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 3o3g_1_A DATA FIRST_RESID 2 DATA SEQUENCE GIDELYKKEF GIVAGVDEAG RGCLAGPVVA AAVVLEKEIE GINDSKQLSP DATA SEQUENCE AKRERLLDEI MEKAAVGIGI ASPEEIDLYN IFNATKLAMN RALENLSVKP DATA SEQUENCE SFVLVDGKGI ELSVPGTCLV KGDQKSKLIG AASIVAKVFR DRLMSEFHRM DATA SEQUENCE YPQFSFHKHK GYATKEHLNE IRKNGVLPIH RLSFEPVLEL LTDDLLREFF DATA SEQUENCE EKGLISENRF ERILNLLGAR KS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 2 G C 0.000 174.940 174.900 0.067 0.000 0.946 2 G CA 0.000 45.125 45.100 0.042 0.000 0.502 3 I N 2.782 123.420 120.570 0.114 0.000 2.151 3 I HA -0.287 3.885 4.170 0.003 0.000 0.236 3 I C 2.416 178.743 176.117 0.351 0.000 1.000 3 I CA 2.704 64.151 61.300 0.245 0.000 1.285 3 I CB -0.792 37.377 38.000 0.282 0.000 0.994 3 I HN 0.239 nan 8.210 nan 0.000 0.396 4 D N 0.760 121.314 120.400 0.257 0.000 2.137 4 D HA -0.245 4.397 4.640 0.003 0.000 0.189 4 D C 2.137 178.556 176.300 0.197 0.000 0.998 4 D CA 2.250 56.389 54.000 0.231 0.000 0.839 4 D CB -0.735 40.145 40.800 0.133 0.000 0.962 4 D HN 0.607 nan 8.370 nan 0.000 0.446 5 E N 1.454 121.721 120.200 0.112 0.000 2.058 5 E HA -0.157 4.195 4.350 0.003 0.000 0.194 5 E C 2.419 179.036 176.600 0.029 0.000 0.997 5 E CA 1.051 57.489 56.400 0.062 0.000 0.801 5 E CB -1.091 28.628 29.700 0.032 0.000 0.746 5 E HN 0.312 nan 8.360 nan 0.000 0.450 6 L N -1.292 119.928 121.223 -0.005 0.000 2.013 6 L HA -0.221 4.121 4.340 0.003 0.000 0.212 6 L C 2.840 179.615 176.870 -0.158 0.000 1.073 6 L CA 2.080 56.844 54.840 -0.127 0.000 0.753 6 L CB -0.453 41.468 42.059 -0.230 0.000 0.890 6 L HN 0.447 nan 8.230 nan 0.000 0.432 7 Y N -0.108 120.192 120.300 0.000 0.000 2.314 7 Y HA -0.175 4.376 4.550 0.002 0.000 0.293 7 Y C 2.542 178.457 175.900 0.025 0.000 1.129 7 Y CA 1.062 59.179 58.100 0.028 0.000 1.201 7 Y CB -0.229 38.330 38.460 0.164 0.000 0.999 7 Y HN 0.079 nan 8.280 nan 0.000 0.541 8 K N 0.103 120.610 120.400 0.179 0.000 2.057 8 K HA -0.159 4.163 4.320 0.003 0.000 0.207 8 K C 1.987 178.592 176.600 0.007 0.000 1.049 8 K CA 1.176 57.528 56.287 0.109 0.000 0.931 8 K CB -0.067 32.487 32.500 0.091 0.000 0.714 8 K HN 0.116 nan 8.250 nan 0.000 0.440 9 K N 1.186 121.554 120.400 -0.052 0.000 2.044 9 K HA -0.235 4.087 4.320 0.003 0.000 0.210 9 K C 2.065 178.561 176.600 -0.174 0.000 1.049 9 K CA 1.650 57.877 56.287 -0.101 0.000 0.927 9 K CB -0.264 32.162 32.500 -0.124 0.000 0.713 9 K HN 0.355 nan 8.250 nan 0.000 0.443 10 E N -0.736 119.270 120.200 -0.323 0.000 2.076 10 E HA -0.045 4.306 4.350 0.003 0.000 0.190 10 E C 1.538 177.769 176.600 -0.614 0.000 0.979 10 E CA 0.785 56.818 56.400 -0.612 0.000 0.807 10 E CB 0.116 29.172 29.700 -1.074 0.000 0.761 10 E HN 0.303 nan 8.360 nan 0.000 0.454 11 F N -1.116 118.785 119.950 -0.082 0.000 2.694 11 F HA 0.343 4.871 4.527 0.002 0.000 0.292 11 F C 1.377 177.185 175.800 0.015 0.000 1.121 11 F CA 0.085 58.053 58.000 -0.054 0.000 1.352 11 F CB 1.243 40.165 39.000 -0.129 0.000 1.107 11 F HN 0.267 nan 8.300 nan 0.000 0.597 12 G N 1.547 110.444 108.800 0.163 0.000 2.826 12 G HA2 -0.230 3.732 3.960 0.003 0.000 0.233 12 G HA3 -0.230 3.732 3.960 0.003 0.000 0.233 12 G C -0.297 174.684 174.900 0.134 0.000 1.296 12 G CA -0.472 44.700 45.100 0.121 0.000 1.001 12 G HN 0.019 nan 8.290 nan 0.000 0.576 13 I N 1.895 122.537 120.570 0.121 0.000 2.505 13 I HA 0.404 4.575 4.170 0.003 0.000 0.287 13 I C 0.215 176.413 176.117 0.135 0.000 1.104 13 I CA -0.262 61.100 61.300 0.104 0.000 1.387 13 I CB 0.850 38.893 38.000 0.070 0.000 1.404 13 I HN 0.279 nan 8.210 nan 0.000 0.528 14 V N 6.235 126.229 119.914 0.134 0.000 2.495 14 V HA 0.685 4.807 4.120 0.003 0.000 0.298 14 V C 0.297 176.435 176.094 0.074 0.000 1.031 14 V CA -0.532 61.858 62.300 0.151 0.000 0.871 14 V CB 1.607 33.555 31.823 0.209 0.000 0.988 14 V HN 0.859 nan 8.190 nan 0.000 0.432 15 A N 3.254 126.091 122.820 0.027 0.000 2.337 15 A HA 0.925 5.247 4.320 0.003 0.000 0.331 15 A C 0.202 177.765 177.584 -0.036 0.000 1.137 15 A CA -0.238 51.794 52.037 -0.008 0.000 0.807 15 A CB 1.588 20.570 19.000 -0.030 0.000 1.250 15 A HN 1.067 nan 8.150 nan 0.000 0.468 16 G N -0.260 108.522 108.800 -0.030 0.000 2.388 16 G HA2 0.562 4.524 3.960 0.003 0.000 0.330 16 G HA3 0.562 4.524 3.960 0.003 0.000 0.330 16 G C -1.091 173.779 174.900 -0.050 0.000 1.142 16 G CA -0.367 44.708 45.100 -0.041 0.000 0.908 16 G HN 0.880 nan 8.290 nan 0.000 0.473 17 V N 1.743 121.619 119.914 -0.063 0.000 2.638 17 V HA 0.637 4.759 4.120 0.003 0.000 0.306 17 V C -0.923 175.142 176.094 -0.048 0.000 1.052 17 V CA -0.626 61.635 62.300 -0.065 0.000 0.885 17 V CB 2.018 33.788 31.823 -0.090 0.000 0.999 17 V HN 0.898 nan 8.190 nan 0.000 0.424 18 D N 1.835 122.213 120.400 -0.037 0.000 2.599 18 D HA 0.545 5.186 4.640 0.003 0.000 0.252 18 D C -1.308 174.984 176.300 -0.013 0.000 1.232 18 D CA -0.397 53.592 54.000 -0.019 0.000 0.819 18 D CB 2.179 42.978 40.800 -0.002 0.000 1.401 18 D HN 0.658 nan 8.370 nan 0.000 0.429 19 E N 0.988 121.192 120.200 0.006 0.000 2.320 19 E HA 0.785 5.136 4.350 0.003 0.000 0.264 19 E C -1.666 174.968 176.600 0.056 0.000 0.923 19 E CA -1.090 55.322 56.400 0.019 0.000 0.796 19 E CB 1.760 31.467 29.700 0.011 0.000 1.262 19 E HN 0.415 nan 8.360 nan 0.000 0.428 20 A N -0.347 122.519 122.820 0.077 0.000 2.414 20 A HA 0.699 5.021 4.320 0.003 0.000 0.306 20 A C 0.389 178.056 177.584 0.138 0.000 1.054 20 A CA -0.217 51.894 52.037 0.123 0.000 0.724 20 A CB 1.106 20.185 19.000 0.132 0.000 1.267 20 A HN 1.436 nan 8.150 nan 0.000 0.418 21 G N 1.010 109.928 108.800 0.197 0.000 2.141 21 G HA2 -0.182 3.780 3.960 0.003 0.000 0.195 21 G HA3 -0.182 3.780 3.960 0.003 0.000 0.195 21 G C 0.722 175.678 174.900 0.094 0.000 1.012 21 G CA 0.613 45.794 45.100 0.136 0.000 0.696 21 G HN 0.993 nan 8.290 nan 0.000 0.508 22 R