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_D 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 0.001 0.000 1.235 16 V CB 0.000 31.823 31.823 0.001 0.000 1.184 17 A N 3.272 126.092 122.820 0.001 0.000 2.318 17 A HA 1.001 5.321 4.320 -0.000 0.000 0.324 17 A C 0.151 177.735 177.584 0.001 0.000 1.170 17 A CA -0.025 52.013 52.037 0.001 0.000 0.810 17 A CB 1.652 20.653 19.000 0.001 0.000 1.198 17 A HN 1.838 nan 8.150 nan 0.000 0.484 18 A N 2.778 125.599 122.820 0.002 0.000 2.290 18 A HA 0.709 5.029 4.320 -0.000 0.000 0.310 18 A C 0.500 178.086 177.584 0.002 0.000 1.202 18 A CA -0.656 51.382 52.037 0.002 0.000 0.837 18 A CB 0.398 19.399 19.000 0.002 0.000 1.139 18 A HN 0.976 nan 8.150 nan 0.000 0.509 19 R N 1.437 121.938 120.500 0.002 0.000 3.024 19 R HA 0.698 5.038 4.340 -0.000 0.000 0.224 19 R C 1.242 177.543 176.300 0.002 0.000 1.490 19 R CA -0.311 55.791 56.100 0.002 0.000 1.057 19 R CB 0.143 30.444 30.300 0.001 0.000 1.723 19 R HN 0.494 nan 8.270 nan 0.000 0.520 20 G N -0.872 107.929 108.800 0.002 0.000 2.421 20 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.217 20 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.217 20 G C 0.907 175.808 174.900 0.002 0.000 1.143 20 G CA 0.476 45.577 45.100 0.002 0.000 0.784 20 G HN 0.629 nan 8.290 nan 0.000 0.541 21 G N 0.205 109.006 108.800 0.001 0.000 3.192 21 G HA2 0.205 4.165 3.960 -0.000 0.000 0.239 21 G HA3 0.205 4.165 3.960 -0.000 0.000 0.239 21 G C 1.047 175.948 174.900 0.001 0.000 1.084 21 G CA 0.539 45.640 45.100 0.001 0.000 0.784 21 G HN 0.547 nan 8.290 nan 0.000 0.540 22 E N 0.680 120.881 120.200 0.001 0.000 2.465 22 E HA 0.190 4.540 4.350 -0.000 0.000 0.195 22 E C 0.051 176.652 176.600 0.003 0.000 1.028 22 E CA -0.411 55.990 56.400 0.002 0.000 0.899 22 E CB -0.033 29.668 29.700 0.002 0.000 1.032 22 E HN 0.279 nan 8.360 nan 0.000 0.468 23 L N 0.674 121.899 121.223 0.003 0.000 2.379 23 L HA 0.511 4.851 4.340 -0.000 0.000 0.269 23 L C 0.282 177.154 176.870 0.003 0.000 1.084 23 L CA -0.647 54.195 54.840 0.004 0.000 0.802 23 L CB 1.672 43.734 42.059 0.005 0.000 1.175 23 L HN -0.092 nan 8.230 nan 0.000 0.448 24 T N -0.051 114.506 114.554 0.005 0.000 2.864 24 T HA 0.377 4.727 4.350 -0.000 0.000 0.299 24 T C -1.098 173.607 174.700 0.008 0.000 1.166 24 T CA -0.637 61.465 62.100 0.003 0.000 1.007 24 T CB 1.844 70.711 68.868 -0.001 0.000 1.219 24 T HN 0.538 nan 8.240 nan 0.000 0.506 25 Q N 1.241 121.043 119.800 0.004 0.000 2.215 25 Q HA 0.668 5.008 4.340 -0.000 0.000 0.256 25 Q C -0.706 175.292 176.000 -0.004 0.000 0.972 25 Q CA -0.799 55.010 55.803 0.009 0.000 0.889 25 Q CB 1.949 30.690 28.738 0.005 0.000 1.281 25 Q HN 0.809 nan 8.270 nan 0.000 0.456 26 S N -0.547 115.155 115.700 0.003 0.000 2.546 26 S HA 0.593 5.063 4.470 -0.000 0.000 0.274 26 S C -0.581 173.915 174.600 -0.173 0.000 1.121 26 S CA -0.716 57.428 58.200 -0.094 0.000 0.887 26 S CB 1.773 64.910 63.200 -0.106 0.000 1.094 26 S HN 0.381 nan 8.310 nan 0.000 0.474 27 T N 3.436 117.820 114.554 -0.283 0.000 2.882 27 T HA 0.552 4.902 4.350 -0.000 0.000 0.287 27 T C -0.678 173.731 174.700 -0.484 0.000 0.992 27 T CA -0.374 61.588 62.100 -0.231 0.000 1.076 27 T CB 0.302 69.096 68.868 -0.122 0.000 0.961 27 T HN 0.684 nan 8.240 nan 0.000 0.490 28 H N 0.734 119.796 119.070 -0.014 0.000 2.928 28 H HA 0.378 4.934 4.556 -0.000 0.000 0.371 28 H C -0.226 175.096 175.328 -0.011 0.000 1.186 28 H CA -0.874 55.166 56.048 -0.014 0.000 1.134 28 H CB 1.444 31.198 29.762 -0.013 0.000 1.824 28 H HN 0.345 nan 8.280 nan 0.000 0.554 29 L N 2.009 123.300 121.223 0.113 0.000 2.485 29 L HA 0.004 4.344 4.340 -0.000 0.000 0.275 29 L C 1.306 178.218 176.870 0.070 0.000 1.207 29 L CA 0.115 54.997 54.840 0.070 0.000 0.855 29 L CB 0.352 42.438 42.059 0.046 0.000 1.114 29 L HN 0.721 nan 8.230 nan 0.000 0.485 30 T N -0.124 114.454 114.554 0.040 0.000 2.813 30 T HA 0.100 4.450 4.350 -0.000 0.000 0.297 30 T C 0.969 175.676 174.700 0.012 0.000 1.036 30 T CA -0.740 61.372 62.100 0.020 0.000 1.044 30 T CB 1.124 70.000 68.868 0.012 0.000 0.993 30 T HN 0.492 nan 8.240 nan 0.000 0.535 31 L N 0.854 122.078 121.223 0.002 0.000 2.042 31 L HA -0.012 4.328 4.340 -0.000 0.000 0.210 31 L C 2.682 179.553 176.870 0.002 0.000 1.076 31 L CA 2.415 57.255 54.840 0.001 0.000 0.749 31 L CB -1.234 40.823 42.059 -0.004 0.000 0.893 31 L HN 1.006 nan 8.230 nan 0.000 0.432 32 E N -0.231 119.969 120.200 0.001 0.000 2.070 32 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 32 E C 2.046 178.645 176.600 -0.001 0.000 1.004 32 E CA 1.857 58.256 56.400 -0.001 0.000 0.805 32 E CB -0.395 29.303 29.700 -0.003 0.000 0.744 32 E HN 0.570 nan 8.360 nan 0.000 0.451 33 A N 0.873 123.694 122.820 0.002 0.000 1.858 33 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 33 A C 2.508 180.096 177.584 0.005 0.000 1.190 33 A CA 2.113 54.151 52.037 0.002 0.000 0.617 33 A CB -1.189 17.816 19.000 0.008 0.000 0.827 33 A HN 