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_B 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 0.000 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 2.810 125.631 122.820 0.001 0.000 2.258 17 A HA 0.974 5.294 4.320 0.000 0.000 0.316 17 A C 0.550 178.134 177.584 0.001 0.000 1.279 17 A CA -0.036 52.001 52.037 0.001 0.000 0.876 17 A CB 0.885 19.886 19.000 0.001 0.000 1.170 17 A HN 2.487 nan 8.150 nan 0.000 0.520 18 A N 3.252 126.073 122.820 0.001 0.000 2.498 18 A HA 0.592 4.912 4.320 0.000 0.000 0.239 18 A C 0.713 178.298 177.584 0.002 0.000 1.068 18 A CA 0.329 52.367 52.037 0.002 0.000 0.766 18 A CB 0.104 19.105 19.000 0.002 0.000 1.003 18 A HN 1.217 nan 8.150 nan 0.000 0.497 19 R N 0.195 120.696 120.500 0.002 0.000 2.810 19 R HA 0.636 4.976 4.340 0.000 0.000 0.266 19 R C 0.657 176.958 176.300 0.001 0.000 1.061 19 R CA -0.337 55.764 56.100 0.002 0.000 0.943 19 R CB 0.659 30.960 30.300 0.001 0.000 1.237 19 R HN 0.559 nan 8.270 nan 0.000 0.459 20 G N -0.668 108.133 108.800 0.001 0.000 2.813 20 G HA2 0.026 3.986 3.960 0.000 0.000 0.209 20 G HA3 0.026 3.986 3.960 0.000 0.000 0.209 20 G C 0.985 175.886 174.900 0.001 0.000 1.150 20 G CA 0.249 45.349 45.100 0.001 0.000 0.785 20 G HN 0.667 nan 8.290 nan 0.000 0.535 21 G N 0.632 109.432 108.800 0.001 0.000 2.443 21 G HA2 -0.052 3.908 3.960 0.000 0.000 0.219 21 G HA3 -0.052 3.908 3.960 0.000 0.000 0.219 21 G C 1.354 176.255 174.900 0.000 0.000 1.131 21 G CA 0.511 45.611 45.100 0.000 0.000 0.775 21 G HN 0.505 nan 8.290 nan 0.000 0.547 22 E N -0.687 119.513 120.200 0.001 0.000 2.489 22 E HA 0.288 4.638 4.350 0.000 0.000 0.193 22 E C 0.216 176.817 176.600 0.002 0.000 1.057 22 E CA -0.232 56.168 56.400 0.001 0.000 0.866 22 E CB 0.236 29.937 29.700 0.002 0.000 0.916 22 E HN 0.291 nan 8.360 nan 0.000 0.500 23 L N -0.427 120.797 121.223 0.002 0.000 2.342 23 L HA 0.517 4.857 4.340 0.000 0.000 0.271 23 L C -0.068 176.804 176.870 0.003 0.000 1.008 23 L CA -0.616 54.226 54.840 0.004 0.000 0.818 23 L CB 2.235 44.296 42.059 0.004 0.000 1.296 23 L HN -0.160 nan 8.230 nan 0.000 0.427 24 T N 0.449 115.006 114.554 0.005 0.000 2.864 24 T HA 0.399 4.749 4.350 0.000 0.000 0.299 24 T C -1.291 173.413 174.700 0.007 0.000 1.166 24 T CA -0.577 61.524 62.100 0.002 0.000 1.007 24 T CB 1.867 70.734 68.868 -0.002 0.000 1.219 24 T HN 0.449 nan 8.240 nan 0.000 0.506 25 Q N 1.379 121.179 119.800 0.001 0.000 2.226 25 Q HA 0.659 4.999 4.340 0.000 0.000 0.256 25 Q C -0.583 175.409 176.000 -0.012 0.000 0.962 25 Q CA -0.711 55.095 55.803 0.005 0.000 0.887 25 Q CB 1.964 30.701 28.738 -0.003 0.000 1.282 25 Q HN 0.802 nan 8.270 nan 0.000 0.449 26 S N -0.289 115.406 115.700 -0.009 0.000 2.599 26 S HA 0.681 5.151 4.470 0.000 0.000 0.287 26 S C -0.513 173.919 174.600 -0.281 0.000 1.105 26 S CA -0.702 57.421 58.200 -0.128 0.000 0.899 26 S CB 1.857 64.997 63.200 -0.099 0.000 1.100 26 S HN 0.391 nan 8.310 nan 0.000 0.482 27 T N 2.738 117.026 114.554 -0.442 0.000 2.859 27 T HA 0.620 4.970 4.350 0.000 0.000 0.281 27 T C -0.933 173.359 174.700 -0.679 0.000 1.005 27 T CA -0.492 61.378 62.100 -0.384 0.000 1.025 27 T CB 0.486 69.243 68.868 -0.184 0.000 0.977 27 T HN 0.701 nan 8.240 nan 0.000 0.458 28 H N 0.838 119.897 119.070 -0.018 0.000 2.961 28 H HA 0.339 4.895 4.556 -0.000 0.000 0.371 28 H C -0.435 174.883 175.328 -0.017 0.000 1.190 28 H CA -0.867 55.170 56.048 -0.019 0.000 1.138 28 H CB 1.413 31.165 29.762 -0.016 0.000 1.816 28 H HN 0.370 nan 8.280 nan 0.000 0.551 29 L N 2.427 123.710 121.223 0.100 0.000 2.540 29 L HA -0.013 4.327 4.340 0.000 0.000 0.276 29 L C 1.255 178.161 176.870 0.060 0.000 1.212 29 L CA 0.095 54.969 54.840 0.056 0.000 0.893 29 L CB 0.260 42.338 42.059 0.032 0.000 1.138 29 L HN 0.738 nan 8.230 nan 0.000 0.491 30 T N 0.277 114.851 114.554 0.034 0.000 2.855 30 T HA -0.009 4.341 4.350 0.000 0.000 0.322 30 T C 1.063 175.768 174.700 0.008 0.000 1.088 30 T CA -0.647 61.463 62.100 0.018 0.000 1.104 30 T CB 0.908 69.781 68.868 0.009 0.000 0.996 30 T HN 0.508 nan 8.240 nan 0.000 0.549 31 L N 0.798 122.021 121.223 0.000 0.000 2.043 31 L HA -0.044 4.296 4.340 0.000 0.000 0.212 31 L C 2.627 179.496 176.870 -0.002 0.000 1.075 31 L CA 2.209 57.048 54.840 -0.002 0.000 0.752 31 L CB -1.236 40.819 42.059 -0.006 0.000 0.891 31 L HN 0.952 nan 8.230 nan 0.000 0.432 32 E N -0.188 120.011 120.200 -0.003 0.000 2.070 32 E HA -0.224 4.126 4.350 0.000 0.000 0.197 32 E C 2.087 178.682 176.600 -0.008 0.000 1.004 32 E CA 1.779 58.176 56.400 -0.005 0.000 0.805 32 E CB -0.438 29.258 29.700 -0.006 0.000 0.744 32 E HN 0.589 nan 8.360 nan 0.000 0.451 33 A N 0.477 123.292 122.820 -0.007 0.000 1.898 33 A HA 0.041 4.361 4.320 0.000 0.000 0.216 33 A C 2.422 180.001 177.584 -0.008 0.000 1.181 33 A CA 1.911 53.941 52.037 -0.012 0.000 0.620 33 A CB -0.938 18.056 19.000 -0.010 0.000 0.819 33 A HN 0.376 nan 8.150 nan 0.000 0.442 34 A N -0.727 122.093 122.820 -0.001 0.000 1.902 34 A HA -0.074 4.246 4.320 0.000 0.000 0.217 34 A C 2.295 179.879 177.584 -0.000 0.000 1.181 34 A CA 2.285 54.322 52.037 0.001 0.000 0.623 34 A CB -1.229 17.773 19.000 0.004 0.000 0.818 34 A HN 0.442 nan 8.150 nan 0.000 0.443 35 T N -0.348 114.205 114.554 -0.001 0.000 2.777 35 T HA -0.132 4.218 4.350 0.000 0.000 0.266 35 T C 1.960 176.659 174.700 -0.001 0.000 1.040 35 T CA 1.612 63.712 62.100 0.000 0.000 1.141 35 T CB -0.179 68.690 68.868 0.001 0.000 0.868 35 T HN 0.591 nan 8.240 nan 0.000 0.444 36 K N 1.219 121.616 120.400 -0.006 0.000 2.032 36 K HA -0.091 4.229 4.320 0.000 0.000 0.209 36 K C 2.494 179.090 176.600 -0.006 0.000 1.048 36 K CA 1.383 57.663 56.287 -0.010 0.000 0.927 36 K CB -0.375 32.112 32.500 -0.021 0.000 0.712 36 K HN 0.288 nan 8.250 nan 0.000 0.441 37 A N 0.767 123.583 122.820 -0.006 0.000 1.873 37 A HA -0.077 4.243 4.320 0.000 0.000 0.215 37 A C 2.330 179.920 177.584 0.010 0.000 1.186 37 A CA 1.835 53.873 52.037 0.002 0.000 0.616 37 A CB -0.913 18.088 19.000 0.002 0.000 0.823 37 A HN 0.483 nan 8.150 nan 0.000 0.442 38 A N -0.080 122.744 122.820 0.007 0.000 1.908 38 A HA -0.189 4.131 4.320 0.000 0.000 0.218 38 A C 2.248 179.838 177.584 0.010 0.000 1.181 38 A CA 1.624 53.666 52.037 0.009 0.000 0.627 38 A CB -0.468 18.534 19.000 0.004 0.000 0.818 38 A HN 0.559 nan 8.150 nan 0.000 0.445 39 R N -0.691 119.813 120.500 0.007 0.000 2.115 39 R HA 0.033 4.373 4.340 0.000 0.000 0.226 39 R C 2.384 178.687 176.300 0.004 0.000 1.100 39 R CA 0.953 57.056 56.100 0.005 0.000 0.980 39 R CB -0.367 29.935 30.300 0.004 0.000 0.875 39 R HN 0.511 nan 8.270 nan 0.000 0.445 40 A N 1.315 124.140 122.820 0.009 0.000 1.930 40 A HA -0.030 4.290 4.320 0.000 0.000 0.217 40 A C 2.348 179.945 177.584 0.022 0.000 1.175 40 A CA 1.429 53.475 52.037 0.015 0.000 0.627 40 A CB -0.438 18.574 19.000 0.020 0.000 0.815 40 A HN 0.354 nan 8.150 nan 0.000 0.443 41 A N -0.449 122.389 122.820 0.029 0.000 1.902 41 A HA 0.005 4.325 4.320 0.000 0.000 0.217 41 A C 2.214 179.794 177.584 -0.007 0.000 1.181 41 A CA 1.760 53.826 52.037 0.048 0.000 0.623 41 A CB -0.884 18.152 19.000 0.060 0.000 0.818 41 A HN 0.358 nan 8.150 nan 0.000 0.443 42 V N 0.205 120.108 119.914 -0.019 0.000 2.295 42 V HA -0.274 3.846 4.120 0.000 0.000 0.246 42 V C 2.566 178.609 176.094 -0.085 0.000 1.049 42 V CA 2.315 64.585 62.300 -0.050 0.000 1.024 42 V CB -0.714 31.100 31.823 -0.015 0.000 0.648 42 V HN 0.816 nan 8.190 nan 0.000 0.447 43 E N 0.389 120.559 120.200 -0.050 0.000 2.110 43 E HA -0.215 4.135 4.350 0.000 0.000 0.193 43 E C 2.188 178.745 176.600 -0.072 0.000 0.988 43 E CA 1.303 57.675 56.400 -0.046 0.000 0.804 43 E CB -0.191 29.499 29.700 -0.016 0.000 0.745 43 E HN 0.556 nan 8.360 nan 0.000 0.458 44 A N 1.297 124.076 122.820 -0.068 0.000 1.902 44 A HA -0.094 4.226 4.320 0.000 0.000 0.217 44 A C 2.406 179.792 177.584 -0.330 0.000 1.181 44 A CA 1.860 53.861 52.037 -0.061 0.000 0.623 44 A CB -0.748 18.310 19.000 0.098 0.000 0.818 44 A HN 0.428 nan 8.150 nan 0.000 0.443 45 A N -0.736 121.690 122.820 -0.656 0.000 1.929 45 A HA -0.082 4.238 4.320 0.000 0.000 0.216 45 A C 1.914 179.200 177.584 -0.497 0.000 1.176 45 A CA 1.481 52.835 52.037 -1.138 0.000 0.628 45 A CB -0.366 18.088 19.000 -0.909 0.000 0.816 45 A HN 0.426 nan 8.150 nan 0.000 0.444 46 E N 0.054 120.093 120.200 -0.268 0.000 2.204 46 E HA -0.152 4.198 4.350 0.000 0.000 0.194 46 E C 1.786 178.321 176.600 -0.108 0.000 0.989 46 E CA 0.938 57.255 56.400 -0.139 0.000 0.824 46 E CB -0.215 29.449 29.700 -0.061 0.000 0.756 46 E HN 0.634 nan 8.360 nan 0.000 0.477 47 K N 0.519 120.855 120.400 -0.106 0.000 2.209 47 K HA -0.125 4.195 4.320 0.000 0.000 0.204 47 K C 0.670 177.246 176.600 -0.041 0.000 1.048 47 K CA 1.077 57.333 56.287 -0.052 0.000 0.940 47 K CB 0.220 32.706 32.500 -0.023 0.000 0.729 47 K HN -0.042 nan 8.250 nan 0.000 0.451 48 D N -1.093 119.265 120.400 -0.070 0.000 2.363 48 D HA 0.106 4.746 4.640 0.000 0.000 0.214 48 D C 0.464 176.723 176.300 -0.067 0.000 1.093 48 D CA 0.478 54.465 54.000 -0.021 0.000 0.837 48 D CB 0.911 41.762 40.800 0.086 0.000 0.948 48 D HN 0.307 nan 8.370 nan 0.000 0.507 49 G N 1.350 110.079 108.800 -0.119 0.000 2.160 49 G HA2 -0.320 3.640 3.960 0.000 0.000 0.244 49 G HA3 -0.320 3.640 3.960 0.000 0.000 0.244 49 G C 0.231 174.929 174.900 -0.336 0.000 1.022 49 G CA -0.270 44.728 45.100 -0.171 0.000 0.741 49 G HN 0.188 nan 8.290 nan 0.000 0.508 50 R N 0.160 120.464 120.500 -0.327 0.000 2.514 50 R HA 0.621 4.961 4.340 0.000 0.000 0.301 50 R C -0.422 175.693 176.300 -0.308 0.000 0.962 50 R CA -0.693 55.214 56.100 -0.322 0.000 0.882 50 R CB 0.717 30.924 30.300 -0.155 0.000 1.143 50 R HN 0.342 nan 8.270 nan 0.000 0.452 51 H N 2.977 122.034 