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_A 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 0.000 175.784 175.800 -0.027 0.000 0.967 -3 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 -3 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 -2 Q N 1.668 121.384 119.800 -0.139 0.000 2.279 -2 Q HA 0.497 4.835 4.340 -0.004 0.000 0.256 -2 Q C -0.079 175.695 176.000 -0.377 0.000 0.937 -2 Q CA 0.042 55.692 55.803 -0.255 0.000 0.933 -2 Q CB 1.821 30.511 28.738 -0.080 0.000 1.189 -2 Q HN 0.889 nan 8.270 nan 0.000 0.417 -1 S N 2.491 117.876 115.700 -0.525 0.000 2.593 -1 S HA 0.113 4.581 4.470 -0.004 0.000 0.217 -1 S C 0.252 174.524 174.600 -0.547 0.000 0.966 -1 S CA -0.117 57.743 58.200 -0.566 0.000 0.914 -1 S CB -0.044 62.780 63.200 -0.627 0.000 0.776 -1 S HN 0.730 nan 8.310 nan 0.000 0.523 0 H N 0.734 119.746 119.070 -0.097 0.000 2.908 0 H HA 0.469 5.024 4.556 -0.002 0.000 0.350 0 H C -0.084 175.221 175.328 -0.037 0.000 1.217 0 H CA -0.929 55.087 56.048 -0.052 0.000 1.168 0 H CB 1.527 31.255 29.762 -0.057 0.000 1.891 0 H HN 0.343 nan 8.280 nan 0.000 0.566 1 M N 0.076 119.748 119.600 0.121 0.000 2.241 1 M HA 0.352 4.830 4.480 -0.004 0.000 0.335 1 M C -0.370 175.945 176.300 0.025 0.000 1.122 1 M CA -0.067 55.261 55.300 0.047 0.000 1.164 1 M CB 0.422 33.042 32.600 0.035 0.000 1.459 1 M HN 0.187 nan 8.290 nan 0.000 0.461 2 T N 3.954 118.504 114.554 -0.007 0.000 2.780 2 T HA 0.545 4.892 4.350 -0.004 0.000 0.294 2 T C -0.078 174.609 174.700 -0.021 0.000 0.949 2 T CA -0.404 61.681 62.100 -0.024 0.000 1.074 2 T CB 0.132 68.966 68.868 -0.057 0.000 0.910 2 T HN 0.507 nan 8.240 nan 0.000 0.501 3 I N 4.678 125.240 120.570 -0.014 0.000 2.339 3 I HA 0.395 4.563 4.170 -0.004 0.000 0.290 3 I C -0.443 175.675 176.117 0.002 0.000 0.994 3 I CA -0.729 60.567 61.300 -0.007 0.000 1.191 3 I CB 1.199 39.197 38.000 -0.004 0.000 1.343 3 I HN 0.323 nan 8.210 nan 0.000 0.458 4 L N 6.965 128.192 121.223 0.008 0.000 2.313 4 L HA 0.466 4.803 4.340 -0.004 0.000 0.283 4 L C -0.012 176.879 176.870 0.035 0.000 1.013 4 L CA -1.101 53.758 54.840 0.032 0.000 0.816 4 L CB 1.852 43.940 42.059 0.049 0.000 1.236 4 L HN 0.414 nan 8.230 nan 0.000 0.419 5 V N 1.931 121.868 119.914 0.038 0.000 2.530 5 V HA 0.359 4.477 4.120 -0.004 0.000 0.282 5 V C 0.056 176.181 176.094 0.052 0.000 1.048 5 V CA -0.449 61.874 62.300 0.038 0.000 0.997 5 V CB 1.378 33.220 31.823 0.031 0.000 0.987 5 V HN 0.440 nan 8.190 nan 0.000 0.477 6 V N 5.293 125.239 119.914 0.053 0.000 2.294 6 V HA 0.432 4.550 4.120 -0.004 0.000 0.272 6 V C 0.545 176.672 176.094 0.054 0.000 1.027 6 V CA 0.285 62.624 62.300 0.066 0.000 0.823 6 V CB 0.640 32.509 31.823 0.076 0.000 1.030 6 V HN 1.169 nan 8.190 nan 0.000 0.457 7 T N 3.345 117.929 114.554 0.050 0.000 2.889 7 T HA 0.870 5.218 4.350 -0.004 0.000 0.278 7 T C 0.099 174.822 174.700 0.039 0.000 0.995 7 T CA 0.112 62.235 62.100 0.038 0.000 0.966 7 T CB 1.831 70.718 68.868 0.030 0.000 1.237 7 T HN 0.859 nan 8.240 nan 0.000 0.591 8 G N -0.322 108.495 108.800 0.027 0.000 2.660 8 G HA2 0.453 4.411 3.960 -0.004 0.000 0.294 8 G HA3 0.453 4.411 3.960 -0.004 0.000 0.294 8 G C 0.724 175.630 174.900 0.008 0.000 1.369 8 G CA 0.094 45.209 45.100 0.025 0.000 0.912 8 G HN 0.785 nan 8.290 nan 0.000 0.479 9 T N -2.287 112.275 114.554 0.013 0.000 3.072 9 T HA 0.432 4.780 4.350 -0.004 0.000 0.266 9 T C 1.190 175.830 174.700 -0.099 0.000 1.127 9 T CA 1.286 63.381 62.100 -0.007 0.000 1.107 9 T CB -0.020 68.888 68.868 0.068 0.000 0.910 9 T HN 1.583 nan 8.240 nan 0.000 0.513 10 G N 0.720 109.483 108.800 -0.062 0.000 2.450 10 G HA2 0.465 4.422 3.960 -0.004 0.000 0.273 10 G HA3 0.465 4.422 3.960 -0.004 0.000 0.273 10 G C -0.876 174.006 174.900 -0.031 0.000 1.221 10 G CA -0.257 44.792 45.100 -0.085 0.000 0.900 10 G HN 0.512 nan 8.290 nan 0.000 0.483 11 T N -2.276 112.263 114.554 -0.025 0.000 2.922 11 T HA 0.521 4.868 4.350 -0.004 0.000 0.285 11 T C 1.298 176.004 174.700 0.010 0.000 1.005 11 T CA 0.898 62.995 62.100 -0.003 0.000 1.061 11 T CB 1.122 69.987 68.868 -0.005 0.000 1.007 11 T HN 2.563 nan 8.240 nan 0.000 0.502 12 G N 0.811 109.622 108.800 0.019 0.000 2.249 12 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.273 12 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.273 12 G C 0.585 175.507 174.900 0.036 0.000 1.036 12 G CA 0.525 45.641 45.100 0.027 0.000 0.824 12 G HN 1.882 nan 8.290 nan 0.000 0.504 13 V N -3.630 116.307 119.914 0.039 0.000 3.506 13 V HA 0.624 4.742 4.120 -0.004 0.000 0.263 13 V C 1.774 177.903 176.094 0.059 0.000 1.203 13 V CA 1.153 63.483 62.300 0.049 0.000 1.133 13 V CB 0.144 31.996 31.823 0.048 0.000 0.802 13 V HN 2.197 nan 8.190 nan 0.000 0.459 14 G N 0.633 109.469 108.800 0.059 0.000 2.141 14 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.164 14 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.164 14 G C 0.534 175.484 174.900 0.084 0.000 1.009 14 G CA 0.262 45.406 45.100 0.074 0.000 0.677 14 G HN 0.438 nan 8.290 nan 0.000 0.508 15 K N -0.355 120.087 120.400 0.071 0.000 2.103 15 K HA -0.105 4.212 4.320 -0.004 0.000 0.207 15 K C 2.506 179.158 176.600 0.087 0.000 1.048 15 K CA 1.877 58.210 56.287 0.076 0.000 0.930 15 K CB -0.177 32.358 32.500 0.059 0.000 0.716 15 K HN 0.412 nan 8.250 nan 0.000 0.444 16 T N 0.848 115.448 114.554 0.077 0.000 2.732 16 T HA -0.098 4.250 4.350 -0.004 0.000 0.261 16 T C 1.894 176.658 174.700 0.106 0.000 1.040 16 T CA 1.032 63.175 62.100 0.071 0.000 1.145 16 T CB -0.262 68.633 68.868 0.046 0.000 0.866 16 T HN 0.027 nan 8.240 nan 0.000 0.427 17 V N 1.618 121.610 119.914 0.130 0.000 2.469 17 V HA -0.149 3.968 4.120 -0.004 0.000 0.251 17 V C 2.428 178.691 176.094 0.282 0.000 1.064 17 V CA 1.483 63.916 62.300 0.221 0.000 1.066 17 V CB -0.489 31.468 31.823 0.223 0.000 0.667 17 V HN 0.336 nan 8.190 nan 0.000 0.461 18 V N -0.917 119.123 119.914 0.209 0.000 2.307 18 V HA -0.278 3.840 4.120 -0.004 0.000 0.245 18 V C 2.594 178.830 176.094 0.237 0.000 1.045 18 V CA 2.292 64.732 62.300 0.234 0.000 1.024 18 V CB -0.853 31.081 31.823 0.186 0.000 0.651 18 V HN 0.709 nan 8.190 nan 0.000 0.449 19 C N 0.311 119.713 119.300 0.170 0.000 2.413 19 C HA -0.162 4.296 4.460 -0.004 0.000 0.276 19 C C 3.115 178.194 174.990 0.149 0.000 1.236 19 C CA 0.962 60.057 59.018 0.129 0.000 1.735 19 C CB -1.390 26.402 27.740 0.087 0.000 2.031 19 C HN 0.642 nan 8.230 nan 0.000 0.474 20 A N 0.299 123.237 122.820 0.195 0.000 1.902 20 A HA 0.042 4.360 4.320 -0.004 0.000 0.217 20 A C 2.341 180.195 177.584 0.449 0.000 1.181 20 A CA 2.215 54.403 52.037 0.251 0.000 0.623 20 A CB -0.857 18.231 19.000 0.146 0.000 0.818 20 A HN 0.597 nan 8.150 nan 0.000 0.443 21 A N -0.731 122.376 122.820 0.477 0.000 1.897 21 A HA 0.073 4.391 4.320 -0.004 0.000 0.215 21 A C 2.106 179.836 177.584 0.243 0.000 1.181 21 A CA 1.604 53.840 52.037 0.333 0.000 0.620 21 A CB -0.574 18.581 19.000 0.258 0.000 0.821 21 A HN 0.667 nan 8.150 nan 0.000 0.443 22 L N -0.049 121.246 121.223 0.119 0.000 2.056 22 L HA -0.007 4.331 4.340 -0.004 0.000 0.207 22 L C 2.610 179.383 176.870 -0.163 0.000 1.078 22 L CA 2.107 56.757 54.840 -0.316 0.000 0.749 22 L CB -1.038 40.869 42.059 -0.254 0.000 0.901 22 L HN 0.343 nan 8.230 nan 0.000 0.433 23 A N -1.275 121.537 122.820 -0.014 0.000 1.883 23 A HA -0.279 4.039 4.320 -0.004 0.000 0.217 23 A C 2.550 180.147 177.584 0.022 0.000 1.186 23 A CA 2.274 54.312 52.037 0.002 0.000 0.624 23 A CB -1.334 17.692 19.000 0.043 0.000 0.822 23 A HN 0.564 nan 8.150 nan 0.000 0.444 24 S N -0.495 115.264 115.700 0.099 0.000 2.359 24 S HA -0.077 4.391 4.470 -0.004 0.000 0.224 24 S C 2.213 176.843 174.600 0.051 0.000 1.035 24 S CA 1.798 60.069 58.200 0.118 0.000 1.018 24 S CB -0.584 62.764 63.200 0.246 0.000 0.876 24 S HN 0.904 nan 8.310 nan 0.000 0.448 25 A N 1.483 124.315 122.820 0.019 0.000 1.883 25 A HA 0.131 4.449 4.320 -0.004 0.000 0.217 25 A C 2.507 180.056 177.584 -0.059 