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 3fmf_1_C DATA FIRST_RESID -3 DATA SEQUENCE FQSHMTILVV TGTGTGVGKT VVCAALASAA RQAGIDVAVC KPVQTGTARG DATA SEQUENCE DDDLAEVGRL AGVTQLAGLA RYPQPMAPAA AAEHAGMALP ARDQIVRLIA DATA SEQUENCE DLDRPGRLTL VEGAGGLLVE LAEPGVTLRD VAVDVAAAAL VVVTADLGTL DATA SEQUENCE NHTKLTLEAL AAQQVSXAGL VIGSWPDPPG LVAASNRSAL ARIAMVRAAL DATA SEQUENCE PAGAASLDAG DFAAMSAAAF DRNWVAGLVG 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 -3 F HA 0.000 nan 4.527 nan 0.000 0.279 -3 F C 0.000 175.781 175.800 -0.031 0.000 0.967 -3 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 -3 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 -2 Q N 4.218 123.602 119.800 -0.693 0.000 2.337 -2 Q HA 0.705 5.045 4.340 0.000 0.000 0.270 -2 Q C -1.160 174.368 176.000 -0.787 0.000 1.043 -2 Q CA -1.018 54.490 55.803 -0.491 0.000 0.794 -2 Q CB 2.441 31.011 28.738 -0.281 0.000 1.281 -2 Q HN 0.657 nan 8.270 nan 0.000 0.446 -1 S N 0.100 115.538 115.700 -0.437 0.000 2.632 -1 S HA 0.438 4.908 4.470 0.000 0.000 0.289 -1 S C -0.174 174.302 174.600 -0.208 0.000 1.115 -1 S CA -0.696 57.282 58.200 -0.371 0.000 0.889 -1 S CB 1.001 64.168 63.200 -0.057 0.000 1.116 -1 S HN 0.762 nan 8.310 nan 0.000 0.486 0 H N 0.796 119.831 119.070 -0.058 0.000 2.415 0 H HA 0.210 4.767 4.556 0.001 0.000 0.297 0 H C 1.126 176.442 175.328 -0.019 0.000 1.048 0 H CA 0.782 56.806 56.048 -0.039 0.000 1.365 0 H CB -0.016 29.723 29.762 -0.037 0.000 1.421 0 H HN 0.653 nan 8.280 nan 0.000 0.533 1 M N 0.952 120.610 119.600 0.097 0.000 2.226 1 M HA 0.208 4.688 4.480 0.000 0.000 0.324 1 M C -0.360 175.966 176.300 0.043 0.000 1.112 1 M CA 0.151 55.486 55.300 0.057 0.000 1.176 1 M CB 0.863 33.492 32.600 0.048 0.000 1.430 1 M HN -0.198 nan 8.290 nan 0.000 0.462 2 T N 3.362 117.926 114.554 0.016 0.000 2.856 2 T HA 0.603 4.953 4.350 0.000 0.000 0.292 2 T C -0.186 174.518 174.700 0.007 0.000 0.980 2 T CA -0.345 61.758 62.100 0.005 0.000 1.091 2 T CB 0.277 69.125 68.868 -0.034 0.000 0.936 2 T HN 0.525 nan 8.240 nan 0.000 0.503 3 I N 3.565 124.147 120.570 0.021 0.000 2.436 3 I HA 0.446 4.616 4.170 0.000 0.000 0.289 3 I C -0.629 175.489 176.117 0.002 0.000 1.010 3 I CA -0.682 60.626 61.300 0.013 0.000 1.098 3 I CB 1.675 39.690 38.000 0.026 0.000 1.266 3 I HN 0.289 nan 8.210 nan 0.000 0.434 4 L N 6.923 128.143 121.223 -0.005 0.000 2.356 4 L HA 0.548 4.888 4.340 0.000 0.000 0.277 4 L C -0.323 176.554 176.870 0.011 0.000 0.996 4 L CA -1.001 53.843 54.840 0.007 0.000 0.822 4 L CB 2.173 44.235 42.059 0.005 0.000 1.256 4 L HN 0.427 nan 8.230 nan 0.000 0.413 5 V N 2.814 122.738 119.914 0.016 0.000 2.546 5 V HA 0.452 4.572 4.120 0.000 0.000 0.284 5 V C -0.207 175.910 176.094 0.037 0.000 1.050 5 V CA -0.450 61.860 62.300 0.016 0.000 0.981 5 V CB 1.529 33.355 31.823 0.004 0.000 0.990 5 V HN 0.418 nan 8.190 nan 0.000 0.474 6 V N 4.983 124.920 119.914 0.039 0.000 2.313 6 V HA 0.476 4.596 4.120 0.000 0.000 0.278 6 V C 0.475 176.597 176.094 0.046 0.000 1.017 6 V CA 0.265 62.599 62.300 0.057 0.000 0.823 6 V CB 0.766 32.629 31.823 0.067 0.000 1.010 6 V HN 1.191 nan 8.190 nan 0.000 0.443 7 T N 3.372 117.953 114.554 0.045 0.000 2.889 7 T HA 0.879 5.229 4.350 0.000 0.000 0.278 7 T C 0.105 174.827 174.700 0.037 0.000 0.995 7 T CA 0.140 62.260 62.100 0.033 0.000 0.966 7 T CB 1.867 70.749 68.868 0.023 0.000 1.237 7 T HN 0.868 nan 8.240 nan 0.000 0.591 8 G N -0.393 108.422 108.800 0.024 0.000 2.694 8 G HA2 0.460 4.421 3.960 0.000 0.000 0.290 8 G HA3 0.460 4.421 3.960 0.000 0.000 0.290 8 G C 0.733 175.636 174.900 0.006 0.000 1.386 8 G CA 0.099 45.213 45.100 0.023 0.000 0.872 8 G HN 0.788 nan 8.290 nan 0.000 0.475 9 T N -2.537 112.022 114.554 0.008 0.000 3.072 9 T HA 0.447 4.797 4.350 0.000 0.000 0.266 9 T C 1.165 175.802 174.700 -0.104 0.000 1.127 9 T CA 1.189 63.279 62.100 -0.016 0.000 1.107 9 T CB -0.031 68.866 68.868 0.049 0.000 0.910 9 T HN 1.685 nan 8.240 nan 0.000 0.513 10 G N -0.232 108.529 108.800 -0.066 0.000 2.348 10 G HA2 0.414 4.374 3.960 0.000 0.000 0.296 10 G HA3 0.414 4.374 3.960 0.000 0.000 0.296 10 G C -1.217 173.664 174.900 -0.033 0.000 1.258 10 G CA -0.295 44.753 45.100 -0.087 0.000 0.868 10 G HN 0.176 nan 8.290 nan 0.000 0.488 11 T N -0.636 113.902 114.554 -0.028 0.000 2.909 11 T HA 0.506 4.856 4.350 0.000 0.000 0.289 11 T C 1.417 176.122 174.700 0.008 0.000 1.005 11 T CA 1.718 63.814 62.100 -0.006 0.000 1.084 11 T CB 0.338 69.201 68.868 -0.008 0.000 0.975 11 T HN 2.496 nan 8.240 nan 0.000 0.509 12 G N 2.218 111.028 108.800 0.017 0.000 2.198 12 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 12 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 12 G C 0.754 175.675 174.900 0.035 0.000 1.025 12 G CA 0.675 45.790 45.100 0.025 0.000 0.769 12 G HN 1.523 nan 8.290 nan 0.000 0.507 13 V N -3.131 116.805 119.914 0.038 0.000 3.608 13 V HA 0.600 4.721 4.120 0.000 0.000 0.269 13 V C 1.768 177.898 176.094 0.060 0.000 1.245 13 V CA 1.059 63.389 62.300 0.050 0.000 1.138 13 V CB -0.009 31.843 31.823 0.048 0.000 0.841 13 V HN 2.226 nan 8.190 nan 0.000 0.451 14 G N 0.708 109.544 108.800 0.059 0.000 2.167 14 G HA2 -0.205 3.755 3.960 0.000 0.000 0.194 14 G HA3 -0.205 3.755 3.960 0.000 0.000 0.194 14 G C 0.500 175.451 174.900 0.085 0.000 1.027 14 G CA 0.336 45.481 45.100 0.074 0.000 0.717 14 G HN 0.448 nan 8.290 nan 0.000 0.501 15 K N -0.552 119.890 120.400 0.070 0.000 2.057 15 K HA -0.081 4.239 4.320 0.000 0.000 0.207 15 K C 2.617 179.268 176.600 0.084 0.000 1.049 15 K CA 1.855 58.187 56.287 0.075 0.000 0.931 15 K CB -0.183 32.350 32.500 0.055 0.000 0.714 15 K HN 0.422 nan 8.250 nan 0.000 0.440 16 T N 1.279 115.875 114.554 0.070 0.000 2.674 16 T HA -0.119 4.232 4.350 0.000 0.000 0.265 16 T C 2.109 176.868 174.700 0.099 0.000 1.039 16 T CA 1.770 63.909 62.100 0.064 0.000 1.150 16 T CB -0.399 68.491 68.868 0.036 0.000 0.864 16 T HN 0.089 nan 8.240 nan 0.000 0.427 17 V N 0.896 120.885 119.914 0.125 0.000 2.392 17 V HA -0.126 3.994 4.120 0.000 0.000 0.249 17 V C 2.563 178.829 176.094 0.287 0.000 1.059 17 V CA 1.218 63.652 62.300 0.223 0.000 1.051 17 V CB -1.530 30.439 31.823 0.244 0.000 0.658 17 V HN 0.292 nan 8.190 nan 0.000 0.455 18 V N -0.292 119.752 119.914 0.217 0.000 2.295 18 V HA -0.266 3.855 4.120 0.000 0.000 0.246 18 V C 2.807 179.049 176.094 0.246 0.000 1.049 18 V CA 2.345 64.796 62.300 0.252 0.000 1.024 18 V CB -0.881 31.068 31.823 0.210 0.000 0.648 18 V HN 0.681 nan 8.190 nan 0.000 0.447 19 C N 0.285 119.686 119.300 0.169 0.000 2.413 19 C HA -0.151 4.309 4.460 0.000 0.000 0.276 19 C C 3.110 178.186 174.990 0.143 0.000 1.236 19 C CA 0.896 59.987 59.018 0.122 0.000 1.735 19 C CB -1.427 26.360 27.740 0.079 0.000 2.031 19 C HN 0.642 nan 8.230 nan 0.000 0.474 20 A N 0.466 123.401 122.820 0.193 0.000 1.902 20 A HA 0.040 4.360 4.320 0.000 0.000 0.217 20 A C 2.365 180.231 177.584 0.470 0.000 1.181 20 A CA 2.214 54.405 52.037 0.257 0.000 0.623 20 A CB -0.922 18.159 19.000 0.134 0.000 0.818 20 A HN 0.594 nan 8.150 nan 0.000 0.443 21 A N -0.730 122.389 122.820 0.499 0.000 1.898 21 A HA 0.004 4.324 4.320 0.000 0.000 0.216 21 A C 2.127 179.849 177.584 0.230 0.000 1.181 21 A CA 1.701 53.932 52.037 0.322 0.000 0.620 21 A CB -0.599 18.574 19.000 0.289 0.000 0.819 21 A HN 0.604 nan 8.150 nan 0.000 0.442 22 L N -0.202 121.081 121.223 0.101 0.000 2.056 22 L HA -0.035 4.305 4.340 0.000 0.000 0.207 22 L C 2.714 179.492 176.870 -0.154 0.000 1.078 22 L CA 2.073 56.721 54.840 -0.320 0.000 0.749 22 L CB -0.892 40.962 42.059 -0.341 0.000 0.901 22 L HN 0.357 nan 8.230 nan 0.000 0.433 23 A N -1.543 121.265 122.820 -0.019 0.000 1.883 23 A HA -0.274 4.046 4.320 0.000 0.000 0.217 23 A C 2.553 180.151 177.584 0.023 0.000 1.186 23 A CA 2.199 54.236 52.037 -0.001 0.000 0.624 23 A CB -1.241 17.782 19.000 0.038 0.000 0.822 23 A HN 0.544 nan 8.150 nan 0.000 0.444 24 S N -0.456 115.302 115.700 0.097 0.000 2.356 24 S HA -0.038 4.432 4.470 