N 0.442 121.036 120.500 0.157 0.000 2.066 22 R HA 0.111 4.453 4.340 0.003 0.000 0.232 22 R C 2.597 179.028 176.300 0.219 0.000 1.131 22 R CA 2.635 58.838 56.100 0.172 0.000 0.955 22 R CB -0.586 29.816 30.300 0.170 0.000 0.851 22 R HN 0.539 nan 8.270 nan 0.000 0.432 23 G N -0.933 108.005 108.800 0.229 0.000 3.088 23 G HA2 0.063 4.025 3.960 0.003 0.000 0.217 23 G HA3 0.063 4.025 3.960 0.003 0.000 0.217 23 G C 0.348 175.307 174.900 0.097 0.000 1.159 23 G CA 0.196 45.450 45.100 0.258 0.000 0.760 23 G HN 0.495 nan 8.290 nan 0.000 0.550 24 C N -1.331 117.774 119.300 -0.325 0.000 2.396 24 C HA 0.642 5.103 4.460 0.003 0.000 0.359 24 C C 1.695 176.623 174.990 -0.103 0.000 1.307 24 C CA -0.822 57.866 59.018 -0.551 0.000 2.392 24 C CB 0.479 27.579 27.740 -1.067 0.000 2.245 24 C HN 0.148 nan 8.230 nan 0.000 0.615 25 L N 0.716 121.940 121.223 0.003 0.000 2.616 25 L HA 0.349 4.691 4.340 0.003 0.000 0.229 25 L C 1.042 177.942 176.870 0.050 0.000 1.110 25 L CA 0.617 55.501 54.840 0.074 0.000 0.884 25 L CB -0.374 41.764 42.059 0.132 0.000 1.115 25 L HN 0.939 nan 8.230 nan 0.000 0.481 26 A N -0.639 122.178 122.820 -0.004 0.000 2.539 26 A HA 0.722 5.044 4.320 0.003 0.000 0.296 26 A C -0.007 177.394 177.584 -0.305 0.000 1.073 26 A CA 0.049 51.967 52.037 -0.198 0.000 0.700 26 A CB 1.305 20.173 19.000 -0.220 0.000 1.296 26 A HN 0.211 nan 8.150 nan 0.000 0.405 27 G N 0.645 109.199 108.800 -0.411 0.000 2.795 27 G HA2 0.041 4.002 3.960 0.003 0.000 0.664 27 G HA3 0.041 4.002 3.960 0.003 0.000 0.664 27 G C -2.922 171.895 174.900 -0.137 0.000 1.381 27 G CA -0.281 44.670 45.100 -0.248 0.000 0.853 27 G HN 0.916 nan 8.290 nan 0.000 0.545 28 P HA 0.472 nan 4.420 nan 0.000 0.276 28 P C 0.034 177.331 177.300 -0.005 0.000 1.252 28 P CA -0.297 62.793 63.100 -0.017 0.000 0.802 28 P CB 1.600 33.322 31.700 0.038 0.000 1.035 29 V N 1.802 121.715 119.914 -0.001 0.000 2.567 29 V HA 0.307 4.428 4.120 0.003 0.000 0.289 29 V C -0.542 175.572 176.094 0.033 0.000 1.049 29 V CA -0.454 61.859 62.300 0.023 0.000 0.969 29 V CB 1.280 33.117 31.823 0.023 0.000 0.995 29 V HN 0.220 nan 8.190 nan 0.000 0.471 30 V N 6.267 126.211 119.914 0.050 0.000 2.555 30 V HA 0.905 5.027 4.120 0.003 0.000 0.302 30 V C 0.230 176.323 176.094 -0.001 0.000 1.038 30 V CA -0.010 62.311 62.300 0.036 0.000 0.887 30 V CB 1.403 33.295 31.823 0.114 0.000 0.991 30 V HN 1.220 nan 8.190 nan 0.000 0.434 31 A N 3.315 126.101 122.820 -0.056 0.000 2.413 31 A HA 1.023 5.345 4.320 0.003 0.000 0.307 31 A C -0.499 177.020 177.584 -0.108 0.000 1.087 31 A CA -0.342 51.656 52.037 -0.065 0.000 0.750 31 A CB 1.944 20.904 19.000 -0.067 0.000 1.296 31 A HN 1.458 nan 8.150 nan 0.000 0.423 32 A N 0.226 122.995 122.820 -0.086 0.000 2.414 32 A HA 0.879 5.201 4.320 0.003 0.000 0.306 32 A C -0.278 177.261 177.584 -0.075 0.000 1.054 32 A CA 0.019 51.998 52.037 -0.097 0.000 0.724 32 A CB 1.438 20.393 19.000 -0.076 0.000 1.267 32 A HN 2.366 nan 8.150 nan 0.000 0.418 33 A N 1.167 123.940 122.820 -0.077 0.000 2.331 33 A HA 0.731 5.053 4.320 0.003 0.000 0.320 33 A C -1.015 176.541 177.584 -0.047 0.000 1.138 33 A CA -0.490 51.510 52.037 -0.063 0.000 0.790 33 A CB 1.216 20.174 19.000 -0.069 0.000 1.206 33 A HN 1.305 nan 8.150 nan 0.000 0.470 34 V N 2.828 122.722 119.914 -0.033 0.000 2.577 34 V HA 0.455 4.576 4.120 0.003 0.000 0.303 34 V C -0.618 175.473 176.094 -0.006 0.000 1.042 34 V CA -0.539 61.751 62.300 -0.017 0.000 0.872 34 V CB 1.795 33.612 31.823 -0.009 0.000 0.998 34 V HN 0.679 nan 8.190 nan 0.000 0.423 35 V N 6.048 125.963 119.914 0.001 0.000 2.417 35 V HA 0.626 4.748 4.120 0.003 0.000 0.291 35 V C -0.655 175.449 176.094 0.017 0.000 1.024 35 V CA -0.530 61.778 62.300 0.014 0.000 0.861 35 V CB 1.599 33.431 31.823 0.014 0.000 0.985 35 V HN 0.642 nan 8.190 nan 0.000 0.436 36 L N 4.284 125.522 121.223 0.025 0.000 2.470 36 L HA 0.656 4.997 4.340 0.003 0.000 0.268 36 L C 0.386 177.274 176.870 0.030 0.000 0.964 36 L CA 0.298 55.153 54.840 0.024 0.000 0.839 36 L CB 2.196 44.269 42.059 0.023 0.000 1.276 36 L HN 0.505 nan 8.230 nan 0.000 0.403 37 E N 1.794 122.010 120.200 0.026 0.000 2.290 37 E HA 0.184 4.536 4.350 0.003 0.000 0.199 37 E C 0.006 176.620 176.600 0.023 0.000 0.912 37 E CA 0.227 56.643 56.400 0.026 0.000 0.924 37 E CB 0.195 29.910 29.700 0.024 0.000 0.901 37 E HN 0.390 nan 8.360 nan 0.000 0.487 38 K N 1.791 122.203 120.400 0.020 0.000 2.276 38 K HA 0.069 4.390 4.320 0.003 0.000 0.259 38 K C 0.336 176.947 176.600 0.019 0.000 1.001 38 K CA 0.043 56.341 56.287 0.018 0.000 0.927 38 K CB 0.454 32.964 32.500 0.015 0.000 0.969 38 K HN -0.044 nan 8.250 nan 0.000 0.490 39 E N 1.794 122.005 120.200 0.018 0.000 2.301 39 E HA 0.256 4.607 4.350 0.003 0.000 0.275 39 E C -0.795 175.815 176.600 0.017 0.000 1.030 39 E CA -0.314 56.097 56.400 0.018 0.000 0.852 39 E CB 0.590 30.300 29.700 0.017 0.000 1.060 39 E HN 0.370 nan 8.360 nan 0.000 0.401 40 I N 2.950 123.532 120.570 0.019 0.000 2.468 40 I HA 0.245 4.416 4.170 0.003 0.000 0.285 40 I C 0.051 176.179 176.117 0.018 0.000 1.039 40 I CA -0.510 60.800 61.300 0.018 0.000 1.074 40 I CB 1.634 39.645 38.000 0.018 0.000 1.228 40 I HN 0.616 nan 8.210 nan 0.000 0.436 41 E N 3.589 123.799 120.200 0.016 0.000 2.331 41 E HA 0.553 4.904 4.350 0.003 0.000 0.272 41 E C 1.011 177.620 176.600 0.016 0.000 1.036 41 E CA 0.006 56.416 56.400 0.016 0.000 0.864 41 E CB 1.234 30.943 29.700 0.014 0.000 1.035 41 E HN 1.096 nan 8.360 nan 0.000 0.408 42 G N 1.022 109.832 108.800 0.017 0.000 2.213 42 G HA2 -0.230 3.731 3.960 0.003 0.000 0.236 42 G HA3 -0.230 3.731 3.960 0.003 0.000 0.236 42 G C 0.562 175.473 174.900 0.018 0.000 0.991 42 G CA -0.038 45.072 45.100 0.016 0.000 0.629 42 G HN 0.883 nan 8.290 nan 0.000 0.517 43 I N 1.549 122.131 120.570 0.020 0.000 2.769 43 I HA 0.062 4.233 