 G HA3 -0.003 3.957 3.960 0.000 0.000 0.218 21 G C 1.434 176.334 174.900 -0.000 0.000 1.130 21 G CA 1.056 46.156 45.100 -0.000 0.000 0.784 21 G HN 0.630 nan 8.290 nan 0.000 0.543 22 E N -0.153 120.047 120.200 0.001 0.000 2.562 22 E HA 0.178 4.528 4.350 0.000 0.000 0.214 22 E C 0.397 176.998 176.600 0.002 0.000 0.979 22 E CA -0.413 55.987 56.400 0.001 0.000 1.002 22 E CB -0.092 29.609 29.700 0.001 0.000 1.048 22 E HN 0.272 nan 8.360 nan 0.000 0.488 23 L N 1.168 122.392 121.223 0.002 0.000 2.439 23 L HA 0.402 4.742 4.340 0.000 0.000 0.261 23 L C 0.417 177.289 176.870 0.003 0.000 1.153 23 L CA -0.144 54.698 54.840 0.004 0.000 0.808 23 L CB 1.393 43.454 42.059 0.004 0.000 1.126 23 L HN -0.055 nan 8.230 nan 0.000 0.460 24 T N -0.003 114.554 114.554 0.005 0.000 2.816 24 T HA 0.356 4.706 4.350 0.000 0.000 0.299 24 T C -1.295 173.410 174.700 0.007 0.000 1.230 24 T CA -0.682 61.420 62.100 0.003 0.000 1.007 24 T CB 1.762 70.629 68.868 -0.001 0.000 1.289 24 T HN 0.510 nan 8.240 nan 0.000 0.508 25 Q N 1.269 121.070 119.800 0.002 0.000 2.257 25 Q HA 0.684 5.024 4.340 0.000 0.000 0.262 25 Q C -0.676 175.318 176.000 -0.010 0.000 0.997 25 Q CA -0.795 55.011 55.803 0.005 0.000 0.873 25 Q CB 2.039 30.776 28.738 -0.001 0.000 1.312 25 Q HN 0.823 nan 8.270 nan 0.000 0.450 26 S N -0.387 115.310 115.700 -0.006 0.000 2.627 26 S HA 0.743 5.213 4.470 0.000 0.000 0.283 26 S C -0.667 173.787 174.600 -0.243 0.000 1.127 26 S CA -0.657 57.477 58.200 -0.110 0.000 0.863 26 S CB 1.878 65.026 63.200 -0.087 0.000 1.121 26 S HN 0.426 nan 8.310 nan 0.000 0.479 27 T N 2.149 116.432 114.554 -0.452 0.000 2.855 27 T HA 0.686 5.036 4.350 0.000 0.000 0.281 27 T C -1.076 173.206 174.700 -0.696 0.000 1.007 27 T CA -0.613 61.251 62.100 -0.393 0.000 1.009 27 T CB 0.765 69.522 68.868 -0.186 0.000 0.983 27 T HN 0.734 nan 8.240 nan 0.000 0.455 28 H N 0.654 119.717 119.070 -0.013 0.000 2.961 28 H HA 0.355 4.911 4.556 0.000 0.000 0.371 28 H C -0.373 174.949 175.328 -0.010 0.000 1.190 28 H CA -0.913 55.127 56.048 -0.013 0.000 1.138 28 H CB 1.485 31.240 29.762 -0.011 0.000 1.816 28 H HN 0.388 nan 8.280 nan 0.000 0.551 29 L N 2.265 123.553 121.223 0.108 0.000 2.543 29 L HA -0.023 4.317 4.340 0.000 0.000 0.285 29 L C 1.218 178.128 176.870 0.067 0.000 1.236 29 L CA 0.195 55.074 54.840 0.065 0.000 0.871 29 L CB 0.195 42.281 42.059 0.044 0.000 1.121 29 L HN 0.744 nan 8.230 nan 0.000 0.501 30 T N 0.052 114.629 114.554 0.040 0.000 2.795 30 T HA 0.013 4.363 4.350 0.000 0.000 0.314 30 T C 1.026 175.735 174.700 0.015 0.000 1.069 30 T CA -0.703 61.411 62.100 0.023 0.000 1.071 30 T CB 0.901 69.777 68.868 0.014 0.000 0.988 30 T HN 0.502 nan 8.240 nan 0.000 0.543 31 L N 0.452 121.678 121.223 0.006 0.000 2.042 31 L HA -0.026 4.314 4.340 0.000 0.000 0.210 31 L C 2.576 179.449 176.870 0.005 0.000 1.076 31 L CA 1.973 56.815 54.840 0.004 0.000 0.749 31 L CB -1.265 40.794 42.059 -0.000 0.000 0.893 31 L HN 0.872 nan 8.230 nan 0.000 0.432 32 E N -0.136 120.066 120.200 0.004 0.000 2.085 32 E HA -0.196 4.154 4.350 0.000 0.000 0.194 32 E C 2.152 178.753 176.600 0.001 0.000 0.994 32 E CA 1.628 58.029 56.400 0.001 0.000 0.801 32 E CB -0.494 29.205 29.700 -0.001 0.000 0.743 32 E HN 0.592 nan 8.360 nan 0.000 0.453 33 A N 0.484 123.306 122.820 0.003 0.000 1.877 33 A HA -0.075 4.245 4.320 0.000 0.000 0.216 33 A C 2.405 179.994 177.584 0.007 0.000 1.186 33 A CA 2.272 54.311 52.037 0.003 0.000 0.620 33 A CB -0.950 18.053 19.000 0.006 0.000 0.822 33 A HN 0.347 nan 8.150 nan 0.000 0.443 34 A N -1.018 121.808 122.820 0.011 0.000 1.929 34 A HA -0.020 4.300 4.320 0.000 0.000 0.216 34 A C 2.287 179.878 177.584 0.011 0.000 1.176 34 A CA 2.139 54.184 52.037 0.013 0.000 0.628 34 A CB -1.191 17.818 19.000 0.015 0.000 0.816 34 A HN 0.446 nan 8.150 nan 0.000 0.444 35 T N -0.157 114.403 114.554 0.010 0.000 2.746 35 T HA -0.158 4.192 4.350 0.000 0.000 0.267 35 T C 1.962 176.667 174.700 0.009 0.000 1.039 35 T CA 1.675 63.781 62.100 0.010 0.000 1.142 35 T CB -0.188 68.685 68.868 0.008 0.000 0.866 35 T HN 0.561 nan 8.240 nan 0.000 0.444 36 K N 1.036 121.439 120.400 0.006 0.000 2.032 36 K HA -0.074 4.246 4.320 0.000 0.000 0.209 36 K C 2.504 179.109 176.600 0.009 0.000 1.048 36 K CA 1.316 57.605 56.287 0.004 0.000 0.927 36 K CB -0.327 32.171 32.500 -0.003 0.000 0.712 36 K HN 0.309 nan 8.250 nan 0.000 0.441 37 A N 0.695 123.522 122.820 0.013 0.000 1.898 37 A HA -0.046 4.274 4.320 0.000 0.000 0.216 37 A C 2.292 179.890 177.584 0.022 0.000 1.181 37 A CA 1.694 53.743 52.037 0.020 0.000 0.620 37 A CB -0.779 18.233 19.000 0.021 0.000 0.819 37 A HN 0.447 nan 8.150 nan 0.000 0.442 38 A N -0.173 122.658 122.820 0.018 0.000 