0.000 0.000 0.223 24 S C 2.193 176.823 174.600 0.051 0.000 1.032 24 S CA 1.639 59.908 58.200 0.114 0.000 1.005 24 S CB -0.538 62.798 63.200 0.225 0.000 0.867 24 S HN 0.881 nan 8.310 nan 0.000 0.449 25 A N 1.237 124.072 122.820 0.024 0.000 1.933 25 A HA 0.182 4.503 4.320 0.000 0.000 0.218 25 A C 2.447 180.006 177.584 -0.042 0.000 1.175 25 A CA 1.922 53.963 52.037 0.006 0.000 0.628 25 A CB -1.306 17.699 19.000 0.008 0.000 0.814 25 A HN 0.792 nan 8.150 nan 0.000 0.444 26 A N 0.599 123.367 122.820 -0.087 0.000 1.897 26 A HA -0.122 4.198 4.320 0.000 0.000 0.215 26 A C 2.207 179.760 177.584 -0.052 0.000 1.181 26 A CA 1.316 53.294 52.037 -0.098 0.000 0.620 26 A CB -0.462 18.458 19.000 -0.134 0.000 0.821 26 A HN 0.662 nan 8.150 nan 0.000 0.443 27 R N -0.186 120.299 120.500 -0.025 0.000 2.115 27 R HA -0.115 4.226 4.340 0.000 0.000 0.230 27 R C 1.898 178.197 176.300 -0.002 0.000 1.111 27 R CA 1.403 57.498 56.100 -0.009 0.000 0.976 27 R CB -0.588 29.716 30.300 0.006 0.000 0.870 27 R HN 0.610 nan 8.270 nan 0.000 0.445 28 Q N 0.885 120.689 119.800 0.006 0.000 2.291 28 Q HA 0.009 4.349 4.340 0.000 0.000 0.206 28 Q C 1.593 177.594 176.000 0.001 0.000 0.976 28 Q CA 1.251 57.060 55.803 0.010 0.000 0.875 28 Q CB 0.082 28.833 28.738 0.022 0.000 0.927 28 Q HN 0.475 nan 8.270 nan 0.000 0.450 29 A N -0.054 122.759 122.820 -0.013 0.000 2.337 29 A HA 0.395 4.715 4.320 0.000 0.000 0.227 29 A C 1.317 178.887 177.584 -0.024 0.000 1.259 29 A CA 0.533 52.558 52.037 -0.020 0.000 0.870 29 A CB -0.160 18.818 19.000 -0.035 0.000 0.927 29 A HN 0.400 nan 8.150 nan 0.000 0.497 30 G N -0.673 108.115 108.800 -0.019 0.000 2.143 30 G HA2 -0.215 3.746 3.960 0.000 0.000 0.249 30 G HA3 -0.215 3.746 3.960 0.000 0.000 0.249 30 G C 0.049 174.934 174.900 -0.025 0.000 0.981 30 G CA 0.275 45.364 45.100 -0.018 0.000 0.665 30 G HN 0.484 nan 8.290 nan 0.000 0.528 31 I N 1.000 121.550 120.570 -0.034 0.000 2.365 31 I HA 0.302 4.472 4.170 0.000 0.000 0.291 31 I C 0.193 176.290 176.117 -0.033 0.000 1.004 31 I CA -0.699 60.576 61.300 -0.042 0.000 1.311 31 I CB 1.289 39.249 38.000 -0.067 0.000 1.401 31 I HN 0.099 nan 8.210 nan 0.000 0.491 32 D N 6.096 126.480 120.400 -0.027 0.000 2.343 32 D HA 0.284 4.924 4.640 0.000 0.000 0.255 32 D C -0.875 175.411 176.300 -0.023 0.000 1.187 32 D CA 0.060 54.049 54.000 -0.019 0.000 0.875 32 D CB 0.914 41.707 40.800 -0.013 0.000 1.136 32 D HN 0.103 nan 8.370 nan 0.000 0.469 33 V N 3.046 122.948 119.914 -0.019 0.000 2.495 33 V HA 0.759 4.879 4.120 0.000 0.000 0.298 33 V C 0.256 176.344 176.094 -0.011 0.000 1.031 33 V CA -0.947 61.340 62.300 -0.022 0.000 0.871 33 V CB 1.291 33.099 31.823 -0.026 0.000 0.988 33 V HN 0.753 nan 8.190 nan 0.000 0.432 34 A N 4.263 127.077 122.820 -0.010 0.000 2.340 34 A HA 0.919 5.239 4.320 0.000 0.000 0.331 34 A C -0.911 176.670 177.584 -0.005 0.000 1.140 34 A CA -0.596 51.438 52.037 -0.004 0.000 0.801 34 A CB 1.743 20.743 19.000 0.000 0.000 1.234 34 A HN 0.674 nan 8.150 nan 0.000 0.469 35 V N 0.791 120.703 119.914 -0.002 0.000 2.540 35 V HA 0.511 4.631 4.120 0.000 0.000 0.302 35 V C -0.583 175.510 176.094 -0.002 0.000 1.035 35 V CA -0.578 61.722 62.300 -0.000 0.000 0.873 35 V CB 1.365 33.191 31.823 0.004 0.000 0.992 35 V HN 1.057 nan 8.190 nan 0.000 0.428 36 C N 5.403 124.702 119.300 -0.002 0.000 2.396 36 C HA 0.774 5.235 4.460 0.000 0.000 0.321 36 C C -0.275 174.713 174.990 -0.004 0.000 1.233 36 C CA -0.788 58.227 59.018 -0.005 0.000 1.440 36 C CB 0.837 28.573 27.740 -0.006 0.000 2.110 36 C HN 0.965 nan 8.230 nan 0.000 0.473 37 K N 7.602 127.998 120.400 -0.007 0.000 2.592 37 K HA 0.438 4.758 4.320 0.000 0.000 0.212 37 K C -1.679 174.915 176.600 -0.010 0.000 1.013 37 K CA -1.334 54.950 56.287 -0.005 0.000 1.034 37 K CB 1.088 33.585 32.500 -0.005 0.000 1.292 37 K HN 0.486 nan 8.250 nan 0.000 0.521 38 P HA -0.112 nan 4.420 nan 0.000 0.218 38 P C -0.227 177.069 177.300 -0.007 0.000 1.149 38 P CA 0.573 63.668 63.100 -0.009 0.000 0.817 38 P CB 0.315 32.012 31.700 -0.005 0.000 0.785 39 V N 0.753 120.673 119.914 0.011 0.000 2.409 39 V HA 0.333 4.453 4.120 0.000 0.000 0.290 39 V C -0.350 175.765 176.094 0.036 0.000 1.017 39 V CA -0.562 61.761 62.300 0.038 0.000 0.841 39 V CB 1.493 33.376 31.823 0.099 0.000 1.003 39 V HN -0.055 nan 8.190 nan 0.000 0.426 40 Q N 3.702 123.502 119.800 -0.000 0.000 2.322 40 Q HA 0.704 5.045 4.340 0.000 0.000 0.265 40 Q C -0.152 175.884 176.000 0.060 0.000 0.985 40 Q CA -0.220 55.589 55.803 0.009 0.000 0.849 40 Q CB 1.965 30.683 28.738 -0.033 0.000 1.274 40 Q HN 0.944 nan 8.270 nan 0.000 0.449 41 T N 0.039 114.647 114.554 0.089 0.000 2.940 41 T HA 0.762 5.112 4.350 0.000 0.000 0.288 41 T C 0.642 175.374 174.700 0.054 0.000 1.045 41 T CA -0.177 61.992 62.100 0.115 0.000 1.018 41 T CB 1.498 70.442 68.868 0.126 0.000 1.151 41 T HN 1.262 nan 8.240 nan 0.000 0.529 42 G N 0.388 109.217 108.800 0.047 0.000 2.132 42 G HA2 -0.316 3.644 3.960 0.000 0.000 0.234 42 G HA3 -0.316 3.644 3.960 0.000 0.000 0.234 42 G C 0.910 175.817 174.900 0.011 0.000 0.989 42 G CA 0.996 46.107 45.100 0.018 0.000 0.676 42 G HN 1.677 nan 8.290 nan 0.000 0.522 43 T N -2.331 112.232 114.554 0.015 0.000 2.849 43 T HA 0.187 4.537 4.350 0.000 0.000 0.270 43 T C 2.487 177.189 174.700 0.005 0.000 1.066 43 T CA 2.026 64.129 62.100 0.005 0.000 1.130 43 T CB -0.299 68.568 68.868 -0.002 0.000 0.864 43 T HN 1.495 nan 8.240 nan 0.000 0.481 44 A N 1.517 124.341 122.820 0.007 0.000 2.019 44 A HA 0.033 4.353 4.320 0.000 0.000 0.219 44 A C 2.420 180.002 177.584 -0.003 0.000 1.164 44 A CA 1.417 53.455 52.037 0.002 0.000 0.644 44 A CB -0.672 18.324 19.000 -0.007 0.000 0.805 44 A HN 0.556 nan 8.150 nan 0.000 0.449 45 R N -1.548 118.950 120.500 -0.005 0.000 2.300 45 R HA 0.212 4.552 4.340 0.000 0.000 0.199 45 R C 1.146 177.444 176.300 -0.003 0.000 0.920 45 R CA 0.835 56.932 56.100 -0.005 0.000 1.046 45 R CB -0.024 30.272 30.300 -0.007 0.000 0.984 45 R HN 0.660 nan 8.270 nan 0.000 0.493 46 G N 0.828 109.626 108.800 -0.003 0.000 2.176 46 G HA2 -0.197 3.763 3.960 0.000 0.000 0.232 46 G HA3 -0.197 3.763 3.960 0.000 0.000 0.232 46 G C -0.736 174.161 174.900 -0.006 0.000 0.986 46 G CA 0.015 45.112 45.100 -0.004 0.000 0.643 46 G HN 0.372 nan 8.290 nan 0.000 0.522 47 D N 1.314 121.712 120.400 -0.004 0.000 2.417 47 D HA 0.475 5.115 4.640 0.000 0.000 0.250 47 D C -0.182 176.113 176.300 -0.008 0.000 1.166 47 D CA 0.686 54.684 54.000 -0.004 0.000 0.881 47 D CB 1.234 42.035 40.800 0.002 0.000 1.164 47 D HN 0.214 nan 8.370 nan 0.000 0.467 48 D N 1.901 122.295 120.400 -0.011 0.000 2.319 48 D HA 0.062 4.703 4.640 0.000 0.000 0.237 48 D C -0.223 176.068 176.300 -0.016 0.000 1.353 48 D CA -0.419 53.571 54.000 -0.016 0.000 0.992 48 D CB 0.843 41.631 40.800 -0.019 0.000 1.368 48 D HN -0.012 nan 8.370 nan 0.000 0.564 49 D N 2.538 122.932 120.400 -0.011 0.000 2.149 49 D HA -0.091 4.549 4.640 0.000 0.000 0.201 49 D C 2.097 178.389 176.300 -0.013 0.000 0.972 49 D CA 0.298 54.293 54.000 -0.008 0.000 0.835 49 D CB 0.538 41.339 40.800 0.002 0.000 0.966 49 D HN 0.349 nan 8.370 nan 0.000 0.476 50 L N 1.191 122.405 121.223 -0.015 0.000 2.012 50 L HA -0.094 4.246 4.340 0.000 0.000 0.210 50 L C 2.484 179.339 176.870 -0.024 0.000 1.073 50 L CA 1.278 56.108 54.840 -0.017 0.000 0.748 50 L CB -1.549 40.499 42.059 -0.018 0.000 0.891 50 L HN -0.049 nan 8.230 nan 0.000 0.431 51 A N -0.789 122.015 122.820 -0.026 0.000 1.940 51 A HA -0.260 4.060 4.320 0.000 0.000 0.219 51 A C 2.354 179.912 177.584 -0.043 0.000 1.176 51 A CA 1.837 53.855 52.037 -0.031 0.000 0.631 51 A CB -0.522 18.461 19.000 -0.028 0.000 0.814 51 A HN 0.516 nan 8.150 nan 0.000 0.446 52 E N -0.401 119.772 120.200 -0.046 0.000 2.072 52 E HA -0.115 4.235 4.350 0.000 0.000 0.191 52 E C 1.851 178.391 176.600 -0.100 0.000 0.985 52 E CA 1.289 57.647 56.400 -0.070 0.000 0.801 52 E CB -0.110 29.556 29.700 -0.056 0.000 0.750 52 E HN 0.299 nan 8.360 nan 0.000 