4.170 0.003 0.000 0.285 43 I C 1.122 177.252 176.117 0.022 0.000 1.173 43 I CA 0.520 61.832 61.300 0.021 0.000 1.389 43 I CB 0.427 38.441 38.000 0.023 0.000 1.404 43 I HN 0.146 nan 8.210 nan 0.000 0.544 44 N N 3.257 121.970 118.700 0.021 0.000 2.166 44 N HA 0.144 4.886 4.740 0.003 0.000 0.222 44 N C -0.189 175.334 175.510 0.022 0.000 1.282 44 N CA -0.014 53.049 53.050 0.021 0.000 0.890 44 N CB 0.653 39.152 38.487 0.019 0.000 1.114 44 N HN 0.762 nan 8.380 nan 0.000 0.494 45 D N -3.247 117.166 120.400 0.022 0.000 5.267 45 D HA 0.144 4.786 4.640 0.003 0.000 0.372 45 D C -0.060 176.254 176.300 0.024 0.000 1.837 45 D CA 0.459 54.473 54.000 0.023 0.000 1.048 45 D CB -0.625 40.188 40.800 0.022 0.000 1.500 45 D HN -0.148 nan 8.370 nan 0.000 0.683 46 S N -1.614 114.100 115.700 0.023 0.000 3.798 46 S HA 0.046 4.517 4.470 0.003 0.000 0.227 46 S C 0.762 175.374 174.600 0.021 0.000 1.126 46 S CA 0.775 58.990 58.200 0.025 0.000 1.030 46 S CB -0.461 62.758 63.200 0.032 0.000 1.189 46 S HN 0.387 nan 8.310 nan 0.000 0.464 47 K N 0.959 121.371 120.400 0.019 0.000 2.555 47 K HA 0.150 4.471 4.320 0.003 0.000 0.193 47 K C 1.616 178.220 176.600 0.007 0.000 1.032 47 K CA 0.785 57.078 56.287 0.009 0.000 1.004 47 K CB -0.043 32.463 32.500 0.009 0.000 0.804 47 K HN 0.388 nan 8.250 nan 0.000 0.496 48 Q N 0.541 120.348 119.800 0.012 0.000 2.402 48 Q HA 0.075 4.417 4.340 0.003 0.000 0.206 48 Q C -0.113 175.893 176.000 0.010 0.000 0.919 48 Q CA 0.144 55.954 55.803 0.011 0.000 0.923 48 Q CB 0.352 29.099 28.738 0.015 0.000 1.048 48 Q HN 0.215 nan 8.270 nan 0.000 0.515 49 L N 0.258 121.487 121.223 0.012 0.000 2.416 49 L HA 0.275 4.616 4.340 0.003 0.000 0.263 49 L C 0.455 177.331 176.870 0.009 0.000 1.065 49 L CA -0.237 54.610 54.840 0.012 0.000 0.798 49 L CB 1.266 43.335 42.059 0.015 0.000 1.267 49 L HN -0.031 nan 8.230 nan 0.000 0.467 50 S N -0.873 114.833 115.700 0.009 0.000 2.617 50 S HA 0.520 4.992 4.470 0.003 0.000 0.283 50 S C -2.138 172.468 174.600 0.011 0.000 1.189 50 S CA -1.151 57.054 58.200 0.008 0.000 1.036 50 S CB 1.492 64.696 63.200 0.007 0.000 1.014 50 S HN 0.415 nan 8.310 nan 0.000 0.522 51 P HA -0.062 nan 4.420 nan 0.000 0.215 51 P C 1.617 178.926 177.300 0.015 0.000 1.153 51 P CA 1.972 65.080 63.100 0.014 0.000 0.853 51 P CB -0.223 31.484 31.700 0.012 0.000 0.788 52 A N 0.030 122.858 122.820 0.013 0.000 1.883 52 A HA -0.261 4.060 4.320 0.003 0.000 0.217 52 A C 2.164 179.756 177.584 0.014 0.000 1.186 52 A CA 1.987 54.032 52.037 0.013 0.000 0.624 52 A CB -1.166 17.840 19.000 0.011 0.000 0.822 52 A HN 0.121 nan 8.150 nan 0.000 0.444 53 K N -0.793 119.615 120.400 0.014 0.000 2.009 53 K HA -0.138 4.184 4.320 0.003 0.000 0.210 53 K C 2.305 178.916 176.600 0.018 0.000 1.049 53 K CA 1.571 57.867 56.287 0.015 0.000 0.929 53 K CB -0.238 32.270 32.500 0.014 0.000 0.714 53 K HN 0.381 nan 8.250 nan 0.000 0.440 54 R N 0.764 121.276 120.500 0.020 0.000 2.159 54 R HA -0.130 4.211 4.340 0.003 0.000 0.237 54 R C 1.987 178.303 176.300 0.026 0.000 1.131 54 R CA 1.086 57.201 56.100 0.025 0.000 0.982 54 R CB -0.072 30.245 30.300 0.028 0.000 0.868 54 R HN 0.253 nan 8.270 nan 0.000 0.453 55 E N 0.029 120.243 120.200 0.023 0.000 2.152 55 E HA -0.135 4.217 4.350 0.003 0.000 0.192 55 E C 2.427 179.039 176.600 0.020 0.000 0.983 55 E CA 1.243 57.656 56.400 0.023 0.000 0.818 55 E CB -0.144 29.568 29.700 0.019 0.000 0.758 55 E HN 0.425 nan 8.360 nan 0.000 0.467 56 R N 1.310 121.821 120.500 0.018 0.000 2.062 56 R HA 0.033 4.374 4.340 0.003 0.000 0.229 56 R C 2.497 178.808 176.300 0.018 0.000 1.128 56 R CA 1.129 57.239 56.100 0.017 0.000 0.960 56 R CB -1.509 28.800 30.300 0.015 0.000 0.855 56 R HN 0.131 nan 8.270 nan 0.000 0.432 57 L N 0.490 121.725 121.223 0.020 0.000 2.141 57 L HA -0.060 4.282 4.340 0.003 0.000 0.209 57 L C 2.770 179.653 176.870 0.023 0.000 1.094 57 L CA 0.802 55.655 54.840 0.021 0.000 0.763 57 L CB -0.410 41.662 42.059 0.021 0.000 0.908 57 L HN 0.308 nan 8.230 nan 0.000 0.437 58 L N 0.043 121.282 121.223 0.026 0.000 1.994 58 L HA -0.253 4.089 4.340 0.003 0.000 0.208 58 L C 2.185 179.072 176.870 0.028 0.000 1.071 58 L CA 2.006 56.864 54.840 0.031 0.000 0.745 58 L CB -0.631 41.451 42.059 0.038 0.000 0.892 58 L HN 0.350 nan 8.230 nan 0.000 0.431 59 D N -0.248 120.166 120.400 0.024 0.000 2.123 59 D HA -0.268 4.373 4.640 0.003 0.000 0.196 59 D C 2.015 178.327 176.300 0.018 0.000 0.992 59 D CA 1.520 55.532 54.000 0.020 0.000 0.833 59 D CB 0.083 40.894 40.800 0.017 0.000 0.954 59 D HN 0.496 nan 8.370 nan 0.000 0.455 60 E N 0.055 120.266 120.200 0.018 0.000 2.107 60 E HA -0.079 4.273 4.350 0.003 0.000 0.191 60 E C 2.296 178.907 176.600 0.017 0.000 0.982 60 E CA 0.297 56.707 56.400 0.016 0.000 0.809 60 E CB 0.021 29.731 29.700 0.016 0.000 0.756 60 E HN 0.215 nan 8.360 nan 0.000 0.459 61 I N 0.618 121.199 120.570 0.020 0.000 2.315 61 I HA -0.249 3.922 4.170 0.003 0.000 0.248 61 I C 2.091 178.219 176.117 0.018 0.000 1.117 61 I CA 0.675 61.986 61.300 0.019 0.000 1.404 61 I CB -0.095 37.918 38.000 0.021 0.000 1.071 61 I HN 0.254 nan 8.210 nan 0.000 0.419 62 M N -0.225 119.388 119.600 0.021 0.000 2.394 62 M HA -0.112 4.369 4.480 0.003 0.000 0.264 62 M C 1.949 178.259 176.300 0.016 0.000 1.073 62 M CA 1.441 56.753 55.300 0.021 0.000 1.111 62 M CB -1.078 31.538 32.600 0.027 0.000 1.401 62 M HN 0.282 nan 8.290 nan 0.000 0.448 63 E N 0.308 120.517 120.200 0.015 0.000 2.112 63 E HA -0.091 4.261 4.350 0.003 0.000 0.190 63 E C 1.611 178.218 176.600 0.012 0.000 0.979 63 E CA 0.791 57.199 56.400 0.013 0.000 0.814 63 E CB 0.186 29.893 29.700 0.012 0.000 0.762 63 E HN 0.517 nan 8.360 nan 0.000 0.460 64 K N -0.371 120.037 120.400 0.013 0.000 2.360 64 K HA 0.283 4.605 4.320 0.003 0.000 0.196 64 K C 0.208 176.816 176.600 0.013 0.000 1.049 64 K CA -0.081 56.214 56.287 0.013 0.000 1.049 64 K CB 1.487 33.995 32.500 0.014 0.000 0.881 64 K HN -0.070 nan 8.250 nan 0.000 0.542 65 A N 1.163 123.990 122.820 0.012 0.000 2.354 65 A HA 0.759 5.080 4.320 0.003 0.000 0.321 65 A C -1.002 176.586 177.584 0.006 0.000 1.125 65 A CA -0.758 51.285 52.037 0.010 0.000 0.799 65 A CB 1.232 20.238 19.000 0.010 0.000 1.293 65 A HN 0.146 nan 8.150 nan 0.000 0.452 66 A N 0.804 123.626 122.820 0.004 0.000 2.320 66 A HA 0.605 4.926 4.320 0.003 0.000 0.287 66 A C -0.436 177.142 177.584 -0.010 0.000 1.181 66 A CA -0.260 51.775 52.037 -0.002 0.000 0.831 66 A CB 0.075 19.075 19.000 -0.001 0.000 1.102 66 A HN 1.150 nan 8.150 nan 0.000 0.513 67 V N 1.727 121.631 119.914 -0.017 0.000 2.735 67 V HA 0.783 4.904 4.120 0.003 0.000 0.310 67 V C 0.585 176.649 176.094 -0.051 0.000 1.061 67 V CA -0.187 62.094 62.300 -0.032 0.000 0.913 67 V CB 2.102 33.908 31.823 -0.029 0.000 1.005 67 V HN 1.180 nan 8.190 nan 0.000 0.428 68 G N 3.961 112.719 108.800 -0.070 0.000 2.513 68 G HA2 0.734 4.696 3.960 0.003 0.000 0.317 68 G HA3 0.734 4.696 3.960 0.003 0.000 0.317 68 G C -1.220 173.596 174.900 -0.140 0.000 1.277 68 G CA -0.457 44.588 45.100 -0.092 0.000 0.955 68 G HN 0.399 nan 8.290 nan 0.000 0.484 69 I N 1.443 121.895 120.570 -0.196 0.000 2.433 69 I HA 0.634 4.805 4.170 0.003 0.000 0.292 69 I C 0.509 176.478 176.117 -0.247 0.000 1.001 69 I CA -0.649 60.463 61.300 -0.312 0.000 1.119 69 I CB 1.421 39.059 38.000 -0.603 0.000 1.289 69 I HN 0.575 nan 8.210 nan 0.000 0.438 70 G N 5.887 114.561 108.800 -0.210 0.000 2.571 70 G HA2 0.790 4.752 3.960 0.003 0.000 0.304 70 G HA3 0.790 4.752 3.960 0.003 0.000 0.304 70 G C -1.439 173.399 174.900 -0.105 0.000 1.314 70 G CA -0.307 44.714 45.100 -0.132 0.000 0.975 70 G HN 0.337 nan 8.290 nan 0.000 0.485 71 I N 0.622 121.158 120.570 -0.056 0.000 2.647 71 I HA 0.681 4.853 4.170 0.003 0.000 0.295 71 I C 0.122 176.238 176.117 -0.002 0.000 1.078 71 I CA -0.736 60.556 61.300 -0.014 0.000 1.048 71 I CB 2.537 40.552 38.000 0.025 0.000 1.239 71 I HN 0.667 nan 8.210 nan 0.000 0.421 72 A N 3.488 126.311 122.820 0.005 0.000 2.330 72 A HA 0.776 5.098 4.320 0.003 0.000 0.313 72 A C -0.106 177.472 177.584 -0.010 0.000 1.124 72 A CA -0.529 51.514 52.037 0.009 0.000 0.774 72 A CB 1.074 20.089 19.000 0.025 0.000 1.198 72 A HN 0.738 nan 8.150 nan 0.000 0.465 73 S N 2.673 118.359 115.700 -0.023 0.000 2.614 73 S HA 0.413 4.884 4.470 0.003 0.000 0.265 73 S C -1.849 172.696 174.600 -0.092 0.000 1.303 73 S CA -0.772 57.402 58.200 -0.044 0.000 1.000 73 S CB 0.439 63.615 63.200 -0.041 0.000 0.935 73 S HN 0.384 nan 8.310 nan 0.000 0.551 74 P HA -0.179 nan 4.420 nan 0.000 0.217 74 P C 1.474 178.681 177.300 -0.156 0.000 1.151 74 P CA 1.702 64.698 63.100 -0.172 0.000 0.849 74 P CB -0.015 31.564 31.700 -0.203 0.000 0.787 75 E N 0.302 120.421 120.200 -0.135 0.000 2.051 75 E HA -0.238 4.114 4.350 0.003 0.000 0.192 75 E C 1.787 178.250 176.600 -0.228 0.000 0.991 75 E CA 1.302 57.616 56.400 -0.143 0.000 0.799 75 E CB -0.381 29.253 29.700 -0.111 0.000 0.748 75 E HN 0.266 nan 8.360 nan 0.000 0.449 76 E N 0.390 120.441 120.200 -0.247 0.000 2.110 76 E HA -0.177 4.175 4.350 0.003 0.000 0.193 76 E C 2.244 178.667 176.600 -0.295 0.000 0.988 76 E CA 1.250 57.401 56.400 -0.415 0.000 0.804 76 E CB -0.131 29.454 29.700 -0.191 0.000 0.745 76 E HN 0.409 nan 8.360 nan 0.000 0.458 77 I N 1.604 122.090 120.570 -0.140 0.000 2.163 77 I HA -0.282 3.890 4.170 0.003 0.000 0.243 77 I C 1.839 177.935 176.117 -0.034 0.000 1.085 77 I CA 1.157 62.423 61.300 -0.056 0.000 1.347 77 I CB -0.208 37.726 38.000 -0.110 0.000 1.044 77 I HN 0.029 nan 8.210 nan 0.000 0.408 78 D N 0.547 120.892 120.400 -0.092 0.000 2.144 78 D HA -0.111 4.531 4.640 0.003 0.000 0.199 78 D C 2.278 178.549 176.300 -0.049 0.000 0.984 78 D CA 1.256 55.230 54.000 -0.044 0.000 0.834 78 D CB -0.079 40.685 40.800 -0.061 0.000 0.955 78 D HN 0.321 nan 8.370 nan 0.000 0.465 79 L N -0.888 120.238 121.223 -0.162 0.000 2.249 79 L HA -0.057 4.284 4.340 0.003 0.000 0.207 79 L C 1.498 178.383 176.870 0.025 0.000 1.090 79 L CA 0.610 55.357 54.840 -0.155 0.000 0.802 79 L CB 0.002 41.855 42.059 -0.343 0.000 0.947 79 L HN 0.041 nan 8.230 nan 0.000 0.453 80 Y N -0.195 120.129 120.300 0.041 0.000 2.442 80 Y HA 0.192 4.744 4.550 0.002 0.000 0.250 80 Y C 0.571 176.517 175.900 0.078 0.000 1.113 80 Y CA -1.098 57.032 58.100 0.049 0.000 1.273 80 Y CB -0.647 37.835 38.460 0.036 0.000 1.138 80 Y HN 0.390 nan 8.280 nan 0.000 0.522 81 N N -0.767 118.061 118.700 0.214 0.000 5.219 81 N HA -0.251 4.491 4.740 0.003 0.000 0.370 81 N C -0.008 175.641 175.510 0.230 0.000 1.619 81 N CA 0.647 53.822 53.050 0.209 0.000 2.632 81 N CB -1.027 37.568 38.487 0.180 0.000 0.520 81 N HN 0.084 nan 8.380 nan 0.000 0.698 82 I N 0.209 120.932 120.570 0.256 0.000 2.493 82 I HA 0.098 4.270 4.170 0.003 0.000 0.254 82 I C 1.844 178.091 176.117 0.217 0.000 1.160 82 I CA 1.075 62.523 61.300 0.247 0.000 1.445 82 I CB -0.602 37.593 38.000 0.326 0.000 1.086 82 I HN 0.557 nan 8.210 nan 0.000 0.433 83 F N 1.333 121.336 119.950 0.089 0.000 2.113 83 F HA -0.196 4.332 4.527 0.002 0.000 0.297 83 F C 2.293 178.126 175.800 0.056 0.000 1.103 83 F CA 1.776 59.811 58.000 0.059 0.000 1.248 83 F CB -0.485 38.538 39.000 0.039 0.000 0.999 83 F HN 0.135 nan 8.300 nan 0.000 0.475 84 N N 0.475 119.261 118.700 0.143 0.000 2.354 84 N HA -0.044 4.697 4.740 0.003 0.000 0.179 84 N C 1.945 177.473 175.510 0.030 0.000 1.021 84 N CA 1.093 54.160 53.050 0.028 0.000 0.887 84 N CB -0.508 38.052 38.487 0.121 0.000 0.974 84 N HN 0.393 nan 8.380 nan 0.000 0.437 85 A N 0.540 123.430 122.820 0.116 0.000 1.930 85 A HA -0.075 4.246 4.320 0.003 0.000 0.217 85 A C 2.348 179.939 177.584 0.012 0.000 1.175 85 A CA 1.613 53.718 52.037 0.113 0.000 0.627 