0.454 nan 8.150 nan 0.000 0.443 34 A N -0.926 121.900 122.820 0.009 0.000 1.933 34 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 34 A C 2.298 179.886 177.584 0.008 0.000 1.175 34 A CA 2.340 54.383 52.037 0.010 0.000 0.628 34 A CB -1.263 17.744 19.000 0.012 0.000 0.814 34 A HN 0.458 nan 8.150 nan 0.000 0.444 35 T N -0.344 114.214 114.554 0.006 0.000 2.737 35 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 35 T C 1.983 176.685 174.700 0.004 0.000 1.038 35 T CA 1.611 63.714 62.100 0.005 0.000 1.144 35 T CB -0.190 68.680 68.868 0.004 0.000 0.866 35 T HN 0.610 nan 8.240 nan 0.000 0.434 36 K N 1.207 121.607 120.400 0.001 0.000 2.032 36 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 36 K C 2.546 179.148 176.600 0.002 0.000 1.048 36 K CA 1.326 57.612 56.287 -0.003 0.000 0.927 36 K CB -0.399 32.094 32.500 -0.010 0.000 0.712 36 K HN 0.269 nan 8.250 nan 0.000 0.441 37 A N 1.001 123.825 122.820 0.006 0.000 1.883 37 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 37 A C 2.345 179.939 177.584 0.016 0.000 1.186 37 A CA 2.168 54.213 52.037 0.013 0.000 0.624 37 A CB -0.944 18.065 19.000 0.016 0.000 0.822 37 A HN 0.524 nan 8.150 nan 0.000 0.444 38 A N -0.467 122.360 122.820 0.012 0.000 1.898 38 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 38 A C 2.242 179.832 177.584 0.010 0.000 1.181 38 A CA 1.397 53.441 52.037 0.012 0.000 0.620 38 A CB -0.425 18.580 19.000 0.008 0.000 0.819 38 A HN 0.552 nan 8.150 nan 0.000 0.442 39 R N -0.493 120.011 120.500 0.007 0.000 2.115 39 R HA 0.003 4.343 4.340 -0.000 0.000 0.230 39 R C 2.402 178.701 176.300 -0.002 0.000 1.111 39 R CA 0.987 57.088 56.100 0.003 0.000 0.976 39 R CB -0.404 29.898 30.300 0.002 0.000 0.870 39 R HN 0.502 nan 8.270 nan 0.000 0.445 40 A N 1.489 124.312 122.820 0.004 0.000 1.933 40 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 40 A C 2.385 179.974 177.584 0.009 0.000 1.175 40 A CA 1.596 53.637 52.037 0.007 0.000 0.628 40 A CB -0.517 18.493 19.000 0.017 0.000 0.814 40 A HN 0.369 nan 8.150 nan 0.000 0.444 41 A N -0.467 122.364 122.820 0.019 0.000 1.877 41 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 41 A C 2.237 179.801 177.584 -0.033 0.000 1.186 41 A CA 1.800 53.857 52.037 0.033 0.000 0.620 41 A CB -1.010 18.021 19.000 0.052 0.000 0.822 41 A HN 0.380 nan 8.150 nan 0.000 0.443 42 V N 0.349 120.241 119.914 -0.038 0.000 2.255 42 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 42 V C 2.597 178.624 176.094 -0.113 0.000 1.051 42 V CA 2.485 64.743 62.300 -0.071 0.000 1.018 42 V CB -0.847 30.961 31.823 -0.025 0.000 0.641 42 V HN 0.835 nan 8.190 nan 0.000 0.445 43 E N 0.456 120.614 120.200 -0.069 0.000 2.097 43 E HA -0.293 4.057 4.350 -0.000 0.000 0.196 43 E C 2.159 178.695 176.600 -0.106 0.000 1.000 43 E CA 1.752 58.113 56.400 -0.066 0.000 0.804 43 E CB -0.284 29.398 29.700 -0.030 0.000 0.740 43 E HN 0.561 nan 8.360 nan 0.000 0.454 44 A N 1.038 123.792 122.820 -0.110 0.000 1.933 44 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 44 A C 2.387 179.712 177.584 -0.432 0.000 1.175 44 A CA 1.883 53.855 52.037 -0.108 0.000 0.628 44 A CB -0.711 18.334 19.000 0.074 0.000 0.814 44 A HN 0.457 nan 8.150 nan 0.000 0.444 45 A N -0.537 121.803 122.820 -0.800 0.000 1.897 45 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 45 A C 1.892 179.149 177.584 -0.546 0.000 1.181 45 A CA 1.431 52.724 52.037 -1.241 0.000 0.620 45 A CB -0.365 18.062 19.000 -0.956 0.000 0.821 45 A HN 0.418 nan 8.150 nan 0.000 0.443 46 E N 0.253 120.259 120.200 -0.325 0.000 2.268 46 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 46 E C 1.704 178.215 176.600 -0.149 0.000 0.995 46 E CA 0.620 56.899 56.400 -0.201 0.000 0.836 46 E CB -0.228 29.415 29.700 -0.094 0.000 0.763 46 E HN 0.524 nan 8.360 nan 0.000 0.491 47 K N 0.664 120.982 120.400 -0.136 0.000 2.209 47 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 47 K C 0.712 177.279 176.600 -0.056 0.000 1.048 47 K CA 0.900 57.145 56.287 -0.071 0.000 0.940 47 K CB 0.133 32.608 32.500 -0.042 0.000 0.729 47 K HN 0.012 nan 8.250 nan 0.000 0.451 48 D N -0.718 119.634 120.400 -0.080 0.000 2.340 48 D HA 0.071 4.711 4.640 -0.000 0.000 0.217 48 D C 0.627 176.883 176.300 -0.074 0.000 1.081 48 D CA 0.353 54.337 54.000 -0.027 0.000 0.842 48 D CB 0.584 41.431 40.800 0.077 0.000 0.934 48 D HN 0.321 nan 8.370 nan 0.000 0.511 49 G N 1.388 110.103 108.800 -0.142 0.000 2.221 49 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.265 49 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.265 49 G C 0.296 174.952 174.900 -0.407 0.000 1.041 49 G CA -0.046 44.923 45.100 -0.218 0.000 0.807 49 G HN 0.197 nan 8.290 nan 0.000 0.502 50 R N 0.071 120.328 120.500 -0.404 0.000 2.540 50 R HA 0.676 5.016 4.340 -0.000 0.000 0.287 50 R C -0.193 175.800 176.300 -0.511 0.000 0.980 50 R CA -0.540 55.333 56.100 -0.378 0.000 0.966 50 R CB 0.751 30.971 30.300 -0.134 0.000 1.106 50 R HN 0.388 nan 