0.452 53 V N 0.606 120.479 119.914 -0.068 0.000 2.343 53 V HA -0.203 3.917 4.120 0.000 0.000 0.247 53 V C 2.356 178.412 176.094 -0.064 0.000 1.051 53 V CA 1.908 64.171 62.300 -0.062 0.000 1.036 53 V CB -0.909 30.905 31.823 -0.015 0.000 0.654 53 V HN 0.532 nan 8.190 nan 0.000 0.451 54 G N -0.345 108.426 108.800 -0.048 0.000 2.440 54 G HA2 -0.333 3.628 3.960 0.000 0.000 0.218 54 G HA3 -0.333 3.628 3.960 0.000 0.000 0.218 54 G C 1.726 176.592 174.900 -0.057 0.000 1.154 54 G CA 1.117 46.193 45.100 -0.040 0.000 0.767 54 G HN 0.465 nan 8.290 nan 0.000 0.552 55 R N -0.203 120.249 120.500 -0.080 0.000 2.073 55 R HA 0.161 4.501 4.340 0.000 0.000 0.229 55 R C 2.506 178.718 176.300 -0.147 0.000 1.120 55 R CA 0.766 56.810 56.100 -0.092 0.000 0.967 55 R CB -0.277 29.970 30.300 -0.088 0.000 0.862 55 R HN 0.398 nan 8.270 nan 0.000 0.436 56 L N -0.326 120.739 121.223 -0.263 0.000 2.068 56 L HA 0.019 4.359 4.340 0.000 0.000 0.204 56 L C 2.346 179.027 176.870 -0.315 0.000 1.076 56 L CA 1.344 55.856 54.840 -0.547 0.000 0.753 56 L CB -0.191 41.221 42.059 -1.077 0.000 0.910 56 L HN 0.298 nan 8.230 nan 0.000 0.439 57 A N -1.289 121.459 122.820 -0.120 0.000 2.229 57 A HA 0.364 4.684 4.320 0.000 0.000 0.211 57 A C 1.597 179.216 177.584 0.058 0.000 1.193 57 A CA 0.616 52.706 52.037 0.089 0.000 0.879 57 A CB 0.160 19.238 19.000 0.130 0.000 0.911 57 A HN 0.436 nan 8.150 nan 0.000 0.492 58 G N 0.037 108.841 108.800 0.007 0.000 2.176 58 G HA2 -0.098 3.863 3.960 0.000 0.000 0.252 58 G HA3 -0.098 3.863 3.960 0.000 0.000 0.252 58 G C 0.477 175.383 174.900 0.010 0.000 1.024 58 G CA 0.676 45.781 45.100 0.008 0.000 0.755 58 G HN 1.823 nan 8.290 nan 0.000 0.507 59 V N -1.553 118.366 119.914 0.008 0.000 2.881 59 V HA 0.839 4.959 4.120 0.000 0.000 0.303 59 V C 1.019 177.112 176.094 -0.002 0.000 1.070 59 V CA 1.343 63.646 62.300 0.005 0.000 1.074 59 V CB 1.756 33.583 31.823 0.007 0.000 1.012 59 V HN 0.628 nan 8.190 nan 0.000 0.482 60 T N 2.081 116.634 114.554 -0.002 0.000 2.964 60 T HA 0.170 4.520 4.350 0.000 0.000 0.249 60 T C 0.880 175.577 174.700 -0.005 0.000 1.000 60 T CA 0.523 62.621 62.100 -0.004 0.000 0.992 60 T CB -0.100 68.766 68.868 -0.003 0.000 1.087 60 T HN 0.851 nan 8.240 nan 0.000 0.489 61 Q N 2.138 121.936 119.800 -0.003 0.000 2.423 61 Q HA 0.484 4.825 4.340 0.000 0.000 0.235 61 Q C -1.428 174.570 176.000 -0.004 0.000 1.100 61 Q CA 0.110 55.911 55.803 -0.003 0.000 0.908 61 Q CB -0.152 28.585 28.738 -0.001 0.000 1.312 61 Q HN 0.473 nan 8.270 nan 0.000 0.497 62 L N 3.023 124.243 121.223 -0.006 0.000 2.372 62 L HA 0.799 5.139 4.340 0.000 0.000 0.274 62 L C -0.859 176.005 176.870 -0.010 0.000 0.988 62 L CA -0.962 53.873 54.840 -0.008 0.000 0.833 62 L CB 1.909 43.962 42.059 -0.011 0.000 1.236 62 L HN 0.613 nan 8.230 nan 0.000 0.410 63 A N 2.611 125.425 122.820 -0.009 0.000 2.285 63 A HA 0.829 5.149 4.320 0.000 0.000 0.310 63 A C 0.038 177.612 177.584 -0.016 0.000 1.266 63 A CA -0.302 51.729 52.037 -0.011 0.000 0.832 63 A CB 1.127 20.124 19.000 -0.006 0.000 1.163 63 A HN 0.718 nan 8.150 nan 0.000 0.499 64 G N 0.204 108.991 108.800 -0.022 0.000 2.537 64 G HA2 0.588 4.548 3.960 0.000 0.000 0.323 64 G HA3 0.588 4.548 3.960 0.000 0.000 0.323 64 G C -0.141 174.738 174.900 -0.036 0.000 1.207 64 G CA -0.173 44.908 45.100 -0.032 0.000 0.976 64 G HN 1.009 nan 8.290 nan 0.000 0.487 65 L N -0.449 120.744 121.223 -0.049 0.000 3.202 65 L HA 0.725 5.065 4.340 0.000 0.000 0.166 65 L C 1.091 177.903 176.870 -0.098 0.000 1.204 65 L CA 0.797 55.605 54.840 -0.054 0.000 0.894 65 L CB -0.194 41.846 42.059 -0.032 0.000 1.719 65 L HN 0.696 nan 8.230 nan 0.000 0.562 66 A N 1.099 123.845 122.820 -0.124 0.000 2.290 66 A HA 0.771 5.092 4.320 0.000 0.000 0.310 66 A C -0.649 176.682 177.584 -0.421 0.000 1.202 66 A CA -0.281 51.588 52.037 -0.280 0.000 0.837 66 A CB 0.248 19.138 19.000 -0.182 0.000 1.139 66 A HN 0.403 nan 8.150 nan 0.000 0.509 67 R N 1.221 121.355 120.500 -0.610 0.000 2.575 67 R HA 0.553 4.893 4.340 0.000 0.000 0.293 67 R C -1.925 173.973 176.300 -0.671 0.000 0.983 67 R CA -0.373 55.436 56.100 -0.485 0.000 0.887 67 R CB 1.831 31.996 30.300 -0.226 0.000 1.184 67 R HN 0.730 nan 8.270 nan 0.000 0.445 68 Y N 1.647 121.949 120.300 0.004 0.000 2.499 68 Y HA 0.352 4.903 4.550 0.003 0.000 0.347 68 Y C -1.810 174.091 175.900 0.002 0.000 0.987 68 Y CA -2.690 55.416 58.100 0.009 0.000 1.044 68 Y CB 1.490 39.957 38.460 0.012 0.000 1.245 68 Y HN 0.390 nan 8.280 nan 0.000 0.461 69 P HA -0.120 nan 4.420 nan 0.000 0.213 69 P C -0.202 177.119 177.300 0.035 0.000 1.170 69 P CA 1.403 64.548 63.100 0.075 0.000 0.893 69 P CB 0.322 32.070 31.700 0.080 0.000 0.784 70 Q N 0.325 120.127 119.800 0.003 0.000 2.314 70 Q HA 0.138 4.478 4.340 0.000 0.000 0.258 70 Q C -2.014 173.967 176.000 -0.031 0.000 0.954 70 Q CA -1.923 53.832 55.803 -0.079 0.000 0.890 70 Q CB -0.437 28.155 28.738 -0.243 0.000 1.210 70 Q HN 0.230 nan 8.270 nan 0.000 0.410 71 P HA 0.130 nan 4.420 nan 0.000 0.230 71 P C -0.713 176.574 177.300 -0.022 0.000 1.791 71 P CA 0.395 63.487 63.100 -0.015 0.000 1.020 71 P CB -0.001 31.690 31.700 -0.016 0.000 1.977 72 M N 0.401 119.989 119.600 -0.020 0.000 2.745 72 M HA 0.636 5.116 4.480 0.000 0.000 0.290 72 M C 0.138 176.427 176.300 -0.017 0.000 1.262 72 M CA -1.383 53.900 55.300 -0.028 0.000 0.795 72 M CB 1.585 34.156 32.600 -0.048 0.000 1.758 72 M HN -0.095 nan 8.290 nan 0.000 0.461 73 A N 0.995 123.800 122.820 -0.024 0.000 2.565 73 A HA 0.213 4.533 4.320 0.000 0.000 0.237 73 A C -1.996 175.560 177.584 -0.047 0.000 1.053 73 A CA -0.766 51.256 52.037 -0.026 0.000 0.755 73 A CB -0.828 18.154 19.000 -0.030 0.000 0.980 73 A HN 0.582 nan 8.150 nan 0.000 0.506 74 P HA -0.297 nan 4.420 nan 0.000 0.217 74 P C 1.784 178.945 177.300 -0.231 0.000 1.162 74 P CA 2.792 65.838 63.100 -0.090 0.000 0.901 74 P CB 0.062 31.765 31.700 0.005 0.000 0.793 75 A N -0.356 122.381 122.820 -0.139 0.000 1.892 75 A HA -0.226 4.094 4.320 0.000 0.000 0.218 75 A C 2.355 179.854 177.584 -0.142 0.000 1.188 75 A CA 2.681 54.635 52.037 -0.138 0.000 0.631 75 A CB -1.681 17.274 19.000 -0.075 0.000 0.822 75 A HN 0.234 nan 8.150 nan 0.000 0.447 76 A N -0.539 122.221 122.820 -0.101 0.000 1.898 76 A HA 0.232 4.553 4.320 0.000 0.000 0.216 76 A C 2.512 180.052 177.584 -0.073 0.000 1.181 76 A CA 1.987 53.985 52.037 -0.065 0.000 0.620 76 A CB -0.986 17.991 19.000 -0.039 0.000 0.819 76 A HN 1.077 nan 8.150 nan 0.000 0.442 77 A N 0.001 122.743 122.820 -0.129 0.000 1.877 77 A HA 0.169 4.490 4.320 0.000 0.000 0.216 77 A C 2.519 179.960 177.584 -0.238 0.000 1.186 77 A CA 2.075 54.038 52.037 -0.123 0.000 0.620 77 A CB -1.080 17.878 19.000 -0.070 0.000 0.822 77 A HN 1.049 nan 8.150 nan 0.000 0.443 78 A N -0.193 122.261 122.820 -0.610 0.000 1.908 78 A HA -0.222 4.098 4.320 0.000 0.000 0.218 78 A C 2.018 179.489 177.584 -0.188 0.000 1.181 78 A CA 2.101 53.759 52.037 -0.631 0.000 0.627 78 A CB -0.590 17.990 19.000 -0.700 0.000 0.818 78 A HN 0.689 nan 8.150 nan 0.000 0.445 79 E N -1.183 118.940 120.200 -0.129 0.000 2.051 79 E HA -0.262 4.088 4.350 0.000 0.000 0.192 79 E C 2.049 178.648 176.600 -0.002 0.000 0.991 79 E CA 1.228 57.598 56.400 -0.050 0.000 0.799 79 E CB -0.380 29.297 29.700 -0.039 0.000 0.748 79 E HN 0.731 nan 8.360 nan 0.000 0.449 80 H N -0.210 118.825 119.070 -0.057 0.000 2.353 80 H HA -0.108 4.448 4.556 -0.001 0.000 0.298 80 H C 1.582 176.907 175.328 -0.006 0.000 1.103 80 H CA 1.783 57.815 56.048 -0.026 0.000 1.293 80 H CB 0.000 29.750 29.762 -0.020 0.000 1.372 80 H HN 0.317 nan 8.280 nan 0.000 0.501 81 A N -0.246 122.655 122.820 0.136 0.000 2.208 81 A HA 0.203 4.523 4.320 0.000 0.000 0.209 81 A C 1.779 179.397 177.584 0.058 0.000 1.161 81 A CA 1.020 53.134 52.037 0.127 0.000 0.782 81 A CB -0.468 18.655 19.000 0.204 0.000 0.816 81 A HN 0.631 nan 8.150 nan 0.000 0.477 82 G N -1.217 107.592 108.800 0.015 0.000 2.198 82 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 