1.902 38 A HA -0.164 4.156 4.320 0.000 0.000 0.217 38 A C 2.248 179.843 177.584 0.018 0.000 1.181 38 A CA 1.530 53.578 52.037 0.019 0.000 0.623 38 A CB -0.459 18.549 19.000 0.015 0.000 0.818 38 A HN 0.532 nan 8.150 nan 0.000 0.443 39 R N -0.746 119.762 120.500 0.014 0.000 2.115 39 R HA -0.023 4.317 4.340 0.000 0.000 0.230 39 R C 2.340 178.644 176.300 0.006 0.000 1.111 39 R CA 1.065 57.171 56.100 0.010 0.000 0.976 39 R CB -0.338 29.967 30.300 0.009 0.000 0.870 39 R HN 0.516 nan 8.270 nan 0.000 0.445 40 A N 0.843 123.670 122.820 0.012 0.000 2.016 40 A HA 0.053 4.373 4.320 0.000 0.000 0.217 40 A C 2.249 179.842 177.584 0.015 0.000 1.162 40 A CA 1.199 53.244 52.037 0.013 0.000 0.662 40 A CB -0.249 18.765 19.000 0.023 0.000 0.812 40 A HN 0.349 nan 8.150 nan 0.000 0.450 41 A N -0.351 122.484 122.820 0.025 0.000 1.898 41 A HA 0.041 4.361 4.320 0.000 0.000 0.216 41 A C 2.166 179.742 177.584 -0.013 0.000 1.181 41 A CA 1.642 53.703 52.037 0.041 0.000 0.620 41 A CB -0.800 18.236 19.000 0.061 0.000 0.819 41 A HN 0.335 nan 8.150 nan 0.000 0.442 42 V N 0.583 120.486 119.914 -0.019 0.000 2.295 42 V HA -0.299 3.821 4.120 0.000 0.000 0.246 42 V C 2.583 178.624 176.094 -0.088 0.000 1.049 42 V CA 2.351 64.622 62.300 -0.049 0.000 1.024 42 V CB -0.846 30.970 31.823 -0.012 0.000 0.648 42 V HN 0.870 nan 8.190 nan 0.000 0.447 43 E N 1.000 121.166 120.200 -0.056 0.000 2.085 43 E HA -0.249 4.101 4.350 0.000 0.000 0.194 43 E C 2.093 178.635 176.600 -0.096 0.000 0.994 43 E CA 1.687 58.053 56.400 -0.057 0.000 0.801 43 E CB -0.297 29.389 29.700 -0.025 0.000 0.743 43 E HN 0.541 nan 8.360 nan 0.000 0.453 44 A N 0.964 123.720 122.820 -0.106 0.000 1.968 44 A HA 0.103 4.423 4.320 0.000 0.000 0.217 44 A C 2.358 179.686 177.584 -0.427 0.000 1.169 44 A CA 1.384 53.343 52.037 -0.131 0.000 0.638 44 A CB -0.535 18.475 19.000 0.017 0.000 0.812 44 A HN 0.445 nan 8.150 nan 0.000 0.446 45 A N -0.122 122.316 122.820 -0.636 0.000 1.872 45 A HA -0.084 4.236 4.320 0.000 0.000 0.214 45 A C 1.842 179.133 177.584 -0.489 0.000 1.187 45 A CA 1.443 52.902 52.037 -0.964 0.000 0.614 45 A CB -0.368 18.232 19.000 -0.666 0.000 0.826 45 A HN 0.396 nan 8.150 nan 0.000 0.442 46 E N 0.324 120.353 120.200 -0.285 0.000 2.338 46 E HA -0.113 4.237 4.350 0.000 0.000 0.197 46 E C 1.675 178.189 176.600 -0.144 0.000 1.007 46 E CA 0.664 56.955 56.400 -0.181 0.000 0.849 46 E CB -0.240 29.408 29.700 -0.088 0.000 0.774 46 E HN 0.603 nan 8.360 nan 0.000 0.506 47 K N 0.556 120.867 120.400 -0.147 0.000 2.147 47 K HA -0.118 4.202 4.320 0.000 0.000 0.205 47 K C 0.880 177.430 176.600 -0.083 0.000 1.049 47 K CA 0.950 57.182 56.287 -0.092 0.000 0.936 47 K CB 0.131 32.591 32.500 -0.067 0.000 0.722 47 K HN -0.037 nan 8.250 nan 0.000 0.446 48 D N -0.861 119.461 120.400 -0.130 0.000 2.340 48 D HA 0.083 4.723 4.640 0.000 0.000 0.217 48 D C 0.501 176.743 176.300 -0.097 0.000 1.081 48 D CA 0.305 54.264 54.000 -0.068 0.000 0.842 48 D CB 0.760 41.566 40.800 0.010 0.000 0.934 48 D HN 0.325 nan 8.370 nan 0.000 0.511 49 G N 1.365 110.073 108.800 -0.153 0.000 2.176 49 G HA2 -0.335 3.625 3.960 0.000 0.000 0.252 49 G HA3 -0.335 3.625 3.960 0.000 0.000 0.252 49 G C 0.371 175.025 174.900 -0.410 0.000 1.024 49 G CA -0.036 44.941 45.100 -0.205 0.000 0.755 49 G HN 0.204 nan 8.290 nan 0.000 0.507 50 R N 0.101 120.344 120.500 -0.427 0.000 2.540 50 R HA 0.688 5.028 4.340 0.000 0.000 0.287 50 R C -0.261 175.725 176.300 -0.524 0.000 0.980 50 R CA -0.590 55.261 56.100 -0.415 0.000 0.966 50 R CB 0.770 30.956 30.300 -0.191 0.000 1.106 50 R HN 0.387 nan 8.270 nan 0.000 0.480 51 H N 2.370 121.436 119.070 -0.007 0.000 2.762 51 H HA 0.381 4.937 4.556 0.000 0.000 0.310 51 H C -0.610 174.731 175.328 0.021 0.000 1.004 51 H CA -0.669 55.378 56.048 -0.002 0.000 1.267 51 H CB 0.855 30.621 29.762 0.007 0.000 1.437 51 H HN 0.366 nan 8.280 nan 0.000 0.498 52 V N 0.311 120.291 119.914 0.109 0.000 3.074 52 V HA 0.708 4.828 4.120 0.000 0.000 0.314 52 V C 0.126 176.275 176.094 0.092 0.000 1.117 52 V CA -0.879 61.477 62.300 0.094 0.000 1.014 52 V CB 2.269 34.140 31.823 0.080 0.000 1.057 52 V HN 0.541 nan 8.190 nan 0.000 0.438 53 S N 0.921 116.677 115.700 0.092 0.000 2.525 53 S HA 0.829 5.299 4.470 0.000 0.000 0.290 53 S C -0.513 174.111 174.600 0.039 0.000 1.152 53 S CA -0.528 57.723 58.200 0.085 0.000 1.072 53 S CB 1.577 64.850 63.200 0.121 0.000 1.027 53 S HN 0.824 nan 8.310 nan 0.000 0.500 54 V N 1.832 121.757 119.914 0.018 0.000 2.604 54 V HA 0.848 4.968 4.120 0.000 0.000 0.305 54 V C -0.114 175.950 176.094 -0.051 0.000 1.043 54 V CA -0.772 61.527 62.300 -0.003 0.000 0.888 54 V CB 1.501 33.337 31.823 0.020 0.000 0.995 54 V HN 0.971 