8.270 nan 0.000 0.480 51 H N 2.263 121.324 119.070 -0.015 0.000 2.762 51 H HA 0.358 4.914 4.556 -0.000 0.000 0.310 51 H C -0.602 174.732 175.328 0.010 0.000 1.004 51 H CA -0.643 55.397 56.048 -0.013 0.000 1.267 51 H CB 0.860 30.622 29.762 0.001 0.000 1.437 51 H HN 0.366 nan 8.280 nan 0.000 0.498 52 V N 0.445 120.417 119.914 0.096 0.000 3.074 52 V HA 0.711 4.831 4.120 -0.000 0.000 0.314 52 V C 0.228 176.371 176.094 0.083 0.000 1.117 52 V CA -0.875 61.474 62.300 0.082 0.000 1.014 52 V CB 2.201 34.061 31.823 0.062 0.000 1.057 52 V HN 0.543 nan 8.190 nan 0.000 0.438 53 S N 0.868 116.619 115.700 0.085 0.000 2.608 53 S HA 0.842 5.312 4.470 -0.000 0.000 0.291 53 S C -0.513 174.104 174.600 0.027 0.000 1.146 53 S CA -0.544 57.701 58.200 0.074 0.000 1.043 53 S CB 1.616 64.878 63.200 0.104 0.000 1.037 53 S HN 0.826 nan 8.310 nan 0.000 0.520 54 V N 1.399 121.313 119.914 -0.000 0.000 2.709 54 V HA 0.827 4.947 4.120 -0.000 0.000 0.308 54 V C -0.338 175.718 176.094 -0.064 0.000 1.062 54 V CA -0.720 61.571 62.300 -0.015 0.000 0.901 54 V CB 1.614 33.442 31.823 0.008 0.000 1.003 54 V HN 0.990 nan 8.190 nan 0.000 0.425 55 A N 3.769 126.549 122.820 -0.067 0.000 2.386 55 A HA 0.894 5.214 4.320 -0.000 0.000 0.311 55 A C -1.045 176.521 177.584 -0.030 0.000 1.068 55 A CA -0.606 51.384 52.037 -0.079 0.000 0.743 55 A CB 1.907 20.833 19.000 -0.122 0.000 1.258 55 A HN 0.701 nan 8.150 nan 0.000 0.429 56 V N 2.895 122.797 119.914 -0.019 0.000 2.347 56 V HA 0.407 4.527 4.120 -0.000 0.000 0.280 56 V C -0.300 175.798 176.094 0.007 0.000 1.021 56 V CA -0.444 61.855 62.300 -0.001 0.000 0.847 56 V CB 1.147 32.973 31.823 0.005 0.000 0.990 56 V HN 0.631 nan 8.190 nan 0.000 0.444 57 V N 4.060 123.985 119.914 0.017 0.000 2.435 57 V HA 0.324 4.444 4.120 -0.000 0.000 0.290 57 V C 0.149 176.257 176.094 0.024 0.000 1.030 57 V CA -0.557 61.767 62.300 0.039 0.000 0.881 57 V CB 1.936 33.813 31.823 0.090 0.000 0.983 57 V HN 0.954 nan 8.190 nan 0.000 0.445 58 D N 2.339 122.763 120.400 0.040 0.000 2.369 58 D HA 0.123 4.763 4.640 -0.000 0.000 0.241 58 D C 1.304 177.603 176.300 -0.002 0.000 1.271 58 D CA -0.252 53.778 54.000 0.051 0.000 0.942 58 D CB 0.725 41.587 40.800 0.103 0.000 1.129 58 D HN 0.494 nan 8.370 nan 0.000 0.476 59 R N 0.772 121.266 120.500 -0.010 0.000 2.189 59 R HA -0.068 4.272 4.340 -0.000 0.000 0.218 59 R C 0.807 177.061 176.300 -0.076 0.000 1.074 59 R CA 1.318 57.364 56.100 -0.090 0.000 0.991 59 R CB -0.527 29.703 30.300 -0.116 0.000 0.883 59 R HN 0.513 nan 8.270 nan 0.000 0.457 60 N N -0.544 118.168 118.700 0.019 0.000 2.421 60 N HA 0.060 4.800 4.740 -0.000 0.000 0.201 60 N C 0.092 175.627 175.510 0.043 0.000 1.198 60 N CA 0.467 53.538 53.050 0.035 0.000 0.838 60 N CB -0.234 38.313 38.487 0.099 0.000 1.011 60 N HN 0.190 nan 8.380 nan 0.000 0.463 61 G N 0.723 109.545 108.800 0.035 0.000 2.588 61 G HA2 0.000 3.960 3.960 -0.000 0.000 0.297 61 G HA3 0.000 3.960 3.960 -0.000 0.000 0.297 61 G C -0.144 174.851 174.900 0.157 0.000 0.874 61 G CA -0.601 44.548 45.100 0.081 0.000 1.607 61 G HN 0.222 nan 8.290 nan 0.000 0.486 62 N N 1.367 120.122 118.700 0.091 0.000 2.353 62 N HA -0.007 4.733 4.740 -0.000 0.000 0.248 62 N C 0.729 176.276 175.510 0.061 0.000 1.240 62 N CA 0.523 53.611 53.050 0.063 0.000 0.862 62 N CB 0.496 39.000 38.487 0.028 0.000 1.086 62 N HN 0.288 nan 8.380 nan 0.000 0.453 63 T N 2.455 117.037 114.554 0.046 0.000 2.834 63 T HA 0.136 4.486 4.350 -0.000 0.000 0.298 63 T C 1.705 176.414 174.700 0.016 0.000 0.966 63 T CA -0.155 61.960 62.100 0.026 0.000 1.141 63 T CB 0.477 69.348 68.868 0.005 0.000 0.905 63 T HN 0.294 nan 8.240 nan 0.000 0.535 64 L N 2.879 124.109 121.223 0.012 0.000 2.349 64 L HA 0.288 4.628 4.340 -0.000 0.000 0.200 64 L C 0.244 177.118 176.870 0.006 0.000 1.064 64 L CA 0.232 55.076 54.840 0.007 0.000 0.821 64 L CB 0.241 42.306 42.059 0.010 0.000 1.027 64 L HN 0.362 nan 8.230 nan 0.000 0.476 65 V N -0.183 119.732 119.914 0.003 0.000 2.709 65 V HA 0.427 4.547 4.120 -0.000 0.000 0.308 65 V C -0.438 175.648 176.094 -0.013 0.000 1.062 65 V CA -0.608 61.695 62.300 0.004 0.000 0.901 65 V CB 1.919 33.746 31.823 0.006 0.000 1.003 65 V HN 0.308 nan 8.190 nan 0.000 0.425 66 T N 2.563 117.118 114.554 0.002 0.000 2.863 66 T HA 0.863 5.213 4.350 -0.000 0.000 0.285 66 T C -1.017 173.719 174.700 0.060 0.000 1.009 66 T CA -0.693 61.392 62.100 -0.025 0.000 0.989 66 T CB 1.576 70.388 68.868 -0.093 0.000 1.004 66 T HN 0.393 nan 8.240 nan 0.000 0.455 67 L N 2.155 123.410 121.223 0.052 0.000 2.406 67 L HA 0.577 4.917 4.340 -0.000 0.000 0.272 67 L C 0.151 177.105 176.870 0.140 0.000 0.980 67 L CA -0.983 53.914 54.840 0.095 0.000 0.831 67 L CB 2.212 44.301 42.059 0.051 0.000 1.253 67 L HN 0.610 nan 8.230 nan 0.000 0.406 68 R N 1.894 122.511 120.500 0.194 0.000 2.198 68 R HA 0.463 4.803 4.340 -0.000 0.000 0.339 68 R C 0.174 176.533 176.300 0.098 0.000 1.020 68 R CA -0.394 55.821 56.100 0.192 