0.000 1.186 25 A CA 2.086 54.118 52.037 -0.009 0.000 0.624 25 A CB -1.494 17.492 19.000 -0.024 0.000 0.822 25 A HN 0.822 nan 8.150 nan 0.000 0.444 26 A N -0.471 122.279 122.820 -0.117 0.000 1.902 26 A HA -0.158 4.160 4.320 -0.004 0.000 0.217 26 A C 2.237 179.784 177.584 -0.060 0.000 1.181 26 A CA 1.603 53.571 52.037 -0.115 0.000 0.623 26 A CB -0.471 18.439 19.000 -0.150 0.000 0.818 26 A HN 0.542 nan 8.150 nan 0.000 0.443 27 R N -0.577 119.903 120.500 -0.033 0.000 2.091 27 R HA -0.168 4.169 4.340 -0.004 0.000 0.238 27 R C 2.420 178.717 176.300 -0.005 0.000 1.136 27 R CA 1.857 57.950 56.100 -0.012 0.000 0.959 27 R CB -0.312 29.992 30.300 0.008 0.000 0.856 27 R HN 0.690 nan 8.270 nan 0.000 0.437 28 Q N -0.567 119.235 119.800 0.003 0.000 2.291 28 Q HA -0.032 4.306 4.340 -0.004 0.000 0.205 28 Q C 1.715 177.715 176.000 -0.001 0.000 0.970 28 Q CA 1.146 56.955 55.803 0.010 0.000 0.876 28 Q CB 0.139 28.891 28.738 0.023 0.000 0.935 28 Q HN 0.335 nan 8.270 nan 0.000 0.455 29 A N 0.015 122.826 122.820 -0.015 0.000 2.238 29 A HA 0.275 4.593 4.320 -0.004 0.000 0.208 29 A C 1.475 179.044 177.584 -0.025 0.000 1.177 29 A CA 0.790 52.814 52.037 -0.022 0.000 0.804 29 A CB -0.239 18.736 19.000 -0.041 0.000 0.823 29 A HN 0.444 nan 8.150 nan 0.000 0.482 30 G N -1.158 107.629 108.800 -0.022 0.000 2.157 30 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.239 30 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.239 30 G C 0.037 174.921 174.900 -0.027 0.000 0.982 30 G CA 0.169 45.257 45.100 -0.021 0.000 0.650 30 G HN 0.445 nan 8.290 nan 0.000 0.527 31 I N 1.226 121.774 120.570 -0.037 0.000 2.365 31 I HA 0.321 4.489 4.170 -0.004 0.000 0.291 31 I C 0.254 176.350 176.117 -0.035 0.000 1.004 31 I CA -0.726 60.548 61.300 -0.043 0.000 1.311 31 I CB 1.239 39.197 38.000 -0.070 0.000 1.401 31 I HN 0.075 nan 8.210 nan 0.000 0.491 32 D N 5.972 126.356 120.400 -0.027 0.000 2.383 32 D HA 0.254 4.892 4.640 -0.004 0.000 0.252 32 D C -0.863 175.422 176.300 -0.024 0.000 1.166 32 D CA 0.159 54.147 54.000 -0.020 0.000 0.879 32 D CB 0.912 41.704 40.800 -0.012 0.000 1.164 32 D HN 0.096 nan 8.370 nan 0.000 0.462 33 V N 2.909 122.811 119.914 -0.020 0.000 2.495 33 V HA 0.741 4.859 4.120 -0.004 0.000 0.298 33 V C 0.219 176.306 176.094 -0.011 0.000 1.031 33 V CA -1.005 61.282 62.300 -0.021 0.000 0.871 33 V CB 1.313 33.122 31.823 -0.023 0.000 0.988 33 V HN 0.740 nan 8.190 nan 0.000 0.432 34 A N 4.385 127.199 122.820 -0.009 0.000 2.337 34 A HA 0.901 5.219 4.320 -0.004 0.000 0.329 34 A C -0.788 176.795 177.584 -0.002 0.000 1.146 34 A CA -0.562 51.472 52.037 -0.004 0.000 0.800 34 A CB 1.585 20.584 19.000 -0.002 0.000 1.220 34 A HN 0.667 nan 8.150 nan 0.000 0.472 35 V N 0.823 120.738 119.914 0.002 0.000 2.628 35 V HA 0.578 4.696 4.120 -0.004 0.000 0.306 35 V C -0.413 175.684 176.094 0.005 0.000 1.045 35 V CA -0.556 61.748 62.300 0.006 0.000 0.905 35 V CB 1.446 33.276 31.823 0.012 0.000 0.997 35 V HN 1.085 nan 8.190 nan 0.000 0.436 36 C N 5.032 124.336 119.300 0.008 0.000 2.431 36 C HA 0.783 5.240 4.460 -0.004 0.000 0.321 36 C C -0.513 174.483 174.990 0.009 0.000 1.202 36 C CA -0.820 58.202 59.018 0.006 0.000 1.398 36 C CB 1.008 28.751 27.740 0.006 0.000 2.047 36 C HN 0.976 nan 8.230 nan 0.000 0.465 37 K N 7.265 127.668 120.400 0.004 0.000 2.592 37 K HA 0.459 4.777 4.320 -0.004 0.000 0.212 37 K C -1.757 174.844 176.600 0.001 0.000 1.013 37 K CA -1.287 55.004 56.287 0.007 0.000 1.034 37 K CB 1.199 33.702 32.500 0.005 0.000 1.292 37 K HN 0.498 nan 8.250 nan 0.000 0.521 38 P HA -0.095 nan 4.420 nan 0.000 0.220 38 P C -0.296 177.008 177.300 0.008 0.000 1.148 38 P CA 0.496 63.600 63.100 0.006 0.000 0.803 38 P CB 0.345 32.054 31.700 0.016 0.000 0.782 39 V N 0.495 120.424 119.914 0.025 0.000 2.524 39 V HA 0.341 4.458 4.120 -0.004 0.000 0.297 39 V C -0.558 175.566 176.094 0.049 0.000 1.035 39 V CA -0.538 61.794 62.300 0.053 0.000 0.867 39 V CB 1.758 33.651 31.823 0.117 0.000 1.004 39 V HN -0.082 nan 8.190 nan 0.000 0.426 40 Q N 3.546 123.356 119.800 0.017 0.000 2.325 40 Q HA 0.696 5.034 4.340 -0.004 0.000 0.270 40 Q C -0.212 175.828 176.000 0.067 0.000 1.020 40 Q CA -0.224 55.593 55.803 0.022 0.000 0.785 40 Q CB 1.999 30.725 28.738 -0.020 0.000 1.259 40 Q HN 0.954 nan 8.270 nan 0.000 0.452 41 T N 0.149 114.763 114.554 0.100 0.000 2.949 41 T HA 0.747 5.095 4.350 -0.004 0.000 0.287 41 T C 0.723 175.460 174.700 0.062 0.000 1.034 41 T CA -0.112 62.064 62.100 0.127 0.000 1.018 41 T CB 1.453 70.401 68.868 0.134 0.000 1.135 41 T HN 1.283 nan 8.240 nan 0.000 0.532 42 G N 0.459 109.290 108.800 0.053 0.000 2.143 42 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.248 42 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.248 42 G C 0.858 175.768 174.900 0.017 0.000 0.991 42 G CA 1.124 46.238 45.100 0.023 0.000 0.689 42 G HN 1.599 nan 8.290 nan 0.000 0.522 43 T N -2.648 111.919 114.554 0.023 0.000 2.915 43 T HA 0.268 4.616 4.350 -0.004 0.000 0.269 43 T C 2.436 177.141 174.700 0.009 0.000 1.071 43 T CA 1.726 63.831 62.100 0.008 0.000 1.132 43 T CB -0.196 68.670 68.868 -0.004 0.000 0.878 43 T HN 1.410 nan 8.240 nan 0.000 0.479 44 A N 2.300 125.129 122.820 0.015 0.000 2.168 44 A HA 0.084 4.402 4.320 -0.004 0.000 0.215 44 A C 2.250 179.837 177.584 0.005 0.000 1.152 44 A CA 0.832 52.877 52.037 0.013 0.000 0.716 44 A CB -0.473 18.538 19.000 0.019 0.000 0.794 44 A HN 0.757 nan 8.150 nan 0.000 0.465 45 R N -2.151 118.351 120.500 0.003 0.000 2.393 45 R HA 0.452 4.790 4.340 -0.004 0.000 0.244 45 R C 1.097 177.397 176.300 0.001 0.000 0.920 45 R CA 0.695 56.795 56.100 -0.000 0.000 1.076 45 R CB -0.301 29.997 30.300 -0.003 0.000 1.119 45 R HN 0.526 nan 8.270 nan 0.000 0.524 46 G N 0.129 108.929 108.800 0.001 0.000 2.194 46 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.236 46 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.236 46 G C -0.687 174.212 174.900 -0.002 0.000 0.987 46 G CA -0.034 45.065 45.100 -0.001 0.000 0.635 46 G HN 0.382 nan 8.290 nan 0.000 0.520 47 D N 1.353 121.754 120.400 0.001 0.000 2.493 47 D HA 0.467 5.105 4.640 -0.004 0.000 0.240 47 D C -0.081 176.218 176.300 -0.002 0.000 1.142 47 D CA 0.876 54.877 54.000 0.001 0.000 0.872 47 D CB 1.102 41.906 40.800 0.007 0.000 1.173 47 D HN 0.229 nan 8.370 nan 0.000 0.467 48 D N 1.572 121.969 120.400 -0.005 0.000 2.362 48 D HA 0.056 4.693 4.640 -0.004 0.000 0.232 48 D C -0.177 176.117 176.300 -0.009 0.000 1.329 48 D CA -0.435 53.559 54.000 -0.009 0.000 0.944 48 D CB 0.589 41.381 40.800 -0.014 0.000 1.471 48 D HN -0.026 nan 8.370 nan 0.000 0.533 49 D N 1.923 122.321 120.400 -0.004 0.000 2.144 49 D HA -0.110 4.528 4.640 -0.004 0.000 0.200 49 D C 2.000 178.297 176.300 -0.006 0.000 0.978 49 D CA 0.403 54.403 54.000 0.000 0.000 0.833 49 D CB 0.528 41.334 40.800 0.011 0.000 0.961 49 D HN 0.326 nan 8.370 nan 0.000 0.470 50 L N 0.991 122.209 121.223 -0.008 0.000 2.056 50 L HA -0.038 4.300 4.340 -0.004 0.000 0.207 50 L C 2.390 179.249 176.870 -0.019 0.000 1.078 50 L CA 1.132 55.966 54.840 -0.011 0.000 0.749 50 L CB -1.278 40.774 42.059 -0.012 0.000 0.901 50 L HN -0.061 nan 8.230 nan 0.000 0.433 51 A N -1.094 121.713 122.820 -0.021 0.000 1.930 51 A HA -0.236 4.081 4.320 -0.004 0.000 0.217 51 A C 2.335 179.896 177.584 -0.038 0.000 1.175 51 A CA 1.629 53.650 52.037 -0.027 0.000 0.627 51 A CB -0.513 18.473 19.000 -0.023 0.000 0.815 51 A HN 0.497 nan 8.150 nan 0.000 0.443 52 E N -0.214 119.963 120.200 -0.038 0.000 2.110 52 E HA -0.128 4.220 4.350 -0.004 0.000 0.193 52 E C 1.836 178.385 176.600 -0.086 0.000 0.988 52 E CA 1.352 57.717 56.400 -0.058 0.000 0.804 52 E CB -0.097 29.577 29.700 -0.043 0.000 0.745 52 E HN 0.322 nan 8.360 nan 0.000 0.458 53 V N 0.557 120.437 119.914 -0.057 0.000 2.358 53 V HA -0.192 3.926 4.120 -0.004 0.000 0.246 53 V C 2.364 178.418 176.094 -0.066 0.000 1.047 53 V CA 1.874 64.140 62.300 -0.056 0.000 1.035 53 V CB -0.874 30.943 31.823 -0.011 0.000 0.658 53 V HN 0.506 nan 8.190 nan 0.000 0.452 54 G N -0.373 108.397 108.800 -0.049 0.000 2.459 54 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.217 54 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.217 54 G C 1.716 176.577 174.900 -0.065 0.000 1.183 54 G CA 0.837 45.911 45.100 -0.044 0.000 0.776 54 G HN 0.383 nan 8.290 nan 0.000 0.552 55 R N -0.288 120.164 120.500 -0.080 0.000 2.115 55 R HA -0.069 4.269 4.340 -0.004 0.000 0.239 55 R C 2.720 178.923 176.300 -0.162 0.000 1.133 55 R CA 1.592 57.633 56.100 -0.099 0.000 0.935 55 R CB -0.654 29.587 30.300 -0.098 0.000 0.853 55 R HN 0.355 nan 8.270 nan 0.000 0.433 56 L N -0.747 120.313 121.223 -0.272 0.000 2.027 56 L HA -0.111 4.227 4.340 -0.004 0.000 0.206 56 L C 2.373 178.986 176.870 -0.427 0.000 1.074 56 L CA 1.423 55.918 54.840 -0.574 0.000 0.745 56 L CB -0.267 41.219 42.059 -0.955 0.000 0.898 56 L HN 0.268 nan 8.230 nan 0.000 0.433 57 A N -1.464 121.244 122.820 -0.187 0.000 2.288 57 A HA 0.383 4.701 4.320 -0.004 0.000 0.216 57 A C 1.600 179.201 177.584 0.028 0.000 1.199 57 A CA 0.617 52.669 52.037 0.025 0.000 0.891 57 A CB 0.249 19.308 19.000 0.098 0.000 0.923 57 A HN 0.466 nan 8.150 nan 0.000 0.500 58 G N -0.681 108.111 108.800 -0.014 0.000 2.143 58 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.248 58 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.248 58 G C 0.202 175.103 174.900 0.001 0.000 0.991 58 G CA 0.181 45.280 45.100 -0.003 0.000 0.689 58 G HN 0.770 nan 8.290 nan 0.000 0.522 59 V N 1.175 121.088 119.914 -0.001 0.000 2.572 59 V HA 0.415 4.533 4.120 -0.004 0.000 0.291 59 V C 1.832 177.923 176.094 -0.005 0.000 1.039 59 V CA 1.308 63.608 62.300 0.001 0.000 1.055 59 V CB 1.287 33.112 31.823 0.003 0.000 0.969 59 V HN 0.771 nan 8.190 nan 0.000 0.482 60 T N 1.256 115.808 114.554 -0.004 0.000 3.000 60 T HA 0.097 4.445 4.350 -0.004 0.000 0.248 60 T C 0.767 175.464 174.700 -0.006 0.000 1.034 60 T CA -0.060 62.037 62.100 -0.006 0.000 1.060 60 T CB 0.013 68.878 68.868 -0.005 0.000 0.983 60 T HN 0.540 nan 8.240 nan 0.000 0.482 61 Q N 1.728 121.525 119.800 -0.004 0.000 2.664 61 Q HA 0.494 4.831 4.340 -0.004 0.000 0.223 61 Q C -1.155 174.842 176.000 -0.004 0.000 1.298 61 Q CA 0.003 55.803 55.803 -0.004 0.000 0.965 61 Q CB -0.069 28.668 28.738 -0.003 0.000 1.510 61 Q HN 0.538 nan 8.270 nan 0.000 0.567 62 L N 1.293 122.512 121.223 -0.006 0.000 2.325 62 L HA 0.731 5.069 4.340 -0.004 0.000 0.281 62 L C -0.358 176.508 176.870 -0.008 0.000 1.004 62 L CA -0.898 53.938 54.840 -0.007 0.000 0.823 62 L CB 1.592 43.646 42.059 -0.009 0.000 1.236 62 L HN 0.343 nan 8.230 nan 0.000 0.415 63 A N 2.679 125.495 122.820 -0.006 0.000 2.293 63 A HA 0.807 5.125 4.320 -0.004 0.000 0.312 63 A C 0.068 177.645 177.584 -0.011 0.000 1.309 63 A CA -0.297 51.736 52.037 -0.008 0.000 0.839 63 A CB 0.967 19.965 19.000 -0.004 0.000 1.155 63 A HN 0.741 nan 8.150 nan 0.000 0.501 64 G N 0.231 109.021 108.800 -0.017 0.000 2.597 64 G HA2 0.625 4.583 3.960 -0.004 0.000 0.317 64 G HA3 0.625 4.583 3.960 -0.004 0.000 0.317 64 G C -0.002 174.880 174.900 -0.031 0.000 1.230 64 G CA -0.292 44.793 45.100 -0.025 0.000 0.996 64 G HN 0.749 nan 8.290 nan 0.000 0.490 65 L N -1.400 119.795 121.223 -0.046 0.000 3.189 65 L HA 0.559 4.897 4.340 -0.004 0.000 0.167 65 L C 0.575 177.386 176.870 -0.098 0.000 1.284 65 L CA 0.277 55.086 54.840 -0.052 0.000 0.916 65 L CB -0.159 41.883 42.059 -0.029 0.000 1.792 65 L HN 0.629 nan 8.230 nan 0.000 0.559 66 A N 1.926 124.668 122.820 -0.130 0.000 2.301 66 A HA 0.674 4.992 4.320 -0.004 0.000 0.312 66 A C -0.687 176.655 177.584 -0.404 0.000 1.182 66 A CA -0.400 51.454 52.037 -0.304 0.000 0.826 66 A CB 0.380 19.227 19.000 -0.255 0.000 1.134 66 A HN 0.464 nan 8.150 nan 0.000 0.501 67 R N 2.015 122.181 120.500 -0.558 0.000 2.532 67 R HA 0.546 4.884 4.340 -0.004 0.000 0.297 67 R C -2.072 173.909 176.300 -0.531 0.000 0.984 67 R CA -0.528 55.321 56.100 -0.418 0.000 0.884 67 R CB 1.173 31.361 30.300 -0.187 0.000 1.182 67 R HN 0.611 nan 8.270 nan 0.000 0.442 68 Y N 1.853 122.158 120.300 0.008 0.000 2.364 68 Y HA 0.327 4.874 4.550 -0.004 0.000 0.340 68 Y C -1.716 174.188 175.900 0.006 0.000 0.975 68 Y CA -2.706 55.402 58.100 0.013 0.000 1.089 68 Y CB 1.806 40.275 38.460 0.015 0.000 1.192 68 Y HN 0.372 nan 8.280 nan 0.000 0.454 69 P HA -0.165 nan 4.420 nan 0.000 0.215 69 P C -0.086 177.240 177.300 0.044 0.000 1.157 69 P CA 1.521 64.669 63.100 0.080 0.000 0.874 69 P CB 0.326 32.079 31.700 0.088 0.000 0.790 70 Q N 0.047 119.861 119.800 0.022 0.000 2.288 70 Q HA 0.152 4.490 4.340 -0.004 0.000 0.254 70 Q C -2.018 173.966 176.000 -0.026 0.000 0.932 70 Q CA -2.110 53.654 55.803 -0.065 0.000 0.902 70 Q CB -0.216 28.392 28.738 -0.217 0.000 1.203 70 Q HN 0.214 nan 8.270 nan 0.000 0.415 71 P HA 0.027 nan 4.420 nan 0.000 0.235 71 P C -0.591 176.694 177.300 -0.024 0.000 1.765 71 P CA 0.473 63.564 63.100 -0.015 0.000 1.034 71 P CB -0.285 31.406 31.700 -0.016 0.000 1.984 72 M N -1.028 118.559 119.600 -0.023 0.000 2.812 72 M HA 0.773 5.251 4.480 -0.004 0.000 0.285 72 M C -0.371 175.920 176.300 -0.016 0.000 1.216 72 M CA -1.586 53.698 55.300 -0.028 0.000 0.749 72 M CB 0.967 33.538 32.600 -0.049 0.000 1.756 72 M HN -0.157 nan 8.290 nan 0.000 0.439 73 A N 1.017 123.823 122.820 -0.024 0.000 2.540 73 A HA 0.320 4.638 4.320 -0.004 0.000 0.239 73 A C -1.887 175.666 177.584 -0.051 0.000 1.061 73 A CA -0.866 51.156 52.037 -0.025 0.000 0.758 73 A CB -0.928 18.055 19.000 -0.028 0.000 0.991 73 A HN 0.670 nan 8.150 nan 0.000 0.502 74 P HA -0.318 nan 4.420 nan 0.000 0.217 74 P C 1.765 178.912 177.300 -0.256 0.000 1.162 74 P CA 2.838 65.870 63.100 -0.112 0.000 0.901 74 P CB 0.037 31.733 31.700 -0.006 0.000 0.793 75 A N -0.360 122.372 122.820 -0.148 0.000 1.892 75 A HA -0.225 4.093 4.320 -0.004 0.000 0.218 75 A C 2.362 179.860 177.584 -0.143 0.000 1.188 75 A CA 2.782 54.735 52.037 -0.140 0.000 0.631 75 A CB -1.639 17.317 19.000 -0.074 0.000 0.822 75 A HN 0.255 nan 8.150 nan 0.000 0.447 76 A N -0.864 121.894 122.820 -0.103 0.000 1.970 76 A HA 0.350 4.668 4.320 -0.004 0.000 0.216 76 A C 2.436 179.983 177.584 -0.062 0.000 1.170 76 A CA 1.618 53.619 52.037 -0.061 0.000 0.645 76 A CB -0.791 18.188 19.000 -0.035 0.000 0.816 76 A HN 1.020 nan 8.150 nan 0.000 0.447 77 A N 0.010 122.756 122.820 -0.123 0.000 1.930 77 A HA 0.241 4.558 4.320 -0.004 0.000 0.217 77 A C 2.456 179.927 177.584 -0.188 0.000 1.175 77 A CA 1.789 53.764 52.037 -0.103 0.000 0.627 77 A CB -0.876 18.090 19.000 -0.056 0.000 0.815 77 A HN 0.909 nan 8.150 nan 0.000 0.443 78 A N -0.183 122.322 122.820 -0.525 0.000 1.873 78 A HA -0.164 4.154 4.320 -0.004 0.000 0.215 78 A C 1.991 179.484 177.584 -0.153 0.000 1.186 78 A CA 1.896 53.599 52.037 -0.556 0.000 0.616 78 A CB -0.578 17.991 19.000 -0.718 0.000 0.823 78 A HN 0.618 nan 8.150 nan 0.000 0.442 79 E N -1.065 119.068 120.200 -0.111 0.000 2.085 79 E HA -0.288 4.060 4.350 -0.004 0.000 0.194 79 E C 1.829 178.432 176.600 0.005 0.000 0.994 79 E CA 1.600 57.976 56.400 -0.040 0.000 0.801 79 E CB -0.294 29.386 29.700 -0.033 0.000 0.743 79 E HN 0.805 nan 8.360 nan 0.000 0.453 80 H N -0.871 118.169 119.070 -0.050 0.000 2.387 80 H HA -0.024 4.530 4.556 -0.004 0.000 0.299 80 H C 1.539 176.867 175.328 0.001 0.000 1.090 80 H CA 1.725 57.761 56.048 -0.020 0.000 1.332 80 H CB -0.004 29.749 29.762 -0.015 0.000 1.386 80 H HN 0.237 nan 8.280 nan 0.000 0.516 81 A N -0.547 122.350 122.820 0.129 0.000 2.208 81 A HA 0.268 4.586 4.320 -0.004 0.000 0.209 81 A C 1.797 179.412 177.584 0.051 0.000 1.161 81 A CA 0.731 52.836 52.037 0.112 0.000 0.782 81 A CB -0.649 18.461 19.000 0.184 0.000 0.816 81 A HN 0.703 nan 8.150 nan 0.000 0.477 82 G N -0.970 107.839 108.800 0.015 0.000 2.221 82 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.265 82 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.265 82 G C 0.069 174.990 174.900 0.034 0.000 