85 A CB -0.885 18.178 19.000 0.105 0.000 0.815 85 A HN 0.211 nan 8.150 nan 0.000 0.443 86 T N -0.204 114.327 114.554 -0.039 0.000 2.821 86 T HA -0.102 4.249 4.350 0.003 0.000 0.267 86 T C 1.953 176.561 174.700 -0.153 0.000 1.046 86 T CA 1.534 63.583 62.100 -0.086 0.000 1.139 86 T CB -0.139 68.670 68.868 -0.098 0.000 0.871 86 T HN 0.462 nan 8.240 nan 0.000 0.454 87 K N 0.395 120.646 120.400 -0.247 0.000 2.057 87 K HA -0.027 4.295 4.320 0.003 0.000 0.207 87 K C 2.227 178.739 176.600 -0.147 0.000 1.049 87 K CA 0.876 57.010 56.287 -0.254 0.000 0.931 87 K CB -0.378 31.925 32.500 -0.328 0.000 0.714 87 K HN 0.177 nan 8.250 nan 0.000 0.440 88 L N 1.135 122.298 121.223 -0.099 0.000 2.017 88 L HA -0.126 4.215 4.340 0.003 0.000 0.208 88 L C 2.177 179.018 176.870 -0.048 0.000 1.073 88 L CA 1.941 56.748 54.840 -0.054 0.000 0.745 88 L CB -0.774 41.291 42.059 0.011 0.000 0.894 88 L HN 0.096 nan 8.230 nan 0.000 0.432 89 A N -0.547 122.247 122.820 -0.044 0.000 1.908 89 A HA -0.258 4.063 4.320 0.003 0.000 0.218 89 A C 2.296 179.837 177.584 -0.072 0.000 1.181 89 A CA 2.315 54.323 52.037 -0.049 0.000 0.627 89 A CB -0.615 18.363 19.000 -0.038 0.000 0.818 89 A HN 0.566 nan 8.150 nan 0.000 0.445 90 M N -0.479 119.069 119.600 -0.086 0.000 2.117 90 M HA -0.162 4.319 4.480 0.003 0.000 0.262 90 M C 1.868 178.112 176.300 -0.094 0.000 1.065 90 M CA 1.423 56.666 55.300 -0.096 0.000 1.114 90 M CB -0.519 32.013 32.600 -0.113 0.000 1.361 90 M HN 0.398 nan 8.290 nan 0.000 0.408 91 N N 0.237 118.882 118.700 -0.093 0.000 2.166 91 N HA -0.101 4.641 4.740 0.003 0.000 0.186 91 N C 1.676 177.144 175.510 -0.071 0.000 1.019 91 N CA 1.195 54.195 53.050 -0.084 0.000 0.856 91 N CB -0.267 38.171 38.487 -0.082 0.000 0.993 91 N HN 0.380 nan 8.380 nan 0.000 0.426 92 R N 0.713 121.174 120.500 -0.065 0.000 2.092 92 R HA 0.035 4.377 4.340 0.003 0.000 0.231 92 R C 2.222 178.478 176.300 -0.073 0.000 1.119 92 R CA 1.139 57.203 56.100 -0.060 0.000 0.970 92 R CB -0.227 30.043 30.300 -0.051 0.000 0.864 92 R HN 0.162 nan 8.270 nan 0.000 0.440 93 A N 1.272 124.041 122.820 -0.086 0.000 1.877 93 A HA -0.145 4.177 4.320 0.003 0.000 0.216 93 A C 2.148 179.683 177.584 -0.082 0.000 1.186 93 A CA 1.188 53.167 52.037 -0.098 0.000 0.620 93 A CB -0.561 18.376 19.000 -0.104 0.000 0.822 93 A HN 0.183 nan 8.150 nan 0.000 0.443 94 L N -0.732 120.445 121.223 -0.077 0.000 2.042 94 L HA -0.225 4.117 4.340 0.003 0.000 0.210 94 L C 2.539 179.375 176.870 -0.057 0.000 1.076 94 L CA 1.719 56.518 54.840 -0.069 0.000 0.749 94 L CB -0.575 41.438 42.059 -0.076 0.000 0.893 94 L HN 0.474 nan 8.230 nan 0.000 0.432 95 E N -0.219 119.947 120.200 -0.055 0.000 2.204 95 E HA -0.159 4.193 4.350 0.003 0.000 0.194 95 E C 1.399 177.974 176.600 -0.042 0.000 0.989 95 E CA 0.666 57.039 56.400 -0.044 0.000 0.824 95 E CB -0.002 29.673 29.700 -0.041 0.000 0.756 95 E HN 0.437 nan 8.360 nan 0.000 0.477 96 N N 0.349 119.017 118.700 -0.052 0.000 2.336 96 N HA 0.004 4.746 4.740 0.003 0.000 0.189 96 N C -0.242 175.240 175.510 -0.047 0.000 1.113 96 N CA 0.061 53.080 53.050 -0.051 0.000 0.858 96 N CB 0.273 38.719 38.487 -0.069 0.000 0.970 96 N HN 0.060 nan 8.380 nan 0.000 0.471 97 L N 1.026 122.223 121.223 -0.044 0.000 2.313 97 L HA 0.147 4.489 4.340 0.003 0.000 0.282 97 L C 1.326 178.181 176.870 -0.024 0.000 1.092 97 L CA 0.408 55.227 54.840 -0.035 0.000 0.831 97 L CB 0.749 42.786 42.059 -0.036 0.000 1.159 97 L HN -0.092 nan 8.230 nan 0.000 0.442 98 S N 2.507 118.196 115.700 -0.018 0.000 2.447 98 S HA 0.021 4.493 4.470 0.003 0.000 0.233 98 S C 0.620 175.216 174.600 -0.007 0.000 1.006 98 S CA 0.246 58.439 58.200 -0.012 0.000 0.957 98 S CB 0.018 63.213 63.200 -0.008 0.000 0.773 98 S HN 0.406 nan 8.310 nan 0.000 0.507 99 V N 2.479 122.389 119.914 -0.006 0.000 2.432 99 V HA 0.247 4.369 4.120 0.003 0.000 0.275 99 V C 0.193 176.286 176.094 -0.002 0.000 1.043 99 V CA -0.510 61.790 62.300 0.000 0.000 0.925 99 V CB 1.395 33.221 31.823 0.004 0.000 0.985 99 V HN 0.110 nan 8.190 nan 0.000 0.466 100 K N 6.237 126.638 120.400 0.002 0.000 2.262 100 K HA 0.397 4.718 4.320 0.003 0.000 0.282 100 K C -2.466 174.140 176.600 0.010 0.000 1.066 100 K CA -1.558 54.728 56.287 -0.000 0.000 0.901 100 K CB 1.311 33.810 32.500 -0.001 0.000 1.089 100 K HN 0.433 nan 8.250 nan 0.000 0.476 101 P HA 0.147 nan 4.420 nan 0.000 0.278 101 P C -0.297 177.019 177.300 0.027 0.000 1.238 101 P CA -0.309 62.802 63.100 0.019 0.000 0.794 101 P CB 1.322 33.017 31.700 -0.009 0.000 0.955 102 S N 0.663 116.407 115.700 0.075 0.000 2.486 102 S HA 0.198 4.669 4.470 0.003 0.000 0.220 102 S C 0.044 174.711 174.600 0.113 0.000 1.011 102 S CA 0.428 58.686 58.200 0.098 0.000 0.921 102 S CB -0.271 63.021 63.200 0.154 0.000 0.785 102 S HN 0.506 nan 8.310 nan 0.000 0.517 103 F N 1.489 121.379 119.950 -0.101 0.000 2.619 103 F HA 0.554 5.082 4.527 0.002 0.000 0.308 103 F C -1.447 174.250 175.800 -0.171 0.000 1.097 103 F CA -1.212 56.652 58.000 -0.227 0.000 0.953 103 F CB 1.594 40.362 39.000 -0.387 0.000 1.287 103 F HN -0.104 nan 8.300 nan 0.000 0.446 104 V N 2.974 122.478 119.914 -0.684 0.000 2.876 104 V HA 0.709 4.830 4.120 0.003 0.000 0.312 104 V C -1.596 174.203 176.094 -0.493 0.000 1.085 104 V CA -0.984 61.068 62.300 -0.413 0.000 0.945 104 V CB 1.882 33.519 31.823 -0.310 0.000 1.017 104 V HN 0.744 nan 8.190 nan 0.000 0.428 105 L N 4.031 125.094 121.223 -0.267 0.000 2.298 105 L HA 0.694 5.035 4.340 0.003 0.000 0.284 105 L C -0.739 176.037 176.870 -0.157 0.000 1.013 105 L CA -0.716 53.986 54.840 -0.230 0.000 0.824 105 L CB 1.771 43.724 42.059 -0.176 0.000 1.221 105 L HN 0.565 nan 8.230 nan 0.000 0.418 106 V N 1.232 121.058 119.914 -0.147 0.000 2.417 106 V HA 0.205 4.327 4.120 0.003 0.000 0.291 106 V C -0.141 175.920 176.094 -0.055 0.000 1.024 106 V CA -0.737 