82 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 82 G C -0.017 174.902 174.900 0.032 0.000 1.042 82 G CA 0.766 45.869 45.100 0.006 0.000 0.791 82 G HN 0.444 nan 8.290 nan 0.000 0.502 83 M N -0.627 119.003 119.600 0.049 0.000 2.761 83 M HA 0.747 5.227 4.480 0.000 0.000 0.305 83 M C 0.338 176.669 176.300 0.053 0.000 1.235 83 M CA -0.459 54.899 55.300 0.096 0.000 0.850 83 M CB 2.246 34.993 32.600 0.246 0.000 1.744 83 M HN 0.488 nan 8.290 nan 0.000 0.480 84 A N 1.160 124.034 122.820 0.090 0.000 2.294 84 A HA 0.794 5.114 4.320 0.000 0.000 0.330 84 A C -0.609 177.043 177.584 0.112 0.000 1.133 84 A CA -0.707 51.364 52.037 0.056 0.000 0.836 84 A CB 0.596 19.626 19.000 0.050 0.000 1.190 84 A HN 0.823 nan 8.150 nan 0.000 0.492 85 L N 2.177 123.430 121.223 0.051 0.000 2.473 85 L HA 0.241 4.582 4.340 0.000 0.000 0.268 85 L C -1.474 175.466 176.870 0.117 0.000 1.215 85 L CA -1.321 53.585 54.840 0.109 0.000 0.823 85 L CB 0.232 42.310 42.059 0.031 0.000 1.099 85 L HN 0.577 nan 8.230 nan 0.000 0.483 86 P HA 0.129 nan 4.420 nan 0.000 0.272 86 P C -0.943 176.383 177.300 0.044 0.000 1.240 86 P CA -0.519 62.624 63.100 0.072 0.000 0.791 86 P CB 0.708 32.442 31.700 0.058 0.000 0.978 87 A N 1.717 124.554 122.820 0.029 0.000 2.407 87 A HA 0.118 4.438 4.320 0.000 0.000 0.248 87 A C 1.791 179.382 177.584 0.011 0.000 1.082 87 A CA -0.341 51.707 52.037 0.018 0.000 0.785 87 A CB -0.165 18.843 19.000 0.014 0.000 1.020 87 A HN 0.689 nan 8.150 nan 0.000 0.489 88 R N 0.466 120.969 120.500 0.005 0.000 2.103 88 R HA -0.222 4.118 4.340 0.000 0.000 0.242 88 R C 1.284 177.579 176.300 -0.008 0.000 1.142 88 R CA 2.448 58.545 56.100 -0.004 0.000 0.960 88 R CB -0.271 30.025 30.300 -0.007 0.000 0.858 88 R HN 0.928 nan 8.270 nan 0.000 0.439 89 D N -0.527 119.872 120.400 -0.002 0.000 2.269 89 D HA -0.164 4.477 4.640 0.000 0.000 0.208 89 D C 1.430 177.731 176.300 0.002 0.000 0.963 89 D CA 0.847 54.846 54.000 -0.000 0.000 0.864 89 D CB -0.205 40.599 40.800 0.007 0.000 0.936 89 D HN 0.257 nan 8.370 nan 0.000 0.505 90 Q N 0.155 119.957 119.800 0.003 0.000 2.187 90 Q HA 0.121 4.461 4.340 0.000 0.000 0.199 90 Q C 2.595 178.594 176.000 -0.002 0.000 0.957 90 Q CA 0.320 56.125 55.803 0.004 0.000 0.857 90 Q CB -0.049 28.693 28.738 0.007 0.000 0.929 90 Q HN 0.438 nan 8.270 nan 0.000 0.453 91 I N 0.009 120.576 120.570 -0.006 0.000 2.179 91 I HA -0.248 3.922 4.170 0.000 0.000 0.242 91 I C 2.230 178.329 176.117 -0.030 0.000 1.088 91 I CA 0.859 62.150 61.300 -0.015 0.000 1.357 91 I CB -0.264 37.727 38.000 -0.015 0.000 1.051 91 I HN -0.038 nan 8.210 nan 0.000 0.409 92 V N 1.163 121.052 119.914 -0.041 0.000 2.295 92 V HA -0.294 3.826 4.120 0.000 0.000 0.246 92 V C 2.625 178.703 176.094 -0.026 0.000 1.049 92 V CA 2.303 64.561 62.300 -0.070 0.000 1.024 92 V CB -0.837 30.936 31.823 -0.083 0.000 0.648 92 V HN 0.474 nan 8.190 nan 0.000 0.447 93 R N 0.670 121.172 120.500 0.003 0.000 2.081 93 R HA -0.181 4.159 4.340 0.000 0.000 0.235 93 R C 2.097 178.410 176.300 0.021 0.000 1.131 93 R CA 2.018 58.134 56.100 0.027 0.000 0.960 93 R CB -0.874 29.439 30.300 0.022 0.000 0.856 93 R HN 0.406 nan 8.270 nan 0.000 0.436 94 L N 0.551 121.778 121.223 0.006 0.000 2.013 94 L HA -0.112 4.228 4.340 0.000 0.000 0.212 94 L C 2.123 178.997 176.870 0.007 0.000 1.073 94 L CA 1.865 56.707 54.840 0.003 0.000 0.753 94 L CB -0.351 41.704 42.059 -0.006 0.000 0.890 94 L HN 0.380 nan 8.230 nan 0.000 0.432 95 I N -0.632 119.937 120.570 -0.001 0.000 2.202 95 I HA -0.243 3.927 4.170 0.000 0.000 0.242 95 I C 2.575 178.719 176.117 0.045 0.000 1.091 95 I CA 1.164 62.465 61.300 0.002 0.000 1.368 95 I CB -0.673 37.302 38.000 -0.042 0.000 1.058 95 I HN 0.343 nan 8.210 nan 0.000 0.410 96 A N 0.168 123.035 122.820 0.079 0.000 1.972 96 A HA -0.225 4.095 4.320 0.000 0.000 0.219 96 A C 1.829 179.465 177.584 0.087 0.000 1.169 96 A CA 1.849 53.985 52.037 0.165 0.000 0.635 96 A CB -0.541 18.611 19.000 0.252 0.000 0.810 96 A HN 0.340 nan 8.150 nan 0.000 0.446 97 D N -0.156 120.276 120.400 0.053 0.000 2.350 97 D HA -0.034 4.606 4.640 0.000 0.000 0.216 97 D C 1.538 177.856 176.300 0.029 0.000 0.968 97 D CA 0.573 54.593 54.000 0.033 0.000 0.894 97 D CB -0.143 40.671 40.800 0.023 0.000 0.909 97 D HN 0.482 nan 8.370 nan 0.000 0.520 98 L N 0.159 121.402 121.223 0.033 0.000 2.552 98 L HA 0.007 4.348 4.340 0.000 0.000 0.227 98 L C 0.730 177.621 176.870 0.034 0.000 1.146 98 L CA -0.074 54.783 54.840 0.028 0.000 0.858 98 L CB -0.154 41.920 42.059 0.024 0.000 0.969 98 L HN -0.153 nan 8.230 nan 0.000 0.451 99 D N 1.758 122.181 120.400 0.038 0.000 2.455 99 D HA 0.102 4.742 4.640 0.000 0.000 0.241 99 D C 0.069 176.408 176.300 0.064 0.000 1.138 99 D CA 0.545 54.568 54.000 0.038 0.000 0.877 99 D CB 0.574 41.364 40.800 -0.017 0.000 1.187 99 D HN 0.010 nan 8.370 nan 0.000 0.451 100 R N 3.004 123.558 120.500 0.091 0.000 2.647 100 R HA 0.243 4.583 4.340 0.000 0.000 0.260 100 R C -2.975 173.381 176.300 0.093 0.000 1.154 100 R CA -1.400 54.755 56.100 0.092 0.000 1.029 100 R CB 1.375 31.702 30.300 0.044 0.000 1.262 100 R HN 0.206 nan 8.270 nan 0.000 0.437 101 P HA 0.038 nan 4.420 nan 0.000 0.261 101 P C 0.498 177.799 177.300 0.002 0.000 1.173 101 P CA 1.887 64.993 63.100 0.009 0.000 0.760 101 P CB 0.734 32.383 31.700 -0.084 0.000 0.783 102 G N 2.003 110.803 108.800 0.000 0.000 2.241 102 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 102 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 102 G C 0.409 175.301 174.900 -0.014 0.000 0.998 102 G CA 0.095 45.187 45.100 -0.013 0.000 0.621 102 G HN 0.721 nan 8.290 nan 0.000 0.519 103 R N 0.294 120.794 120.500 0.001 0.000 2.531 103 R HA 0.700 5.040 4.340 0.000 0.000 0.273 103 R C -0.093 176.197 176.300 -0.017 0.000 1.070 103 R CA -0.514 55.582 56.100 -0.006 0.000 1.112 103 R CB 0.403 30.708 30.300 0.009 0.000 1.049 103 R HN 0.224 nan 8.270 nan 0.000 0.508 104 L N 3.470 124.674 121.223 -0.032 0.000 2.305 104 L HA 0.414 4.754 4.340 0.000 0.000 0.284 104 L C -1.079 175.772 176.870 -0.031 0.000 1.013 104 L CA -0.412 54.399 54.840 -0.047 0.000 0.819 104 L CB 2.056 44.064 42.059 -0.085 0.000 1.227 104 L HN 0.779 nan 8.230 nan 0.000 0.417 105 T N 5.838 120.381 114.554 -0.019 0.000 2.779 105 T HA 0.492 4.842 4.350 0.000 0.000 0.280 105 T C -0.155 174.536 174.700 -0.014 0.000 0.987 105 T CA -0.342 61.752 62.100 -0.010 0.000 0.966 105 T CB 1.113 69.984 68.868 0.005 0.000 0.933 105 T HN 0.366 nan 8.240 nan 0.000 0.442 106 L N 3.437 124.652 121.223 -0.012 0.000 2.282 106 L HA 0.570 4.911 4.340 0.000 0.000 0.288 106 L C -0.339 176.531 176.870 0.001 0.000 1.033 106 L CA -1.077 53.760 54.840 -0.005 0.000 0.807 106 L CB 1.304 43.363 42.059 -0.001 0.000 1.209 106 L HN 0.311 nan 8.230 nan 0.000 0.423 107 V N 2.852 122.767 119.914 0.002 0.000 2.333 107 V HA 0.194 4.314 4.120 0.000 0.000 0.274 107 V C 0.192 176.291 176.094 0.009 0.000 1.028 107 V CA -0.544 61.756 62.300 -0.001 0.000 0.851 107 V CB 1.290 33.106 31.823 -0.013 0.000 1.000 107 V HN 0.745 nan 8.190 nan 0.000 0.456 108 E N 3.923 124.130 120.200 0.012 0.000 2.200 108 E HA 0.533 4.884 4.350 0.000 0.000 0.283 108 E C 0.570 177.179 176.600 0.015 0.000 1.015 108 E CA -0.346 56.066 56.400 0.020 0.000 0.819 108 E CB 1.316 31.030 29.700 0.023 0.000 1.081 108 E HN 0.779 nan 8.360 nan 0.000 0.397 109 G N 2.530 111.341 108.800 0.018 0.000 2.621 109 G HA2 0.467 4.428 3.960 0.000 0.000 0.271 109 G HA3 0.467 4.428 3.960 0.000 0.000 0.271 109 G C -0.826 174.085 174.900 0.018 0.000 1.236 109 G CA -0.179 44.930 45.100 0.015 0.000 0.958 109 G HN 0.616 nan 8.290 nan 0.000 0.512 110 A N -0.441 122.391 122.820 0.019 0.000 2.273 110 A HA 0.771 5.091 4.320 0.000 0.000 0.315 110 A C 0.915 178.506 177.584 0.012 0.000 1.256 110 A CA 0.677 52.727 52.037 0.022 0.000 0.851 110 A CB 0.210 19.230 19.000 0.035 0.000 1.172 110 A HN 2.566 nan 8.150 nan 0.000 0.508 111 G N 2.023 110.828 