0.000 0.864 68 R CB 1.285 31.697 30.300 0.186 0.000 1.105 68 R HN 0.829 nan 8.270 nan 0.000 0.463 69 G N 2.942 111.796 108.800 0.090 0.000 2.491 69 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.242 69 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.242 69 G C -0.493 174.429 174.900 0.036 0.000 1.266 69 G CA -0.533 44.609 45.100 0.071 0.000 0.844 69 G HN 0.655 nan 8.290 nan 0.000 0.571 70 D N 0.830 121.234 120.400 0.008 0.000 2.455 70 D HA 0.278 4.918 4.640 -0.000 0.000 0.265 70 D C 1.450 177.620 176.300 -0.216 0.000 1.284 70 D CA 1.751 55.706 54.000 -0.074 0.000 0.944 70 D CB 0.313 41.071 40.800 -0.071 0.000 1.121 70 D HN 0.902 nan 8.370 nan 0.000 0.525 71 G N 1.503 110.201 108.800 -0.170 0.000 2.157 71 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.239 71 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.239 71 G C 0.548 175.404 174.900 -0.073 0.000 0.982 71 G CA 0.023 44.993 45.100 -0.217 0.000 0.650 71 G HN 0.867 nan 8.290 nan 0.000 0.527 72 A N 0.583 123.412 122.820 0.015 0.000 2.540 72 A HA 0.599 4.919 4.320 -0.000 0.000 0.239 72 A C 1.413 179.030 177.584 0.055 0.000 1.061 72 A CA 1.036 53.121 52.037 0.080 0.000 0.758 72 A CB 0.169 19.227 19.000 0.097 0.000 0.991 72 A HN 1.923 nan 8.150 nan 0.000 0.502 73 G N 2.306 111.146 108.800 0.067 0.000 2.474 73 G HA2 0.337 4.297 3.960 -0.000 0.000 0.233 73 G HA3 0.337 4.297 3.960 -0.000 0.000 0.233 73 G C -0.945 173.989 174.900 0.057 0.000 1.278 73 G CA -0.287 44.846 45.100 0.054 0.000 0.861 73 G HN 0.591 nan 8.290 nan 0.000 0.567 74 P HA -0.135 nan 4.420 nan 0.000 0.223 74 P C 1.473 178.810 177.300 0.063 0.000 1.151 74 P CA 0.967 64.089 63.100 0.037 0.000 0.787 74 P CB 0.289 31.998 31.700 0.016 0.000 0.788 75 Q N 1.044 120.883 119.800 0.065 0.000 2.389 75 Q HA -0.037 4.303 4.340 -0.000 0.000 0.204 75 Q C 1.744 177.801 176.000 0.095 0.000 0.944 75 Q CA 1.711 57.557 55.803 0.072 0.000 0.908 75 Q CB -1.082 27.690 28.738 0.055 0.000 1.002 75 Q HN 0.309 nan 8.270 nan 0.000 0.493 76 S N -0.788 114.975 115.700 0.105 0.000 2.453 76 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 76 S C 1.824 176.494 174.600 0.117 0.000 1.005 76 S CA 0.384 58.645 58.200 0.101 0.000 0.949 76 S CB -0.712 62.547 63.200 0.099 0.000 0.774 76 S HN 0.474 nan 8.310 nan 0.000 0.510 77 Y N 2.021 122.336 120.300 0.026 0.000 2.109 77 Y HA -0.023 4.527 4.550 -0.000 0.000 0.285 77 Y C 2.600 178.512 175.900 0.020 0.000 1.131 77 Y CA 2.036 60.149 58.100 0.022 0.000 1.121 77 Y CB -0.294 38.175 38.460 0.014 0.000 0.987 77 Y HN 0.263 nan 8.280 nan 0.000 0.495 78 E N -0.937 119.359 120.200 0.160 0.000 2.150 78 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 78 E C 2.369 178.972 176.600 0.006 0.000 0.985 78 E CA 0.947 57.384 56.400 0.061 0.000 0.814 78 E CB -0.157 29.604 29.700 0.103 0.000 0.752 78 E HN 0.395 nan 8.360 nan 0.000 0.466 79 S N 0.277 115.995 115.700 0.030 0.000 2.356 79 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 79 S C 2.077 176.680 174.600 0.006 0.000 1.032 79 S CA 1.322 59.538 58.200 0.028 0.000 1.005 79 S CB -0.113 63.114 63.200 0.045 0.000 0.867 79 S HN 0.344 nan 8.310 nan 0.000 0.449 80 A N 0.933 123.741 122.820 -0.020 0.000 1.933 80 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 80 A C 2.016 179.567 177.584 -0.054 0.000 1.175 80 A CA 1.555 53.571 52.037 -0.035 0.000 0.628 80 A CB -0.737 18.230 19.000 -0.054 0.000 0.814 80 A HN 0.703 nan 8.150 nan 0.000 0.444 81 E N -0.507 119.629 120.200 -0.106 0.000 2.058 81 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 81 E C 2.346 178.950 176.600 0.006 0.000 0.997 81 E CA 1.370 57.721 56.400 -0.083 0.000 0.801 81 E CB -0.149 29.472 29.700 -0.132 0.000 0.746 81 E HN 0.553 nan 8.360 nan 0.000 0.450 82 R N 0.468 120.973 120.500 0.009 0.000 2.119 82 R HA -0.014 4.326 4.340 -0.000 0.000 0.222 82 R C 2.306 178.668 176.300 0.102 0.000 1.088 82 R CA 0.665 56.799 56.100 0.056 0.000 0.984 82 R CB -0.008 30.309 30.300 0.028 0.000 0.884 82 R HN 0.035 nan 8.270 nan 0.000 0.447 83 K N 0.661 121.092 120.400 0.053 0.000 2.057 83 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 83 K C 2.171 178.792 176.600 0.036 0.000 1.049 83 K CA 1.492 57.799 56.287 0.033 0.000 0.931 83 K CB -0.155 32.357 32.500 0.021 0.000 0.714 83 K HN 0.118 nan 8.250 nan 0.000 0.440 84 A N 1.125 123.971 122.820 0.043 0.000 1.902 84 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 84 A C 2.004 179.618 177.584 0.049 0.000 1.181 84 A CA 1.155 53.212 52.037 0.034 0.000 0.623 84 A CB -0.744 18.271 19.000 0.025 0.000 0.818 84 A HN 0.351 nan 8.150 nan 0.000 0.443 85 F N 1.351 121.270 119.950 -0.052 0.000 2.126 85 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 85 F C 2.433 178.184 175.800 -0.082 0.000 1.096 85 F CA 2.297 60.258 58.000 -0.065 0.000 1.255 85 F CB -0.268 38.700 39.000 -0.053 0.000 0.997 85 F HN 0.222 nan 8.300 nan 0.000 0.479 86 T N 0.095 114.691 114.554 0.070 0.000 