119.070 -0.021 0.000 2.641 51 H HA 0.325 4.881 4.556 -0.000 0.000 0.295 51 H C -0.262 175.070 175.328 0.006 0.000 1.070 51 H CA -0.578 55.462 56.048 -0.014 0.000 1.257 51 H CB 0.522 30.284 29.762 0.001 0.000 1.393 51 H HN 0.350 nan 8.280 nan 0.000 0.464 52 V N 0.573 120.551 119.914 0.106 0.000 3.046 52 V HA 0.701 4.821 4.120 0.000 0.000 0.316 52 V C 0.240 176.383 176.094 0.082 0.000 1.104 52 V CA -0.890 61.460 62.300 0.083 0.000 1.006 52 V CB 2.305 34.163 31.823 0.059 0.000 1.058 52 V HN 0.527 nan 8.190 nan 0.000 0.440 53 S N 1.165 116.915 115.700 0.084 0.000 2.525 53 S HA 0.820 5.290 4.470 0.000 0.000 0.290 53 S C -0.473 174.145 174.600 0.029 0.000 1.152 53 S CA -0.516 57.729 58.200 0.074 0.000 1.072 53 S CB 1.561 64.826 63.200 0.108 0.000 1.027 53 S HN 0.808 nan 8.310 nan 0.000 0.500 54 V N 1.670 121.587 119.914 0.004 0.000 2.680 54 V HA 0.894 5.014 4.120 0.000 0.000 0.309 54 V C -0.213 175.842 176.094 -0.066 0.000 1.052 54 V CA -0.734 61.558 62.300 -0.013 0.000 0.908 54 V CB 1.607 33.436 31.823 0.009 0.000 1.001 54 V HN 0.981 nan 8.190 nan 0.000 0.431 55 A N 3.462 126.241 122.820 -0.068 0.000 2.414 55 A HA 0.898 5.218 4.320 0.000 0.000 0.306 55 A C -1.180 176.382 177.584 -0.037 0.000 1.054 55 A CA -0.586 51.399 52.037 -0.087 0.000 0.724 55 A CB 1.998 20.913 19.000 -0.142 0.000 1.267 55 A HN 0.694 nan 8.150 nan 0.000 0.418 56 V N 2.154 122.052 119.914 -0.026 0.000 2.417 56 V HA 0.541 4.661 4.120 0.000 0.000 0.291 56 V C -0.450 175.645 176.094 0.001 0.000 1.024 56 V CA -0.514 61.781 62.300 -0.007 0.000 0.861 56 V CB 1.339 33.160 31.823 -0.002 0.000 0.985 56 V HN 0.647 nan 8.190 nan 0.000 0.436 57 V N 3.842 123.764 119.914 0.013 0.000 2.487 57 V HA 0.360 4.480 4.120 0.000 0.000 0.298 57 V C 0.073 176.180 176.094 0.021 0.000 1.028 57 V CA -0.621 61.700 62.300 0.034 0.000 0.860 57 V CB 1.815 33.687 31.823 0.082 0.000 0.991 57 V HN 0.926 nan 8.190 nan 0.000 0.427 58 D N 2.668 123.088 120.400 0.033 0.000 2.362 58 D HA 0.014 4.654 4.640 0.000 0.000 0.238 58 D C 1.173 177.476 176.300 0.005 0.000 1.212 58 D CA -0.282 53.745 54.000 0.044 0.000 0.902 58 D CB 1.075 41.919 40.800 0.072 0.000 1.180 58 D HN 0.566 nan 8.370 nan 0.000 0.445 59 R N 1.527 122.026 120.500 -0.001 0.000 2.237 59 R HA -0.147 4.193 4.340 0.000 0.000 0.219 59 R C 1.015 177.276 176.300 -0.065 0.000 1.080 59 R CA 1.318 57.373 56.100 -0.076 0.000 0.995 59 R CB -0.324 29.925 30.300 -0.085 0.000 0.875 59 R HN 0.385 nan 8.270 nan 0.000 0.462 60 N N -0.602 118.109 118.700 0.019 0.000 2.362 60 N HA 0.064 4.804 4.740 0.000 0.000 0.211 60 N C 0.005 175.542 175.510 0.045 0.000 1.170 60 N CA 0.344 53.413 53.050 0.031 0.000 0.828 60 N CB 0.020 38.552 38.487 0.074 0.000 1.034 60 N HN 0.197 nan 8.380 nan 0.000 0.475 61 G N 0.711 109.546 108.800 0.059 0.000 2.690 61 G HA2 0.013 3.973 3.960 0.000 0.000 0.294 61 G HA3 0.013 3.973 3.960 0.000 0.000 0.294 61 G C -0.187 174.807 174.900 0.156 0.000 0.793 61 G CA -0.609 44.550 45.100 0.098 0.000 1.818 61 G HN 0.239 nan 8.290 nan 0.000 0.515 62 N N 1.385 120.132 118.700 0.079 0.000 2.458 62 N HA 0.027 4.767 4.740 0.000 0.000 0.258 62 N C 0.699 176.239 175.510 0.050 0.000 1.219 62 N CA 0.423 53.504 53.050 0.051 0.000 0.902 62 N CB 0.634 39.129 38.487 0.014 0.000 1.076 62 N HN 0.284 nan 8.380 nan 0.000 0.455 63 T N 2.458 117.035 114.554 0.038 0.000 2.853 63 T HA 0.121 4.471 4.350 0.000 0.000 0.298 63 T C 1.742 176.446 174.700 0.008 0.000 0.978 63 T CA -0.114 61.997 62.100 0.018 0.000 1.152 63 T CB 0.415 69.282 68.868 -0.002 0.000 0.914 63 T HN 0.303 nan 8.240 nan 0.000 0.539 64 L N 2.679 123.904 121.223 0.004 0.000 2.388 64 L HA 0.310 4.650 4.340 0.000 0.000 0.209 64 L C 0.237 177.108 176.870 0.000 0.000 1.061 64 L CA 0.103 54.943 54.840 -0.001 0.000 0.834 64 L CB 0.185 42.244 42.059 0.000 0.000 1.029 64 L HN 0.358 nan 8.230 nan 0.000 0.473 65 V N -0.000 119.912 119.914 -0.004 0.000 2.733 65 V HA 0.400 4.519 4.120 0.000 0.000 0.306 65 V C -0.494 175.587 176.094 -0.021 0.000 1.084 65 V CA -0.575 61.724 62.300 -0.002 0.000 0.905 65 V CB 1.979 33.802 31.823 -0.000 0.000 1.010 65 V HN 0.295 nan 8.190 nan 0.000 0.424 66 T N 3.032 117.582 114.554 -0.006 0.000 2.863 66 T HA 0.865 5.215 4.350 0.000 0.000 0.285 66 T C -0.998 173.733 174.700 0.052 0.000 1.009 66 T CA -0.683 61.395 62.100 -0.036 0.000 0.989 66 T CB 1.556 70.367 68.868 -0.095 0.000 1.004 66 T HN 0.396 nan 8.240 nan 0.000 0.455 67 L N 2.433 123.683 121.223 0.046 0.000 2.376 67 L HA 0.576 4.916 4.340 0.000 0.000 0.275 67 L C 0.154 177.107 176.870 0.138 0.000 0.987 67 L CA -1.019 53.876 54.840 0.091 0.000 0.828 67 L CB 2.218 44.306 42.059 0.048 0.000 1.249 67 L HN 0.646 nan 8.230 nan 0.000 0.409 68 R N 2.053 122.671 120.500 0.197 0.000 2.198 68 R HA 0.477 4.817 4.340 0.000 0.000 0.339 68 R C 0.165 176.519 176.300 0.089 0.000 1.020 