108.800 0.009 0.000 2.564 111 G HA2 0.181 4.141 3.960 0.000 0.000 0.273 111 G HA3 0.181 4.141 3.960 0.000 0.000 0.273 111 G C 0.734 175.630 174.900 -0.007 0.000 1.242 111 G CA 0.213 45.312 45.100 -0.003 0.000 0.951 111 G HN 1.944 nan 8.290 nan 0.000 0.564 112 G N -1.871 106.916 108.800 -0.021 0.000 2.543 112 G HA2 0.594 4.554 3.960 0.000 0.000 0.290 112 G HA3 0.594 4.554 3.960 0.000 0.000 0.290 112 G C 1.217 176.108 174.900 -0.016 0.000 1.310 112 G CA 0.357 45.441 45.100 -0.026 0.000 1.025 112 G HN 1.399 nan 8.290 nan 0.000 0.502 113 L N -0.850 120.365 121.223 -0.014 0.000 2.079 113 L HA 0.047 4.387 4.340 0.000 0.000 0.210 113 L C 2.162 179.027 176.870 -0.008 0.000 1.081 113 L CA 1.635 56.471 54.840 -0.006 0.000 0.752 113 L CB -0.234 41.824 42.059 -0.002 0.000 0.896 113 L HN 0.423 nan 8.230 nan 0.000 0.433 114 L N -0.861 120.355 121.223 -0.012 0.000 2.741 114 L HA 0.190 4.530 4.340 0.000 0.000 0.237 114 L C 0.151 177.014 176.870 -0.011 0.000 1.178 114 L CA -0.637 54.197 54.840 -0.010 0.000 0.973 114 L CB 0.174 42.227 42.059 -0.010 0.000 1.255 114 L HN -0.144 nan 8.230 nan 0.000 0.498 115 V N 1.066 120.973 119.914 -0.012 0.000 2.673 115 V HA -0.088 4.032 4.120 0.000 0.000 0.303 115 V C 0.820 176.910 176.094 -0.006 0.000 1.046 115 V CA -0.019 62.275 62.300 -0.010 0.000 1.126 115 V CB 1.042 32.861 31.823 -0.007 0.000 0.934 115 V HN 0.346 nan 8.190 nan 0.000 0.487 116 E N 3.866 124.061 120.200 -0.009 0.000 2.299 116 E HA 0.146 4.496 4.350 0.000 0.000 0.272 116 E C 0.343 176.944 176.600 0.001 0.000 1.043 116 E CA -0.213 56.183 56.400 -0.007 0.000 0.895 116 E CB 0.559 30.251 29.700 -0.013 0.000 1.011 116 E HN 0.645 nan 8.360 nan 0.000 0.432 117 L N 3.276 124.503 121.223 0.008 0.000 2.425 117 L HA 0.394 4.734 4.340 0.000 0.000 0.215 117 L C 0.625 177.513 176.870 0.030 0.000 1.065 117 L CA 0.100 54.955 54.840 0.025 0.000 0.842 117 L CB 0.367 42.439 42.059 0.021 0.000 1.033 117 L HN 0.483 nan 8.230 nan 0.000 0.474 118 A N -0.219 122.610 122.820 0.015 0.000 2.572 118 A HA 0.545 4.866 4.320 0.000 0.000 0.295 118 A C -0.992 176.594 177.584 0.004 0.000 1.072 118 A CA -0.582 51.463 52.037 0.015 0.000 0.691 118 A CB 1.209 20.217 19.000 0.013 0.000 1.291 118 A HN 0.055 nan 8.150 nan 0.000 0.404 119 E N 1.322 121.524 120.200 0.004 0.000 2.343 119 E HA 0.417 4.767 4.350 0.000 0.000 0.269 119 E C -2.298 174.301 176.600 -0.001 0.000 1.047 119 E CA -1.446 54.953 56.400 -0.001 0.000 0.874 119 E CB 0.724 30.423 29.700 -0.002 0.000 1.033 119 E HN 0.395 nan 8.360 nan 0.000 0.409 120 P HA 0.197 nan 4.420 nan 0.000 0.294 120 P C 0.044 177.340 177.300 -0.005 0.000 1.389 120 P CA -0.360 62.737 63.100 -0.005 0.000 0.875 120 P CB 0.899 32.597 31.700 -0.004 0.000 1.018 121 G N 2.331 111.127 108.800 -0.007 0.000 2.176 121 G HA2 -0.204 3.757 3.960 0.000 0.000 0.252 121 G HA3 -0.204 3.757 3.960 0.000 0.000 0.252 121 G C -0.007 174.889 174.900 -0.006 0.000 1.024 121 G CA -0.200 44.896 45.100 -0.007 0.000 0.755 121 G HN 0.495 nan 8.290 nan 0.000 0.507 122 V N 1.665 121.575 119.914 -0.006 0.000 2.508 122 V HA 0.574 4.694 4.120 0.000 0.000 0.281 122 V C 1.179 177.270 176.094 -0.007 0.000 1.041 122 V CA 0.661 62.957 62.300 -0.007 0.000 1.016 122 V CB 0.974 32.793 31.823 -0.006 0.000 0.984 122 V HN 0.800 nan 8.190 nan 0.000 0.478 123 T N 2.257 116.806 114.554 -0.009 0.000 2.905 123 T HA 0.442 4.792 4.350 0.000 0.000 0.283 123 T C 1.083 175.776 174.700 -0.012 0.000 1.031 123 T CA -0.718 61.377 62.100 -0.008 0.000 1.002 123 T CB 1.270 70.134 68.868 -0.007 0.000 1.200 123 T HN 0.303 nan 8.240 nan 0.000 0.560 124 L N 0.158 121.375 121.223 -0.009 0.000 2.127 124 L HA -0.075 4.265 4.340 0.000 0.000 0.211 124 L C 3.006 179.866 176.870 -0.016 0.000 1.089 124 L CA 1.598 56.431 54.840 -0.012 0.000 0.757 124 L CB -0.427 41.629 42.059 -0.004 0.000 0.899 124 L HN 0.815 nan 8.230 nan 0.000 0.434 125 R N -0.127 120.366 120.500 -0.011 0.000 2.081 125 R HA -0.188 4.152 4.340 0.000 0.000 0.235 125 R C 1.816 178.105 176.300 -0.019 0.000 1.131 125 R CA 1.925 58.018 56.100 -0.011 0.000 0.960 125 R CB -0.102 30.195 30.300 -0.005 0.000 0.856 125 R HN 0.418 nan 8.270 nan 0.000 0.436 126 D N -0.136 120.252 120.400 -0.021 0.000 2.097 126 D HA -0.128 4.512 4.640 0.000 0.000 0.197 126 D C 1.994 178.265 176.300 -0.047 0.000 0.984 126 D CA 1.315 55.298 54.000 -0.028 0.000 0.826 126 D CB -0.182 40.604 40.800 -0.023 0.000 0.973 126 D HN 0.112 nan 8.370 nan 0.000 0.460 127 V N 1.970 121.853 119.914 -0.052 0.000 2.287 127 V HA -0.270 3.850 4.120 0.000 0.000 0.248 127 V C 2.665 178.696 176.094 -0.105 0.000 1.053 127 V CA 1.852 64.104 62.300 -0.080 0.000 1.027 127 V CB -0.924 30.861 31.823 -0.064 0.000 0.646 127 V HN 0.170 nan 8.190 nan 0.000 0.447 128 A N -0.121 122.658 122.820 -0.070 0.000 1.917 128 A HA -0.203 4.118 4.320 0.000 0.000 0.219 128 A C 2.386 179.926 177.584 -0.074 0.000 1.182 128 A CA 2.425 54.424 52.037 -0.063 0.000 0.633 128 A CB -0.753 18.231 19.000 -0.028 0.000 0.819 128 A HN 0.375 nan 8.150 nan 0.000 0.448 129 V N 0.449 120.327 119.914 -0.060 0.000 2.379 129 V HA -0.205 3.915 4.120 0.000 0.000 0.245 129 V C 2.107 178.149 176.094 -0.086 0.000 1.044 129 V CA 2.063 64.334 62.300 -0.049 0.000 1.036 129 V CB -0.854 30.953 31.823 -0.026 0.000 0.664 129 V HN 0.488 nan 8.190 nan 0.000 0.453 130 D N 0.746 121.068 120.400 -0.130 0.000 2.158 130 D HA -0.128 4.512 4.640 0.000 0.000 0.197 130 D C 1.723 177.751 176.300 -0.453 0.000 0.995 130 D CA 1.971 55.854 54.000 -0.195 0.000 0.846 130 D CB -0.127 40.558 40.800 -0.192 0.000 0.941 130 D HN 0.573 nan 8.370 nan 0.000 0.456 131 V N -3.610 115.974 119.914 -0.550 0.000 3.214 131 V HA 0.671 4.792 4.120 0.000 0.000 0.330 131 V C 0.735 176.643 176.094 -0.310 0.000 1.403 131 V CA 0.142 61.812 62.300 -1.049 0.000 1.143 131 V CB -0.204 31.113 31.823 -0.844 0.000 1.098 131 V HN 0.123 nan 8.190 nan 0.000 0.463 132 A N -0.236 122.532 122.820 -0.087 0.000 2.687 132 A HA 0.052 4.372 4.320 0.000 0.000 0.299 132 A C 0.665 178.272 177.584 0.038 0.000 1.497 132 A CA 0.872 52.941 52.037 0.054 0.000 0.751 132 A CB -1.859 17.254 19.000 0.188 0.000 1.048 132 A HN 2.321 nan 8.150 nan 0.000 0.464 133 A N -0.442 122.372 122.820 -0.009 0.000 2.312 133 A HA 0.907 5.227 4.320 0.000 0.000 0.326 133 A C 0.670 178.262 177.584 0.013 0.000 1.172 133 A CA 0.364 52.402 52.037 0.002 0.000 0.821 133 A CB 0.790 19.776 19.000 -0.023 0.000 1.166 133 A HN 2.268 nan 8.150 nan 0.000 0.493 134 A N 0.883 123.720 122.820 0.029 0.000 2.296 134 A HA 0.700 5.020 4.320 0.000 0.000 0.264 134 A C 0.484 178.095 177.584 0.045 0.000 1.097 134 A CA 0.200 52.263 52.037 0.043 0.000 0.811 134 A CB 0.264 19.303 19.000 0.064 0.000 1.072 134 A HN 2.202 nan 8.150 nan 0.000 0.495 135 A N 0.098 122.950 122.820 0.054 0.000 2.318 135 A HA 0.588 4.908 4.320 0.000 0.000 0.317 135 A C -0.756 176.877 177.584 0.081 0.000 1.159 135 A CA -0.434 51.636 52.037 0.056 0.000 0.799 135 A CB 0.585 19.608 19.000 0.038 0.000 1.194 135 A HN 1.154 nan 8.150 nan 0.000 0.479 136 L N 3.575 124.856 121.223 0.097 0.000 2.292 136 L HA 0.600 4.940 4.340 0.000 0.000 0.284 136 L C -0.688 176.235 176.870 0.088 0.000 1.065 136 L CA 0.038 54.951 54.840 0.122 0.000 0.806 136 L CB 1.546 43.709 42.059 0.173 0.000 1.175 136 L HN 0.405 nan 8.230 nan 0.000 0.431 137 V N 6.191 126.147 119.914 0.071 0.000 2.334 137 V HA 0.352 4.472 4.120 0.000 0.000 0.281 137 V C -0.159 175.966 176.094 0.051 0.000 1.016 137 V CA -0.780 61.551 62.300 0.052 0.000 0.832 137 V CB 1.436 33.281 31.823 0.036 0.000 0.999 137 V HN 0.514 nan 8.190 nan 0.000 0.439 138 V N 6.486 126.435 119.914 0.059 0.000 2.530 138 V HA 0.515 4.635 4.120 0.000 0.000 0.282 138 V C 0.253 176.377 176.094 0.050 0.000 1.048 138 V CA -0.145 62.191 62.300 0.060 0.000 0.997 138 V CB 1.417 33.284 31.823 0.073 0.000 0.987 138 V HN 0.762 nan 8.190 nan 0.000 0.477 139 V N 1.764 121.707 119.914 0.049 0.000 3.126 139 V HA 0.911 