nan 8.190 nan 0.000 0.429 55 A N 3.769 126.550 122.820 -0.065 0.000 2.374 55 A HA 0.915 5.235 4.320 0.000 0.000 0.317 55 A C -0.965 176.601 177.584 -0.030 0.000 1.094 55 A CA -0.631 51.357 52.037 -0.082 0.000 0.765 55 A CB 1.882 20.801 19.000 -0.135 0.000 1.268 55 A HN 0.718 nan 8.150 nan 0.000 0.438 56 V N 2.360 122.263 119.914 -0.019 0.000 2.409 56 V HA 0.486 4.606 4.120 0.000 0.000 0.291 56 V C -0.442 175.656 176.094 0.008 0.000 1.020 56 V CA -0.482 61.818 62.300 0.000 0.000 0.848 56 V CB 1.222 33.050 31.823 0.007 0.000 0.990 56 V HN 0.637 nan 8.190 nan 0.000 0.430 57 V N 3.816 123.742 119.914 0.019 0.000 2.495 57 V HA 0.380 4.500 4.120 0.000 0.000 0.298 57 V C 0.162 176.274 176.094 0.031 0.000 1.031 57 V CA -0.609 61.715 62.300 0.040 0.000 0.871 57 V CB 1.897 33.771 31.823 0.085 0.000 0.988 57 V HN 0.911 nan 8.190 nan 0.000 0.432 58 D N 2.302 122.727 120.400 0.042 0.000 2.363 58 D HA 0.033 4.673 4.640 0.000 0.000 0.240 58 D C 1.131 177.441 176.300 0.017 0.000 1.236 58 D CA -0.365 53.668 54.000 0.054 0.000 0.927 58 D CB 1.067 41.911 40.800 0.074 0.000 1.150 58 D HN 0.536 nan 8.370 nan 0.000 0.458 59 R N 1.358 121.870 120.500 0.021 0.000 2.193 59 R HA -0.156 4.184 4.340 0.000 0.000 0.229 59 R C 1.105 177.377 176.300 -0.047 0.000 1.110 59 R CA 1.520 57.589 56.100 -0.052 0.000 0.988 59 R CB -0.431 29.832 30.300 -0.061 0.000 0.871 59 R HN 0.425 nan 8.270 nan 0.000 0.458 60 N N -0.748 117.972 118.700 0.034 0.000 2.362 60 N HA 0.070 4.810 4.740 0.000 0.000 0.204 60 N C 0.072 175.610 175.510 0.046 0.000 1.166 60 N CA 0.414 53.487 53.050 0.038 0.000 0.831 60 N CB -0.045 38.488 38.487 0.076 0.000 1.008 60 N HN 0.190 nan 8.380 nan 0.000 0.472 61 G N 0.672 109.506 108.800 0.056 0.000 2.588 61 G HA2 0.027 3.987 3.960 0.000 0.000 0.297 61 G HA3 0.027 3.987 3.960 0.000 0.000 0.297 61 G C -0.195 174.797 174.900 0.154 0.000 0.874 61 G CA -0.620 44.539 45.100 0.099 0.000 1.607 61 G HN 0.249 nan 8.290 nan 0.000 0.486 62 N N 1.400 120.147 118.700 0.079 0.000 2.441 62 N HA 0.050 4.790 4.740 0.000 0.000 0.251 62 N C 0.597 176.137 175.510 0.050 0.000 1.242 62 N CA 0.347 53.428 53.050 0.052 0.000 0.898 62 N CB 0.650 39.146 38.487 0.014 0.000 1.100 62 N HN 0.266 nan 8.380 nan 0.000 0.443 63 T N 2.206 116.783 114.554 0.037 0.000 2.834 63 T HA 0.146 4.496 4.350 0.000 0.000 0.298 63 T C 1.747 176.454 174.700 0.011 0.000 0.966 63 T CA -0.199 61.913 62.100 0.020 0.000 1.141 63 T CB 0.415 69.283 68.868 -0.000 0.000 0.905 63 T HN 0.288 nan 8.240 nan 0.000 0.535 64 L N 2.860 124.088 121.223 0.008 0.000 2.200 64 L HA 0.265 4.605 4.340 0.000 0.000 0.200 64 L C 0.317 177.191 176.870 0.007 0.000 1.072 64 L CA 0.243 55.086 54.840 0.005 0.000 0.787 64 L CB 0.061 42.123 42.059 0.006 0.000 0.957 64 L HN 0.362 nan 8.230 nan 0.000 0.459 65 V N -0.236 119.681 119.914 0.004 0.000 2.709 65 V HA 0.450 4.570 4.120 0.000 0.000 0.308 65 V C -0.441 175.647 176.094 -0.010 0.000 1.062 65 V CA -0.604 61.700 62.300 0.007 0.000 0.901 65 V CB 1.851 33.679 31.823 0.009 0.000 1.003 65 V HN 0.299 nan 8.190 nan 0.000 0.425 66 T N 2.471 117.031 114.554 0.010 0.000 2.876 66 T HA 0.856 5.206 4.350 0.000 0.000 0.289 66 T C -0.993 173.753 174.700 0.076 0.000 1.014 66 T CA -0.695 61.399 62.100 -0.010 0.000 0.986 66 T CB 1.599 70.430 68.868 -0.061 0.000 1.021 66 T HN 0.408 nan 8.240 nan 0.000 0.458 67 L N 2.128 123.392 121.223 0.069 0.000 2.381 67 L HA 0.592 4.932 4.340 0.000 0.000 0.274 67 L C 0.216 177.177 176.870 0.151 0.000 0.988 67 L CA -1.039 53.864 54.840 0.104 0.000 0.824 67 L CB 2.276 44.371 42.059 0.059 0.000 1.263 67 L HN 0.610 nan 8.230 nan 0.000 0.410 68 R N 1.909 122.519 120.500 0.184 0.000 2.204 68 R HA 0.419 4.759 4.340 0.000 0.000 0.341 68 R C 0.181 176.538 176.300 0.095 0.000 1.035 68 R CA -0.377 55.828 56.100 0.176 0.000 0.887 68 R CB 1.140 31.528 30.300 0.148 0.000 1.114 68 R HN 0.851 nan 8.270 nan 0.000 0.473 69 G N 2.878 111.733 108.800 0.091 0.000 2.491 69 G HA2 -0.053 3.907 3.960 0.000 0.000 0.238 69 G HA3 -0.053 3.907 3.960 0.000 0.000 0.238 69 G C -0.407 174.527 174.900 0.057 0.000 1.277 69 G CA -0.511 44.635 45.100 0.076 0.000 0.851 69 G HN 0.648 nan 8.290 nan 0.000 0.573 70 D N 0.738 121.162 120.400 0.040 0.000 2.426 70 D HA 0.282 4.922 4.640 0.000 0.000 0.261 70 D C 1.408 177.639 176.300 -0.114 0.000 1.245 70 D CA 1.685 55.672 54.000 -0.021 0.000 0.917 70 D CB 0.673 41.460 40.800 -0.021 0.000 1.123 70 D HN 0.878 nan 8.370 nan 0.000 0.508 71 G N 1.735 110.457 108.800 -0.130 0.000 2.157 71 G HA2 -0.197 3.763 3.960 0.000 0.000 0.248 71 G HA3 -0.197 3.763 3.960 0.000 0.000 0.248 71 G C 0.548 175.409 174.900 -0.065 0.000 0.979 71 G CA 0.052 45.023 