2.896 86 T HA -0.016 4.334 4.350 -0.000 0.000 0.263 86 T C 2.197 176.889 174.700 -0.012 0.000 1.050 86 T CA 0.976 63.085 62.100 0.015 0.000 1.140 86 T CB -0.631 68.207 68.868 -0.052 0.000 0.877 86 T HN 0.341 nan 8.240 nan 0.000 0.457 87 A N 0.921 123.720 122.820 -0.035 0.000 1.902 87 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 87 A C 2.526 180.077 177.584 -0.054 0.000 1.181 87 A CA 1.291 53.315 52.037 -0.021 0.000 0.623 87 A CB -1.105 17.883 19.000 -0.020 0.000 0.818 87 A HN 0.333 nan 8.150 nan 0.000 0.443 88 V N -0.355 119.479 119.914 -0.134 0.000 2.667 88 V HA -0.134 3.986 4.120 -0.000 0.000 0.252 88 V C 2.516 178.441 176.094 -0.281 0.000 1.065 88 V CA 2.435 64.627 62.300 -0.180 0.000 1.083 88 V CB -0.312 31.395 31.823 -0.194 0.000 0.692 88 V HN 0.541 nan 8.190 nan 0.000 0.468 89 S N -1.156 114.282 115.700 -0.437 0.000 2.383 89 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 89 S C 1.169 175.370 174.600 -0.664 0.000 1.026 89 S CA 1.250 59.007 58.200 -0.738 0.000 0.981 89 S CB -0.198 62.285 63.200 -1.195 0.000 0.818 89 S HN 0.827 nan 8.310 nan 0.000 0.472 90 W N 1.043 122.261 121.300 -0.137 0.000 2.684 90 W HA 0.404 5.064 4.660 -0.000 0.000 0.381 90 W C 0.376 176.854 176.519 -0.068 0.000 0.975 90 W CA -0.623 56.674 57.345 -0.079 0.000 1.789 90 W CB -0.760 28.669 29.460 -0.051 0.000 1.161 90 W HN 0.243 nan 8.180 nan 0.000 0.564 91 N N 1.764 120.502 118.700 0.063 0.000 2.714 91 N HA -0.185 4.555 4.740 -0.000 0.000 0.252 91 N C -0.856 174.685 175.510 0.052 0.000 1.014 91 N CA 1.306 54.374 53.050 0.029 0.000 0.735 91 N CB -0.955 37.539 38.487 0.012 0.000 0.924 91 N HN 0.141 nan 8.380 nan 0.000 0.540 92 A N -0.482 122.375 122.820 0.062 0.000 2.604 92 A HA 0.711 5.031 4.320 -0.000 0.000 0.295 92 A C -2.917 174.682 177.584 0.024 0.000 1.067 92 A CA -1.203 50.861 52.037 0.044 0.000 0.683 92 A CB 1.447 20.480 19.000 0.056 0.000 1.281 92 A HN 0.077 nan 8.150 nan 0.000 0.407 93 P HA 0.116 nan 4.420 nan 0.000 0.265 93 P C 1.205 178.501 177.300 -0.006 0.000 1.193 93 P CA 0.595 63.695 63.100 -0.000 0.000 0.765 93 P CB 0.618 32.317 31.700 -0.002 0.000 0.823 94 T N -1.059 113.484 114.554 -0.018 0.000 2.881 94 T HA -0.171 4.179 4.350 -0.000 0.000 0.270 94 T C 1.747 176.448 174.700 0.001 0.000 1.068 94 T CA 1.520 63.597 62.100 -0.039 0.000 1.131 94 T CB -0.978 67.861 68.868 -0.049 0.000 0.871 94 T HN 0.435 nan 8.240 nan 0.000 0.479 95 S N 1.787 117.490 115.700 0.005 0.000 2.368 95 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 95 S C 2.116 176.726 174.600 0.017 0.000 1.030 95 S CA 1.261 59.468 58.200 0.013 0.000 0.999 95 S CB -0.667 62.533 63.200 -0.000 0.000 0.844 95 S HN 0.718 nan 8.310 nan 0.000 0.459 96 E N 1.132 121.337 120.200 0.009 0.000 2.077 96 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 96 E C 2.128 178.740 176.600 0.019 0.000 0.989 96 E CA 1.125 57.530 56.400 0.009 0.000 0.800 96 E CB -0.263 29.439 29.700 0.003 0.000 0.746 96 E HN 0.609 nan 8.360 nan 0.000 0.452 97 L N 0.421 121.659 121.223 0.024 0.000 2.131 97 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 97 L C 2.587 179.585 176.870 0.214 0.000 1.092 97 L CA 0.862 55.735 54.840 0.054 0.000 0.759 97 L CB -0.395 41.625 42.059 -0.065 0.000 0.903 97 L HN 0.226 nan 8.230 nan 0.000 0.435 98 A N -0.028 122.901 122.820 0.181 0.000 2.067 98 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 98 A C 2.160 179.778 177.584 0.056 0.000 1.158 98 A CA 1.239 53.383 52.037 0.179 0.000 0.661 98 A CB -0.233 18.841 19.000 0.124 0.000 0.801 98 A HN 0.340 nan 8.150 nan 0.000 0.452 99 K N -0.657 119.761 120.400 0.030 0.000 2.418 99 K HA 0.068 4.388 4.320 -0.000 0.000 0.195 99 K C 1.765 178.345 176.600 -0.033 0.000 1.035 99 K CA 0.294 56.577 56.287 -0.006 0.000 1.003 99 K CB 0.036 32.533 32.500 -0.005 0.000 0.793 99 K HN 0.371 nan 8.250 nan 0.000 0.494 100 R N 0.502 120.977 120.500 -0.042 0.000 2.235 100 R HA 0.045 4.385 4.340 -0.000 0.000 0.213 100 R C 1.710 177.929 176.300 -0.136 0.000 1.059 100 R CA 0.581 56.627 56.100 -0.089 0.000 0.997 100 R CB -0.075 30.157 30.300 -0.114 0.000 0.884 100 R HN 0.164 nan 8.270 nan 0.000 0.462 101 L N -0.184 120.949 121.223 -0.149 0.000 2.313 101 L HA -0.009 4.331 4.340 -0.000 0.000 0.214 101 L C 2.489 179.284 176.870 -0.125 0.000 1.119 101 L CA 0.473 55.196 54.840 -0.196 0.000 0.809 101 L CB -0.452 41.478 42.059 -0.215 0.000 0.933 101 L HN 0.207 nan 8.230 nan 0.000 0.449 102 A N -0.146 122.622 122.820 -0.086 0.000 1.908 102 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 102 A C 2.204 179.751 177.584 -0.063 0.000 1.181 102 A CA 1.899 53.899 52.037 -0.063 0.000 0.627 102 A CB -0.310 18.663 19.000 -0.046 0.000 0.818 102 A HN 0.353 nan 8.150 nan 0.000 0.445 103 Q N -1.937 117.822 119.800 -0.068 0.000 2.378 103 Q HA 0.465 4.805 4.340 -0.000 0.000 0.216 103 Q C 0.276 176.233 176.000 -0.072 0.000 0.892 103 Q CA 0.903 56.670 55.803 -0.060 0.000 0.931 103 Q CB 