68 R CA -0.369 55.846 56.100 0.193 0.000 0.864 68 R CB 1.220 31.631 30.300 0.185 0.000 1.105 68 R HN 0.815 nan 8.270 nan 0.000 0.463 69 G N 2.937 111.783 108.800 0.078 0.000 2.491 69 G HA2 -0.011 3.949 3.960 0.000 0.000 0.242 69 G HA3 -0.011 3.949 3.960 0.000 0.000 0.242 69 G C -0.528 174.371 174.900 -0.001 0.000 1.266 69 G CA -0.560 44.568 45.100 0.047 0.000 0.844 69 G HN 0.666 nan 8.290 nan 0.000 0.571 70 D N 0.532 120.903 120.400 -0.048 0.000 2.434 70 D HA 0.298 4.938 4.640 0.000 0.000 0.252 70 D C 1.443 177.545 176.300 -0.330 0.000 1.185 70 D CA 1.549 55.463 54.000 -0.143 0.000 0.886 70 D CB 0.844 41.561 40.800 -0.139 0.000 1.148 70 D HN 0.848 nan 8.370 nan 0.000 0.483 71 G N 1.707 110.360 108.800 -0.246 0.000 2.162 71 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 71 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 71 G C 0.562 175.418 174.900 -0.074 0.000 0.976 71 G CA 0.228 45.169 45.100 -0.264 0.000 0.655 71 G HN 0.866 nan 8.290 nan 0.000 0.533 72 A N 0.369 123.192 122.820 0.004 0.000 2.498 72 A HA 0.633 4.953 4.320 0.000 0.000 0.239 72 A C 1.348 178.970 177.584 0.064 0.000 1.068 72 A CA 0.897 52.987 52.037 0.089 0.000 0.766 72 A CB 0.277 19.335 19.000 0.096 0.000 1.003 72 A HN 1.865 nan 8.150 nan 0.000 0.497 73 G N 1.953 110.800 108.800 0.077 0.000 2.484 73 G HA2 0.367 4.327 3.960 0.000 0.000 0.235 73 G HA3 0.367 4.327 3.960 0.000 0.000 0.235 73 G C -1.030 173.906 174.900 0.060 0.000 1.282 73 G CA -0.436 44.701 45.100 0.061 0.000 0.857 73 G HN 0.566 nan 8.290 nan 0.000 0.571 74 P HA -0.147 nan 4.420 nan 0.000 0.221 74 P C 1.574 178.912 177.300 0.062 0.000 1.150 74 P CA 0.965 64.087 63.100 0.037 0.000 0.800 74 P CB 0.241 31.950 31.700 0.016 0.000 0.787 75 Q N 1.269 121.107 119.800 0.064 0.000 2.297 75 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 75 Q C 1.748 177.806 176.000 0.095 0.000 0.962 75 Q CA 2.007 57.853 55.803 0.072 0.000 0.879 75 Q CB -1.191 27.581 28.738 0.056 0.000 0.947 75 Q HN 0.335 nan 8.270 nan 0.000 0.462 76 S N -0.797 114.967 115.700 0.106 0.000 2.436 76 S HA -0.117 4.353 4.470 0.000 0.000 0.228 76 S C 1.877 176.549 174.600 0.120 0.000 1.014 76 S CA 0.429 58.691 58.200 0.102 0.000 0.950 76 S CB -0.802 62.458 63.200 0.099 0.000 0.784 76 S HN 0.473 nan 8.310 nan 0.000 0.504 77 Y N 2.191 122.507 120.300 0.026 0.000 2.070 77 Y HA -0.121 4.429 4.550 -0.000 0.000 0.280 77 Y C 2.587 178.500 175.900 0.021 0.000 1.148 77 Y CA 2.199 60.311 58.100 0.021 0.000 1.125 77 Y CB -0.362 38.106 38.460 0.014 0.000 0.975 77 Y HN 0.276 nan 8.280 nan 0.000 0.492 78 E N -0.943 119.359 120.200 0.169 0.000 2.106 78 E HA -0.206 4.144 4.350 0.000 0.000 0.192 78 E C 2.405 179.013 176.600 0.014 0.000 0.984 78 E CA 0.991 57.430 56.400 0.065 0.000 0.806 78 E CB -0.213 29.551 29.700 0.106 0.000 0.750 78 E HN 0.402 nan 8.360 nan 0.000 0.458 79 S N 0.336 116.059 115.700 0.039 0.000 2.359 79 S HA -0.222 4.248 4.470 0.000 0.000 0.224 79 S C 2.098 176.707 174.600 0.014 0.000 1.035 79 S CA 1.388 59.609 58.200 0.035 0.000 1.018 79 S CB -0.172 63.058 63.200 0.050 0.000 0.876 79 S HN 0.354 nan 8.310 nan 0.000 0.448 80 A N 0.836 123.650 122.820 -0.010 0.000 1.940 80 A HA -0.115 4.205 4.320 0.000 0.000 0.219 80 A C 2.053 179.608 177.584 -0.048 0.000 1.176 80 A CA 1.739 53.758 52.037 -0.029 0.000 0.631 80 A CB -0.797 18.171 19.000 -0.055 0.000 0.814 80 A HN 0.717 nan 8.150 nan 0.000 0.446 81 E N -0.658 119.485 120.200 -0.095 0.000 2.051 81 E HA -0.192 4.158 4.350 0.000 0.000 0.192 81 E C 2.360 178.967 176.600 0.012 0.000 0.991 81 E CA 1.189 57.542 56.400 -0.078 0.000 0.799 81 E CB -0.110 29.513 29.700 -0.128 0.000 0.748 81 E HN 0.560 nan 8.360 nan 0.000 0.449 82 R N 0.401 120.912 120.500 0.019 0.000 2.119 82 R HA -0.025 4.315 4.340 0.000 0.000 0.222 82 R C 2.268 178.639 176.300 0.119 0.000 1.088 82 R CA 0.713 56.855 56.100 0.070 0.000 0.984 82 R CB 0.002 30.328 30.300 0.043 0.000 0.884 82 R HN 0.030 nan 8.270 nan 0.000 0.447 83 K N 0.649 121.087 120.400 0.064 0.000 2.057 83 K HA -0.055 4.265 4.320 0.000 0.000 0.206 83 K C 2.194 178.819 176.600 0.042 0.000 1.050 83 K CA 1.324 57.636 56.287 0.041 0.000 0.935 83 K CB -0.128 32.386 32.500 0.024 0.000 0.715 83 K HN 0.104 nan 8.250 nan 0.000 0.439 84 A N 1.235 124.084 122.820 0.047 0.000 1.877 84 A HA -0.195 4.125 4.320 0.000 0.000 0.216 84 A C 2.015 179.633 177.584 0.056 0.000 1.186 84 A CA 1.274 53.334 52.037 0.037 0.000 0.620 84 A CB -0.762 18.255 19.000 0.027 0.000 0.822 84 A HN 0.351 nan 8.150 nan 0.000 0.443 85 F N 1.230 121.155 119.950 -0.043 0.000 2.095 85 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 85 F C 2.544 178.307 175.800 -0.061 0.000 1.104 85 F CA 2.379 60.348 58.000 -0.052 0.000 1.232 85 F CB -0.469 38.506 39.000 -0.041 0.000 0.987 85 F HN 0.217 nan 8.300 nan 0.000 0.475 86 T N 0.489 115.109 