1.041 82 G CA 0.866 45.970 45.100 0.006 0.000 0.807 82 G HN 0.454 nan 8.290 nan 0.000 0.502 83 M N -0.701 118.933 119.600 0.056 0.000 2.849 83 M HA 0.786 5.263 4.480 -0.004 0.000 0.299 83 M C 0.470 176.804 176.300 0.056 0.000 1.223 83 M CA -0.320 55.039 55.300 0.098 0.000 0.856 83 M CB 1.954 34.694 32.600 0.234 0.000 1.680 83 M HN 0.498 nan 8.290 nan 0.000 0.506 84 A N 0.557 123.434 122.820 0.095 0.000 2.346 84 A HA 0.843 5.161 4.320 -0.004 0.000 0.313 84 A C -0.899 176.749 177.584 0.107 0.000 1.140 84 A CA -0.783 51.286 52.037 0.054 0.000 0.826 84 A CB 0.900 19.929 19.000 0.048 0.000 1.332 84 A HN 0.779 nan 8.150 nan 0.000 0.457 85 L N 1.755 123.007 121.223 0.048 0.000 2.436 85 L HA 0.311 4.648 4.340 -0.004 0.000 0.265 85 L C -1.558 175.384 176.870 0.120 0.000 1.168 85 L CA -1.544 53.358 54.840 0.104 0.000 0.815 85 L CB 0.593 42.669 42.059 0.027 0.000 1.109 85 L HN 0.577 nan 8.230 nan 0.000 0.462 86 P HA 0.130 nan 4.420 nan 0.000 0.273 86 P C -0.911 176.421 177.300 0.053 0.000 1.250 86 P CA -0.484 62.665 63.100 0.082 0.000 0.793 86 P CB 0.622 32.364 31.700 0.071 0.000 1.011 87 A N 0.938 123.780 122.820 0.037 0.000 2.304 87 A HA 0.202 4.520 4.320 -0.004 0.000 0.271 87 A C 1.750 179.348 177.584 0.023 0.000 1.091 87 A CA -0.439 51.613 52.037 0.026 0.000 0.812 87 A CB -0.022 18.989 19.000 0.019 0.000 1.056 87 A HN 0.637 nan 8.150 nan 0.000 0.489 88 R N -0.167 120.343 120.500 0.018 0.000 2.091 88 R HA -0.160 4.177 4.340 -0.004 0.000 0.238 88 R C 0.870 177.177 176.300 0.011 0.000 1.136 88 R CA 2.185 58.293 56.100 0.014 0.000 0.959 88 R CB -0.196 30.110 30.300 0.010 0.000 0.856 88 R HN 0.870 nan 8.270 nan 0.000 0.437 89 D N 0.102 120.508 120.400 0.009 0.000 2.178 89 D HA -0.158 4.480 4.640 -0.004 0.000 0.202 89 D C 1.872 178.176 176.300 0.007 0.000 0.974 89 D CA 1.127 55.130 54.000 0.006 0.000 0.841 89 D CB -0.007 40.796 40.800 0.005 0.000 0.953 89 D HN 0.492 nan 8.370 nan 0.000 0.478 90 Q N 0.271 120.078 119.800 0.010 0.000 2.119 90 Q HA -0.066 4.272 4.340 -0.004 0.000 0.201 90 Q C 2.452 178.457 176.000 0.009 0.000 0.972 90 Q CA 0.697 56.506 55.803 0.010 0.000 0.847 90 Q CB 0.130 28.876 28.738 0.013 0.000 0.903 90 Q HN 0.355 nan 8.270 nan 0.000 0.433 91 I N -0.024 120.554 120.570 0.012 0.000 2.202 91 I HA -0.236 3.932 4.170 -0.004 0.000 0.242 91 I C 2.189 178.310 176.117 0.007 0.000 1.091 91 I CA 0.798 62.105 61.300 0.012 0.000 1.368 91 I CB -0.248 37.763 38.000 0.017 0.000 1.058 91 I HN 0.034 nan 8.210 nan 0.000 0.410 92 V N 0.968 120.886 119.914 0.006 0.000 2.343 92 V HA -0.295 3.823 4.120 -0.004 0.000 0.247 92 V C 2.640 178.734 176.094 -0.000 0.000 1.051 92 V CA 1.997 64.298 62.300 0.001 0.000 1.036 92 V CB -0.819 31.003 31.823 -0.001 0.000 0.654 92 V HN 0.426 nan 8.190 nan 0.000 0.451 93 R N -0.163 120.338 120.500 0.001 0.000 2.081 93 R HA -0.175 4.163 4.340 -0.004 0.000 0.235 93 R C 2.318 178.619 176.300 0.002 0.000 1.131 93 R CA 1.817 57.917 56.100 0.001 0.000 0.960 93 R CB -0.387 29.914 30.300 0.002 0.000 0.856 93 R HN 0.461 nan 8.270 nan 0.000 0.436 94 L N 1.037 122.261 121.223 0.002 0.000 2.042 94 L HA -0.156 4.182 4.340 -0.004 0.000 0.210 94 L C 1.941 178.812 176.870 0.002 0.000 1.076 94 L CA 1.743 56.583 54.840 0.001 0.000 0.749 94 L CB -0.204 41.855 42.059 0.000 0.000 0.893 94 L HN 0.257 nan 8.230 nan 0.000 0.432 95 I N -0.651 119.921 120.570 0.002 0.000 2.233 95 I HA -0.191 3.977 4.170 -0.004 0.000 0.243 95 I C 2.575 178.694 176.117 0.003 0.000 1.093 95 I CA 1.041 62.342 61.300 0.003 0.000 1.380 95 I CB -0.623 37.378 38.000 0.002 0.000 1.067 95 I HN 0.326 nan 8.210 nan 0.000 0.413 96 A N 0.225 123.045 122.820 0.001 0.000 1.972 96 A HA -0.222 4.096 4.320 -0.004 0.000 0.219 96 A C 1.829 179.419 177.584 0.010 0.000 1.169 96 A CA 1.788 53.825 52.037 0.001 0.000 0.635 96 A CB -0.547 18.450 19.000 -0.006 0.000 0.810 96 A HN 0.326 nan 8.150 nan 0.000 0.446 97 D N -0.142 120.263 120.400 0.008 0.000 2.309 97 D HA -0.066 4.572 4.640 -0.004 0.000 0.212 97 D C 1.457 177.765 176.300 0.013 0.000 0.968 97 D CA 0.711 54.718 54.000 0.011 0.000 0.882 97 D CB -0.160 40.643 40.800 0.006 0.000 0.918 97 D HN 0.486 nan 8.370 nan 0.000 0.503 98 L N 0.102 121.333 121.223 0.013 0.000 2.591 98 L HA 0.043 4.381 4.340 -0.004 0.000 0.228 98 L C 0.529 177.412 176.870 0.021 0.000 1.133 98 L CA -0.239 54.609 54.840 0.013 0.000 0.880 98 L CB -0.036 42.028 42.059 0.008 0.000 1.033 98 L HN -0.182 nan 8.230 nan 0.000 0.450 99 D N 1.618 122.038 120.400 0.033 0.000 2.434 99 D HA 0.075 4.713 4.640 -0.004 0.000 0.252 99 D C -0.081 176.250 176.300 0.050 0.000 1.185 99 D CA 0.521 54.556 54.000 0.058 0.000 0.886 99 D CB 0.559 41.417 40.800 0.098 0.000 1.148 99 D HN -0.084 nan 8.370 nan 0.000 0.483 100 R N 3.677 124.203 120.500 0.042 0.000 2.740 100 R HA 0.419 4.757 4.340 -0.004 0.000 0.273 100 R C -2.669 173.643 176.300 0.020 0.000 0.998 100 R CA -2.171 53.943 56.100 0.024 0.000 0.900 100 R CB 0.910 31.220 30.300 0.016 0.000 1.223 100 R HN 0.301 nan 8.270 nan 0.000 0.466 101 P HA 0.107 nan 4.420 nan 0.000 0.266 101 P C 0.598 177.932 177.300 0.057 0.000 1.215 101 P CA 0.719 63.836 63.100 0.029 0.000 0.763 101 P CB 0.366 32.138 31.700 0.120 0.000 0.806 102 G N 2.294 111.119 108.800 0.041 0.000 2.148 102 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.254 102 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.254 102 G C 0.345 175.248 174.900 0.005 0.000 0.981 102 G CA -0.091 45.028 45.100 0.032 0.000 0.670 102 G HN 0.675 nan 8.290 nan 0.000 0.528 103 R N -0.378 120.126 120.500 0.006 0.000 2.539 103 R HA 0.607 4.945 4.340 -0.004 0.000 0.275 103 R C 0.146 176.433 176.300 -0.022 0.000 1.077 103 R CA -0.585 55.510 56.100 -0.007 0.000 1.097 103 R CB 0.375 30.677 30.300 0.002 0.000 1.018 103 R HN 0.433 nan 8.270 nan 0.000 0.483 104 L N 3.303 124.504 121.223 -0.038 0.000 2.265 104 L HA 0.415 4.753 4.340 -0.004 0.000 0.289 104 L C -1.098 175.750 176.870 -0.036 0.000 1.033 104 L CA 0.357 55.164 54.840 -0.054 0.000 0.814 104 L CB 1.803 43.807 42.059 -0.092 0.000 1.203 104 L HN 0.661 nan 8.230 nan 0.000 0.423 105 T N 6.707 121.246 114.554 -0.025 0.000 2.770 105 T HA 0.523 4.871 4.350 -0.004 0.000 0.283 105 T C -0.255 174.441 174.700 -0.008 0.000 0.988 105 T CA -0.271 61.822 62.100 -0.012 0.000 0.957 105 T CB 0.593 69.459 68.868 -0.003 0.000 0.930 105 T HN 0.433 nan 8.240 nan 0.000 0.443 106 L N 3.801 125.023 121.223 -0.002 0.000 2.272 106 L HA 0.555 4.893 4.340 -0.004 0.000 0.289 106 L C -0.364 176.516 176.870 0.017 0.000 1.032 106 L CA -1.024 53.822 54.840 0.011 0.000 0.810 106 L CB 1.325 43.394 42.059 0.017 0.000 1.205 106 L HN 0.312 nan 8.230 nan 0.000 0.422 107 V N 3.103 123.030 119.914 0.021 0.000 2.311 107 V HA 0.199 4.317 4.120 -0.004 0.000 0.275 107 V C 0.228 176.340 176.094 0.029 0.000 1.022 107 V CA -0.564 61.749 62.300 0.021 0.000 0.830 107 V CB 1.313 33.147 31.823 0.018 0.000 1.012 107 V HN 0.720 nan 8.190 nan 0.000 0.452 108 E N 3.517 123.734 120.200 0.029 0.000 2.229 108 E HA 0.506 4.853 4.350 -0.004 0.000 0.283 108 E C 0.581 177.199 176.600 0.031 0.000 1.030 108 E CA -0.258 56.162 56.400 0.034 0.000 0.836 108 E CB 1.352 31.073 29.700 0.035 0.000 1.068 108 E HN 0.794 nan 8.360 nan 0.000 0.401 109 G N 2.334 111.153 108.800 0.032 0.000 2.621 109 G HA2 0.468 4.426 3.960 -0.004 0.000 0.271 109 G HA3 0.468 4.426 3.960 -0.004 0.000 0.271 109 G C -0.869 174.049 174.900 0.030 0.000 1.236 109 G CA -0.212 44.906 45.100 0.030 0.000 0.958 109 G HN 0.595 nan 8.290 nan 0.000 0.512 110 A N -0.415 122.423 122.820 0.031 0.000 2.258 110 A HA 0.764 5.082 4.320 -0.004 0.000 0.316 110 A C 0.946 178.542 177.584 0.021 0.000 1.279 110 A CA 0.665 52.721 52.037 0.032 0.000 0.876 110 A CB 0.101 19.129 19.000 0.046 0.000 1.170 110 A HN 2.559 nan 8.150 nan 0.000 0.520 111 G N 2.021 110.830 108.800 0.016 0.000 2.564 111 G HA2 0.177 4.135 3.960 -0.004 0.000 0.273 111 G HA3 0.177 4.135 3.960 -0.004 