0.438 29.145 28.738 -0.050 0.000 1.086 103 Q HN 0.538 nan 8.270 nan 0.000 0.528 104 A N 0.517 123.277 122.820 -0.101 0.000 3.216 104 A HA 0.395 4.715 4.320 -0.000 0.000 0.321 104 A C -2.236 175.250 177.584 -0.164 0.000 1.042 104 A CA -0.998 50.970 52.037 -0.116 0.000 0.838 104 A CB 0.585 19.514 19.000 -0.119 0.000 1.136 104 A HN 0.059 nan 8.150 nan 0.000 0.483 105 P HA -0.091 nan 4.420 nan 0.000 0.226 105 P C 1.113 178.308 177.300 -0.175 0.000 1.153 105 P CA 1.573 64.579 63.100 -0.157 0.000 0.777 105 P CB -0.123 31.516 31.700 -0.101 0.000 0.794 106 T N -4.026 110.442 114.554 -0.143 0.000 3.144 106 T HA 0.195 4.545 4.350 -0.000 0.000 0.249 106 T C 1.690 176.310 174.700 -0.133 0.000 1.089 106 T CA -0.158 61.875 62.100 -0.111 0.000 0.989 106 T CB -0.929 67.905 68.868 -0.056 0.000 0.992 106 T HN -0.022 nan 8.240 nan 0.000 0.540 107 L N 0.992 122.062 121.223 -0.255 0.000 2.131 107 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 107 L C 2.568 179.216 176.870 -0.370 0.000 1.092 107 L CA 1.418 56.060 54.840 -0.329 0.000 0.759 107 L CB -0.329 41.373 42.059 -0.593 0.000 0.903 107 L HN 0.433 nan 8.230 nan 0.000 0.435 108 K N -1.667 118.441 120.400 -0.488 0.000 2.486 108 K HA -0.038 4.282 4.320 -0.000 0.000 0.194 108 K C 0.905 177.527 176.600 0.037 0.000 1.033 108 K CA 0.773 56.931 56.287 -0.215 0.000 1.004 108 K CB -0.044 32.323 32.500 -0.222 0.000 0.798 108 K HN 0.135 nan 8.250 nan 0.000 0.495 109 D N 1.154 121.560 120.400 0.010 0.000 2.349 109 D HA 0.073 4.713 4.640 -0.000 0.000 0.215 109 D C 0.292 176.656 176.300 0.107 0.000 1.016 109 D CA 0.182 54.213 54.000 0.052 0.000 0.870 109 D CB 0.123 40.934 40.800 0.019 0.000 0.917 109 D HN 0.272 nan 8.370 nan 0.000 0.524 110 I N 3.000 123.676 120.570 0.177 0.000 2.662 110 I HA 0.005 4.175 4.170 -0.000 0.000 0.285 110 I C -2.044 174.215 176.117 0.237 0.000 1.161 110 I CA -1.419 60.029 61.300 0.246 0.000 1.415 110 I CB 0.213 38.460 38.000 0.411 0.000 1.385 110 I HN -0.353 nan 8.210 nan 0.000 0.552 111 P HA 0.031 nan 4.420 nan 0.000 0.265 111 P C 0.800 178.140 177.300 0.068 0.000 1.193 111 P CA 0.574 63.728 63.100 0.090 0.000 0.765 111 P CB 0.635 32.367 31.700 0.052 0.000 0.823 112 G N 1.364 110.152 108.800 -0.019 0.000 2.175 112 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.244 112 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.244 112 G C 0.290 175.158 174.900 -0.053 0.000 0.982 112 G CA 0.278 45.242 45.100 -0.227 0.000 0.641 112 G HN 0.824 nan 8.290 nan 0.000 0.527 113 T N -1.604 113.064 114.554 0.190 0.000 2.928 113 T HA 0.742 5.092 4.350 -0.000 0.000 0.284 113 T C -0.491 174.347 174.700 0.229 0.000 1.008 113 T CA -0.530 61.753 62.100 0.306 0.000 1.057 113 T CB 2.526 71.703 68.868 0.514 0.000 1.018 113 T HN 1.220 nan 8.240 nan 0.000 0.493 114 L N 2.208 123.523 121.223 0.154 0.000 2.518 114 L HA 0.495 4.835 4.340 -0.000 0.000 0.262 114 L C -1.464 175.463 176.870 0.094 0.000 0.982 114 L CA -0.882 54.052 54.840 0.156 0.000 0.873 114 L CB 0.822 42.939 42.059 0.097 0.000 1.198 114 L HN 0.733 nan 8.230 nan 0.000 0.427 115 F N 6.265 126.256 119.950 0.068 0.000 2.661 115 F HA 0.486 5.013 4.527 -0.000 0.000 0.356 115 F C -0.158 175.656 175.800 0.023 0.000 1.244 115 F CA -0.054 57.968 58.000 0.036 0.000 1.290 115 F CB 0.241 39.238 39.000 -0.005 0.000 1.677 115 F HN 0.375 nan 8.300 nan 0.000 0.649 116 L N 1.251 122.538 121.223 0.106 0.000 2.493 116 L HA 0.779 5.118 4.340 -0.000 0.000 0.265 116 L C -0.412 176.481 176.870 0.039 0.000 0.954 116 L CA -0.860 54.026 54.840 0.077 0.000 0.844 116 L CB 1.500 43.604 42.059 0.075 0.000 1.302 116 L HN 0.194 nan 8.230 nan 0.000 0.405 117 A N 2.809 125.647 122.820 0.030 0.000 2.565 117 A HA 0.498 4.818 4.320 -0.000 0.000 0.237 117 A C 1.183 178.773 177.584 0.009 0.000 1.053 117 A CA 0.957 53.001 52.037 0.012 0.000 0.755 117 A CB -0.394 18.607 19.000 0.002 0.000 0.980 117 A HN 2.014 nan 8.150 nan 0.000 0.506 118 G N 1.001 109.803 108.800 0.003 0.000 2.613 118 G HA2 0.220 4.180 3.960 -0.000 0.000 0.199 118 G HA3 0.220 4.180 3.960 -0.000 0.000 0.199 118 G C 0.479 175.387 174.900 0.013 0.000 0.991 118 G CA 0.178 45.284 45.100 0.011 0.000 0.756 118 G HN 1.775 nan 8.290 nan 0.000 0.515 119 G N -0.409 108.394 108.800 0.005 0.000 2.388 119 G HA2 0.649 4.609 3.960 -0.000 0.000 0.330 119 G HA3 0.649 4.609 3.960 -0.000 0.000 0.330 119 G C -0.834 174.065 174.900 -0.002 0.000 1.142 119 G CA 0.339 45.440 45.100 0.002 0.000 0.908 119 G HN 0.666 nan 8.290 nan 0.000 0.473 120 T N 3.050 117.604 114.554 0.000 0.000 3.032 120 T HA 0.622 4.972 4.350 -0.000 0.000 0.312 120 T C -2.870 171.828 174.700 -0.003 0.000 1.078 120 T CA -1.080 61.020 62.100 -0.000 0.000 1.028 120 T CB 2.439 71.309 68.868 0.004 0.000 1.091 120 T HN 0.368 nan 8.240 nan 0.000 0.457 121 P HA 0.469 nan 4.420 nan 0.000 0.282 121 P C -0.944 176.350 177.300 -0.009 0.000 1.249 121 P CA -0.407 62.684 63.100 -0.014 0.000 0.806 121 P CB 