45.100 -0.216 0.000 0.650 71 G HN 0.856 nan 8.290 nan 0.000 0.529 72 A N 0.464 123.306 122.820 0.036 0.000 2.531 72 A HA 0.595 4.915 4.320 0.000 0.000 0.236 72 A C 1.412 179.031 177.584 0.058 0.000 1.062 72 A CA 1.034 53.124 52.037 0.088 0.000 0.760 72 A CB 0.188 19.249 19.000 0.102 0.000 0.995 72 A HN 1.920 nan 8.150 nan 0.000 0.501 73 G N 2.083 110.925 108.800 0.069 0.000 2.484 73 G HA2 0.356 4.316 3.960 0.000 0.000 0.235 73 G HA3 0.356 4.316 3.960 0.000 0.000 0.235 73 G C -1.005 173.930 174.900 0.058 0.000 1.282 73 G CA -0.321 44.812 45.100 0.055 0.000 0.857 73 G HN 0.583 nan 8.290 nan 0.000 0.571 74 P HA -0.120 nan 4.420 nan 0.000 0.225 74 P C 1.501 178.839 177.300 0.064 0.000 1.156 74 P CA 0.843 63.966 63.100 0.039 0.000 0.787 74 P CB 0.285 31.995 31.700 0.016 0.000 0.802 75 Q N 1.252 121.090 119.800 0.063 0.000 2.369 75 Q HA -0.054 4.286 4.340 0.000 0.000 0.206 75 Q C 1.719 177.773 176.000 0.090 0.000 0.963 75 Q CA 1.847 57.691 55.803 0.069 0.000 0.894 75 Q CB -1.070 27.700 28.738 0.052 0.000 0.965 75 Q HN 0.316 nan 8.270 nan 0.000 0.475 76 S N -0.930 114.832 115.700 0.102 0.000 2.461 76 S HA -0.093 4.377 4.470 0.000 0.000 0.228 76 S C 1.815 176.483 174.600 0.114 0.000 1.005 76 S CA 0.258 58.517 58.200 0.098 0.000 0.942 76 S CB -0.679 62.578 63.200 0.096 0.000 0.776 76 S HN 0.479 nan 8.310 nan 0.000 0.514 77 Y N 2.223 122.538 120.300 0.024 0.000 2.070 77 Y HA -0.046 4.504 4.550 0.000 0.000 0.279 77 Y C 2.584 178.495 175.900 0.018 0.000 1.134 77 Y CA 2.081 60.193 58.100 0.021 0.000 1.113 77 Y CB -0.369 38.099 38.460 0.014 0.000 0.981 77 Y HN 0.239 nan 8.280 nan 0.000 0.487 78 E N -0.719 119.575 120.200 0.156 0.000 2.110 78 E HA -0.236 4.114 4.350 0.000 0.000 0.193 78 E C 2.377 178.971 176.600 -0.010 0.000 0.988 78 E CA 1.241 57.669 56.400 0.047 0.000 0.804 78 E CB -0.239 29.516 29.700 0.093 0.000 0.745 78 E HN 0.426 nan 8.360 nan 0.000 0.458 79 S N 0.425 116.136 115.700 0.019 0.000 2.356 79 S HA -0.157 4.313 4.470 0.000 0.000 0.223 79 S C 2.161 176.758 174.600 -0.005 0.000 1.032 79 S CA 1.243 59.453 58.200 0.017 0.000 1.005 79 S CB -0.122 63.100 63.200 0.037 0.000 0.867 79 S HN 0.321 nan 8.310 nan 0.000 0.449 80 A N 0.999 123.804 122.820 -0.025 0.000 1.917 80 A HA -0.174 4.146 4.320 0.000 0.000 0.219 80 A C 2.069 179.618 177.584 -0.057 0.000 1.182 80 A CA 1.941 53.954 52.037 -0.040 0.000 0.633 80 A CB -0.905 18.056 19.000 -0.065 0.000 0.819 80 A HN 0.737 nan 8.150 nan 0.000 0.448 81 E N -0.804 119.333 120.200 -0.105 0.000 2.051 81 E HA -0.181 4.169 4.350 0.000 0.000 0.192 81 E C 2.417 179.017 176.600 0.000 0.000 0.991 81 E CA 1.142 57.489 56.400 -0.088 0.000 0.799 81 E CB -0.113 29.500 29.700 -0.144 0.000 0.748 81 E HN 0.564 nan 8.360 nan 0.000 0.449 82 R N 0.573 121.072 120.500 -0.003 0.000 2.090 82 R HA -0.063 4.277 4.340 0.000 0.000 0.228 82 R C 2.307 178.661 176.300 0.089 0.000 1.110 82 R CA 0.839 56.964 56.100 0.041 0.000 0.973 82 R CB -0.107 30.197 30.300 0.006 0.000 0.869 82 R HN 0.052 nan 8.270 nan 0.000 0.440 83 K N 0.798 121.220 120.400 0.037 0.000 2.009 83 K HA -0.130 4.190 4.320 0.000 0.000 0.210 83 K C 2.229 178.848 176.600 0.032 0.000 1.049 83 K CA 1.629 57.926 56.287 0.017 0.000 0.929 83 K CB -0.235 32.269 32.500 0.007 0.000 0.714 83 K HN 0.129 nan 8.250 nan 0.000 0.440 84 A N 0.996 123.840 122.820 0.041 0.000 1.933 84 A HA -0.186 4.134 4.320 0.000 0.000 0.218 84 A C 2.015 179.634 177.584 0.059 0.000 1.175 84 A CA 1.250 53.309 52.037 0.037 0.000 0.628 84 A CB -0.730 18.287 19.000 0.027 0.000 0.814 84 A HN 0.381 nan 8.150 nan 0.000 0.444 85 F N 1.383 121.307 119.950 -0.043 0.000 2.134 85 F HA -0.171 4.356 4.527 0.000 0.000 0.299 85 F C 2.430 178.205 175.800 -0.042 0.000 1.097 85 F CA 2.302 60.274 58.000 -0.046 0.000 1.264 85 F CB -0.358 38.617 39.000 -0.043 0.000 1.001 85 F HN 0.220 nan 8.300 nan 0.000 0.479 86 T N 0.345 114.957 114.554 0.096 0.000 2.857 86 T HA -0.040 4.310 4.350 0.000 0.000 0.266 86 T C 2.206 176.936 174.700 0.051 0.000 1.048 86 T CA 0.991 63.122 62.100 0.052 0.000 1.139 86 T CB -0.700 68.103 68.868 -0.109 0.000 0.874 86 T HN 0.355 nan 8.240 nan 0.000 0.455 87 A N 0.955 123.773 122.820 -0.003 0.000 1.858 87 A HA -0.034 4.286 4.320 0.000 0.000 0.216 87 A C 2.517 180.094 177.584 -0.012 0.000 1.190 87 A CA 1.397 53.441 52.037 0.011 0.000 0.617 87 A CB -1.124 17.874 19.000 -0.002 0.000 0.827 87 A HN 0.339 nan 8.150 nan 0.000 0.443 88 V N -0.347 119.511 119.914 -0.095 0.000 2.970 88 V HA -0.094 4.026 4.120 0.000 0.000 0.260 88 V C 2.418 178.368 176.094 -0.241 0.000 1.100 88 V CA 2.161 64.377 62.300 -0.139 0.000 1.122 88 V CB -0.285 31.452 31.823 -0.144 0.000 0.721 88 V HN 0.531 