114.554 0.109 0.000 2.746 86 T HA -0.154 4.196 4.350 0.000 0.000 0.267 86 T C 2.187 176.892 174.700 0.008 0.000 1.039 86 T CA 1.288 63.420 62.100 0.053 0.000 1.142 86 T CB -0.816 68.040 68.868 -0.020 0.000 0.866 86 T HN 0.381 nan 8.240 nan 0.000 0.444 87 A N 0.762 123.567 122.820 -0.025 0.000 1.883 87 A HA -0.056 4.264 4.320 0.000 0.000 0.217 87 A C 2.524 180.079 177.584 -0.048 0.000 1.186 87 A CA 1.543 53.571 52.037 -0.016 0.000 0.624 87 A CB -1.132 17.856 19.000 -0.019 0.000 0.822 87 A HN 0.354 nan 8.150 nan 0.000 0.444 88 V N -0.358 119.478 119.914 -0.130 0.000 2.970 88 V HA -0.088 4.032 4.120 0.000 0.000 0.260 88 V C 2.361 178.283 176.094 -0.287 0.000 1.100 88 V CA 2.164 64.360 62.300 -0.172 0.000 1.122 88 V CB -0.297 31.424 31.823 -0.171 0.000 0.721 88 V HN 0.527 nan 8.190 nan 0.000 0.483 89 S N -0.999 114.439 115.700 -0.437 0.000 2.406 89 S HA -0.047 4.423 4.470 0.000 0.000 0.228 89 S C 1.133 175.317 174.600 -0.693 0.000 1.020 89 S CA 1.051 58.803 58.200 -0.747 0.000 0.965 89 S CB -0.167 62.319 63.200 -1.191 0.000 0.798 89 S HN 0.843 nan 8.310 nan 0.000 0.488 90 W N 0.861 122.076 121.300 -0.143 0.000 2.518 90 W HA 0.395 5.055 4.660 -0.000 0.000 0.352 90 W C 0.341 176.816 176.519 -0.073 0.000 0.952 90 W CA -0.574 56.719 57.345 -0.086 0.000 1.624 90 W CB -0.613 28.808 29.460 -0.066 0.000 1.135 90 W HN 0.220 nan 8.180 nan 0.000 0.540 91 N N 1.855 120.594 118.700 0.064 0.000 2.714 91 N HA -0.172 4.568 4.740 0.000 0.000 0.253 91 N C -0.897 174.642 175.510 0.050 0.000 1.024 91 N CA 1.328 54.395 53.050 0.028 0.000 0.726 91 N CB -0.983 37.510 38.487 0.010 0.000 0.908 91 N HN 0.138 nan 8.380 nan 0.000 0.542 92 A N -0.213 122.640 122.820 0.056 0.000 2.589 92 A HA 0.687 5.007 4.320 0.000 0.000 0.296 92 A C -2.905 174.688 177.584 0.016 0.000 1.062 92 A CA -1.156 50.903 52.037 0.036 0.000 0.686 92 A CB 1.396 20.423 19.000 0.045 0.000 1.282 92 A HN 0.084 nan 8.150 nan 0.000 0.404 93 P HA 0.088 nan 4.420 nan 0.000 0.265 93 P C 1.227 178.514 177.300 -0.021 0.000 1.187 93 P CA 0.737 63.832 63.100 -0.009 0.000 0.766 93 P CB 0.572 32.267 31.700 -0.009 0.000 0.820 94 T N -1.193 113.342 114.554 -0.031 0.000 2.867 94 T HA -0.165 4.185 4.350 0.000 0.000 0.268 94 T C 1.783 176.469 174.700 -0.022 0.000 1.057 94 T CA 1.488 63.553 62.100 -0.058 0.000 1.136 94 T CB -1.112 67.720 68.868 -0.059 0.000 0.874 94 T HN 0.444 nan 8.240 nan 0.000 0.466 95 S N 1.884 117.578 115.700 -0.009 0.000 2.383 95 S HA -0.227 4.243 4.470 0.000 0.000 0.229 95 S C 2.084 176.686 174.600 0.003 0.000 1.030 95 S CA 1.415 59.616 58.200 0.001 0.000 1.002 95 S CB -0.638 62.557 63.200 -0.008 0.000 0.829 95 S HN 0.737 nan 8.310 nan 0.000 0.467 96 E N 1.048 121.245 120.200 -0.004 0.000 2.072 96 E HA -0.029 4.321 4.350 0.000 0.000 0.190 96 E C 2.066 178.665 176.600 -0.001 0.000 0.982 96 E CA 0.942 57.339 56.400 -0.004 0.000 0.803 96 E CB -0.225 29.471 29.700 -0.007 0.000 0.755 96 E HN 0.607 nan 8.360 nan 0.000 0.453 97 L N 0.399 121.616 121.223 -0.011 0.000 2.141 97 L HA -0.083 4.257 4.340 0.000 0.000 0.209 97 L C 2.604 179.571 176.870 0.162 0.000 1.094 97 L CA 0.842 55.679 54.840 -0.006 0.000 0.763 97 L CB -0.360 41.596 42.059 -0.172 0.000 0.908 97 L HN 0.216 nan 8.230 nan 0.000 0.437 98 A N 0.095 123.007 122.820 0.153 0.000 2.019 98 A HA -0.195 4.125 4.320 0.000 0.000 0.219 98 A C 2.225 179.852 177.584 0.071 0.000 1.164 98 A CA 1.383 53.531 52.037 0.185 0.000 0.644 98 A CB -0.303 18.769 19.000 0.121 0.000 0.805 98 A HN 0.338 nan 8.150 nan 0.000 0.449 99 K N -0.551 119.870 120.400 0.035 0.000 2.362 99 K HA -0.039 4.281 4.320 0.000 0.000 0.200 99 K C 1.811 178.399 176.600 -0.020 0.000 1.046 99 K CA 0.755 57.043 56.287 0.001 0.000 0.952 99 K CB -0.090 32.408 32.500 -0.003 0.000 0.753 99 K HN 0.419 nan 8.250 nan 0.000 0.466 100 R N 0.594 121.080 120.500 -0.023 0.000 2.276 100 R HA 0.051 4.391 4.340 0.000 0.000 0.203 100 R C 1.884 178.119 176.300 -0.108 0.000 1.017 100 R CA 0.429 56.490 56.100 -0.065 0.000 1.010 100 R CB -0.079 30.171 30.300 -0.083 0.000 0.900 100 R HN 0.162 nan 8.270 nan 0.000 0.469 101 L N -0.137 121.014 121.223 -0.121 0.000 2.395 101 L HA -0.012 4.328 4.340 0.000 0.000 0.218 101 L C 2.487 179.289 176.870 -0.114 0.000 1.130 101 L CA 0.428 55.163 54.840 -0.175 0.000 0.826 101 L CB -0.436 41.504 42.059 -0.198 0.000 0.941 101 L HN 0.191 nan 8.230 nan 0.000 0.451 102 A N 0.029 122.803 122.820 -0.076 0.000 1.865 102 A HA -0.220 4.100 4.320 0.000 0.000 0.217 102 A C 2.281 179.831 177.584 -0.057 0.000 1.191 102 A CA 1.468 53.471 52.037 -0.056 0.000 0.623 102 A CB -0.276 18.700 19.000 -0.040 0.000 0.826 102 A HN 0.409 nan 8.150 nan 0.000 0.444 103 Q N -1.135 118.630 119.800 -0.059 0.000 2.163 103 Q HA 0.185 4.525 4.340 0.000 0.000 0.198 103 Q C 0.797 176.759 176.000 -0.064 0.000 0.954 103 Q CA 1.148 56.919 55.803 -0.053 0.000 0.851 103 Q CB -0.124 28.587 28.738 -0.045 0.000 0.928 103 Q HN 0.565 nan 8.270 nan 0.000 0.459 104 A N 2.383 125.149 122.820 -0.090 0.000 2.978 104 A HA 0.333 4.653 4.320 0.000 0.000 0.341 104 A C -1.928 175.564 177.584 -0.153 0.000 1.105 104 A CA -1.211 50.763 52.037 -0.106 0.000 0.819 104 A CB 0.577 19.513 19.000 -0.106 0.000 1.080 104 A HN -0.062 nan 8.150 nan 0.000 0.476 105 P HA -0.104 nan 4.420 nan 0.000 0.226 105 P C 1.178 178.371 177.300 -0.178 0.000 1.153 105 P CA 1.611 64.621 63.100 -0.151 0.000 0.777 105 P CB -0.075 31.567 31.700 -0.098 0.000 0.794 106 T N -3.999 110.467 114.554 -0.146 0.000 3.107 106 T HA 0.164 4.514 4.350 0.000 0.000 0.249 106 T C 1.781 176.392 174.700 -0.148 0.000 1.096 106 T CA -0.120 61.908 62.100 -0.119 0.000 1.012 106 T CB -0.995 67.836 68.868 -0.060 0.000 0.977 106 T HN -0.027 nan 8.240 nan 0.000 0.527 107 L N 1.128 122.197 121.223 -0.258 0.000 2.127 107 L HA -0.124 4.216 4.340 0.000 0.000 0.211 107 L C 2.621 179.230 176.870 -0.436 0.000 1.089 107 L CA 1.741 56.380 54.840 -0.334 0.000 0.757 107 L CB -0.446 41.282 42.059 -0.552 0.000 0.899 107 L HN 0.471 nan 8.230 nan 0.000 0.434 108 K N -1.551 118.496 120.400 -0.589 0.000 2.525 108 K HA -0.057 4.263 4.320 0.000 0.000 0.192 108 K C 0.821 177.408 176.600 -0.022 0.000 1.029 108 K CA 0.862 56.927 56.287 -0.369 0.000 1.029 108 K CB -0.027 32.269 32.500 -0.340 0.000 0.814 108 K HN 0.154 nan 8.250 nan 0.000 0.503 109 D N 1.033 121.420 120.400 -0.021 0.000 2.339 109 D HA 0.095 4.735 4.640 0.000 0.000 0.217 109 D C 0.161 176.521 176.300 0.099 0.000 1.050 109 D CA 0.110 54.133 54.000 0.037 0.000 0.856 109 D CB 0.142 40.947 40.800 0.009 0.000 0.922 109 D HN 0.275 nan 8.370 nan 0.000 0.518 110 I N 2.912 123.586 120.570 0.173 0.000 2.587 110 I HA 0.032 4.202 4.170 0.000 0.000 0.284 110 I C -2.039 174.222 176.117 0.240 0.000 1.134 110 I CA -1.494 59.954 61.300 0.247 0.000 1.410 110 I CB 0.307 38.557 38.000 0.417 0.000 1.392 110 I HN -0.353 nan 8.210 nan 0.000 0.545 111 P HA 0.033 nan 4.420 nan 0.000 0.264 111 P C 0.825 178.171 177.300 0.076 0.000 1.183 111 P CA 0.597 63.752 63.100 0.093 0.000 0.763 111 P CB 0.637 32.367 31.700 0.051 0.000 0.807 112 G N 1.288 110.081 108.800 -0.011 0.000 2.194 112 G HA2 -0.197 3.763 3.960 0.000 0.000 0.236 112 G HA3 -0.197 3.763 3.960 0.000 0.000 0.236 112 G C 0.285 175.174 174.900 -0.018 0.000 0.987 112 G CA 0.243 45.211 45.100 -0.221 0.000 0.635 112 G HN 0.834 nan 8.290 nan 0.000 0.520 113 T N -1.411 113.276 114.554 0.222 0.000 2.928 113 T HA 0.747 5.097 4.350 0.000 0.000 0.284 113 T C -0.541 174.317 174.700 0.263 0.000 1.008 113 T CA -0.576 61.733 62.100 0.350 0.000 1.057 113 T CB 2.537 71.751 68.868 0.578 0.000 1.018 113 T HN 1.183 nan 8.240 nan 0.000 0.493 114 L N 2.296 123.631 121.223 0.187 0.000 2.457 114 L HA 0.515 4.855 4.340 0.000 0.000 0.266 114 L C -1.519 175.416 176.870 0.108 0.000 0.979 114 L CA -0.996 53.950 54.840 0.177 0.000 0.857 114 L CB 0.917 43.041 42.059 0.108 0.000 1.213 114 L HN 0.737 nan 8.230 nan 0.000 0.418 115 F N 6.590 126.576 119.950 0.060 0.000 2.626 115 F HA 0.528 5.055 4.527 0.000 0.000 0.353 115 F C -0.211 175.598 175.800 0.015 0.000 1.230 115 F CA -0.179 57.836 58.000 0.025 0.000 1.298 115 F CB 0.325 39.314 39.000 -0.018 0.000 1.670 115 F HN 0.372 nan 8.300 nan 0.000 0.633 116 L N 1.276 122.557 121.223 0.097 0.000 2.526 116 L HA 0.777 5.117 4.340 0.000 0.000 0.263 116 L C -0.511 176.379 176.870 0.033 0.000 0.943 116 L CA -0.848 54.035 54.840 0.071 0.000 0.859 116 L CB 1.435 43.538 42.059 0.074 0.000 1.313 116 L HN 0.200 nan 8.230 nan 0.000 0.406 117 A N 2.709 125.543 122.820 0.024 0.000 2.531 117 A HA 0.517 4.837 4.320 0.000 0.000 0.236 117 A C 1.190 178.778 177.584 0.006 0.000 1.062 117 A CA 0.947 52.988 52.037 0.006 0.000 0.760 117 A CB -0.299 18.700 19.000 -0.003 0.000 0.995 117 A HN 2.061 nan 8.150 nan 0.000 0.501 118 G N 0.819 109.619 108.800 -0.001 0.000 2.672 118 G HA2 0.234 4.194 3.960 0.000 0.000 0.197 118 G HA3 0.234 4.194 3.960 0.000 0.000 0.197 118 G C 0.467 175.374 174.900 0.012 0.000 0.995 118 G CA 0.200 45.306 45.100 0.009 0.000 0.754 118 G HN 1.790 nan 8.290 nan 0.000 0.505 119 G N -0.314 108.488 108.800 0.002 0.000 2.415 119 G HA2 0.637 4.597 3.960 0.000 0.000 0.327 119 G HA3 0.637 4.597 3.960 0.000 0.000 0.327 119 G C -0.899 173.998 174.900 -0.005 0.000 1.182 119 G CA 0.344 45.445 45.100 0.001 0.000 0.924 119 G HN 0.604 nan 8.290 nan 0.000 0.470 120 T N 3.177 117.730 114.554 -0.001 0.000 2.952 120 T HA 0.660 5.010 4.350 0.000 0.000 0.305 120 T C -2.758 171.939 174.700 -0.004 0.000 1.064 120 T CA -1.226 60.873 62.100 -0.002 0.000 1.008 120 T CB 2.420 71.289 68.868 0.001 0.000 1.078 120 T HN 0.370 nan 8.240 nan 0.000 0.459 121 P HA 0.467 nan 4.420 nan 0.000 0.277 121 P C -1.116 176.179 177.300 -0.010 0.000 1.240 121 P CA -0.413 62.678 63.100 -0.014 0.000 0.798 121 P CB 0.969 32.661 31.700 -0.013 0.000 0.979 122 V N 1.662 121.567 119.914 -0.015 0.000 2.540 122 V HA 0.485 4.605 4.120 0.000 0.000 0.302 122 V C 0.623 176.705 176.094 -0.020 0.000 1.035 122 V CA -0.411 61.883 62.300 -0.011 0.000 0.873 122 V CB 1.634 33.453 31.823 -0.007 0.000 0.992 122 V HN 0.773 nan 8.190 nan 0.000 0.428 123 T N 1.205 115.750 114.554 -0.016 0.000 2.940 123 T HA 0.897 5.247 4.350 0.000 0.000 0.288 123 T C -0.402 174.284 174.700 -0.024 0.000 1.033 123 T CA -0.643 61.443 62.100 -0.024 0.000 1.033 123 T CB 2.085 70.942 68.868 -0.018 0.000 1.079 123 T HN 1.146 nan 8.240 nan 0.000 0.496 124 A N 1.762 124.562 122.820 -0.034 0.000 2.359 124 A HA 0.682 5.002 4.320 0.000 0.000 0.303 124 A C 0.173 177.738 177.584 -0.032 0.000 1.066 124 A CA -1.091 50.927 52.037 -0.032 0.000 0.730 124 A CB 0.522 19.497 19.000 -0.041 0.000 1.211 124 A HN 0.953 nan 8.150 nan 0.000 0.439 125 K N 1.466 121.853 120.400 -0.022 0.000 3.071 125 K HA -0.268 4.052 4.320 0.000 0.000 0.262 125 K C 1.134 177.721 176.600 -0.020 0.000 0.977 125 K CA 1.144 57.419 56.287 -0.019 0.000 0.721 125 K CB -1.645 30.842 32.500 -0.022 0.000 1.293 125 K HN 2.302 nan 8.250 nan 0.000 0.475 126 G N -1.471 107.318 108.800 -0.018 0.000 2.253 126 G HA2 -0.340 3.620 3.960 0.000 0.000 0.251 126 G HA3 -0.340 3.620 3.960 0.000 0.000 0.251 126 G C 0.223 175.111 174.900 -0.022 0.000 0.998 126 G CA 0.246 45.336 45.100 -0.016 0.000 0.621 126 G HN 0.921 nan 8.290 nan 0.000 0.524 127 A N 1.804 124.605 122.820 -0.032 0.000 2.310 127 A HA 0.755 5.075 4.320 0.000 0.000 0.299 127 A C -1.890 175.663 177.584 -0.052 0.000 1.147 127 A CA -1.090 50.922 52.037 -0.043 0.000 0.818 127 A CB 0.957 19.925 19.000 -0.052 0.000 1.096 127 A HN 0.230 nan 8.150 nan 0.000 0.495 128 P HA 0.195 nan 4.420 nan 0.000 0.276 128 P C 0.584 177.836 177.300 -0.079 0.000 1.235 128 P CA 0.039 63.101 63.100 -0.062 0.000 0.772 128 P CB 1.214 32.871 31.700 -0.071 0.000 0.871 129 V N 0.044 119.918 119.914 -0.066 0.000 3.539 129 V HA 0.672 4.792 4.120 0.000 0.000 0.262 129 V C 0.453 176.530 176.094 -0.028 0.000 1.381 129 V CA 0.475 62.733 62.300 -0.069 0.000 1.060 129 V CB -0.148 31.631 31.823 -0.074 0.000 0.842 129 V HN 0.632 nan 8.190 nan 0.000 0.445 130 A N -0.399 122.403 122.820 -0.029 0.000 2.606 130 A HA 0.890 5.210 4.320 0.000 0.000 0.293 130 A C -0.275 177.291 177.584 -0.030 0.000 1.082 130 A CA -0.072 51.955 52.037 -0.018 0.000 0.685 130 A CB 1.259 20.260 19.000 0.001 0.000 1.284 130 A HN 1.013 nan 8.150 nan 0.000 0.408 131 G N -0.031 108.752 108.800 -0.028 0.000 2.452 131 G HA2 0.604 4.564 3.960 0.000 0.000 0.324 131 G HA3 0.604 4.564 3.960 0.000 0.000 0.324 131 G C -0.863 174.034 174.900 -0.006 0.000 1.214 131 G CA -0.545 44.542 45.100 -0.022 0.000 0.947 131 G HN 0.662 nan 8.290 nan 0.000 0.478 132 I N 1.716 122.285 120.570 -0.001 0.000 2.339 132 I HA 0.451 4.621 4.170 0.000 0.000 0.290 132 I C 0.666 176.789 176.117 0.010 0.000 0.994 132 I CA -0.661 60.643 61.300 0.006 0.000 1.191 132 I CB 1.895 39.903 38.000 0.013 0.000 1.343 132 I HN 0.510 nan 8.210 nan 0.000 0.458 133 G N 5.686 114.490 108.800 0.007 0.000 2.416 133 G HA2 0.625 4.585 3.960 0.000 0.000 0.324 133 G HA3 0.625 4.585 3.960 0.000 0.000 0.324 133 G C -0.965 173.945 174.900 0.016 0.000 1.194 133 G CA -0.342 44.764 45.100 0.010 0.000 0.922 133 G HN 0.345 nan 8.290 nan 0.000 0.467 134 V N 1.020 120.956 119.914 0.037 0.000 2.588 134 V HA 0.821 4.941 4.120 0.000 0.000 0.304 134 V C 0.080 176.212 176.094 0.065 0.000 1.042 134 V CA -0.715 61.623 62.300 0.062 0.000 0.877 134 V CB 1.472 33.365 31.823 0.115 0.000 0.996 134 V HN 1.163 nan 8.190 nan 0.000 0.425 135 A N 2.720 125.580 122.820 0.066 0.000 2.393 135 A HA 0.890 5.210 4.320 0.000 0.000 0.306 135 A C 0.544 178.180 177.584 0.087 0.000 1.050 135 A CA 0.049 52.128 52.037 0.070 0.000 0.724 135 A CB 1.817 20.851 19.000 0.056 0.000 1.248 135 A HN 1.941 nan 8.150 nan 0.000 0.424 136 G N -0.330 108.524 108.800 0.091 0.000 2.234 136 G HA2 0.383 4.343 3.960 0.000 0.000 0.153 136 G HA3 0.383 4.343 3.960 0.000 0.000 0.153 136 G C 0.456 175.412 174.900 0.095 0.000 1.013 136 G CA 0.266 45.419 45.100 0.089 0.000 0.712 136 G HN 1.948 nan 8.290 nan 0.000 0.491 137 A N 0.497 123.388 122.820 0.117 0.000 2.280 137 A HA 0.786 5.106 4.320 0.000 0.000 0.268 137 A C -0.116 177.517 177.584 0.082 0.000 1.111 137 A CA -0.270 51.845 52.037 0.131 0.000 0.814 137 A CB 0.339 19.491 19.000 0.252 0.000 1.093 137 A HN 0.019 nan 8.150 nan 0.000 0.498 138 P HA -0.083 nan 4.420 nan 0.000 0.216 138 P C 0.404 177.721 177.300 0.030 0.000 1.150 138 P CA 1.968 65.092 63.100 0.041 0.000 0.843 138 P CB 0.045 31.765 31.700 0.034 0.000 0.787 139 S N -3.752 111.962 115.700 0.023 0.000 2.595 139 S HA 0.589 5.059 