61.501 62.300 -0.103 0.000 0.861 106 V CB 1.870 33.623 31.823 -0.117 0.000 0.985 106 V HN 0.641 nan 8.190 nan 0.000 0.436 107 D N 3.548 123.928 120.400 -0.034 0.000 2.425 107 D HA 0.487 5.128 4.640 0.003 0.000 0.247 107 D C 0.689 176.994 176.300 0.008 0.000 1.147 107 D CA 2.136 56.133 54.000 -0.006 0.000 0.879 107 D CB 0.985 41.787 40.800 0.004 0.000 1.179 107 D HN 1.023 nan 8.370 nan 0.000 0.456 108 G N 2.332 111.146 108.800 0.024 0.000 2.443 108 G HA2 0.116 4.078 3.960 0.003 0.000 0.209 108 G HA3 0.116 4.078 3.960 0.003 0.000 0.209 108 G C -0.966 173.963 174.900 0.048 0.000 1.176 108 G CA 0.019 45.145 45.100 0.044 0.000 1.074 108 G HN 0.870 nan 8.290 nan 0.000 0.577 109 K N 0.034 120.480 120.400 0.077 0.000 2.610 109 K HA 0.614 4.936 4.320 0.003 0.000 0.278 109 K C 0.555 177.237 176.600 0.137 0.000 0.964 109 K CA 0.710 57.044 56.287 0.078 0.000 0.859 109 K CB 1.035 33.567 32.500 0.054 0.000 1.434 109 K HN 2.768 nan 8.250 nan 0.000 0.410 110 G N 1.517 110.388 108.800 0.118 0.000 2.175 110 G HA2 -0.160 3.801 3.960 0.003 0.000 0.244 110 G HA3 -0.160 3.801 3.960 0.003 0.000 0.244 110 G C -0.199 174.867 174.900 0.276 0.000 0.982 110 G CA 0.287 45.487 45.100 0.167 0.000 0.641 110 G HN 0.495 nan 8.290 nan 0.000 0.527 111 I N 1.298 121.959 120.570 0.153 0.000 2.330 111 I HA 0.404 4.576 4.170 0.003 0.000 0.289 111 I C -0.529 175.572 176.117 -0.026 0.000 1.001 111 I CA -0.672 60.656 61.300 0.046 0.000 1.193 111 I CB 1.474 39.440 38.000 -0.057 0.000 1.345 111 I HN -0.088 nan 8.210 nan 0.000 0.461 112 E N 7.508 127.687 120.200 -0.034 0.000 2.155 112 E HA 0.513 4.865 4.350 0.003 0.000 0.264 112 E C -0.611 175.932 176.600 -0.096 0.000 0.886 112 E CA -0.503 55.856 56.400 -0.069 0.000 0.752 112 E CB 2.473 32.149 29.700 -0.040 0.000 1.133 112 E HN 0.495 nan 8.360 nan 0.000 0.414 113 L N 0.701 121.848 121.223 -0.126 0.000 2.440 113 L HA 0.268 4.609 4.340 0.003 0.000 0.262 113 L C 1.795 178.597 176.870 -0.113 0.000 1.072 113 L CA -0.489 54.275 54.840 -0.126 0.000 0.798 113 L CB 0.521 42.493 42.059 -0.144 0.000 1.307 113 L HN 0.474 nan 8.230 nan 0.000 0.475 114 S N -1.136 114.503 115.700 -0.101 0.000 2.537 114 S HA 0.010 4.481 4.470 0.003 0.000 0.240 114 S C 0.332 174.879 174.600 -0.090 0.000 0.981 114 S CA -0.053 58.097 58.200 -0.083 0.000 0.948 114 S CB -0.414 62.743 63.200 -0.071 0.000 0.759 114 S HN 0.267 nan 8.310 nan 0.000 0.531 115 V N 3.894 123.735 119.914 -0.122 0.000 2.540 115 V HA 0.463 4.584 4.120 0.003 0.000 0.302 115 V C -2.338 173.626 176.094 -0.217 0.000 1.035 115 V CA -2.294 59.920 62.300 -0.143 0.000 0.873 115 V CB 1.927 33.661 31.823 -0.148 0.000 0.992 115 V HN 0.191 nan 8.190 nan 0.000 0.428 116 P HA 0.442 nan 4.420 nan 0.000 0.268 116 P C -0.034 176.847 177.300 -0.697 0.000 1.205 116 P CA 0.507 63.434 63.100 -0.289 0.000 0.771 116 P CB 1.419 33.037 31.700 -0.136 0.000 0.858 117 G N 0.039 108.314 108.800 -0.875 0.000 2.427 117 G HA2 0.495 4.457 3.960 0.003 0.000 0.306 117 G HA3 0.495 4.457 3.960 0.003 0.000 0.306 117 G C -1.681 172.775 174.900 -0.741 0.000 1.280 117 G CA -0.258 43.910 45.100 -1.554 0.000 0.837 117 G HN 0.683 nan 8.290 nan 0.000 0.482 118 T N -1.901 112.341 114.554 -0.521 0.000 2.883 118 T HA 0.556 4.908 4.350 0.003 0.000 0.296 118 T C -1.033 173.589 174.700 -0.129 0.000 1.117 118 T CA -0.337 61.668 62.100 -0.159 0.000 1.006 118 T CB 1.279 70.184 68.868 0.062 0.000 1.191 118 T HN 0.866 nan 8.240 nan 0.000 0.508 119 C N 3.431 122.704 119.300 -0.045 0.000 2.329 119 C HA 0.683 5.144 4.460 0.003 0.000 0.329 119 C C -0.340 174.657 174.990 0.012 0.000 1.275 119 C CA -0.819 58.184 59.018 -0.024 0.000 1.726 119 C CB -0.347 27.393 27.740 0.000 0.000 2.291 119 C HN 0.704 nan 8.230 nan 0.000 0.514 120 L N 3.987 125.216 121.223 0.010 0.000 2.316 120 L HA 0.374 4.715 4.340 0.003 0.000 0.280 120 L C -0.113 176.777 176.870 0.033 0.000 1.006 120 L CA -0.475 54.385 54.840 0.034 0.000 0.836 120 L CB 1.195 43.276 42.059 0.037 0.000 1.221 120 L HN 0.419 nan 8.230 nan 0.000 0.418 121 V N 4.526 124.464 119.914 0.039 0.000 2.720 121 V HA -0.103 4.018 4.120 0.003 0.000 0.307 121 V C 1.096 177.212 176.094 0.037 0.000 1.071 121 V CA 0.440 62.762 62.300 0.037 0.000 1.199 121 V CB 0.420 32.264 31.823 0.037 0.000 0.900 121 V HN 0.835 nan 8.190 nan 0.000 0.494 122 K N 2.763 123.183 120.400 0.034 0.000 3.088 122 K HA -0.233 4.089 4.320 0.003 0.000 0.273 122 K C 1.470 178.090 176.600 0.033 0.000 1.111 122 K CA 0.570 56.877 56.287 0.033 0.000 0.803 122 K CB -1.399 31.120 32.500 0.032 0.000 1.226 122 K HN 1.070 nan 8.250 nan 0.000 0.485 123 G N 1.625 110.443 108.800 0.030 0.000 2.507 123 G HA2 -0.343 3.619 3.960 0.003 0.000 0.221 123 G HA3 -0.343 3.619 3.960 0.003 0.000 0.221 123 G C 0.937 175.853 174.900 0.027 0.000 1.119 123 G CA 1.478 46.594 45.100 0.027 0.000 0.751 123 G HN 0.666 nan 8.290 nan 0.000 0.574 124 D N 0.301 120.716 120.400 0.025 0.000 2.309 124 D HA -0.113 4.529 4.640 0.003 0.000 0.212 124 D C 2.085 178.402 176.300 0.028 0.000 0.968 124 D CA 1.229 55.243 54.000 0.025 0.000 0.882 124 D CB -0.424 40.391 40.800 0.025 0.000 0.918 124 D HN 0.663 nan 8.370 nan 0.000 0.503 125 Q N -0.796 119.023 119.800 0.031 0.000 2.159 125 Q HA 0.276 4.617 4.340 0.003 0.000 0.217 125 Q C 1.011 177.034 176.000 0.037 0.000 0.818 125 Q CA -0.388 55.434 55.803 0.031 0.000 1.008 125 Q CB 0.424 29.179 28.738 0.028 0.000 1.148 125 Q HN 0.040 nan 8.270 nan 0.000 0.491 126 K N -0.068 120.358 120.400 0.043 0.000 2.399 126 K HA 0.207 4.528 4.320 0.003 0.000 0.196 126 K C 0.094 176.733 176.600 0.065 0.000 1.103 126 K CA 0.206 56.527 56.287 0.056 0.000 0.986 126 K CB 1.364 33.903 32.500 0.065 0.000 0.952 126 K HN 0.069 nan 8.250 nan 0.000 0.541 127 S N 0.281 116.014 115.700 0.056 0.000 2.526 127 S HA 0.277 4.749 4.470 0.003 0.000 