nan 8.190 nan 0.000 0.483 89 S N -1.099 114.379 115.700 -0.369 0.000 2.423 89 S HA -0.080 4.390 4.470 0.000 0.000 0.231 89 S C 1.206 175.458 174.600 -0.581 0.000 1.014 89 S CA 1.211 59.023 58.200 -0.647 0.000 0.965 89 S CB -0.184 62.399 63.200 -1.029 0.000 0.785 89 S HN 0.838 nan 8.310 nan 0.000 0.495 90 W N 0.526 121.753 121.300 -0.123 0.000 2.534 90 W HA 0.378 5.038 4.660 0.000 0.000 0.339 90 W C 0.419 176.909 176.519 -0.048 0.000 0.961 90 W CA -0.445 56.864 57.345 -0.060 0.000 1.545 90 W CB -0.348 29.099 29.460 -0.022 0.000 1.104 90 W HN 0.211 nan 8.180 nan 0.000 0.538 91 N N 1.414 120.174 118.700 0.099 0.000 2.738 91 N HA -0.180 4.560 4.740 0.000 0.000 0.249 91 N C -0.872 174.680 175.510 0.070 0.000 1.047 91 N CA 1.259 54.341 53.050 0.052 0.000 0.707 91 N CB -1.101 37.404 38.487 0.029 0.000 0.937 91 N HN 0.099 nan 8.380 nan 0.000 0.545 92 A N -0.544 122.326 122.820 0.084 0.000 2.587 92 A HA 0.765 5.085 4.320 0.000 0.000 0.293 92 A C -2.787 174.820 177.584 0.038 0.000 1.087 92 A CA -1.265 50.806 52.037 0.058 0.000 0.692 92 A CB 1.393 20.433 19.000 0.067 0.000 1.291 92 A HN 0.059 nan 8.150 nan 0.000 0.407 93 P HA 0.016 nan 4.420 nan 0.000 0.264 93 P C 1.178 178.483 177.300 0.008 0.000 1.179 93 P CA 0.946 64.052 63.100 0.010 0.000 0.763 93 P CB 0.504 32.206 31.700 0.004 0.000 0.806 94 T N -1.424 113.128 114.554 -0.003 0.000 2.951 94 T HA -0.136 4.214 4.350 0.000 0.000 0.268 94 T C 1.749 176.460 174.700 0.018 0.000 1.073 94 T CA 1.312 63.404 62.100 -0.013 0.000 1.134 94 T CB -0.937 67.911 68.868 -0.034 0.000 0.884 94 T HN 0.434 nan 8.240 nan 0.000 0.479 95 S N 1.988 117.694 115.700 0.010 0.000 2.368 95 S HA -0.210 4.260 4.470 0.000 0.000 0.225 95 S C 2.090 176.698 174.600 0.013 0.000 1.030 95 S CA 1.328 59.534 58.200 0.010 0.000 0.999 95 S CB -0.658 62.539 63.200 -0.005 0.000 0.844 95 S HN 0.726 nan 8.310 nan 0.000 0.459 96 E N 1.205 121.410 120.200 0.009 0.000 2.077 96 E HA -0.078 4.272 4.350 0.000 0.000 0.193 96 E C 2.054 178.661 176.600 0.011 0.000 0.989 96 E CA 1.173 57.576 56.400 0.006 0.000 0.800 96 E CB -0.306 29.398 29.700 0.006 0.000 0.746 96 E HN 0.615 nan 8.360 nan 0.000 0.452 97 L N 0.265 121.506 121.223 0.031 0.000 2.201 97 L HA -0.057 4.283 4.340 0.000 0.000 0.212 97 L C 2.537 179.495 176.870 0.148 0.000 1.105 97 L CA 0.712 55.590 54.840 0.063 0.000 0.775 97 L CB -0.318 41.771 42.059 0.050 0.000 0.913 97 L HN 0.245 nan 8.230 nan 0.000 0.440 98 A N 0.111 123.012 122.820 0.135 0.000 2.015 98 A HA -0.153 4.168 4.320 0.000 0.000 0.219 98 A C 2.166 179.746 177.584 -0.007 0.000 1.163 98 A CA 1.164 53.266 52.037 0.108 0.000 0.646 98 A CB -0.204 18.851 19.000 0.092 0.000 0.806 98 A HN 0.336 nan 8.150 nan 0.000 0.448 99 K N -0.602 119.788 120.400 -0.016 0.000 2.459 99 K HA 0.069 4.389 4.320 0.000 0.000 0.193 99 K C 1.638 178.195 176.600 -0.070 0.000 1.030 99 K CA 0.134 56.397 56.287 -0.040 0.000 1.026 99 K CB 0.029 32.513 32.500 -0.026 0.000 0.809 99 K HN 0.328 nan 8.250 nan 0.000 0.504 100 R N 0.721 121.162 120.500 -0.098 0.000 2.280 100 R HA 0.051 4.391 4.340 0.000 0.000 0.207 100 R C 1.698 177.884 176.300 -0.189 0.000 1.043 100 R CA 0.495 56.511 56.100 -0.141 0.000 1.006 100 R CB -0.087 30.107 30.300 -0.176 0.000 0.885 100 R HN 0.190 nan 8.270 nan 0.000 0.467 101 L N -0.314 120.782 121.223 -0.211 0.000 2.478 101 L HA 0.024 4.364 4.340 0.000 0.000 0.223 101 L C 2.381 179.161 176.870 -0.149 0.000 1.140 101 L CA 0.246 54.942 54.840 -0.240 0.000 0.842 101 L CB -0.269 41.632 42.059 -0.264 0.000 0.953 101 L HN 0.131 nan 8.230 nan 0.000 0.452 102 A N 0.571 123.325 122.820 -0.109 0.000 1.933 102 A HA -0.186 4.134 4.320 0.000 0.000 0.218 102 A C 2.213 179.755 177.584 -0.071 0.000 1.175 102 A CA 1.783 53.774 52.037 -0.077 0.000 0.628 102 A CB -0.170 18.795 19.000 -0.059 0.000 0.814 102 A HN 0.536 nan 8.150 nan 0.000 0.444 103 Q N -1.884 117.870 119.800 -0.077 0.000 2.185 103 Q HA 0.465 4.805 4.340 0.000 0.000 0.234 103 Q C 0.051 176.008 176.000 -0.072 0.000 0.819 103 Q CA 0.754 56.519 55.803 -0.063 0.000 0.961 103 Q CB 0.311 29.019 28.738 -0.050 0.000 1.140 103 Q HN 0.534 nan 8.270 nan 0.000 0.492 104 A N 2.988 125.747 122.820 -0.102 0.000 2.842 104 A HA 0.496 4.816 4.320 0.000 0.000 0.339 104 A C -2.165 175.324 177.584 -0.158 0.000 1.177 104 A CA -1.177 50.792 52.037 -0.113 0.000 0.797 104 A CB 0.950 19.881 19.000 -0.115 0.000 1.094 104 A HN 0.055 nan 8.150 nan 0.000 0.474 105 P HA -0.059 nan 4.420 nan 0.000 0.233 105 P C 1.041 178.252 177.300 -0.148 0.000 1.167 105 P CA 1.373 64.389 63.100 -0.140 0.000 0.770 105 P CB 0.021 31.668 31.700 -0.089 0.000 0.837 106 T N -4.080 110.402 114.554 -0.121 0.000 3.163 106 