1.047 32.738 31.700 -0.014 0.000 0.984 122 V N 2.507 122.413 119.914 -0.013 0.000 2.547 122 V HA 0.529 4.649 4.120 -0.000 0.000 0.299 122 V C 0.679 176.762 176.094 -0.018 0.000 1.040 122 V CA -0.280 62.016 62.300 -0.008 0.000 0.913 122 V CB 1.624 33.447 31.823 -0.001 0.000 0.992 122 V HN 0.744 nan 8.190 nan 0.000 0.449 123 T N 0.742 115.288 114.554 -0.013 0.000 2.924 123 T HA 0.906 5.255 4.350 -0.000 0.000 0.291 123 T C -0.496 174.192 174.700 -0.020 0.000 1.045 123 T CA -0.761 61.327 62.100 -0.021 0.000 1.015 123 T CB 2.118 70.977 68.868 -0.016 0.000 1.103 123 T HN 1.169 nan 8.240 nan 0.000 0.496 124 A N 2.062 124.864 122.820 -0.030 0.000 2.408 124 A HA 0.631 4.951 4.320 -0.000 0.000 0.295 124 A C -0.070 177.497 177.584 -0.028 0.000 1.040 124 A CA -1.302 50.719 52.037 -0.026 0.000 0.707 124 A CB 0.637 19.616 19.000 -0.035 0.000 1.235 124 A HN 1.039 nan 8.150 nan 0.000 0.418 125 K N 1.796 122.185 120.400 -0.018 0.000 4.383 125 K HA -0.190 4.130 4.320 -0.000 0.000 0.270 125 K C 1.066 177.655 176.600 -0.019 0.000 0.733 125 K CA 1.084 57.361 56.287 -0.016 0.000 0.636 125 K CB -1.904 30.587 32.500 -0.015 0.000 1.999 125 K HN 2.389 nan 8.250 nan 0.000 0.403 126 G N -0.353 108.436 108.800 -0.018 0.000 2.336 126 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.233 126 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.233 126 G C 0.324 175.210 174.900 -0.023 0.000 1.053 126 G CA 0.101 45.191 45.100 -0.017 0.000 0.625 126 G HN 1.185 nan 8.290 nan 0.000 0.511 127 A N 2.381 125.181 122.820 -0.032 0.000 2.331 127 A HA 0.719 5.039 4.320 -0.000 0.000 0.283 127 A C -1.757 175.795 177.584 -0.054 0.000 1.142 127 A CA -0.898 51.113 52.037 -0.044 0.000 0.812 127 A CB 0.685 19.653 19.000 -0.054 0.000 1.074 127 A HN 0.278 nan 8.150 nan 0.000 0.497 128 P HA 0.161 nan 4.420 nan 0.000 0.271 128 P C 0.599 177.845 177.300 -0.090 0.000 1.216 128 P CA 0.141 63.200 63.100 -0.069 0.000 0.771 128 P CB 1.047 32.700 31.700 -0.079 0.000 0.864 129 V N -0.076 119.791 119.914 -0.078 0.000 3.431 129 V HA 0.646 4.766 4.120 -0.000 0.000 0.255 129 V C 0.499 176.564 176.094 -0.049 0.000 1.403 129 V CA 0.482 62.729 62.300 -0.089 0.000 1.101 129 V CB -0.186 31.588 31.823 -0.083 0.000 0.891 129 V HN 0.635 nan 8.190 nan 0.000 0.446 130 A N -0.224 122.573 122.820 -0.037 0.000 2.587 130 A HA 0.895 5.214 4.320 -0.000 0.000 0.293 130 A C -0.269 177.296 177.584 -0.033 0.000 1.087 130 A CA -0.063 51.961 52.037 -0.022 0.000 0.692 130 A CB 1.374 20.376 19.000 0.003 0.000 1.291 130 A HN 0.980 nan 8.150 nan 0.000 0.407 131 G N 0.545 109.327 108.800 -0.030 0.000 2.461 131 G HA2 0.577 4.537 3.960 -0.000 0.000 0.323 131 G HA3 0.577 4.537 3.960 -0.000 0.000 0.323 131 G C -0.573 174.324 174.900 -0.005 0.000 1.229 131 G CA -0.485 44.601 45.100 -0.024 0.000 0.941 131 G HN 0.575 nan 8.290 nan 0.000 0.477 132 I N 1.829 122.400 120.570 0.001 0.000 2.331 132 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 132 I C 0.598 176.721 176.117 0.011 0.000 0.998 132 I CA -0.465 60.840 61.300 0.009 0.000 1.267 132 I CB 1.158 39.169 38.000 0.017 0.000 1.386 132 I HN 0.502 nan 8.210 nan 0.000 0.476 133 G N 5.642 114.447 108.800 0.009 0.000 2.544 133 G HA2 0.604 4.564 3.960 -0.000 0.000 0.313 133 G HA3 0.604 4.564 3.960 -0.000 0.000 0.313 133 G C -1.123 173.786 174.900 0.015 0.000 1.316 133 G CA -0.325 44.781 45.100 0.010 0.000 0.944 133 G HN 0.353 nan 8.290 nan 0.000 0.489 134 V N 0.905 120.840 119.914 0.035 0.000 2.656 134 V HA 0.854 4.974 4.120 -0.000 0.000 0.307 134 V C -0.014 176.117 176.094 0.062 0.000 1.051 134 V CA -0.717 61.618 62.300 0.060 0.000 0.893 134 V CB 1.677 33.567 31.823 0.112 0.000 0.999 134 V HN 1.201 nan 8.190 nan 0.000 0.426 135 A N 2.633 125.493 122.820 0.066 0.000 2.398 135 A HA 0.841 5.161 4.320 -0.000 0.000 0.301 135 A C 0.477 178.113 177.584 0.087 0.000 1.041 135 A CA 0.096 52.174 52.037 0.069 0.000 0.711 135 A CB 1.646 20.677 19.000 0.053 0.000 1.240 135 A HN 1.991 nan 8.150 nan 0.000 0.420 136 G N 0.266 109.121 108.800 0.091 0.000 2.198 136 G HA2 0.342 4.302 3.960 -0.000 0.000 0.156 136 G HA3 0.342 4.302 3.960 -0.000 0.000 0.156 136 G C 0.596 175.557 174.900 0.101 0.000 1.012 136 G CA 0.217 45.371 45.100 0.089 0.000 0.692 136 G HN 2.157 nan 8.290 nan 0.000 0.492 137 A N 0.665 123.561 122.820 0.127 0.000 2.536 137 A HA 0.538 4.858 4.320 -0.000 0.000 0.234 137 A C 0.041 177.675 177.584 0.082 0.000 1.076 137 A CA 0.577 52.695 52.037 0.136 0.000 0.769 137 A CB 0.173 19.296 19.000 0.206 0.000 1.020 137 A HN 0.113 nan 8.150 nan 0.000 0.508 138 P HA -0.048 nan 4.420 nan 0.000 0.219 138 P C 0.338 177.656 177.300 0.030 0.000 1.146 138 P CA 1.758 64.885 63.100 0.045 0.000 0.808 138 P CB 0.025 31.748 31.700 0.038 0.000 0.779 139 S N -3.318 112.394 115.700 0.021 0.000 2.599 139 S HA 0.596 5.066 4.470 -0.000 0.000 0.287 139 S C 1.338 175.939 174.600 0.002 0.000 1.105 139 S CA -0.289 57.915 58.200 0.007 0.000 0.899 