0.293 127 S C 0.381 175.009 174.600 0.045 0.000 1.092 127 S CA -0.725 57.511 58.200 0.060 0.000 0.980 127 S CB 1.281 64.512 63.200 0.052 0.000 1.048 127 S HN -0.093 nan 8.310 nan 0.000 0.483 128 K N 3.246 123.675 120.400 0.048 0.000 2.116 128 K HA 0.132 4.454 4.320 0.003 0.000 0.203 128 K C 1.836 178.455 176.600 0.032 0.000 1.052 128 K CA 0.968 57.278 56.287 0.038 0.000 0.952 128 K CB -0.583 31.941 32.500 0.040 0.000 0.729 128 K HN 0.642 nan 8.250 nan 0.000 0.446 129 L N 0.768 122.012 121.223 0.035 0.000 2.012 129 L HA -0.168 4.174 4.340 0.003 0.000 0.210 129 L C 2.440 179.317 176.870 0.011 0.000 1.073 129 L CA 1.279 56.133 54.840 0.023 0.000 0.748 129 L CB -0.520 41.554 42.059 0.025 0.000 0.891 129 L HN 0.070 nan 8.230 nan 0.000 0.431 130 I N -0.272 120.304 120.570 0.010 0.000 2.286 130 I HA -0.200 3.972 4.170 0.003 0.000 0.248 130 I C 2.642 178.766 176.117 0.011 0.000 1.115 130 I CA 1.350 62.652 61.300 0.003 0.000 1.392 130 I CB -0.947 37.054 38.000 0.002 0.000 1.065 130 I HN 0.297 nan 8.210 nan 0.000 0.418 131 G N 0.697 109.508 108.800 0.019 0.000 2.418 131 G HA2 -0.237 3.724 3.960 0.003 0.000 0.217 131 G HA3 -0.237 3.724 3.960 0.003 0.000 0.217 131 G C 1.875 176.787 174.900 0.020 0.000 1.158 131 G CA 0.871 45.984 45.100 0.022 0.000 0.771 131 G HN 0.492 nan 8.290 nan 0.000 0.545 132 A N 1.154 123.985 122.820 0.018 0.000 1.898 132 A HA 0.311 4.632 4.320 0.003 0.000 0.216 132 A C 2.823 180.415 177.584 0.013 0.000 1.181 132 A CA 2.176 54.223 52.037 0.017 0.000 0.620 132 A CB -0.798 18.212 19.000 0.016 0.000 0.819 132 A HN 0.782 nan 8.150 nan 0.000 0.442 133 A N 0.438 123.261 122.820 0.005 0.000 1.933 133 A HA -0.110 4.211 4.320 0.003 0.000 0.218 133 A C 2.508 180.097 177.584 0.007 0.000 1.175 133 A CA 2.384 54.419 52.037 -0.003 0.000 0.628 133 A CB -0.995 17.995 19.000 -0.016 0.000 0.814 133 A HN 1.018 nan 8.150 nan 0.000 0.444 134 S N -0.081 115.628 115.700 0.015 0.000 2.399 134 S HA -0.109 4.362 4.470 0.003 0.000 0.231 134 S C 1.842 176.464 174.600 0.037 0.000 1.022 134 S CA 1.409 59.625 58.200 0.026 0.000 0.983 134 S CB -0.684 62.533 63.200 0.028 0.000 0.803 134 S HN 0.467 nan 8.310 nan 0.000 0.480 135 I N 1.010 121.600 120.570 0.034 0.000 2.252 135 I HA -0.090 4.081 4.170 0.003 0.000 0.245 135 I C 2.515 178.665 176.117 0.054 0.000 1.102 135 I CA 0.826 62.151 61.300 0.041 0.000 1.385 135 I CB -0.308 37.712 38.000 0.034 0.000 1.064 135 I HN 0.207 nan 8.210 nan 0.000 0.414 136 V N 0.851 120.792 119.914 0.046 0.000 2.307 136 V HA -0.287 3.835 4.120 0.003 0.000 0.245 136 V C 2.707 178.853 176.094 0.087 0.000 1.045 136 V CA 1.947 64.283 62.300 0.059 0.000 1.024 136 V CB -0.948 30.888 31.823 0.022 0.000 0.651 136 V HN 0.484 nan 8.190 nan 0.000 0.449 137 A N 0.311 123.161 122.820 0.051 0.000 1.884 137 A HA -0.354 3.968 4.320 0.003 0.000 0.219 137 A C 2.224 179.888 177.584 0.132 0.000 1.197 137 A CA 2.786 54.863 52.037 0.067 0.000 0.637 137 A CB -0.627 18.397 19.000 0.039 0.000 0.827 137 A HN 0.498 nan 8.150 nan 0.000 0.450 138 K N -0.362 120.102 120.400 0.108 0.000 2.026 138 K HA -0.054 4.267 4.320 0.003 0.000 0.208 138 K C 1.722 178.395 176.600 0.122 0.000 1.048 138 K CA 1.924 58.279 56.287 0.114 0.000 0.929 138 K CB -0.822 31.727 32.500 0.083 0.000 0.713 138 K HN 0.179 nan 8.250 nan 0.000 0.439 139 V N 0.764 120.746 119.914 0.113 0.000 2.295 139 V HA -0.188 3.933 4.120 0.003 0.000 0.246 139 V C 2.145 178.309 176.094 0.118 0.000 1.049 139 V CA 2.017 64.377 62.300 0.099 0.000 1.024 139 V CB -0.636 31.238 31.823 0.085 0.000 0.648 139 V HN 0.356 nan 8.190 nan 0.000 0.447 140 F N 1.066 121.026 119.950 0.016 0.000 2.134 140 F HA -0.159 4.369 4.527 0.002 0.000 0.299 140 F C 2.598 178.402 175.800 0.007 0.000 1.097 140 F CA 2.131 60.134 58.000 0.005 0.000 1.264 140 F CB -0.241 38.759 39.000 -0.001 0.000 1.001 140 F HN -0.057 nan 8.300 nan 0.000 0.479 141 R N 0.188 120.847 120.500 0.265 0.000 2.090 141 R HA -0.137 4.204 4.340 0.003 0.000 0.228 141 R C 1.809 178.148 176.300 0.066 0.000 1.110 141 R CA 1.862 58.065 56.100 0.171 0.000 0.973 141 R CB -0.465 29.951 30.300 0.193 0.000 0.869 141 R HN 0.189 nan 8.270 nan 0.000 0.440 142 D N 0.080 120.525 120.400 0.075 0.000 2.144 142 D HA -0.168 4.474 4.640 0.003 0.000 0.199 142 D C 1.860 178.160 176.300 -0.000 0.000 0.984 142 D CA 1.034 55.071 54.000 0.063 0.000 0.834 142 D CB -0.119 40.721 40.800 0.067 0.000 0.955 142 D HN 0.199 nan 8.370 nan 0.000 0.465 143 R N 0.131 120.581 120.500 -0.083 0.000 2.081 143 R HA -0.023 4.318 4.340 0.003 0.000 0.235 143 R C 2.372 178.542 176.300 -0.216 0.000 1.131 143 R CA 0.746 56.748 56.100 -0.165 0.000 0.960 143 R CB -0.216 29.918 30.300 -0.277 0.000 0.856 143 R HN 0.163 nan 8.270 nan 0.000 0.436 144 L N -0.294 120.761 121.223 -0.280 0.000 2.046 144 L HA -0.212 4.130 4.340 0.003 0.000 0.208 144 L C 2.402 179.140 176.870 -0.220 0.000 1.077 144 L CA 0.973 55.627 54.840 -0.309 0.000 0.747 144 L CB -0.418 41.495 42.059 -0.243 0.000 0.896 144 L HN 0.282 nan 8.230 nan 0.000 0.432 145 M N -0.441 119.141 119.600 -0.029 0.000 2.117 145 M HA -0.160 4.321 4.480 0.003 0.000 0.262 145 M C 2.545 178.948 176.300 0.171 0.000 1.065 145 M CA 1.557 56.926 55.300 0.116 0.000 1.114 145 M CB -1.365 31.333 32.600 0.164 0.000 1.361 145 M HN 0.130 nan 8.290 nan 0.000 0.408 146 S N 0.189 115.962 115.700 0.121 0.000 2.374 146 S HA -0.211 4.260 4.470 0.003 0.000 0.227 146 S C 1.865 176.522 174.600 0.095 0.000 1.037 146 S CA 1.575 59.875 58.200 0.166 0.000 1.024 146 S CB -0.371 62.888 63.200 0.099 0.000 0.861 146 S HN 0.545 nan 8.310 nan 0.000 0.456 147 E N -0.006 120.158 120.200 -0.060 0.000 2.204 147 E HA -0.124 4.227 4.350 0.003 0.000 0.195 147 E C 1.517 178.055 176.600 -0.102 0.000 0.990 147 E CA 0.878 57.183 56.400 -0.158 0.000 0.821 147 E CB -0.135 