T HA 0.223 4.573 4.350 0.000 0.000 0.252 106 T C 1.635 176.279 174.700 -0.093 0.000 1.056 106 T CA -0.176 61.874 62.100 -0.083 0.000 0.947 106 T CB -0.937 67.908 68.868 -0.037 0.000 1.016 106 T HN -0.051 nan 8.240 nan 0.000 0.554 107 L N 0.981 122.078 121.223 -0.209 0.000 2.191 107 L HA -0.034 4.306 4.340 0.000 0.000 0.212 107 L C 2.530 179.267 176.870 -0.222 0.000 1.103 107 L CA 1.382 56.062 54.840 -0.266 0.000 0.769 107 L CB -0.339 41.367 42.059 -0.587 0.000 0.908 107 L HN 0.434 nan 8.230 nan 0.000 0.438 108 K N -1.782 118.437 120.400 -0.302 0.000 2.487 108 K HA -0.018 4.302 4.320 0.000 0.000 0.192 108 K C 0.765 177.433 176.600 0.114 0.000 1.027 108 K CA 0.639 56.915 56.287 -0.017 0.000 1.054 108 K CB 0.021 32.478 32.500 -0.072 0.000 0.824 108 K HN 0.098 nan 8.250 nan 0.000 0.510 109 D N 1.142 121.584 120.400 0.071 0.000 2.348 109 D HA 0.086 4.726 4.640 0.000 0.000 0.211 109 D C 0.296 176.675 176.300 0.131 0.000 0.998 109 D CA 0.137 54.187 54.000 0.084 0.000 0.873 109 D CB 0.110 40.937 40.800 0.045 0.000 0.925 109 D HN 0.265 nan 8.370 nan 0.000 0.524 110 I N 2.993 123.686 120.570 0.204 0.000 2.662 110 I HA 0.001 4.171 4.170 0.000 0.000 0.285 110 I C -2.029 174.230 176.117 0.236 0.000 1.161 110 I CA -1.367 60.087 61.300 0.256 0.000 1.415 110 I CB 0.150 38.400 38.000 0.416 0.000 1.385 110 I HN -0.326 nan 8.210 nan 0.000 0.552 111 P HA 0.047 nan 4.420 nan 0.000 0.265 111 P C 0.807 178.146 177.300 0.065 0.000 1.193 111 P CA 0.566 63.718 63.100 0.088 0.000 0.765 111 P CB 0.672 32.402 31.700 0.050 0.000 0.823 112 G N 1.381 110.165 108.800 -0.027 0.000 2.195 112 G HA2 -0.181 3.779 3.960 0.000 0.000 0.224 112 G HA3 -0.181 3.779 3.960 0.000 0.000 0.224 112 G C 0.216 175.059 174.900 -0.095 0.000 0.990 112 G CA 0.179 45.124 45.100 -0.259 0.000 0.639 112 G HN 0.826 nan 8.290 nan 0.000 0.514 113 T N -1.287 113.356 114.554 0.148 0.000 2.902 113 T HA 0.745 5.095 4.350 0.000 0.000 0.283 113 T C -0.593 174.182 174.700 0.125 0.000 1.009 113 T CA -0.669 61.565 62.100 0.223 0.000 1.051 113 T CB 2.566 71.650 68.868 0.360 0.000 0.999 113 T HN 1.162 nan 8.240 nan 0.000 0.474 114 L N 2.808 124.040 121.223 0.016 0.000 2.406 114 L HA 0.558 4.898 4.340 0.000 0.000 0.270 114 L C -1.526 175.308 176.870 -0.059 0.000 0.982 114 L CA -0.933 53.932 54.840 0.041 0.000 0.843 114 L CB 0.925 43.008 42.059 0.041 0.000 1.225 114 L HN 0.751 nan 8.230 nan 0.000 0.412 115 F N 6.826 126.799 119.950 0.038 0.000 2.541 115 F HA 0.545 5.072 4.527 0.000 0.000 0.351 115 F C -0.296 175.502 175.800 -0.004 0.000 1.209 115 F CA -0.190 57.809 58.000 -0.001 0.000 1.277 115 F CB 0.503 39.474 39.000 -0.048 0.000 1.632 115 F HN 0.368 nan 8.300 nan 0.000 0.619 116 L N 1.703 122.977 121.223 0.086 0.000 2.565 116 L HA 0.733 5.073 4.340 0.000 0.000 0.261 116 L C -0.505 176.381 176.870 0.027 0.000 0.932 116 L CA -0.778 54.099 54.840 0.061 0.000 0.878 116 L CB 1.405 43.498 42.059 0.057 0.000 1.333 116 L HN 0.262 nan 8.230 nan 0.000 0.409 117 A N 2.908 125.740 122.820 0.020 0.000 2.584 117 A HA 0.479 4.799 4.320 0.000 0.000 0.239 117 A C 1.221 178.804 177.584 -0.002 0.000 1.043 117 A CA 1.106 53.144 52.037 0.002 0.000 0.756 117 A CB -0.468 18.527 19.000 -0.008 0.000 0.963 117 A HN 2.031 nan 8.150 nan 0.000 0.511 118 G N 1.186 109.982 108.800 -0.007 0.000 2.935 118 G HA2 0.239 4.199 3.960 0.000 0.000 0.213 118 G HA3 0.239 4.199 3.960 0.000 0.000 0.213 118 G C 0.475 175.378 174.900 0.005 0.000 0.984 118 G CA 0.214 45.313 45.100 -0.001 0.000 0.790 118 G HN 1.748 nan 8.290 nan 0.000 0.538 119 G N -0.168 108.632 108.800 0.000 0.000 2.356 119 G HA2 0.615 4.575 3.960 0.000 0.000 0.322 119 G HA3 0.615 4.575 3.960 0.000 0.000 0.322 119 G C -0.789 174.112 174.900 0.001 0.000 1.125 119 G CA 0.393 45.494 45.100 0.002 0.000 0.885 119 G HN 0.597 nan 8.290 nan 0.000 0.467 120 T N 3.175 117.732 114.554 0.005 0.000 2.916 120 T HA 0.672 5.022 4.350 0.000 0.000 0.298 120 T C -2.787 171.917 174.700 0.006 0.000 1.031 120 T CA -1.404 60.699 62.100 0.006 0.000 0.993 120 T CB 2.399 71.271 68.868 0.007 0.000 1.045 120 T HN 0.360 nan 8.240 nan 0.000 0.454 121 P HA 0.487 nan 4.420 nan 0.000 0.282 121 P C -1.125 176.176 177.300 0.002 0.000 1.249 121 P CA -0.441 62.659 63.100 -0.000 0.000 0.806 121 P CB 1.092 32.793 31.700 0.002 0.000 0.984 122 V N 2.031 121.944 119.914 -0.002 0.000 2.555 122 V HA 0.578 4.698 4.120 0.000 0.000 0.302 122 V C 0.562 176.651 176.094 -0.008 0.000 1.038 122 V CA -0.392 61.909 62.300 0.002 0.000 0.887 122 V CB 1.662 33.490 31.823 0.008 0.000 0.991 122 V HN 0.777 nan 8.190 nan 0.000 0.434 123 T N 0.668 115.218 114.554 -0.006 0.000 2.924 123 T HA 0.900 5.250 4.350 0.000 0.000 