0.000 0.273 111 G C 0.739 175.638 174.900 -0.000 0.000 1.242 111 G CA 0.198 45.300 45.100 0.003 0.000 0.951 111 G HN 1.918 nan 8.290 nan 0.000 0.564 112 G N -1.942 106.849 108.800 -0.015 0.000 2.535 112 G HA2 0.579 4.537 3.960 -0.004 0.000 0.282 112 G HA3 0.579 4.537 3.960 -0.004 0.000 0.282 112 G C 1.239 176.135 174.900 -0.007 0.000 1.350 112 G CA 0.392 45.481 45.100 -0.019 0.000 1.039 112 G HN 1.421 nan 8.290 nan 0.000 0.509 113 L N -0.917 120.302 121.223 -0.006 0.000 2.083 113 L HA 0.103 4.441 4.340 -0.004 0.000 0.209 113 L C 2.174 179.045 176.870 0.003 0.000 1.083 113 L CA 1.579 56.421 54.840 0.003 0.000 0.752 113 L CB -0.282 41.781 42.059 0.006 0.000 0.899 113 L HN 0.414 nan 8.230 nan 0.000 0.433 114 L N -0.730 120.491 121.223 -0.004 0.000 2.700 114 L HA 0.184 4.522 4.340 -0.004 0.000 0.234 114 L C 0.184 177.052 176.870 -0.004 0.000 1.156 114 L CA -0.614 54.225 54.840 -0.002 0.000 0.946 114 L CB 0.119 42.176 42.059 -0.003 0.000 1.216 114 L HN -0.137 nan 8.230 nan 0.000 0.493 115 V N 1.085 120.997 119.914 -0.004 0.000 2.599 115 V HA -0.098 4.020 4.120 -0.004 0.000 0.300 115 V C 0.875 176.970 176.094 0.003 0.000 1.034 115 V CA 0.036 62.334 62.300 -0.002 0.000 1.115 115 V CB 0.880 32.703 31.823 0.000 0.000 0.934 115 V HN 0.336 nan 8.190 nan 0.000 0.485 116 E N 3.873 124.072 120.200 -0.001 0.000 2.351 116 E HA 0.119 4.466 4.350 -0.004 0.000 0.266 116 E C 0.388 176.993 176.600 0.009 0.000 1.031 116 E CA -0.189 56.212 56.400 0.001 0.000 0.911 116 E CB 0.524 30.220 29.700 -0.007 0.000 0.986 116 E HN 0.642 nan 8.360 nan 0.000 0.446 117 L N 3.252 124.487 121.223 0.020 0.000 2.470 117 L HA 0.364 4.702 4.340 -0.004 0.000 0.219 117 L C 0.639 177.537 176.870 0.045 0.000 1.071 117 L CA 0.080 54.944 54.840 0.039 0.000 0.850 117 L CB 0.369 42.452 42.059 0.040 0.000 1.040 117 L HN 0.459 nan 8.230 nan 0.000 0.475 118 A N -0.253 122.584 122.820 0.029 0.000 2.556 118 A HA 0.578 4.896 4.320 -0.004 0.000 0.294 118 A C -1.101 176.492 177.584 0.015 0.000 1.091 118 A CA -0.511 51.543 52.037 0.028 0.000 0.704 118 A CB 1.383 20.400 19.000 0.028 0.000 1.300 118 A HN 0.038 nan 8.150 nan 0.000 0.406 119 E N 1.172 121.380 120.200 0.013 0.000 2.266 119 E HA 0.512 4.860 4.350 -0.004 0.000 0.277 119 E C -2.354 174.250 176.600 0.006 0.000 1.018 119 E CA -1.530 54.874 56.400 0.006 0.000 0.840 119 E CB 1.154 30.856 29.700 0.003 0.000 1.082 119 E HN 0.445 nan 8.360 nan 0.000 0.395 120 P HA 0.237 nan 4.420 nan 0.000 0.303 120 P C -0.020 177.280 177.300 0.001 0.000 1.370 120 P CA -0.424 62.677 63.100 0.001 0.000 0.854 120 P CB 1.243 32.943 31.700 0.000 0.000 0.946 121 G N 2.294 111.094 108.800 -0.000 0.000 2.160 121 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.251 121 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.251 121 G C -0.017 174.884 174.900 0.003 0.000 1.008 121 G CA -0.104 44.996 45.100 0.000 0.000 0.724 121 G HN 0.511 nan 8.290 nan 0.000 0.514 122 V N 1.881 121.798 119.914 0.006 0.000 2.470 122 V HA 0.558 4.676 4.120 -0.004 0.000 0.276 122 V C 1.153 177.253 176.094 0.010 0.000 1.040 122 V CA 0.591 62.895 62.300 0.008 0.000 1.008 122 V CB 0.812 32.641 31.823 0.011 0.000 0.990 122 V HN 0.776 nan 8.190 nan 0.000 0.477 123 T N 2.256 116.816 114.554 0.010 0.000 2.919 123 T HA 0.470 4.818 4.350 -0.004 0.000 0.282 123 T C 0.771 175.479 174.700 0.013 0.000 1.020 123 T CA -0.695 61.411 62.100 0.011 0.000 0.994 123 T CB 1.378 70.250 68.868 0.008 0.000 1.180 123 T HN 0.257 nan 8.240 nan 0.000 0.566 124 L N 0.353 121.585 121.223 0.015 0.000 2.191 124 L HA 0.150 4.488 4.340 -0.004 0.000 0.212 124 L C 2.824 179.703 176.870 0.015 0.000 1.103 124 L CA 1.640 56.490 54.840 0.017 0.000 0.769 124 L CB -0.877 41.194 42.059 0.019 0.000 0.908 124 L HN 0.830 nan 8.230 nan 0.000 0.438 125 R N -0.593 119.915 120.500 0.013 0.000 2.081 125 R HA -0.166 4.172 4.340 -0.004 0.000 0.235 125 R C 1.813 178.119 176.300 0.010 0.000 1.131 125 R CA 1.877 57.984 56.100 0.012 0.000 0.960 125 R CB -0.318 29.988 30.300 0.011 0.000 0.856 125 R HN 0.427 nan 8.270 nan 0.000 0.436 126 D N -0.005 120.400 120.400 0.009 0.000 2.117 126 D HA -0.136 4.502 4.640 -0.004 0.000 0.197 126 D C 1.990 178.294 176.300 0.006 0.000 0.987 126 D CA 1.297 55.301 54.000 0.007 0.000 0.829 126 D CB -0.146 40.658 40.800 0.007 0.000 0.961 126 D HN 0.130 nan 8.370 nan 0.000 0.460 127 V N 1.834 121.753 119.914 0.008 0.000 2.287 127 V HA -0.257 3.860 4.120 -0.004 0.000 0.248 127 V C 2.642 178.740 176.094 0.005 0.000 1.053 127 V CA 1.868 64.173 62.300 0.008 0.000 1.027 127 V CB -0.829 31.001 31.823 0.011 0.000 0.646 127 V HN 0.179 nan 8.190 nan 0.000 0.447 128 A N -0.288 122.537 122.820 0.008 0.000 1.940 128 A HA -0.169 4.149 4.320 -0.004 0.000 0.219 128 A C 2.383 179.969 177.584 0.003 0.000 1.176 128 A CA 2.157 54.199 52.037 0.008 0.000 0.631 128 A CB -0.664 18.345 19.000 0.014 0.000 0.814 128 A HN 0.359 nan 8.150 nan 0.000 0.446 129 V N 0.596 120.512 119.914 0.003 0.000 2.295 129 V HA -0.243 3.874 4.120 -0.004 0.000 0.246 129 V C 2.179 178.269 176.094 -0.006 0.000 1.049 129 V CA 2.247 64.547 62.300 -0.001 0.000 1.024 129 V CB -0.903 30.920 31.823 0.001 0.000 0.648 129 V HN 0.486 nan 8.190 nan 0.000 0.447 130 D N 0.611 121.008 120.400 -0.005 0.000 2.133 130 D HA -0.143 4.495 4.640 -0.004 0.000 0.195 130 D C 1.849 178.139 176.300 -0.017 0.000 0.997 130 D CA 1.950 55.944 54.000 -0.010 0.000 0.840 130 D CB -0.284 40.512 40.800 -0.006 0.000 0.947 130 D HN 0.557 nan 8.370 nan 0.000 0.452 131 V N -3.362 116.543 119.914 -0.015 0.000 3.542 131 V HA 0.598 4.716 4.120 -0.004 0.000 0.296 131 V C 0.943 177.021 176.094 -0.027 0.000 1.364 131 V CA 0.294 62.580 62.300 -0.022 0.000 1.118 131 V CB -0.419 31.394 31.823 -0.016 0.000 0.972 131 V HN 0.162 nan 8.190 nan 0.000 0.430 132 A N -0.153 122.655 122.820 -0.020 0.000 2.745 132 A HA 0.008 4.325 4.320 -0.004 0.000 0.296 132 A C 0.761 178.338 177.584 -0.010 0.000 1.500 132 A CA 0.782 52.809 52.037 -0.018 0.000 0.766 132 A CB -1.957 17.025 19.000 -0.030 0.000 1.030 132 A HN 2.218 nan 8.150 nan 0.000 0.489 133 A N -0.538 122.281 122.820 -0.002 0.000 2.302 133 A HA 0.853 5.171 4.320 -0.004 0.000 0.285 133 A C 0.749 178.343 177.584 0.018 0.000 1.105 133 A CA 0.410 52.451 52.037 0.007 0.000 0.816 133 A CB 0.569 19.575 19.000 0.010 0.000 1.067 133 A HN 2.297 nan 8.150 nan 0.000 0.489 134 A N 0.264 123.102 122.820 0.029 0.000 2.264 134 A HA 0.735 5.052 4.320 -0.004 0.000 0.304 134 A C 0.288 177.905 177.584 0.056 0.000 1.100 134 A CA 0.049 52.114 52.037 0.046 0.000 0.839 134 A CB 0.636 19.675 19.000 0.066 0.000 1.121 134 A HN 2.142 nan 8.150 nan 0.000 0.496 135 A N 0.632 123.489 122.820 0.061 0.000 2.303 135 A HA 0.603 4.921 4.320 -0.004 0.000 0.320 135 A C -0.844 176.790 177.584 0.082 0.000 1.192 135 A CA -0.405 51.670 52.037 0.063 0.000 0.821 135 A CB 0.528 19.555 19.000 0.045 0.000 1.188 135 A HN 1.157 nan 8.150 nan 0.000 0.492 136 L N 3.881 125.163 121.223 0.098 0.000 2.275 136 L HA 0.634 4.972 4.340 -0.004 0.000 0.288 136 L C -0.286 176.631 176.870 0.078 0.000 1.046 136 L CA -0.315 54.592 54.840 0.111 0.000 0.805 136 L CB 1.625 43.786 42.059 0.170 0.000 1.193 136 L HN 0.636 nan 8.230 nan 0.000 0.426 137 V N 6.703 126.650 119.914 0.054 0.000 2.384 137 V HA 0.553 4.671 4.120 -0.004 0.000 0.287 137 V C -0.658 175.460 176.094 0.039 0.000 1.020 137 V CA -0.492 61.834 62.300 0.043 0.000 0.850 137 V CB 1.762 33.605 31.823 0.032 0.000 0.987 137 V HN 0.515 nan 8.190 nan 0.000 0.436 138 V N 7.697 127.640 119.914 0.049 0.000 2.530 138 V HA 0.535 4.653 4.120 -0.004 0.000 0.282 138 V C 0.400 176.521 176.094 0.044 0.000 1.048 138 V CA 0.389 62.719 62.300 0.050 0.000 0.997 138 V CB 1.120 32.982 31.823 0.064 0.000 0.987 138 V HN 1.054 nan 8.190 nan 0.000 0.477 139 V N 1.828 121.767 119.914 0.042 0.000 3.074 139 V HA 0.902 5.020 4.120 -0.004 0.000 0.314 139 V C 0.013 176.146 176.094 0.064 0.000 1.117 139 