4.470 0.000 0.000 0.281 139 S C 1.262 175.864 174.600 0.004 0.000 1.117 139 S CA -0.270 57.935 58.200 0.009 0.000 0.873 139 S CB 1.387 64.582 63.200 -0.008 0.000 1.108 139 S HN 0.046 nan 8.310 nan 0.000 0.477 140 G N 0.636 109.439 108.800 0.005 0.000 2.432 140 G HA2 -0.102 3.858 3.960 0.000 0.000 0.219 140 G HA3 -0.102 3.858 3.960 0.000 0.000 0.219 140 G C 0.712 175.595 174.900 -0.028 0.000 1.135 140 G CA 0.800 45.901 45.100 0.002 0.000 0.767 140 G HN 0.758 nan 8.290 nan 0.000 0.550 141 D N 0.342 120.718 120.400 -0.040 0.000 2.178 141 D HA -0.045 4.595 4.640 0.000 0.000 0.201 141 D C 2.531 178.750 176.300 -0.134 0.000 0.980 141 D CA 0.471 54.430 54.000 -0.067 0.000 0.842 141 D CB -0.032 40.736 40.800 -0.054 0.000 0.948 141 D HN 0.315 nan 8.370 nan 0.000 0.472 142 L N 0.479 121.606 121.223 -0.160 0.000 2.127 142 L HA -0.084 4.256 4.340 0.000 0.000 0.203 142 L C 1.965 178.541 176.870 -0.490 0.000 1.080 142 L CA 0.590 55.221 54.840 -0.348 0.000 0.768 142 L CB -0.155 41.770 42.059 -0.224 0.000 0.924 142 L HN -0.134 nan 8.230 nan 0.000 0.444 143 D N 0.376 120.695 120.400 -0.134 0.000 2.154 143 D HA -0.301 4.339 4.640 0.000 0.000 0.190 143 D C 1.955 178.232 176.300 -0.038 0.000 1.003 143 D CA 1.722 55.734 54.000 0.019 0.000 0.849 143 D CB -0.001 40.828 40.800 0.049 0.000 0.942 143 D HN 0.376 nan 8.370 nan 0.000 0.446 144 E N 0.065 120.214 120.200 -0.085 0.000 2.152 144 E HA -0.145 4.205 4.350 0.000 0.000 0.192 144 E C 2.067 178.614 176.600 -0.087 0.000 0.983 144 E CA 0.363 56.728 56.400 -0.057 0.000 0.818 144 E CB 0.104 29.775 29.700 -0.048 0.000 0.758 144 E HN 0.266 nan 8.360 nan 0.000 0.467 145 Q N -0.402 119.278 119.800 -0.200 0.000 2.096 145 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 145 Q C 1.502 177.432 176.000 -0.118 0.000 0.982 145 Q CA 1.587 57.260 55.803 -0.216 0.000 0.850 145 Q CB -0.094 28.427 28.738 -0.360 0.000 0.901 145 Q HN 0.365 nan 8.270 nan 0.000 0.422 146 Y N -0.178 120.125 120.300 0.006 0.000 2.293 146 Y HA -0.013 4.537 4.550 0.000 0.000 0.291 146 Y C 2.381 178.286 175.900 0.008 0.000 1.137 146 Y CA 0.677 58.781 58.100 0.007 0.000 1.202 146 Y CB -1.016 37.449 38.460 0.007 0.000 0.990 146 Y HN 0.255 nan 8.280 nan 0.000 0.537 147 A N 0.543 123.441 122.820 0.130 0.000 1.877 147 A HA -0.203 4.117 4.320 0.000 0.000 0.216 147 A C 2.368 179.983 177.584 0.052 0.000 1.186 147 A CA 1.634 53.715 52.037 0.074 0.000 0.620 147 A CB -0.594 18.431 19.000 0.042 0.000 0.822 147 A HN 0.372 nan 8.150 nan 0.000 0.443 148 R N -0.676 119.845 120.500 0.035 0.000 2.105 148 R HA -0.113 4.227 4.340 0.000 0.000 0.239 148 R C 2.406 178.734 176.300 0.047 0.000 1.135 148 R CA 1.224 57.341 56.100 0.028 0.000 0.967 148 R CB -0.440 29.865 30.300 0.009 0.000 0.861 148 R HN 0.526 nan 8.270 nan 0.000 0.442 149 A N 0.494 123.356 122.820 0.069 0.000 2.015 149 A HA -0.040 4.280 4.320 0.000 0.000 0.219 149 A C 2.294 179.921 177.584 0.071 0.000 1.163 149 A CA 1.542 53.627 52.037 0.081 0.000 0.646 149 A CB -0.759 18.311 19.000 0.118 0.000 0.806 149 A HN 0.467 nan 8.150 nan 0.000 0.448 150 G N -0.336 108.506 108.800 0.068 0.000 2.421 150 G HA2 0.019 3.979 3.960 0.000 0.000 0.216 150 G HA3 0.019 3.979 3.960 0.000 0.000 0.216 150 G C 1.687 176.608 174.900 0.034 0.000 1.171 150 G CA 1.204 46.332 45.100 0.047 0.000 0.775 150 G HN 0.770 nan 8.290 nan 0.000 0.543 151 A N 0.790 123.631 122.820 0.036 0.000 2.067 151 A HA 0.417 4.737 4.320 0.000 0.000 0.219 151 A C 2.634 180.243 177.584 0.041 0.000 1.158 151 A CA 1.839 53.894 52.037 0.029 0.000 0.661 151 A CB -0.403 18.612 19.000 0.025 0.000 0.801 151 A HN 0.692 nan 8.150 nan 0.000 0.452 152 A N -0.106 122.750 122.820 0.059 0.000 2.067 152 A HA 0.135 4.455 4.320 0.000 0.000 0.217 152 A C 2.017 179.691 177.584 0.149 0.000 1.156 152 A CA 1.365 53.460 52.037 0.098 0.000 0.683 152 A CB -0.766 18.286 19.000 0.087 0.000 0.808 152 A HN 1.084 nan 8.150 nan 0.000 0.455 153 V N -2.262 117.692 119.914 0.068 0.000 3.461 153 V HA 0.263 4.383 4.120 0.000 0.000 0.267 153 V C 0.721 176.703 176.094 -0.188 0.000 1.186 153 V CA 0.133 62.422 62.300 -0.019 0.000 1.154 153 V CB -1.180 30.634 31.823 -0.015 0.000 0.802 153 V HN 0.314 nan 8.190 nan 0.000 0.474 154 L N 0.440 121.609 121.223 -0.090 0.000 2.416 154 L HA 0.649 4.989 4.340 0.000 0.000 0.262 154 L C 1.971 178.811 176.870 -0.049 0.000 1.093 154 L CA 0.048 54.826 54.840 -0.103 0.000 0.801 154 L CB 0.464 42.501 42.059 -0.037 0.000 1.191 154 L HN 0.212 nan 8.230 nan 0.000 0.459 155 G N -0.453 108.324 108.800 -0.038 0.000 2.771 155 G HA2 -0.143 3.817 3.960 0.000 0.000 0.214 155 G HA3 -0.143 3.817 3.960 0.000 0.000 0.214 155 G C 0.346 175.050 174.900 -0.327 0.000 1.331 155 G CA 0.608 45.643 45.100 -0.109 0.000 0.812 155 G HN 0.671 nan 8.290 nan 0.000 0.628 156 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