0.291 123 T C -0.508 174.183 174.700 -0.015 0.000 1.045 123 T CA -0.745 61.346 62.100 -0.015 0.000 1.015 123 T CB 2.183 71.045 68.868 -0.010 0.000 1.103 123 T HN 1.202 nan 8.240 nan 0.000 0.496 124 A N 2.085 124.889 122.820 -0.027 0.000 2.385 124 A HA 0.621 4.941 4.320 0.000 0.000 0.290 124 A C 0.029 177.597 177.584 -0.027 0.000 1.094 124 A CA -1.168 50.854 52.037 -0.026 0.000 0.729 124 A CB 0.367 19.344 19.000 -0.038 0.000 1.194 124 A HN 0.929 nan 8.150 nan 0.000 0.442 125 K N 1.991 122.381 120.400 -0.017 0.000 3.903 125 K HA -0.274 4.046 4.320 0.000 0.000 0.275 125 K C 1.113 177.703 176.600 -0.017 0.000 0.825 125 K CA 0.976 57.254 56.287 -0.014 0.000 0.684 125 K CB -1.891 30.600 32.500 -0.015 0.000 1.707 125 K HN 2.301 nan 8.250 nan 0.000 0.435 126 G N -0.824 107.968 108.800 -0.014 0.000 2.320 126 G HA2 -0.347 3.613 3.960 0.000 0.000 0.242 126 G HA3 -0.347 3.613 3.960 0.000 0.000 0.242 126 G C 0.289 175.178 174.900 -0.018 0.000 1.033 126 G CA 0.209 45.301 45.100 -0.012 0.000 0.620 126 G HN 1.095 nan 8.290 nan 0.000 0.517 127 A N 2.238 125.041 122.820 -0.028 0.000 2.331 127 A HA 0.720 5.040 4.320 0.000 0.000 0.283 127 A C -1.786 175.770 177.584 -0.047 0.000 1.142 127 A CA -0.937 51.077 52.037 -0.039 0.000 0.812 127 A CB 0.751 19.721 19.000 -0.050 0.000 1.074 127 A HN 0.264 nan 8.150 nan 0.000 0.497 128 P HA 0.182 nan 4.420 nan 0.000 0.276 128 P C 0.578 177.836 177.300 -0.071 0.000 1.235 128 P CA 0.070 63.138 63.100 -0.054 0.000 0.772 128 P CB 1.160 32.824 31.700 -0.060 0.000 0.871 129 V N -0.147 119.733 119.914 -0.057 0.000 3.539 129 V HA 0.672 4.792 4.120 0.000 0.000 0.262 129 V C 0.435 176.519 176.094 -0.016 0.000 1.381 129 V CA 0.393 62.656 62.300 -0.061 0.000 1.060 129 V CB -0.111 31.670 31.823 -0.069 0.000 0.842 129 V HN 0.632 nan 8.190 nan 0.000 0.445 130 A N -0.339 122.471 122.820 -0.017 0.000 2.606 130 A HA 0.894 5.214 4.320 0.000 0.000 0.293 130 A C -0.273 177.301 177.584 -0.016 0.000 1.082 130 A CA -0.044 51.991 52.037 -0.003 0.000 0.685 130 A CB 1.304 20.311 19.000 0.013 0.000 1.284 130 A HN 0.986 nan 8.150 nan 0.000 0.408 131 G N -0.164 108.628 108.800 -0.012 0.000 2.448 131 G HA2 0.612 4.572 3.960 0.000 0.000 0.324 131 G HA3 0.612 4.572 3.960 0.000 0.000 0.324 131 G C -1.040 173.863 174.900 0.005 0.000 1.203 131 G CA -0.529 44.566 45.100 -0.008 0.000 0.954 131 G HN 0.647 nan 8.290 nan 0.000 0.480 132 I N 1.696 122.271 120.570 0.008 0.000 2.382 132 I HA 0.421 4.591 4.170 0.000 0.000 0.285 132 I C 0.635 176.760 176.117 0.014 0.000 1.007 132 I CA -0.593 60.715 61.300 0.013 0.000 1.142 132 I CB 1.977 39.990 38.000 0.021 0.000 1.289 132 I HN 0.526 nan 8.210 nan 0.000 0.453 133 G N 5.733 114.538 108.800 0.009 0.000 2.372 133 G HA2 0.633 4.593 3.960 0.000 0.000 0.323 133 G HA3 0.633 4.593 3.960 0.000 0.000 0.323 133 G C -0.880 174.030 174.900 0.015 0.000 1.152 133 G CA -0.334 44.772 45.100 0.009 0.000 0.906 133 G HN 0.319 nan 8.290 nan 0.000 0.460 134 V N 0.869 120.803 119.914 0.033 0.000 2.680 134 V HA 0.849 4.969 4.120 0.000 0.000 0.309 134 V C 0.140 176.267 176.094 0.055 0.000 1.052 134 V CA -0.671 61.663 62.300 0.057 0.000 0.908 134 V CB 1.590 33.479 31.823 0.109 0.000 1.001 134 V HN 1.170 nan 8.190 nan 0.000 0.431 135 A N 2.413 125.270 122.820 0.062 0.000 2.455 135 A HA 0.858 5.178 4.320 0.000 0.000 0.300 135 A C 0.454 178.089 177.584 0.085 0.000 1.040 135 A CA 0.110 52.186 52.037 0.064 0.000 0.697 135 A CB 1.779 20.808 19.000 0.049 0.000 1.265 135 A HN 1.885 nan 8.150 nan 0.000 0.407 136 G N -0.213 108.639 108.800 0.088 0.000 2.370 136 G HA2 0.385 4.345 3.960 0.000 0.000 0.174 136 G HA3 0.385 4.345 3.960 0.000 0.000 0.174 136 G C 0.558 175.518 174.900 0.099 0.000 1.002 136 G CA 0.337 45.491 45.100 0.090 0.000 0.730 136 G HN 2.027 nan 8.290 nan 0.000 0.497 137 A N 0.714 123.604 122.820 0.117 0.000 2.366 137 A HA 0.695 5.015 4.320 0.000 0.000 0.250 137 A C -0.076 177.556 177.584 0.080 0.000 1.099 137 A CA 0.031 52.145 52.037 0.127 0.000 0.794 137 A CB 0.235 19.366 19.000 0.218 0.000 1.056 137 A HN 0.046 nan 8.150 nan 0.000 0.499 138 P HA -0.063 nan 4.420 nan 0.000 0.217 138 P C 0.332 177.650 177.300 0.030 0.000 1.148 138 P CA 1.888 65.015 63.100 0.045 0.000 0.828 138 P CB 0.034 31.757 31.700 0.039 0.000 0.783 139 S N -3.790 111.921 115.700 0.019 0.000 2.588 139 S HA 0.585 5.055 4.470 0.000 0.000 0.275 139 S C 1.204 175.799 174.600 -0.009 0.000 1.130 139 S CA -0.282 57.920 58.200 0.003 0.000 0.855 139 S CB 1.353 64.546 63.200 -0.011 0.000 1.116 139 S HN 0.033 nan 8.310 nan 0.000 0.472 140 G N 0.513 109.309 108.800 -0.007 0.000 2.443 140 G HA2 -0.083 3.877 3.960 0.000 0.000 0.219 140 G HA3 -0.083 