V CA -0.345 61.985 62.300 0.051 0.000 1.014 139 V CB 2.083 33.929 31.823 0.039 0.000 1.057 139 V HN 0.879 nan 8.190 nan 0.000 0.438 140 T N -0.597 114.004 114.554 0.078 0.000 2.897 140 T HA 0.754 5.101 4.350 -0.004 0.000 0.278 140 T C 0.697 175.460 174.700 0.105 0.000 0.981 140 T CA -0.120 62.035 62.100 0.091 0.000 0.973 140 T CB 1.616 70.534 68.868 0.083 0.000 1.092 140 T HN 1.778 nan 8.240 nan 0.000 0.543 141 A N 0.110 123.015 122.820 0.141 0.000 2.465 141 A HA 0.333 4.651 4.320 -0.004 0.000 0.255 141 A C 0.212 177.857 177.584 0.102 0.000 1.274 141 A CA -0.462 51.681 52.037 0.177 0.000 0.920 141 A CB -0.367 18.862 19.000 0.381 0.000 1.033 141 A HN 0.793 nan 8.150 nan 0.000 0.516 142 D N -0.027 120.413 120.400 0.067 0.000 2.344 142 D HA 0.177 4.815 4.640 -0.004 0.000 0.244 142 D C 0.355 176.668 176.300 0.022 0.000 1.134 142 D CA -0.242 53.779 54.000 0.034 0.000 0.930 142 D CB 0.674 41.494 40.800 0.032 0.000 1.175 142 D HN 0.160 nan 8.370 nan 0.000 0.437 143 L N 1.030 122.256 121.223 0.005 0.000 2.640 143 L HA 0.026 4.364 4.340 -0.004 0.000 0.280 143 L C 1.446 178.297 176.870 -0.031 0.000 1.229 143 L CA 1.217 56.050 54.840 -0.012 0.000 0.919 143 L CB -0.180 41.871 42.059 -0.014 0.000 1.168 143 L HN 0.861 nan 8.230 nan 0.000 0.496 144 G N 2.169 110.929 108.800 -0.067 0.000 2.213 144 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.226 144 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.226 144 G C 0.900 175.685 174.900 -0.191 0.000 0.992 144 G CA 0.522 45.526 45.100 -0.159 0.000 0.632 144 G HN 0.652 nan 8.290 nan 0.000 0.511 145 T N 0.531 115.052 114.554 -0.055 0.000 2.915 145 T HA 0.121 4.469 4.350 -0.004 0.000 0.269 145 T C 2.524 177.221 174.700 -0.004 0.000 1.071 145 T CA 1.774 63.879 62.100 0.007 0.000 1.132 145 T CB -0.221 68.674 68.868 0.046 0.000 0.878 145 T HN 0.423 nan 8.240 nan 0.000 0.479 146 L N 0.888 122.092 121.223 -0.032 0.000 2.072 146 L HA 0.029 4.367 4.340 -0.004 0.000 0.205 146 L C 2.675 179.530 176.870 -0.025 0.000 1.079 146 L CA 1.482 56.310 54.840 -0.019 0.000 0.752 146 L CB -0.680 41.367 42.059 -0.020 0.000 0.906 146 L HN 0.308 nan 8.230 nan 0.000 0.436 147 N N 0.025 118.679 118.700 -0.076 0.000 2.084 147 N HA -0.220 4.518 4.740 -0.004 0.000 0.190 147 N C 1.878 177.395 175.510 0.011 0.000 1.030 147 N CA 1.701 54.710 53.050 -0.068 0.000 0.849 147 N CB -0.148 38.253 38.487 -0.142 0.000 1.012 147 N HN 0.366 nan 8.380 nan 0.000 0.423 148 H N -1.536 117.539 119.070 0.008 0.000 2.353 148 H HA -0.044 4.510 4.556 -0.004 0.000 0.300 148 H C 1.620 176.953 175.328 0.009 0.000 1.090 148 H CA 1.565 57.618 56.048 0.010 0.000 1.327 148 H CB -0.054 29.716 29.762 0.012 0.000 1.383 148 H HN 0.249 nan 8.280 nan 0.000 0.508 149 T N 0.831 115.460 114.554 0.126 0.000 2.674 149 T HA -0.140 4.208 4.350 -0.004 0.000 0.265 149 T C 1.811 176.540 174.700 0.048 0.000 1.039 149 T CA 1.298 63.439 62.100 0.068 0.000 1.150 149 T CB -0.094 68.798 68.868 0.040 0.000 0.864 149 T HN 0.333 nan 8.240 nan 0.000 0.427 150 K N 0.625 121.048 120.400 0.039 0.000 2.057 150 K HA 0.038 4.356 4.320 -0.004 0.000 0.207 150 K C 2.289 178.910 176.600 0.035 0.000 1.049 150 K CA 0.940 57.243 56.287 0.027 0.000 0.931 150 K CB -0.378 32.132 32.500 0.016 0.000 0.714 150 K HN 0.271 nan 8.250 nan 0.000 0.440 151 L N 0.527 121.782 121.223 0.053 0.000 2.042 151 L HA -0.214 4.124 4.340 -0.004 0.000 0.210 151 L C 2.374 179.268 176.870 0.040 0.000 1.076 151 L CA 1.368 56.239 54.840 0.053 0.000 0.749 151 L CB -0.605 41.504 42.059 0.083 0.000 0.893 151 L HN 0.230 nan 8.230 nan 0.000 0.432 152 T N -0.386 114.194 114.554 0.044 0.000 2.812 152 T HA -0.099 4.249 4.350 -0.004 0.000 0.264 152 T C 1.828 176.543 174.700 0.025 0.000 1.042 152 T CA 0.884 63.002 62.100 0.030 0.000 1.140 152 T CB -0.082 68.805 68.868 0.032 0.000 0.870 152 T HN 0.021 nan 8.240 nan 0.000 0.445 153 L N 1.114 122.352 121.223 0.025 0.000 2.093 153 L HA 0.049 4.386 4.340 -0.004 0.000 0.208 153 L C 2.484 179.364 176.870 0.017 0.000 1.085 153 L CA 1.530 56.381 54.840 0.019 0.000 0.755 153 L CB -0.725 41.343 42.059 0.015 0.000 0.904 153 L HN 0.288 nan 8.230 nan 0.000 0.435 154 E N -0.607 119.603 120.200 0.018 0.000 2.077 154 E HA -0.244 4.104 4.350 -0.004 0.000 0.193 154 E C 2.213 178.822 176.600 0.014 0.000 0.989 154 E CA 1.165 57.574 56.400 0.015 0.000 0.800 154 E CB -0.023 29.686 29.700 0.016 0.000 0.746 154 E HN 0.474 nan 8.360 nan 0.000 0.452 155 A N 0.645 123.474 122.820 0.016 0.000 1.969 155 A HA -0.133 4.185 4.320 -0.004 0.000 0.218 155 A C 2.131 179.723 177.584 0.013 0.000 1.169 155 A CA 0.893 52.938 52.037 0.014 0.000 0.635 155 A CB -0.529 18.479 19.000 0.013 0.000 0.810 155 A HN 0.258 nan 8.150 nan 0.000 0.445 156 L N -0.762 120.470 121.223 0.015 0.000 2.017 156 L HA -0.217 4.121 4.340 -0.004 0.000 0.208 156 L C 3.094 179.973 176.870 0.014 0.000 1.073 156 L CA 1.247 56.097 54.840 0.016 0.000 0.745 156 L CB -0.544 41.527 42.059 0.019 0.000 0.894 156 L HN 0.425 nan 8.230 nan 0.000 0.432 157 A N -0.170 122.658 122.820 0.013 0.000 1.972 157 A HA -0.123 4.195 4.320 -0.004 0.000 0.219 157 A C 2.484 180.074 177.584 0.010 0.000 1.169 157 A CA 1.505 53.549 52.037 0.011 0.000 0.635 157 A CB -0.651 18.355 19.000 0.011 0.000 0.810 157 A HN 0.411 nan 8.150 nan 0.000 0.446 158 A N -1.596 121.230 122.820 0.009 0.000 2.019 158 A HA -0.096 4.222 4.320 -0.004 0.000 0.219 158 A C 1.710 179.298 177.584 0.007 0.000 1.164 158 A CA 1.460 53.502 52.037 0.008 0.000 0.644 158 A CB -0.136 18.869 19.000 0.008 0.000 0.805 158 A HN 0.408 nan 8.150 nan 0.000 0.449 159 Q N -0.731 119.074 119.800 0.008 0.000 2.157 159 Q HA 0.154 4.492 4.340 -0.004 0.000 0.229 159 Q C -0.473 175.531 176.000 0.007 0.000 0.827 159 Q CA -0.056 55.751 55.803 0.007 0.000 1.055 159 Q CB 0.302 29.044 28.738 0.007 0.000 1.157 159 Q HN 0.732 nan 8.270 nan 0.000 0.482 160 Q N -0.377 119.427 119.800 0.008 0.000 2.435 160 Q HA -0.164 4.174 4.340 -0.004 0.000 0.286 160 Q C -0.468 175.538 176.000 0.010 0.000 1.229 160 Q CA 0.477 56.285 55.803 0.008 0.000 0.884 160 Q CB -1.963 26.778 28.738 0.006 0.000 1.245 160 Q HN 0.110 nan 8.270 nan 0.000 0.488 161 V N 0.905 120.826 119.914 0.012 0.000 2.432 161 V HA 0.187 4.304 4.120 -0.004 0.000 0.271 161 V C 0.896 177.002 176.094 0.021 0.000 1.046 161 V CA 0.132 62.441 62.300 0.016 0.000 0.945 161 V CB 1.621 33.454 31.823 0.016 0.000 0.992 161 V HN 0.331 nan 8.190 nan 0.000 0.471 165 G N -1.147 107.655 108.800 0.003 0.000 2.353 165 G HA2 0.485 4.443 3.960 -0.004 0.000 0.424 165 G HA3 0.485 4.443 3.960 -0.004 0.000 0.424 165 G C -1.779 173.073 174.900 -0.080 0.000 1.320 165 G CA -0.409 44.625 45.100 -0.110 0.000 0.995 165 G HN 0.865 nan 8.290 nan 0.000 0.580 166 L N -0.450 120.702 121.223 -0.119 0.000 2.334 166 L HA 0.851 5.189 4.340 -0.004 0.000 0.272 166 L C 0.385 177.194 176.870 -0.102 0.000 1.020 166 L CA -1.221 53.571 54.840 -0.080 0.000 0.812 166 L CB 1.671 43.683 42.059 -0.079 0.000 1.264 166 L HN 0.611 nan 8.230 nan 0.000 0.439 167 V N 3.439 123.325 119.914 -0.047 0.000 2.531 167 V HA 0.435 4.553 4.120 -0.004 0.000 0.301 167 V C -0.001 176.068 176.094 -0.041 0.000 1.034 167 V CA -0.623 61.642 62.300 -0.058 0.000 0.865 167 V CB 1.999 33.842 31.823 0.033 0.000 0.995 167 V HN 0.494 nan 8.190 nan 0.000 0.424 168 I N 4.069 124.590 120.570 -0.082 0.000 2.421 168 I HA 0.189 4.357 4.170 -0.004 0.000 0.291 168 I C 1.689 177.820 176.117 0.023 0.000 1.089 168 I CA 0.455 61.744 61.300 -0.018 0.000 1.354 168 I CB 1.125 39.104 38.000 -0.034 0.000 1.413 168 I HN 0.812 nan 8.210 nan 0.000 0.513 169 G N 3.970 112.806 108.800 0.059 0.000 2.443 169 G HA2 -0.127 3.831 3.960 -0.004 0.000 0.219 169 G HA3 -0.127 3.831 3.960 -0.004 0.000 0.219 169 G C 0.667 175.621 174.900 0.090 0.000 1.131 169 G CA 0.378 45.522 45.100 0.073 0.000 0.775 169 G HN 0.523 nan 8.290 nan 0.000 0.547 170 S N -0.924 114.845 115.700 0.115 0.000 2.720 170 S HA 0.450 