139 S CB 1.441 64.635 63.200 -0.010 0.000 1.100 139 S HN 0.032 nan 8.310 nan 0.000 0.482 140 G N 0.526 109.329 108.800 0.005 0.000 2.432 140 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.219 140 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.219 140 G C 0.689 175.572 174.900 -0.028 0.000 1.135 140 G CA 0.931 46.031 45.100 0.001 0.000 0.767 140 G HN 0.779 nan 8.290 nan 0.000 0.550 141 D N 0.051 120.428 120.400 -0.039 0.000 2.144 141 D HA -0.044 4.596 4.640 -0.000 0.000 0.199 141 D C 2.525 178.747 176.300 -0.130 0.000 0.984 141 D CA 0.500 54.461 54.000 -0.065 0.000 0.834 141 D CB -0.067 40.702 40.800 -0.053 0.000 0.955 141 D HN 0.277 nan 8.370 nan 0.000 0.465 142 L N 0.326 121.457 121.223 -0.153 0.000 2.093 142 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 142 L C 1.859 178.462 176.870 -0.445 0.000 1.085 142 L CA 0.814 55.461 54.840 -0.321 0.000 0.755 142 L CB -0.238 41.699 42.059 -0.203 0.000 0.904 142 L HN 0.041 nan 8.230 nan 0.000 0.435 143 D N 0.056 120.370 120.400 -0.143 0.000 2.116 143 D HA -0.262 4.378 4.640 -0.000 0.000 0.193 143 D C 2.004 178.277 176.300 -0.045 0.000 0.998 143 D CA 1.465 55.461 54.000 -0.007 0.000 0.836 143 D CB 0.029 40.853 40.800 0.041 0.000 0.951 143 D HN 0.358 nan 8.370 nan 0.000 0.449 144 E N 0.288 120.443 120.200 -0.076 0.000 2.204 144 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 144 E C 2.042 178.592 176.600 -0.082 0.000 0.989 144 E CA 0.438 56.806 56.400 -0.052 0.000 0.824 144 E CB 0.110 29.785 29.700 -0.042 0.000 0.756 144 E HN 0.233 nan 8.360 nan 0.000 0.477 145 Q N -0.529 119.158 119.800 -0.189 0.000 2.045 145 Q HA -0.236 4.104 4.340 -0.000 0.000 0.206 145 Q C 1.526 177.452 176.000 -0.124 0.000 0.991 145 Q CA 1.916 57.583 55.803 -0.227 0.000 0.851 145 Q CB -0.119 28.369 28.738 -0.416 0.000 0.911 145 Q HN 0.389 nan 8.270 nan 0.000 0.418 146 Y N -0.572 119.729 120.300 0.001 0.000 2.314 146 Y HA 0.033 4.583 4.550 -0.000 0.000 0.293 146 Y C 2.225 178.127 175.900 0.004 0.000 1.129 146 Y CA 0.615 58.716 58.100 0.002 0.000 1.201 146 Y CB -0.891 37.569 38.460 0.000 0.000 0.999 146 Y HN 0.247 nan 8.280 nan 0.000 0.541 147 A N 0.432 123.328 122.820 0.127 0.000 1.898 147 A HA -0.170 4.149 4.320 -0.000 0.000 0.216 147 A C 2.354 179.970 177.584 0.052 0.000 1.181 147 A CA 1.441 53.522 52.037 0.073 0.000 0.620 147 A CB -0.496 18.529 19.000 0.042 0.000 0.819 147 A HN 0.352 nan 8.150 nan 0.000 0.442 148 R N -0.691 119.830 120.500 0.035 0.000 2.092 148 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 148 R C 2.428 178.755 176.300 0.044 0.000 1.119 148 R CA 1.088 57.204 56.100 0.027 0.000 0.970 148 R CB -0.390 29.914 30.300 0.007 0.000 0.864 148 R HN 0.514 nan 8.270 nan 0.000 0.440 149 A N 0.544 123.403 122.820 0.066 0.000 1.969 149 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 149 A C 2.293 179.919 177.584 0.071 0.000 1.169 149 A CA 1.630 53.715 52.037 0.079 0.000 0.635 149 A CB -0.812 18.261 19.000 0.121 0.000 0.810 149 A HN 0.460 nan 8.150 nan 0.000 0.445 150 G N -0.550 108.293 108.800 0.071 0.000 2.408 150 G HA2 0.061 4.021 3.960 -0.000 0.000 0.217 150 G HA3 0.061 4.021 3.960 -0.000 0.000 0.217 150 G C 1.617 176.543 174.900 0.043 0.000 1.150 150 G CA 1.124 46.255 45.100 0.052 0.000 0.776 150 G HN 0.775 nan 8.290 nan 0.000 0.542 151 A N 0.704 123.550 122.820 0.044 0.000 2.119 151 A HA 0.501 4.821 4.320 -0.000 0.000 0.217 151 A C 2.586 180.204 177.584 0.057 0.000 1.153 151 A CA 1.601 53.662 52.037 0.041 0.000 0.692 151 A CB -0.323 18.696 19.000 0.031 0.000 0.799 151 A HN 0.619 nan 8.150 nan 0.000 0.458 152 A N -0.023 122.836 122.820 0.065 0.000 2.066 152 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 152 A C 2.058 179.730 177.584 0.147 0.000 1.157 152 A CA 1.449 53.538 52.037 0.088 0.000 0.670 152 A CB -0.782 18.259 19.000 0.069 0.000 0.804 152 A HN 1.099 nan 8.150 nan 0.000 0.453 153 V N -2.247 117.724 119.914 0.094 0.000 3.306 153 V HA 0.233 4.353 4.120 -0.000 0.000 0.264 153 V C 0.895 176.991 176.094 0.004 0.000 1.149 153 V CA 0.208 62.537 62.300 0.048 0.000 1.143 153 V CB -1.032 30.796 31.823 0.009 0.000 0.767 153 V HN 0.331 nan 8.190 nan 0.000 0.476 154 L N 0.249 121.510 121.223 0.063 0.000 2.469 154 L HA 0.558 4.898 4.340 -0.000 0.000 0.253 154 L C 2.249 179.221 176.870 0.171 0.000 1.143 154 L CA 0.038 54.913 54.840 0.058 0.000 0.804 154 L CB -0.024 42.062 42.059 0.044 0.000 1.214 154 L HN 0.254 nan 8.230 nan 0.000 0.476 155 G N -0.271 108.610 108.800 0.136 0.000 2.783 155 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.225 155 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.225 155 G C 0.415 175.284 174.900 -0.052 0.000 1.191 155 G CA 1.671 46.810 45.100 0.065 0.000 0.774 155 G HN 0.864 nan 8.290 nan 0.000 0.632 156 H N 0.000 119.072 119.070 0.004 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 29.763 29.762 0.002 0.000 1.292 156 H HN 0.000 nan 8.280 nan 0.000 0.496