3.877 3.960 0.000 0.000 0.219 140 G C 0.755 175.628 174.900 -0.044 0.000 1.131 140 G CA 0.686 45.779 45.100 -0.012 0.000 0.775 140 G HN 0.740 nan 8.290 nan 0.000 0.547 141 D N 0.506 120.873 120.400 -0.055 0.000 2.117 141 D HA -0.047 4.593 4.640 0.000 0.000 0.197 141 D C 2.621 178.827 176.300 -0.158 0.000 0.987 141 D CA 0.456 54.407 54.000 -0.082 0.000 0.829 141 D CB -0.101 40.660 40.800 -0.064 0.000 0.961 141 D HN 0.287 nan 8.370 nan 0.000 0.460 142 L N 0.644 121.752 121.223 -0.191 0.000 2.093 142 L HA -0.131 4.209 4.340 0.000 0.000 0.208 142 L C 1.977 178.501 176.870 -0.578 0.000 1.085 142 L CA 0.789 55.385 54.840 -0.407 0.000 0.755 142 L CB -0.274 41.632 42.059 -0.254 0.000 0.904 142 L HN -0.060 nan 8.230 nan 0.000 0.435 143 D N 0.264 120.541 120.400 -0.205 0.000 2.116 143 D HA -0.254 4.386 4.640 0.000 0.000 0.193 143 D C 1.998 178.248 176.300 -0.083 0.000 0.998 143 D CA 1.466 55.435 54.000 -0.052 0.000 0.836 143 D CB 0.009 40.819 40.800 0.015 0.000 0.951 143 D HN 0.370 nan 8.370 nan 0.000 0.449 144 E N 0.238 120.375 120.200 -0.105 0.000 2.208 144 E HA -0.140 4.210 4.350 0.000 0.000 0.193 144 E C 2.029 178.572 176.600 -0.096 0.000 0.988 144 E CA 0.298 56.657 56.400 -0.069 0.000 0.828 144 E CB 0.152 29.820 29.700 -0.053 0.000 0.763 144 E HN 0.245 nan 8.360 nan 0.000 0.478 145 Q N -0.484 119.190 119.800 -0.210 0.000 2.050 145 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 145 Q C 1.478 177.414 176.000 -0.107 0.000 0.980 145 Q CA 1.466 57.138 55.803 -0.217 0.000 0.840 145 Q CB -0.020 28.499 28.738 -0.365 0.000 0.898 145 Q HN 0.377 nan 8.270 nan 0.000 0.424 146 Y N -0.418 119.882 120.300 0.001 0.000 2.314 146 Y HA 0.009 4.559 4.550 0.000 0.000 0.293 146 Y C 2.271 178.174 175.900 0.005 0.000 1.129 146 Y CA 0.616 58.717 58.100 0.002 0.000 1.201 146 Y CB -0.994 37.466 38.460 -0.000 0.000 0.999 146 Y HN 0.216 nan 8.280 nan 0.000 0.541 147 A N 0.370 123.262 122.820 0.120 0.000 1.933 147 A HA -0.187 4.133 4.320 0.000 0.000 0.218 147 A C 2.370 179.985 177.584 0.052 0.000 1.175 147 A CA 1.529 53.608 52.037 0.070 0.000 0.628 147 A CB -0.541 18.481 19.000 0.037 0.000 0.814 147 A HN 0.365 nan 8.150 nan 0.000 0.444 148 R N -0.835 119.687 120.500 0.036 0.000 2.092 148 R HA -0.028 4.312 4.340 0.000 0.000 0.231 148 R C 2.394 178.723 176.300 0.047 0.000 1.119 148 R CA 1.033 57.150 56.100 0.029 0.000 0.970 148 R CB -0.326 29.978 30.300 0.008 0.000 0.864 148 R HN 0.515 nan 8.270 nan 0.000 0.440 149 A N 0.233 123.096 122.820 0.072 0.000 2.015 149 A HA -0.043 4.277 4.320 0.000 0.000 0.219 149 A C 2.212 179.840 177.584 0.073 0.000 1.163 149 A CA 1.579 53.665 52.037 0.082 0.000 0.646 149 A CB -0.696 18.377 19.000 0.122 0.000 0.806 149 A HN 0.469 nan 8.150 nan 0.000 0.448 150 G N -0.465 108.378 108.800 0.072 0.000 2.402 150 G HA2 0.065 4.025 3.960 0.000 0.000 0.216 150 G HA3 0.065 4.025 3.960 0.000 0.000 0.216 150 G C 1.663 176.593 174.900 0.050 0.000 1.162 150 G CA 1.092 46.225 45.100 0.055 0.000 0.777 150 G HN 0.758 nan 8.290 nan 0.000 0.539 151 A N 0.811 123.660 122.820 0.048 0.000 2.121 151 A HA 0.421 4.741 4.320 0.000 0.000 0.218 151 A C 2.616 180.239 177.584 0.065 0.000 1.154 151 A CA 1.795 53.860 52.037 0.046 0.000 0.679 151 A CB -0.382 18.640 19.000 0.036 0.000 0.795 151 A HN 0.655 nan 8.150 nan 0.000 0.458 152 A N -0.081 122.782 122.820 0.073 0.000 2.016 152 A HA 0.108 4.428 4.320 0.000 0.000 0.217 152 A C 2.064 179.759 177.584 0.185 0.000 1.162 152 A CA 1.413 53.508 52.037 0.097 0.000 0.662 152 A CB -0.821 18.219 19.000 0.066 0.000 0.812 152 A HN 1.107 nan 8.150 nan 0.000 0.450 153 V N -2.204 117.787 119.914 0.127 0.000 3.380 153 V HA 0.236 4.356 4.120 0.000 0.000 0.268 153 V C 0.594 176.693 176.094 0.009 0.000 1.168 153 V CA 0.194 62.553 62.300 0.097 0.000 1.156 153 V CB -1.165 30.683 31.823 0.042 0.000 0.785 153 V HN 0.286 nan 8.190 nan 0.000 0.487 154 L N 2.061 123.316 121.223 0.054 0.000 2.305 154 L HA 0.757 5.097 4.340 0.000 0.000 0.281 154 L C 0.771 177.705 176.870 0.107 0.000 1.085 154 L CA 0.615 55.467 54.840 0.019 0.000 0.813 154 L CB 1.022 43.102 42.059 0.034 0.000 1.157 154 L HN 0.229 nan 8.230 nan 0.000 0.436 155 G N 1.240 110.018 108.800 -0.035 0.000 4.341 155 G HA2 0.363 4.323 3.960 0.000 0.000 0.251 155 G HA3 0.363 4.323 3.960 0.000 0.000 0.251 155 G C -0.557 174.157 174.900 -0.309 0.000 1.036 155 G CA -0.435 44.480 45.100 -0.309 0.000 0.708 155 G HN 0.694 nan 8.290 nan 0.000 0.510 156 H N 0.000 119.072 119.070 0.003 0.000 2.539 156 H HA 0.000 4.556 4.556 0.000 0.000 0.296 156 H CA 0.000 56.049 56.048 0.002 0.000 1.023 156 H CB 0.000 29.764 29.762 0.003 0.000 1.292 156 H HN 0.000 nan 8.280 nan 0.000 0.496