4.918 4.470 -0.004 0.000 0.278 170 S C -1.909 172.817 174.600 0.209 0.000 1.172 170 S CA -0.842 57.436 58.200 0.129 0.000 1.019 170 S CB 0.645 63.895 63.200 0.084 0.000 1.049 170 S HN 0.287 nan 8.310 nan 0.000 0.483 171 W N 8.396 129.682 121.300 -0.023 0.000 2.411 171 W HA 0.441 5.099 4.660 -0.003 0.000 0.317 171 W C -2.923 173.582 176.519 -0.023 0.000 1.030 171 W CA -2.380 54.947 57.345 -0.030 0.000 1.239 171 W CB 1.786 31.217 29.460 -0.048 0.000 1.304 171 W HN 0.487 nan 8.180 nan 0.000 0.437 172 P HA 0.079 nan 4.420 nan 0.000 0.275 172 P C -1.185 175.791 177.300 -0.540 0.000 1.228 172 P CA 0.238 63.054 63.100 -0.473 0.000 0.786 172 P CB 1.670 33.103 31.700 -0.446 0.000 0.927 173 D N 1.811 122.045 120.400 -0.276 0.000 2.549 173 D HA 0.385 5.023 4.640 -0.004 0.000 0.251 173 D C -2.001 174.217 176.300 -0.136 0.000 1.153 173 D CA -1.623 52.261 54.000 -0.193 0.000 0.861 173 D CB 0.586 41.330 40.800 -0.094 0.000 1.207 173 D HN 0.228 nan 8.370 nan 0.000 0.543 174 P HA 0.437 nan 4.420 nan 0.000 0.278 174 P C -2.713 174.435 177.300 -0.254 0.000 1.258 174 P CA -1.470 61.538 63.100 -0.153 0.000 0.811 174 P CB 0.220 31.867 31.700 -0.089 0.000 1.063 175 P HA 0.155 nan 4.420 nan 0.000 0.276 175 P C 0.375 177.546 177.300 -0.216 0.000 1.243 175 P CA 0.140 62.975 63.100 -0.442 0.000 0.768 175 P CB 0.772 32.191 31.700 -0.468 0.000 0.856 176 G N 2.198 110.879 108.800 -0.199 0.000 2.611 176 G HA2 0.136 4.094 3.960 -0.004 0.000 0.273 176 G HA3 0.136 4.094 3.960 -0.004 0.000 0.273 176 G C 0.914 175.776 174.900 -0.063 0.000 1.305 176 G CA -0.568 44.468 45.100 -0.107 0.000 1.010 176 G HN 0.345 nan 8.290 nan 0.000 0.509 177 L N -0.123 121.078 121.223 -0.035 0.000 1.990 177 L HA -0.129 4.209 4.340 -0.004 0.000 0.213 177 L C 3.219 180.090 176.870 0.001 0.000 1.072 177 L CA 1.265 56.098 54.840 -0.011 0.000 0.755 177 L CB -0.798 41.255 42.059 -0.011 0.000 0.889 177 L HN 0.313 nan 8.230 nan 0.000 0.432 178 V N -0.624 119.284 119.914 -0.009 0.000 2.295 178 V HA -0.315 3.803 4.120 -0.004 0.000 0.246 178 V C 2.661 178.772 176.094 0.028 0.000 1.049 178 V CA 1.680 63.982 62.300 0.004 0.000 1.024 178 V CB -1.155 30.664 31.823 -0.007 0.000 0.648 178 V HN 0.545 nan 8.190 nan 0.000 0.447 179 A N -0.037 122.785 122.820 0.003 0.000 1.883 179 A HA -0.162 4.156 4.320 -0.004 0.000 0.217 179 A C 2.441 180.154 177.584 0.216 0.000 1.186 179 A CA 2.338 54.401 52.037 0.044 0.000 0.624 179 A CB -0.939 17.936 19.000 -0.208 0.000 0.822 179 A HN 0.586 nan 8.150 nan 0.000 0.444 180 A N 0.006 122.916 122.820 0.150 0.000 1.883 180 A HA -0.141 4.177 4.320 -0.004 0.000 0.217 180 A C 2.584 180.263 177.584 0.158 0.000 1.186 180 A CA 2.662 54.840 52.037 0.236 0.000 0.624 180 A CB -1.077 17.999 19.000 0.127 0.000 0.822 180 A HN 1.066 nan 8.150 nan 0.000 0.444 181 S N 0.017 115.771 115.700 0.091 0.000 2.402 181 S HA -0.176 4.292 4.470 -0.004 0.000 0.229 181 S C 1.783 176.417 174.600 0.057 0.000 1.021 181 S CA 1.405 59.640 58.200 0.057 0.000 0.974 181 S CB -0.643 62.577 63.200 0.032 0.000 0.800 181 S HN 0.539 nan 8.310 nan 0.000 0.484 182 N N 1.892 120.640 118.700 0.080 0.000 2.166 182 N HA -0.070 4.668 4.740 -0.004 0.000 0.186 182 N C 1.870 177.417 175.510 0.062 0.000 1.019 182 N CA 1.333 54.426 53.050 0.072 0.000 0.856 182 N CB -0.588 37.952 38.487 0.089 0.000 0.993 182 N HN 0.625 nan 8.380 nan 0.000 0.426 183 R N 0.567 121.126 120.500 0.099 0.000 2.081 183 R HA 0.027 4.364 4.340 -0.004 0.000 0.235 183 R C 2.035 178.297 176.300 -0.063 0.000 1.131 183 R CA 1.458 57.535 56.100 -0.038 0.000 0.960 183 R CB -0.051 30.135 30.300 -0.190 0.000 0.856 183 R HN 0.050 nan 8.270 nan 0.000 0.436 184 S N 0.182 115.872 115.700 -0.017 0.000 2.368 184 S HA -0.079 4.389 4.470 -0.004 0.000 0.224 184 S C 1.914 176.498 174.600 -0.025 0.000 1.029 184 S CA 1.047 59.231 58.200 -0.026 0.000 0.988 184 S CB -0.110 63.087 63.200 -0.005 0.000 0.838 184 S HN 0.568 nan 8.310 nan 0.000 0.462 185 A N 1.478 124.292 122.820 -0.010 0.000 1.873 185 A HA 0.032 4.350 4.320 -0.004 0.000 0.215 185 A C 2.099 179.670 177.584 -0.021 0.000 1.186 185 A CA 1.054 53.084 52.037 -0.012 0.000 0.616 185 A CB -0.765 18.233 19.000 -0.002 0.000 0.823 185 A HN 0.433 nan 8.150 nan 0.000 0.442 186 L N -0.599 120.609 121.223 -0.025 0.000 2.042 186 L HA -0.235 4.102 4.340 -0.004 0.000 0.210 186 L C 2.936 179.772 176.870 -0.057 0.000 1.076 186 L CA 1.189 56.007 54.840 -0.037 0.000 0.749 186 L CB -0.427 41.606 42.059 -0.043 0.000 0.893 186 L HN 0.432 nan 8.230 nan 0.000 0.432 187 A N -0.497 122.281 122.820 -0.071 0.000 2.168 187 A HA -0.116 4.202 4.320 -0.004 0.000 0.215 187 A C 2.300 179.849 177.584 -0.058 0.000 1.152 187 A CA 0.934 52.923 52.037 -0.080 0.000 0.716 187 A CB -0.390 18.552 19.000 -0.097 0.000 0.794 187 A HN 0.349 nan 8.150 nan 0.000 0.465 188 R N -0.962 119.513 120.500 -0.042 0.000 2.161 188 R HA 0.198 4.536 4.340 -0.004 0.000 0.213 188 R C 1.450 177.734 176.300 -0.027 0.000 1.055 188 R CA 0.903 56.984 56.100 -0.031 0.000 0.996 188 R CB -0.162 30.124 30.300 -0.022 0.000 0.901 188 R HN 0.542 nan 8.270 nan 0.000 0.456 189 I N 0.056 120.609 120.570 -0.029 0.000 2.584 189 I HA 0.021 4.189 4.170 -0.004 0.000 0.255 189 I C 0.762 176.862 176.117 -0.028 0.000 1.145 189 I CA 0.281 61.567 61.300 -0.023 0.000 1.462 189 I CB 0.329 38.319 38.000 -0.018 0.000 1.102 189 I HN 0.045 nan 8.210 nan 0.000 0.433 190 A N -0.428 122.366 122.820 -0.042 0.000 2.566 190 A HA 0.560 4.878 4.320 -0.004 0.000 0.290 190 A C -0.968 176.566 177.584 -0.082 0.000 1.071 190 A CA -0.725 51.281 52.037 -0.052 0.000 0.658 190 A CB 0.824 19.796 19.000 -0.046 0.000 1.285 190 A HN -0.116 nan 8.150 nan 0.000 0.427 191 M N 1.454 120.992 119.600 -0.103 0.000 2.219 191 M HA 0.246 4.724 4.480 -0.004 0.000 0.353 191 M C -0.266 175.916 176.300 -0.197 0.000 1.304 191 M CA 0.051 55.259 55.300 -0.155 0.000 1.115 191 M CB 0.404 32.890 32.600 -0.189 0.000 1.664 191 M HN 0.390 nan 8.290 nan 0.000 0.459 192 V N 5.896 125.686 119.914 -0.207 0.000 2.348 192 V HA 0.185 4.303 4.120 -0.004 0.000 0.270 192 V C 1.232 177.145 176.094 -0.301 0.000 1.037 192 V CA -0.321 61.839 62.300 -0.234 0.000 0.872 192 V CB 0.905 32.593 31.823 -0.225 0.000 1.002 192 V HN 0.763 nan 8.190 nan 0.000 0.464 193 R N 2.990 123.276 120.500 -0.358 0.000 2.119 193 R HA 0.418 4.756 4.340 -0.004 0.000 0.222 193 R C 0.561 176.639 176.300 -0.369 0.000 1.088 193 R CA 1.032 56.865 56.100 -0.445 0.000 0.984 193 R CB 0.198 30.143 30.300 -0.592 0.000 0.884 193 R HN 0.866 nan 8.270 nan 0.000 0.447 194 A N -1.641 120.932 122.820 -0.411 0.000 2.597 194 A HA 0.758 5.076 4.320 -0.004 0.000 0.292 194 A C -1.736 175.602 177.584 -0.409 0.000 1.057 194 A CA -0.294 51.408 52.037 -0.557 0.000 0.674 194 A CB 1.248 19.583 19.000 -1.109 0.000 1.278 194 A HN 0.067 nan 8.150 nan 0.000 0.416 195 A N 1.702 124.280 122.820 -0.403 0.000 2.605 195 A HA 0.611 4.929 4.320 -0.004 0.000 0.293 195 A C -0.658 176.818 177.584 -0.179 0.000 1.216 195 A CA -0.323 51.520 52.037 -0.323 0.000 0.742 195 A CB -0.039 18.581 19.000 -0.633 0.000 1.170 195 A HN 0.890 nan 8.150 nan 0.000 0.443 196 L N 2.652 123.818 121.223 -0.096 0.000 2.410 196 L HA 0.241 4.579 4.340 -0.004 0.000 0.273 196 L C -2.129 174.787 176.870 0.078 0.000 1.152 196 L CA -1.673 53.140 54.840 -0.045 0.000 0.855 196 L CB 0.451 42.494 42.059 -0.026 0.000 1.129 196 L HN 0.368 nan 8.230 nan 0.000 0.463 197 P HA -0.045 nan 4.420 nan 0.000 0.262 197 P C -0.266 177.084 177.300 0.084 0.000 1.182 197 P CA 0.011 63.173 63.100 0.104 0.000 0.761 197 P CB 0.526 32.259 31.700 0.055 0.000 0.795 198 A N 3.861 126.723 122.820 0.071 0.000 2.561 198 A HA 0.379 4.697 4.320 -0.004 0.000 0.234 198 A C 1.637 179.248 177.584 0.045 0.000 1.055 198 A CA 0.802 52.867 52.037 0.046 0.000 0.756 198 A CB -1.209 17.792 19.000 0.001 0.000 0.986 198 A HN 0.898 nan 8.150 nan 0.000 0.505 199 G N 0.361 109.194 108.800 0.054 0.000 2.179 199 G HA2 -0.020 3.938 3.960 -0.004 0.000 0.260 199 G HA3 -0.020 3.938 3.960 -0.004 0.000 0.260 199 G C 1.207 176.163 174.900 0.093 0.000 0.977 199 G CA 1.211 46.348 45.100 0.060 0.000 0.641 199 G HN 2.042 nan 8.290 nan 0.000 0.533 200 A N 0.453 123.341 122.820 0.114 0.000 1.948 200 A HA 0.248 4.566 4.320 -0.004 0.000 0.220 200 A C 2.827 180.593 177.584 0.303 0.000 1.177 200 A CA 2.771 54.914 52.037 0.176 0.000 0.636 200 A CB -0.868 18.214 19.000 0.135 0.000 0.815 200 A HN 1.897 nan 8.150 nan 0.000 0.449 201 A N -0.115 122.840 122.820 0.225 0.000 2.125 201 A HA -0.015 4.303 4.320 -0.004 0.000 0.219 201 A C 2.251 179.888 177.584 0.088 0.000 1.156 201 A CA 2.031 54.164 52.037 0.160 0.000 0.671 201 A CB -0.639 18.419 19.000 0.097 0.000 0.794 201 A HN 1.097 nan 8.150 nan 0.000 0.459 202 S N -1.208 114.552 115.700 0.099 0.000 2.540 202 S HA 0.359 4.827 4.470 -0.004 0.000 0.218 202 S C 0.681 175.329 174.600 0.080 0.000 0.977 202 S CA -0.500 57.738 58.200 0.063 0.000 0.918 202 S CB -0.497 62.732 63.200 0.049 0.000 0.806 202 S HN 0.367 nan 8.310 nan 0.000 0.496 203 L N 1.620 122.929 121.223 0.144 0.000 2.425 203 L HA 0.399 4.737 4.340 -0.004 0.000 0.225 203 L C 0.320 177.266 176.870 0.127 0.000 1.222 203 L CA 0.025 54.964 54.840 0.165 0.000 0.832 203 L CB 0.029 42.247 42.059 0.266 0.000 1.238 203 L HN 0.437 nan 8.230 nan 0.000 0.533 204 D N -1.925 118.558 120.400 0.138 0.000 2.661 204 D HA 0.457 5.095 4.640 -0.004 0.000 0.228 204 D C 0.367 176.733 176.300 0.111 0.000 1.183 204 D CA -0.037 54.008 54.000 0.076 0.000 0.844 204 D CB 1.711 42.547 40.800 0.060 0.000 1.555 204 D HN 0.525 nan 8.370 nan 0.000 0.453 205 A N 2.320 125.178 122.820 0.064 0.000 1.909 205 A HA -0.159 4.159 4.320 -0.004 0.000 0.221 205 A C 2.056 179.718 177.584 0.131 0.000 1.223 205 A CA 2.608 54.694 52.037 0.082 0.000 0.658 205 A CB -1.795 17.230 19.000 0.042 0.000 0.831 205 A HN 0.735 nan 8.150 nan 0.000 0.462 206 G N -0.871 107.986 108.800 0.094 0.000 2.421 206 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.216 206 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.216 206 G C 1.139 176.097 174.900 0.097 0.000 1.171 206 G CA 1.230 46.381 45.100 0.084 0.000 0.775 206 G HN 0.506 nan 8.290 nan 0.000 0.543 207 D N -0.189 120.274 120.400 0.105 0.000 2.183 207 D HA -0.045 4.593 4.640 -0.004 0.000 0.203 207 D C 1.928 178.298 176.300 0.117 0.000 0.969 207 D CA 0.228 54.284 54.000 0.094 0.000 0.842 207 D CB -0.288 40.562 40.800 0.085 0.000 0.957 207 D HN 0.304 nan 8.370 nan 0.000 0.484 208 F N 1.870 121.843 119.950 0.037 0.000 2.134 208 F HA -0.130 4.394 4.527 -0.004 0.000 0.299 208 F C 2.282 178.116 175.800 0.056 0.000 1.097 208 F CA 1.370 59.398 58.000 0.047 0.000 1.264 208 F CB -0.089 38.938 39.000 0.044 0.000 1.001 208 F HN -0.065 nan 8.300 nan 0.000 0.479 209 A N 0.133 123.075 122.820 0.203 0.000 1.902 209 A HA -0.089 4.228 4.320 -0.004 0.000 0.217 209 A C 2.367 179.969 177.584 0.029 0.000 1.181 209 A CA 1.770 53.876 52.037 0.115 0.000 0.623 209 A CB -1.491 17.581 19.000 0.120 0.000 0.818 209 A HN 0.468 nan 8.150 nan 0.000 0.443 210 A N -0.797 122.038 122.820 0.025 0.000 1.873 210 A HA -0.102 4.216 4.320 -0.004 0.000 0.215 210 A C 2.223 179.790 177.584 -0.029 0.000 1.186 210 A CA 1.914 53.956 52.037 0.008 0.000 0.616 210 A CB -0.546 18.465 19.000 0.018 0.000 0.823 210 A HN 0.516 nan 8.150 nan 0.000 0.442 211 M N 0.453 120.008 119.600 -0.075 0.000 2.080 211 M HA -0.142 4.336 4.480 -0.004 0.000 0.260 211 M C 2.066 178.276 176.300 -0.149 0.000 1.068 211 M CA 2.472 57.695 55.300 -0.129 0.000 1.109 211 M CB -0.990 31.490 32.600 -0.201 0.000 1.342 211 M HN 0.378 nan 8.290 nan 0.000 0.405 212 S N 0.965 116.545 115.700 -0.201 0.000 2.368 212 S HA -0.060 4.407 4.470 -0.004 0.000 0.225 212 S C 2.051 176.720 174.600 0.115 0.000 1.030 212 S CA 1.401 59.561 58.200 -0.067 0.000 0.999 212 S CB -0.561 62.585 63.200 -0.090 0.000 0.844 212 S HN 0.693 nan 8.310 nan 0.000 0.459 213 A N 1.234 124.092 122.820 0.063 0.000 1.969 213 A HA 0.219 4.537 4.320 -0.004 0.000 0.218 213 A C 2.264 179.896 177.584 0.081 0.000 1.169 213 A CA 1.511 53.601 52.037 0.089 0.000 0.635 213 A CB -0.801 18.230 19.000 0.052 0.000 0.810 213 A HN 0.507 nan 8.150 nan 0.000 0.445 214 A N -0.462 122.376 122.820 0.030 0.000 2.016 214 A HA 0.349 4.666 4.320 -0.004 0.000 0.217 214 A C 2.347 179.914 177.584 -0.028 0.000 1.162 214 A CA 1.468 53.507 52.037 0.004 0.000 0.662 214 A CB -0.646 18.344 19.000 -0.017 0.000 0.812 214 A HN 0.895 nan 8.150 nan 0.000 0.450 215 A N -0.996 121.785 122.820 -0.064 0.000 1.968 215 A HA 0.322 4.640 4.320 -0.004 0.000 0.217 215 A C 0.565 177.917 177.584 -0.387 0.000 1.169 215 A CA 0.408 52.289 52.037 -0.259 0.000 0.638 215 A CB -0.303 18.464 19.000 -0.388 0.000 0.812 215 A HN 0.365 nan 8.150 nan 0.000 0.446 216 F N -0.227 119.731 119.950 0.014 0.000 2.425 216 F HA 0.412 4.937 4.527 -0.003 0.000 0.331 216 F C 0.183 176.030 175.800 0.079 0.000 1.085 216 F CA -1.320 56.724 58.000 0.073 0.000 1.028 216 F CB 0.809 39.919 39.000 0.184 0.000 1.177 216 F HN 0.000 nan 8.300 nan 0.000 0.487 217 D N 1.478 122.043 120.400 0.275 0.000 2.401 217 D HA 0.041 4.679 4.640 -0.004 0.000 0.254 217 D C 1.273 177.732 176.300 0.264 0.000 1.192 217 D CA 0.078 54.204 54.000 0.211 0.000 0.885 217 D CB 0.802 41.707 40.800 0.174 0.000 1.147 217 D HN 0.329 nan 8.370 nan 0.000 0.478 218 R N 3.457 124.057 120.500 0.166 0.000 2.092 218 R HA -0.029 4.309 4.340 -0.004 0.000 0.231 218 R C 1.422 177.781 176.300 0.099 0.000 1.119 218 R CA 1.350 57.523 56.100 0.120 0.000 0.970 218 R CB -0.515 29.830 30.300 0.074 0.000 0.864 218 R HN 0.604 nan 8.270 nan 0.000 0.440 219 N N -1.064 117.704 118.700 0.112 0.000 2.149 219 N HA -0.224 4.514 4.740 -0.004 0.000 0.188 219 N C 1.385 176.976 175.510 0.135 0.000 1.019 219 N CA 1.486 54.596 53.050 0.099 0.000 0.857 219 N CB -0.275 38.270 38.487 0.096 0.000 0.997 219 N HN 0.293 nan 8.380 nan 0.000 0.426 220 W N 1.962 123.279 121.300 0.028 0.000 2.407 220 W HA -0.070 4.587 4.660 -0.005 0.000 0.305 220 W C 2.021 178.544 176.519 0.007 0.000 1.196 220 W CA 0.637 57.998 57.345 0.026 0.000 1.311 220 W CB -0.569 28.921 29.460 0.050 0.000 1.135 220 W HN -0.280 nan 8.180 nan 0.000 0.514 221 V N 1.780 121.636 119.914 -0.097 0.000 2.332 221 V HA -0.339 3.778 4.120 -0.004 0.000 0.248 221 V C 2.526 178.448 176.094 -0.287 0.000 1.055 221 V CA 2.370 64.464 62.300 -0.344 0.000 1.038 221 V CB -1.865 29.875 31.823 -0.139 0.000 0.651 221 V HN 0.344 nan 8.190 nan 0.000 0.450 222 A N 0.485 123.221 122.820 -0.140 0.000 1.933 222 A HA -0.087 4.230 4.320 -0.004 0.000 0.218 222 A C 2.300 179.807 177.584 -0.128 0.000 1.175 222 A CA 1.843 53.818 52.037 -0.103 0.000 0.628 222 A CB -1.031 17.945 19.000 -0.040 0.000 0.814 222 A HN 0.574 nan 8.150 nan 0.000 0.444 223 G N -0.914 107.793 108.800 -0.156 0.000 2.848 223 G HA2 0.110 4.067 3.960 -0.004 0.000 0.208 223 G HA3 0.110 4.067 3.960 -0.004 0.000 0.208 223 G C 1.302 176.074 174.900 -0.212 0.000 1.152 223 G CA 0.389 45.404 45.100 -0.142 0.000 0.789 223 G HN 0.429 nan 8.290 nan 0.000 0.531 224 L N -0.222 120.801 121.223 -0.334 0.000 2.201 224 L HA 0.028 4.366 4.340 -0.004 0.000 0.212 224 L C 1.493 178.244 176.870 -0.197 0.000 1.105 224 L CA 0.575 55.199 54.840 -0.361 0.000 0.775 224 L CB 0.209 41.970 42.059 -0.496 0.000 0.913 224 L HN 0.097 nan 8.230 nan 0.000 0.440 225 V N -0.617 119.209 119.914 -0.145 0.000 2.909 225 V HA 0.531 4.649 4.120 -0.004 0.000 0.362 225 V C 0.256 176.322 176.094 -0.046 0.000 1.356 225 V CA 0.272 62.520 62.300 -0.085 0.000 1.195 225 V CB 0.402 32.178 31.823 -0.079 0.000 1.256 225 V HN 0.494 nan 8.190 nan 0.000 0.567 226 G N 0.000 108.771 108.800 -0.048 0.000 5.446 226 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 226 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 226 G CA 0.000 45.088 45.100 -0.019 0.000 0.502 226 G HN 0.000 nan 8.290 nan 0.000 0.925