5.032 4.120 0.000 0.000 0.314 139 V C -0.017 176.120 176.094 0.071 0.000 1.138 139 V CA -0.369 61.966 62.300 0.057 0.000 1.034 139 V CB 2.091 33.942 31.823 0.047 0.000 1.075 139 V HN 0.880 nan 8.190 nan 0.000 0.442 140 T N -0.959 113.645 114.554 0.083 0.000 2.897 140 T HA 0.755 5.105 4.350 0.000 0.000 0.278 140 T C 0.686 175.452 174.700 0.112 0.000 0.981 140 T CA -0.133 62.024 62.100 0.095 0.000 0.973 140 T CB 1.645 70.564 68.868 0.084 0.000 1.092 140 T HN 1.765 nan 8.240 nan 0.000 0.543 141 A N 0.318 123.223 122.820 0.142 0.000 2.423 141 A HA 0.336 4.656 4.320 0.000 0.000 0.246 141 A C 0.213 177.855 177.584 0.096 0.000 1.278 141 A CA -0.419 51.724 52.037 0.176 0.000 0.903 141 A CB -0.489 18.717 19.000 0.344 0.000 0.997 141 A HN 0.796 nan 8.150 nan 0.000 0.510 142 D N -0.016 120.423 120.400 0.065 0.000 2.329 142 D HA 0.173 4.813 4.640 0.000 0.000 0.246 142 D C 0.343 176.656 176.300 0.022 0.000 1.111 142 D CA -0.298 53.723 54.000 0.034 0.000 0.941 142 D CB 0.623 41.444 40.800 0.034 0.000 1.169 142 D HN 0.130 nan 8.370 nan 0.000 0.441 143 L N 1.185 122.411 121.223 0.004 0.000 2.640 143 L HA 0.094 4.434 4.340 0.000 0.000 0.280 143 L C 1.371 178.222 176.870 -0.031 0.000 1.229 143 L CA 1.305 56.138 54.840 -0.013 0.000 0.919 143 L CB -0.207 41.843 42.059 -0.015 0.000 1.168 143 L HN 0.835 nan 8.230 nan 0.000 0.496 144 G N 2.474 111.232 108.800 -0.069 0.000 2.238 144 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 144 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 144 G C 0.917 175.699 174.900 -0.196 0.000 0.996 144 G CA 0.524 45.524 45.100 -0.167 0.000 0.632 144 G HN 0.645 nan 8.290 nan 0.000 0.503 145 T N 0.677 115.201 114.554 -0.051 0.000 2.821 145 T HA 0.112 4.462 4.350 0.000 0.000 0.267 145 T C 2.584 177.288 174.700 0.007 0.000 1.046 145 T CA 1.779 63.890 62.100 0.019 0.000 1.139 145 T CB -0.234 68.666 68.868 0.054 0.000 0.871 145 T HN 0.404 nan 8.240 nan 0.000 0.454 146 L N 1.214 122.425 121.223 -0.020 0.000 2.017 146 L HA -0.089 4.251 4.340 0.000 0.000 0.208 146 L C 2.678 179.539 176.870 -0.016 0.000 1.073 146 L CA 1.809 56.642 54.840 -0.012 0.000 0.745 146 L CB -0.743 41.306 42.059 -0.016 0.000 0.894 146 L HN 0.335 nan 8.230 nan 0.000 0.432 147 N N -0.164 118.498 118.700 -0.064 0.000 2.058 147 N HA -0.222 4.519 4.740 0.000 0.000 0.191 147 N C 1.875 177.402 175.510 0.027 0.000 1.037 147 N CA 1.750 54.766 53.050 -0.057 0.000 0.848 147 N CB -0.188 38.215 38.487 -0.140 0.000 1.021 147 N HN 0.383 nan 8.380 nan 0.000 0.422 148 H N -1.729 117.346 119.070 0.009 0.000 2.353 148 H HA -0.088 4.467 4.556 -0.001 0.000 0.300 148 H C 1.975 177.310 175.328 0.010 0.000 1.090 148 H CA 1.560 57.615 56.048 0.010 0.000 1.327 148 H CB -0.115 29.655 29.762 0.013 0.000 1.383 148 H HN 0.384 nan 8.280 nan 0.000 0.508 149 T N 0.046 114.679 114.554 0.132 0.000 2.904 149 T HA -0.102 4.248 4.350 0.000 0.000 0.267 149 T C 1.896 176.626 174.700 0.050 0.000 1.059 149 T CA 1.161 63.305 62.100 0.074 0.000 1.137 149 T CB 0.063 68.961 68.868 0.051 0.000 0.879 149 T HN 0.154 nan 8.240 nan 0.000 0.467 150 K N 0.420 120.846 120.400 0.043 0.000 2.057 150 K HA 0.157 4.478 4.320 0.000 0.000 0.207 150 K C 2.225 178.847 176.600 0.036 0.000 1.049 150 K CA 1.220 57.526 56.287 0.030 0.000 0.931 150 K CB -0.343 32.168 32.500 0.019 0.000 0.714 150 K HN 0.339 nan 8.250 nan 0.000 0.440 151 L N 0.171 121.426 121.223 0.054 0.000 2.056 151 L HA -0.194 4.146 4.340 0.000 0.000 0.207 151 L C 2.229 179.122 176.870 0.039 0.000 1.078 151 L CA 1.322 56.192 54.840 0.051 0.000 0.749 151 L CB -0.653 41.453 42.059 0.078 0.000 0.901 151 L HN 0.233 nan 8.230 nan 0.000 0.433 152 T N 0.226 114.805 114.554 0.042 0.000 2.708 152 T HA -0.138 4.212 4.350 0.000 0.000 0.266 152 T C 1.971 176.685 174.700 0.024 0.000 1.037 152 T CA 1.136 63.253 62.100 0.028 0.000 1.146 152 T CB -0.215 68.671 68.868 0.028 0.000 0.865 152 T HN 0.184 nan 8.240 nan 0.000 0.435 153 L N 0.607 121.846 121.223 0.025 0.000 2.083 153 L HA -0.090 4.250 4.340 0.000 0.000 0.209 153 L C 2.767 179.647 176.870 0.018 0.000 1.083 153 L CA 1.421 56.273 54.840 0.020 0.000 0.752 153 L CB -0.566 41.503 42.059 0.017 0.000 0.899 153 L HN 0.357 nan 8.230 nan 0.000 0.433 154 E N 0.149 120.360 120.200 0.018 0.000 2.072 154 E HA -0.206 4.144 4.350 0.000 0.000 0.191 154 E C 2.290 178.898 176.600 0.014 0.000 0.985 154 E CA 1.141 57.551 56.400 0.016 0.000 0.801 154 E CB -0.027 29.682 29.700 0.016 0.000 0.750 154 E HN 0.472 nan 8.360 nan 0.000 0.452 155 A N 0.974 123.803 122.820 0.015 0.000 1.933 155 A HA -0.168 4.152 4.320 0.000 0.000 0.218 155 A C 2.146 179.737 177.584 0.011 0.000 1.175 155 A CA 0.987 53.031 52.037 0.011 0.000 0.628 155 A CB -0.584 18.422 19.000 0.010 0.000 0.814 155 A HN 0.157 nan 8.150 nan 0.000 0.444 156 L N -0.808 120.422 121.223 0.013 0.000 1.994 156 L HA -0.217 4.123 4.340 0.000 0.000 0.208 156 L C 3.125 180.003 176.870 0.013 0.000 1.071 156 L CA 1.250 56.098 54.840 0.014 0.000 0.745 156 L CB -0.610 41.460 42.059 0.018 0.000 0.892 156 L HN 0.429 nan 8.230 nan 0.000 0.431 157 A N -0.078 122.750 122.820 0.014 0.000 1.978 157 A HA -0.189 4.131 4.320 0.000 0.000 0.220 157 A C 2.473 180.064 177.584 0.011 0.000 1.170 157 A CA 1.653 53.698 52.037 0.013 0.000 0.636 157 A CB -0.704 18.303 19.000 0.013 0.000 0.810 157 A HN 0.442 nan 8.150 nan 0.000 0.448 158 A N -1.232 121.594 122.820 0.010 0.000 2.076 158 A HA -0.127 4.193 4.320 0.000 0.000 0.220 158 A C 1.716 179.305 177.584 0.008 0.000 1.160 158 A CA 1.460 53.502 52.037 0.008 0.000 0.653 158 A CB -0.185 18.820 19.000 0.008 0.000 0.801 158 A HN 0.561 nan 8.150 nan 0.000 0.455 159 Q N -0.201 119.604 119.800 0.007 0.000 2.141 159 Q HA 0.067 4.407 4.340 0.000 0.000 0.248 159 Q C -0.625 175.380 176.000 0.008 0.000 0.834 159 Q CA 0.096 55.903 55.803 0.006 0.000 1.096 159 Q CB 0.382 29.122 28.738 0.003 0.000 1.189 159 Q HN 0.858 nan 8.270 nan 0.000 0.471 160 Q N -1.143 118.663 119.800 0.011 0.000 2.416 160 Q HA -0.151 4.189 4.340 0.000 0.000 0.319 160 Q C -0.621 175.388 176.000 0.015 0.000 1.318 160 Q CA 0.582 56.393 55.803 0.014 0.000 0.915 160 Q CB -2.959 25.788 28.738 0.014 0.000 1.184 160 Q HN 0.150 nan 8.270 nan 0.000 0.444 161 V N 1.275 121.198 119.914 0.014 0.000 2.368 161 V HA 0.241 4.361 4.120 0.000 0.000 0.266 161 V C 1.131 177.240 176.094 0.024 0.000 1.045 161 V CA 0.206 62.515 62.300 0.016 0.000 0.899 161 V CB 1.321 33.151 31.823 0.012 0.000 1.006 161 V HN 0.552 nan 8.190 nan 0.000 0.470 165 G N -1.163 107.660 108.800 0.038 0.000 2.373 165 G HA2 0.425 4.385 3.960 0.000 0.000 0.634 165 G HA3 0.425 4.385 3.960 0.000 0.000 0.634 165 G C -1.600 173.280 174.900 -0.033 0.000 1.267 165 G CA -0.315 44.752 45.100 -0.054 0.000 1.008 165 G HN 0.987 nan 8.290 nan 0.000 0.497 166 L N -0.565 120.611 121.223 -0.079 0.000 2.333 166 L HA 0.865 5.205 4.340 0.000 0.000 0.269 166 L C 0.289 177.121 176.870 -0.063 0.000 1.010 166 L CA -1.163 53.649 54.840 -0.047 0.000 0.818 166 L CB 1.816 43.841 42.059 -0.057 0.000 1.306 166 L HN 0.712 nan 8.230 nan 0.000 0.430 167 V N 3.175 123.079 119.914 -0.016 0.000 2.531 167 V HA 0.457 4.577 4.120 0.000 0.000 0.301 167 V C -0.068 176.011 176.094 -0.026 0.000 1.034 167 V CA -0.620 61.656 62.300 -0.038 0.000 0.865 167 V CB 2.064 33.921 31.823 0.056 0.000 0.995 167 V HN 0.499 nan 8.190 nan 0.000 0.424 168 I N 3.982 124.512 120.570 -0.066 0.000 2.421 168 I HA 0.198 4.368 4.170 0.000 0.000 0.291 168 I C 1.701 177.840 176.117 0.036 0.000 1.089 168 I CA 0.381 61.682 61.300 0.001 0.000 1.354 168 I CB 1.074 39.075 38.000 0.001 0.000 1.413 168 I HN 0.814 nan 8.210 nan 0.000 0.513 169 G N 4.028 112.869 108.800 0.068 0.000 2.422 169 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 169 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 169 G C 0.707 175.664 174.900 0.095 0.000 1.140 169 G CA 0.411 45.559 45.100 0.080 0.000 0.775 169 G HN 0.526 nan 8.290 nan 0.000 0.545 170 S N -0.787 114.985 115.700 0.120 0.000 2.776 170 S HA 0.436 4.906 4.470 0.000 0.000 0.284 170 S C -1.778 172.944 174.600 0.204 0.000 1.160 170 S CA -0.844 57.434 58.200 0.129 0.000 1.051 170 S CB 0.475 63.724 63.200 0.081 0.000 1.037 170 S HN 0.293 nan 8.310 nan 0.000 0.485 171 W N 8.342 129.629 121.300 -0.022 0.000 2.361 171 W HA 0.458 5.117 4.660 -0.000 0.000 0.314 171 W C -3.012 173.494 176.519 -0.021 0.000 1.041 171 W CA -2.390 54.938 57.345 -0.028 0.000 1.241 171 W CB 1.870 31.302 29.460 -0.046 0.000 1.279 171 W HN 0.453 nan 8.180 nan 0.000 0.436 172 P HA 0.100 nan 4.420 nan 0.000 0.285 172 P C -0.860 176.090 177.300 -0.584 0.000 1.259 172 P CA 0.136 62.950 63.100 -0.478 0.000 0.794 172 P CB 1.683 33.137 31.700 -0.410 0.000 0.940 173 D N 1.992 122.230 120.400 -0.270 0.000 2.193 173 D HA 0.390 5.030 4.640 0.000 0.000 0.249 173 D C -2.070 174.142 176.300 -0.146 0.000 1.034 173 D CA -1.670 52.228 54.000 -0.169 0.000 0.902 173 D CB -0.458 40.312 40.800 -0.049 0.000 1.182 173 D HN 0.135 nan 8.370 nan 0.000 0.436 174 P HA -0.105 nan 4.420 nan 0.000 0.044 174 P C -2.431 174.733 177.300 -0.227 0.000 0.733 174 P CA -0.035 62.983 63.100 -0.136 0.000 1.035 174 P CB -0.620 31.027 31.700 -0.088 0.000 1.855 175 P HA 0.210 nan 4.420 nan 0.000 0.276 175 P C 0.911 178.086 177.300 -0.208 0.000 1.253 175 P CA 0.251 63.101 63.100 -0.418 0.000 0.766 175 P CB 0.967 32.408 31.700 -0.432 0.000 0.845 176 G N 2.051 110.742 108.800 -0.183 0.000 2.611 176 G HA2 0.115 4.075 3.960 0.000 0.000 0.273 176 G HA3 0.115 4.075 3.960 0.000 0.000 0.273 176 G C 1.049 175.912 174.900 -0.062 0.000 1.305 176 G CA -0.681 44.359 45.100 -0.100 0.000 1.010 176 G HN 0.416 nan 8.290 nan 0.000 0.509 177 L N -0.573 120.629 121.223 -0.035 0.000 2.042 177 L HA -0.136 4.204 4.340 0.000 0.000 0.210 177 L C 3.042 179.911 176.870 -0.002 0.000 1.076 177 L CA 0.655 55.487 54.840 -0.012 0.000 0.749 177 L CB -0.742 41.311 42.059 -0.011 0.000 0.893 177 L HN 0.299 nan 8.230 nan 0.000 0.432 178 V N 0.158 120.065 119.914 -0.012 0.000 2.237 178 V HA -0.283 3.837 4.120 0.000 0.000 0.245 178 V C 2.794 178.902 176.094 0.024 0.000 1.046 178 V CA 1.903 64.204 62.300 0.001 0.000 1.007 178 V CB -0.946 30.872 31.823 -0.009 0.000 0.638 178 V HN 0.475 nan 8.190 nan 0.000 0.445 179 A N -0.008 122.810 122.820 -0.004 0.000 1.908 179 A HA -0.163 4.157 4.320 0.000 0.000 0.218 179 A C 2.432 180.129 177.584 0.188 0.000 1.181 179 A CA 2.333 54.388 52.037 0.031 0.000 0.627 179 A CB -0.916 17.963 19.000 -0.202 0.000 0.818 179 A HN 0.595 nan 8.150 nan 0.000 0.445 180 A N 0.103 122.996 122.820 0.120 0.000 1.883 180 A HA -0.158 4.163 4.320 0.000 0.000 0.217 180 A C 2.589 180.269 177.584 0.161 0.000 1.186 180 A CA 2.724 54.890 52.037 0.214 0.000 0.624 180 A CB -1.064 18.002 19.000 0.110 0.000 0.822 180 A HN 1.084 nan 8.150 nan 0.000 0.444 181 S N -0.225 115.530 115.700 0.091 0.000 2.406 181 S HA -0.148 4.322 4.470 0.000 0.000 0.228 181 S C 1.768 176.403 174.600 0.060 0.000 1.020 181 S CA 1.252 59.488 58.200 0.059 0.000 0.965 181 S CB -0.619 62.601 63.200 0.033 0.000 0.798 181 S HN 0.524 nan 8.310 nan 0.000 0.488 182 N N 2.044 120.792 118.700 0.080 0.000 2.104 182 N HA -0.085 4.655 4.740 0.000 0.000 0.190 182 N C 1.859 177.410 175.510 0.069 0.000 1.024 182 N CA 1.394 54.489 53.050 0.074 0.000 0.853 182 N CB -0.595 37.946 38.487 0.090 0.000 1.008 182 N HN 0.612 nan 8.380 nan 0.000 0.424 183 R N 0.606 121.174 120.500 0.113 0.000 2.081 183 R HA 0.003 4.343 4.340 0.000 0.000 0.235 183 R C 2.044 178.315 176.300 -0.049 0.000 1.131 183 R CA 1.505 57.597 56.100 -0.015 0.000 0.960 183 R CB -0.034 30.175 30.300 -0.152 0.000 0.856 183 R HN 0.092 nan 8.270 nan 0.000 0.436 184 S N 0.408 116.104 115.700 -0.006 0.000 2.368 184 S HA -0.123 4.347 4.470 0.000 0.000 0.225 184 S C 1.996 176.583 174.600 -0.021 0.000 1.030 184 S CA 1.146 59.334 58.200 -0.020 0.000 0.999 184 S CB -0.228 62.973 63.200 0.001 0.000 0.844 184 S HN 0.565 nan 8.310 nan 0.000 0.459 185 A N 1.459 124.276 122.820 -0.006 0.000 1.902 185 A HA 0.012 4.333 4.320 0.000 0.000 0.217 185 A C 2.132 179.705 177.584 -0.018 0.000 1.181 185 A CA 1.119 53.151 52.037 -0.008 0.000 0.623 185 A CB -0.743 18.258 19.000 0.001 0.000 0.818 185 A HN 0.438 nan 8.150 nan 0.000 0.443 186 L N -0.713 120.497 121.223 -0.022 0.000 2.046 186 L HA -0.190 4.150 4.340 0.000 0.000 0.208 186 L C 2.998 179.836 176.870 -0.054 0.000 1.077 186 L CA 1.097 55.917 54.840 -0.034 0.000 0.747 186 L CB -0.468 41.568 42.059 -0.038 0.000 0.896 186 L HN 0.416 nan 8.230 nan 0.000 0.432 187 A N -0.327 122.451 122.820 -0.070 0.000 2.067 187 A HA -0.153 4.167 4.320 0.000 0.000 0.219 187 A C 2.356 179.904 177.584 -0.060 0.000 1.158 187 A CA 1.172 53.159 52.037 -0.082 0.000 0.661 187 A CB -0.416 18.526 19.000 -0.097 0.000 0.801 187 A HN 0.335 nan 8.150 nan 0.000 0.452 188 R N -0.940 119.534 120.500 -0.043 0.000 2.200 188 R HA 0.181 4.521 4.340 0.000 0.000 0.208 188 R C 1.607 177.890 176.300 -0.027 0.000 1.033 188 R CA 0.894 56.975 56.100 -0.032 0.000 1.000 188 R CB -0.175 30.111 30.300 -0.023 0.000 0.906 188 R HN 0.564 nan 8.270 nan 0.000 0.462 189 I N 0.007 120.560 120.570 -0.027 0.000 2.339 189 I HA 0.001 4.172 4.170 0.000 0.000 0.245 189 I C 0.898 177.000 176.117 -0.026 0.000 1.096 189 I CA 0.404 61.692 61.300 -0.021 0.000 1.408 189 I CB 0.205 38.196 38.000 -0.015 0.000 1.092 189 I HN 0.034 nan 8.210 nan 0.000 0.423 190 A N -0.285 122.511 122.820 -0.040 0.000 2.602 190 A HA 0.601 4.921 4.320 0.000 0.000 0.290 190 A C -1.025 176.512 177.584 -0.079 0.000 1.114 190 A CA -0.625 51.382 52.037 -0.049 0.000 0.683 190 A CB 0.829 19.804 19.000 -0.040 0.000 1.281 190 A HN 0.013 nan 8.150 nan 0.000 0.416 191 M N 1.138 120.678 119.600 -0.099 0.000 2.269 191 M HA 0.299 4.779 4.480 0.000 0.000 0.350 191 M C -0.610 175.578 176.300 -0.187 0.000 1.429 191 M CA 0.391 55.600 55.300 -0.151 0.000 1.063 191 M CB 0.327 32.813 32.600 -0.189 0.000 1.841 191 M HN 0.349 nan 8.290 nan 0.000 0.455 192 V N 7.741 127.535 119.914 -0.200 0.000 2.339 192 V HA 0.222 4.342 4.120 0.000 0.000 0.261 192 V C 1.248 177.167 176.094 -0.292 0.000 1.058 192 V CA -0.563 61.601 62.300 -0.227 0.000 0.897 192 V CB 0.270 31.956 31.823 -0.228 0.000 1.052 192 V HN 0.790 nan 8.190 nan 0.000 0.480 193 R N 3.058 123.355 120.500 -0.338 0.000 2.115 193 R HA 0.245 4.585 4.340 0.000 0.000 0.226 193 R C 0.649 176.715 176.300 -0.389 0.000 1.100 193 R CA 1.065 56.910 56.100 -0.425 0.000 0.980 193 R CB -0.129 29.831 30.300 -0.567 0.000 0.875 193 R HN 0.741 nan 8.270 nan 0.000 0.445 194 A N -0.766 121.785 122.820 -0.449 0.000 2.608 194 A HA 0.729 5.049 4.320 0.000 0.000 0.292 194 A C -1.676 175.655 177.584 -0.422 0.000 1.066 194 A CA -0.185 51.492 52.037 -0.601 0.000 0.676 194 A CB 1.549 19.792 19.000 -1.261 0.000 1.277 194 A HN 0.102 nan 8.150 nan 0.000 0.413 195 A N 1.564 124.147 122.820 -0.395 0.000 2.466 195 A HA 0.622 4.942 4.320 0.000 0.000 0.291 195 A C -0.668 176.819 177.584 -0.163 0.000 1.234 195 A CA -0.307 51.548 52.037 -0.303 0.000 0.752 195 A CB 0.010 18.660 19.000 -0.584 0.000 1.153 195 A HN 0.818 nan 8.150 nan 0.000 0.458 196 L N 3.248 124.422 121.223 -0.083 0.000 2.410 196 L HA 0.231 4.572 4.340 0.000 0.000 0.273 196 L C -2.113 174.805 176.870 0.080 0.000 1.144 196 L CA -1.669 53.150 54.840 -0.034 0.000 0.863 196 L CB 0.772 42.829 42.059 -0.004 0.000 1.140 196 L HN 0.396 nan 8.230 nan 0.000 0.463 197 P HA -0.036 nan 4.420 nan 0.000 0.264 197 P C -0.321 177.031 177.300 0.086 0.000 1.183 197 P CA -0.051 63.114 63.100 0.108 0.000 0.763 197 P CB 0.562 32.298 31.700 0.061 0.000 0.807 198 A N 3.656 126.520 122.820 0.073 0.000 2.531 198 A HA 0.393 4.713 4.320 0.000 0.000 0.236 198 A C 1.619 179.231 177.584 0.046 0.000 1.062 198 A CA 0.853 52.918 52.037 0.047 0.000 0.760 198 A CB -1.218 17.783 19.000 0.002 0.000 0.995 198 A HN 0.882 nan 8.150 nan 0.000 0.501 199 G N 0.472 109.305 108.800 0.055 0.000 2.195 199 G HA2 -0.016 3.944 3.960 0.000 0.000 0.246 199 G HA3 -0.016 3.944 3.960 0.000 0.000 0.246 199 G C 1.271 176.228 174.900 0.095 0.000 0.984 199 G CA 1.141 46.278 45.100 0.061 0.000 0.633 199 G HN 2.030 nan 8.290 nan 0.000 0.525 200 A N 0.534 123.425 122.820 0.119 0.000 1.958 200 A HA 0.233 4.553 4.320 0.000 0.000 0.221 200 A C 2.788 180.557 177.584 0.308 0.000 1.178 200 A CA 2.885 55.037 52.037 0.193 0.000 0.642 200 A CB -0.826 18.274 19.000 0.167 0.000 0.816 200 A HN 1.894 nan 8.150 nan 0.000 0.453 201 A N -0.160 122.783 122.820 0.206 0.000 2.121 201 A HA 0.057 4.377 4.320 0.000 0.000 0.218 201 A C 2.184 179.806 177.584 0.064 0.000 1.154 201 A CA 1.789 53.904 52.037 0.130 0.000 0.679 201 A CB -0.607 18.440 19.000 0.078 0.000 0.795 201 A HN 1.054 nan 8.150 nan 0.000 0.458 202 S N -0.899 114.851 115.700 0.083 0.000 2.556 202 S HA 0.376 4.846 4.470 0.000 0.000 0.216 202 S C 0.357 174.999 174.600 0.069 0.000 0.970 202 S CA -0.504 57.727 58.200 0.052 0.000 0.912 202 S CB -0.547 62.677 63.200 0.041 0.000 0.790 202 S HN 0.336 nan 8.310 nan 0.000 0.504 203 L N 2.389 123.690 121.223 0.129 0.000 2.439 203 L HA 0.351 4.691 4.340 0.000 0.000 0.269 203 L C 0.318 177.257 176.870 0.115 0.000 1.179 203 L CA -0.460 54.473 54.840 0.155 0.000 0.828 203 L CB 0.287 42.507 42.059 0.268 0.000 1.106 203 L HN 0.188 nan 8.230 nan 0.000 0.467 204 D N 0.703 121.159 120.400 0.094 0.000 2.411 204 D HA 0.188 4.828 4.640 0.000 0.000 0.251 204 D C 0.811 177.174 176.300 0.106 0.000 1.201 204 D CA 0.028 54.066 54.000 0.062 0.000 0.996 204 D CB 1.216 42.042 40.800 0.044 0.000 1.101 204 D HN 0.604 nan 8.370 nan 0.000 0.504 205 A N 0.689 123.551 122.820 0.070 0.000 1.892 205 A HA -0.136 4.184 4.320 0.000 0.000 0.218 205 A C 2.006 179.677 177.584 0.145 0.000 1.188 205 A CA 2.444 54.541 52.037 0.100 0.000 0.631 205 A CB -1.179 17.852 19.000 0.052 0.000 0.822 205 A HN 0.624 nan 8.150 nan 0.000 0.447 206 G N -0.419 108.441 108.800 0.100 0.000 2.433 206 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 206 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 206 G C 1.192 176.150 174.900 0.096 0.000 1.186 206 G CA 1.169 46.321 45.100 0.085 0.000 0.779 206 G HN 0.463 nan 8.290 nan 0.000 0.543 207 D N -0.051 120.410 120.400 0.101 0.000 2.144 207 D HA -0.094 4.546 4.640 0.000 0.000 0.199 207 D C 2.002 178.369 176.300 0.112 0.000 0.984 207 D CA 0.498 54.552 54.000 0.091 0.000 0.834 207 D CB -0.309 40.543 40.800 0.087 0.000 0.955 207 D HN 0.279 nan 8.370 nan 0.000 0.465 208 F N 1.737 121.708 119.950 0.035 0.000 2.134 208 F HA -0.163 4.364 4.527 0.000 0.000 0.299 208 F C 2.281 178.113 175.800 0.053 0.000 1.097 208 F CA 1.440 59.466 58.000 0.044 0.000 1.264 208 F CB -0.198 38.827 39.000 0.042 0.000 1.001 208 F HN -0.074 nan 8.300 nan 0.000 0.479 209 A N 0.187 123.101 122.820 0.156 0.000 1.902 209 A HA -0.101 4.220 4.320 0.000 0.000 0.217 209 A C 2.404 179.987 177.584 -0.001 0.000 1.181 209 A CA 1.873 53.956 52.037 0.076 0.000 0.623 209 A CB -1.555 17.507 19.000 0.103 0.000 0.818 209 A HN 0.473 nan 8.150 nan 0.000 0.443 210 A N -0.826 121.997 122.820 0.005 0.000 1.877 210 A HA -0.145 4.175 4.320 0.000 0.000 0.216 210 A C 2.226 179.784 177.584 -0.044 0.000 1.186 210 A CA 2.034 54.067 52.037 -0.007 0.000 0.620 210 A CB -0.552 18.453 19.000 0.008 0.000 0.822 210 A HN 0.523 nan 8.150 nan 0.000 0.443 211 M N 0.463 120.008 119.600 -0.092 0.000 2.080 211 M HA -0.139 4.341 4.480 0.000 0.000 0.260 211 M C 2.059 178.260 176.300 -0.164 0.000 1.068 211 M CA 2.512 57.726 55.300 -0.142 0.000 1.109 211 M CB -1.007 31.471 32.600 -0.203 0.000 1.342 211 M HN 0.386 nan 8.290 nan 0.000 0.405 212 S N 0.885 116.448 115.700 -0.228 0.000 2.383 212 S HA -0.013 4.457 4.470 0.000 0.000 0.227 212 S C 2.051 176.700 174.600 0.082 0.000 1.026 212 S CA 1.215 59.357 58.200 -0.096 0.000 0.981 212 S CB -0.529 62.589 63.200 -0.138 0.000 0.818 212 S HN 0.677 nan 8.310 nan 0.000 0.472 213 A N 1.359 124.200 122.820 0.035 0.000 1.969 213 A HA 0.217 4.537 4.320 0.000 0.000 0.218 213 A C 2.269 179.888 177.584 0.059 0.000 1.169 213 A CA 1.512 53.588 52.037 0.065 0.000 0.635 213 A CB -0.803 18.220 19.000 0.037 0.000 0.810 213 A HN 0.506 nan 8.150 nan 0.000 0.445 214 A N -0.553 122.275 122.820 0.014 0.000 2.016 214 A HA 0.373 4.693 4.320 0.000 0.000 0.217 214 A C 2.353 179.915 177.584 -0.036 0.000 1.162 214 A CA 1.470 53.503 52.037 -0.006 0.000 0.662 214 A CB -0.629 18.357 19.000 -0.023 0.000 0.812 214 A HN 0.876 nan 8.150 nan 0.000 0.450 215 A N -1.046 121.732 122.820 -0.070 0.000 1.930 215 A HA 0.355 4.675 4.320 0.000 0.000 0.215 215 A C 0.608 178.006 177.584 -0.311 0.000 1.176 215 A CA 0.323 52.228 52.037 -0.221 0.000 0.632 215 A CB -0.279 18.528 19.000 -0.321 0.000 0.819 215 A HN 0.363 nan 8.150 nan 0.000 0.445 216 F N 0.039 119.992 119.950 0.006 0.000 2.425 216 F HA 0.378 4.905 4.527 -0.000 0.000 0.331 216 F C 0.213 176.057 175.800 0.073 0.000 1.085 216 F CA -1.039 57.001 58.000 0.067 0.000 1.028 216 F CB 0.873 39.969 39.000 0.161 0.000 1.177 216 F HN -0.002 nan 8.300 nan 0.000 0.487 217 D N 2.115 122.695 120.400 0.300 0.000 2.358 217 D HA 0.033 4.673 4.640 0.000 0.000 0.258 217 D C 1.303 177.762 176.300 0.265 0.000 1.223 217 D CA 0.126 54.259 54.000 0.221 0.000 0.886 217 D CB 0.710 41.619 40.800 0.181 0.000 1.120 217 D HN 0.571 nan 8.370 nan 0.000 0.482 218 R N 3.698 124.297 120.500 0.165 0.000 2.105 218 R HA -0.206 4.134 4.340 0.000 0.000 0.239 218 R C 1.091 177.446 176.300 0.092 0.000 1.135 218 R CA 1.467 57.636 56.100 0.114 0.000 0.967 218 R CB -0.003 30.339 30.300 0.069 0.000 0.861 218 R HN 0.373 nan 8.270 nan 0.000 0.442 219 N N -0.142 118.622 118.700 0.108 0.000 2.120 219 N HA -0.196 4.544 4.740 0.000 0.000 0.188 219 N C 1.065 176.646 175.510 0.119 0.000 1.024 219 N CA 1.458 54.562 53.050 0.090 0.000 0.852 219 N CB -0.548 37.993 38.487 0.090 0.000 1.003 219 N HN 0.398 nan 8.380 nan 0.000 0.424 220 W N 1.524 122.838 121.300 0.023 0.000 2.379 220 W HA -0.091 4.569 4.660 0.000 0.000 0.307 220 W C 1.894 178.412 176.519 -0.002 0.000 1.200 220 W CA 1.001 58.359 57.345 0.021 0.000 1.297 220 W CB -0.541 28.948 29.460 0.048 0.000 1.140 220 W HN -0.207 nan 8.180 nan 0.000 0.507 221 V N 1.701 121.546 119.914 -0.115 0.000 2.233 221 V HA -0.330 3.790 4.120 0.000 0.000 0.247 221 V C 2.560 178.456 176.094 -0.330 0.000 1.050 221 V CA 2.619 64.684 62.300 -0.392 0.000 1.010 221 V CB -1.911 29.813 31.823 -0.164 0.000 0.637 221 V HN 0.334 nan 8.190 nan 0.000 0.444 222 A N 0.394 123.116 122.820 -0.163 0.000 2.024 222 A HA -0.109 4.211 4.320 0.000 0.000 0.220 222 A C 2.235 179.730 177.584 -0.149 0.000 1.164 222 A CA 1.885 53.847 52.037 -0.125 0.000 0.643 222 A CB -0.985 17.979 19.000 -0.059 0.000 0.806 222 A HN 0.601 nan 8.150 nan 0.000 0.451 223 G N -1.039 107.652 108.800 -0.181 0.000 2.920 223 G HA2 0.160 4.121 3.960 0.000 0.000 0.208 223 G HA3 0.160 4.121 3.960 0.000 0.000 0.208 223 G C 1.280 176.045 174.900 -0.225 0.000 1.159 223 G CA 0.324 45.329 45.100 -0.158 0.000 0.784 223 G HN 0.431 nan 8.290 nan 0.000 0.535 224 L N 0.810 121.820 121.223 -0.356 0.000 2.201 224 L HA -0.046 4.294 4.340 0.000 0.000 0.212 224 L C 2.533 179.287 176.870 -0.193 0.000 1.105 224 L CA 0.773 55.400 54.840 -0.355 0.000 0.775 224 L CB -0.036 41.730 42.059 -0.488 0.000 0.913 224 L HN 0.268 nan 8.230 nan 0.000 0.440 225 V N -3.340 116.481 119.914 -0.155 0.000 3.596 225 V HA 0.502 4.622 4.120 0.000 0.000 0.289 225 V C 0.932 176.988 176.094 -0.064 0.000 1.336 225 V CA -0.012 62.232 62.300 -0.095 0.000 1.137 225 V CB -1.097 30.676 31.823 -0.084 0.000 0.966 225 V HN 0.414 nan 8.190 nan 0.000 0.428 226 G N 0.000 108.761 108.800 -0.065 0.000 5.446 226 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 226 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 226 G CA 0.000 45.076 45.100 -0.039 0.000 0.502 226 G HN 0.000 nan 8.290 nan 0.000 0.925