29.375 29.700 -0.317 0.000 0.750 147 E HN 0.619 nan 8.360 nan 0.000 0.477 148 F N -0.424 119.538 119.950 0.020 0.000 2.234 148 F HA -0.116 4.411 4.527 0.001 0.000 0.296 148 F C 2.472 178.475 175.800 0.339 0.000 1.089 148 F CA 1.157 59.203 58.000 0.078 0.000 1.343 148 F CB -0.195 38.671 39.000 -0.224 0.000 1.040 148 F HN 0.228 nan 8.300 nan 0.000 0.498 149 H N 0.915 120.266 119.070 0.468 0.000 2.353 149 H HA -0.181 4.377 4.556 0.003 0.000 0.298 149 H C 2.324 177.778 175.328 0.210 0.000 1.103 149 H CA 1.616 57.901 56.048 0.394 0.000 1.293 149 H CB 0.016 29.887 29.762 0.181 0.000 1.372 149 H HN 0.181 nan 8.280 nan 0.000 0.501 150 R N -0.070 120.409 120.500 -0.035 0.000 2.096 150 R HA -0.149 4.192 4.340 0.003 0.000 0.235 150 R C 2.623 178.878 176.300 -0.074 0.000 1.127 150 R CA 1.639 57.633 56.100 -0.177 0.000 0.968 150 R CB -0.246 29.960 30.300 -0.156 0.000 0.861 150 R HN 0.440 nan 8.270 nan 0.000 0.440 151 M N -0.421 119.178 119.600 -0.001 0.000 2.319 151 M HA -0.089 4.393 4.480 0.003 0.000 0.265 151 M C -0.234 175.887 176.300 -0.298 0.000 1.068 151 M CA 1.546 56.746 55.300 -0.165 0.000 1.118 151 M CB 0.597 33.087 32.600 -0.182 0.000 1.395 151 M HN -0.017 nan 8.290 nan 0.000 0.435 152 Y N -0.597 119.858 120.300 0.258 0.000 2.658 152 Y HA 0.365 4.916 4.550 0.002 0.000 0.362 152 Y C -2.128 174.022 175.900 0.416 0.000 1.017 152 Y CA -2.322 55.981 58.100 0.340 0.000 1.134 152 Y CB 0.073 38.767 38.460 0.390 0.000 1.144 152 Y HN 0.122 nan 8.280 nan 0.000 0.655 153 P HA -0.211 nan 4.420 nan 0.000 0.217 153 P C 1.417 178.923 177.300 0.343 0.000 1.148 153 P CA 1.506 64.772 63.100 0.278 0.000 0.834 153 P CB 0.433 32.202 31.700 0.116 0.000 0.783 154 Q N -1.899 118.089 119.800 0.313 0.000 2.488 154 Q HA 0.043 4.384 4.340 0.003 0.000 0.211 154 Q C 0.074 176.033 176.000 -0.067 0.000 0.967 154 Q CA 0.644 56.514 55.803 0.111 0.000 0.926 154 Q CB -0.387 28.370 28.738 0.033 0.000 0.992 154 Q HN 0.365 nan 8.270 nan 0.000 0.506 155 F N 0.478 120.493 119.950 0.108 0.000 2.426 155 F HA 0.158 4.686 4.527 0.001 0.000 0.348 155 F C 0.709 176.341 175.800 -0.279 0.000 1.124 155 F CA -0.892 57.009 58.000 -0.165 0.000 1.008 155 F CB 1.484 40.169 39.000 -0.526 0.000 1.139 155 F HN -0.199 nan 8.300 nan 0.000 0.452 156 S N 2.256 117.839 115.700 -0.195 0.000 3.593 156 S HA 0.017 4.488 4.470 0.003 0.000 0.224 156 S C 1.172 175.354 174.600 -0.696 0.000 1.333 156 S CA -0.283 57.707 58.200 -0.350 0.000 1.164 156 S CB -1.165 61.872 63.200 -0.272 0.000 1.281 156 S HN 0.521 nan 8.310 nan 0.000 0.457 157 F N 2.635 122.452 119.950 -0.221 0.000 2.250 157 F HA -0.143 4.385 4.527 0.001 0.000 0.301 157 F C 2.663 178.399 175.800 -0.106 0.000 1.077 157 F CA 1.261 59.135 58.000 -0.210 0.000 1.348 157 F CB -0.678 38.393 39.000 0.119 0.000 1.040 157 F HN 0.605 nan 8.300 nan 0.000 0.509 158 H N -0.471 118.569 119.070 -0.049 0.000 2.521 158 H HA -0.001 4.558 4.556 0.006 0.000 0.286 158 H C 1.325 176.617 175.328 -0.060 0.000 1.034 158 H CA 1.141 57.195 56.048 0.009 0.000 1.278 158 H CB -0.552 29.265 29.762 0.093 0.000 1.386 158 H HN 0.288 nan 8.280 nan 0.000 0.567 159 K N 0.164 120.223 120.400 -0.569 0.000 2.273 159 K HA 0.026 4.347 4.320 0.003 0.000 0.206 159 K C 1.883 178.384 176.600 -0.165 0.000 1.072 159 K CA 0.698 56.730 56.287 -0.426 0.000 0.953 159 K CB 0.004 32.174 32.500 -0.550 0.000 1.043 159 K HN 0.513 nan 8.250 nan 0.000 0.477 160 H N 0.416 119.458 119.070 -0.046 0.000 2.548 160 H HA 0.268 4.825 4.556 0.001 0.000 0.265 160 H C -0.017 175.451 175.328 0.232 0.000 0.969 160 H CA 0.013 56.102 56.048 0.068 0.000 1.155 160 H CB 0.194 29.990 29.762 0.057 0.000 1.394 160 H HN -0.091 nan 8.280 nan 0.000 0.570 161 K N 0.087 120.662 120.400 0.292 0.000 3.048 161 K HA -0.209 4.112 4.320 0.003 0.000 0.274 161 K C 1.276 178.179 176.600 0.506 0.000 1.098 161 K CA 1.010 57.543 56.287 0.409 0.000 0.807 161 K CB -2.329 30.422 32.500 0.419 0.000 1.217 161 K HN 0.981 nan 8.250 nan 0.000 0.477 162 G N -1.387 107.833 108.800 0.700 0.000 2.175 162 G HA2 -0.370 3.592 3.960 0.003 0.000 0.244 162 G HA3 -0.370 3.592 3.960 0.003 0.000 0.244 162 G C 0.260 175.386 174.900 0.376 0.000 0.982 162 G CA 0.411 45.791 45.100 0.467 0.000 0.641 162 G HN 0.318 nan 8.290 nan 0.000 0.527 163 Y N 0.093 120.608 120.300 0.358 0.000 2.296 163 Y HA 0.421 4.977 4.550 0.010 0.000 0.343 163 Y C 1.527 177.586 175.900 0.264 0.000 1.292 163 Y CA 0.369 58.633 58.100 0.274 0.000 1.490 163 Y CB 0.686 39.263 38.460 0.194 0.000 1.359 163 Y HN 0.283 nan 8.280 nan 0.000 0.599 164 A N 1.200 124.207 122.820 0.311 0.000 3.033 164 A HA 0.164 4.485 4.320 0.003 0.000 0.250 164 A C 0.465 178.111 177.584 0.103 0.000 1.633 164 A CA -0.107 52.012 52.037 0.137 0.000 1.290 164 A CB -1.891 17.168 19.000 0.098 0.000 1.048 164 A HN 0.691 nan 8.150 nan 0.000 0.648 165 T N -2.803 111.820 114.554 0.114 0.000 2.828 165 T HA 0.183 4.535 4.350 0.003 0.000 0.290 165 T C 1.189 175.906 174.700 0.028 0.000 1.019 165 T CA -0.174 61.971 62.100 0.074 0.000 1.031 165 T CB 1.082 70.007 68.868 0.095 0.000 1.001 165 T HN 0.390 nan 8.240 nan 0.000 0.531 166 K N 0.276 120.691 120.400 0.024 0.000 2.032 166 K HA -0.185 4.137 4.320 0.003 0.000 0.209 166 K C 1.939 178.542 176.600 0.005 0.000 1.048 166 K CA 1.625 57.916 56.287 0.007 0.000 0.927 166 K CB -0.248 32.257 32.500 0.008 0.000 0.712 166 K HN 0.633 nan 8.250 nan 0.000 0.441 167 E N 0.011 120.226 120.200 0.025 0.000 2.118 167 E HA -0.206 4.146 4.350 0.003 0.000 0.195 167 E C 1.916 178.535 176.600 0.031 0.000 0.992 167 E CA 1.113 57.534 56.400 0.034 0.000 0.804 167 E CB -0.414 29.331 29.700 0.075 0.000 0.741 167 E HN 0.568 nan 8.360 nan 0.000 0.458 168 H N -0.258 118.688 119.070 -0.206 0.000 2.326 168 H HA -0.045 4.513 4.556 0.002 0.000 0.301 168 H C 2.038 177.286 175.328 -0.134 0.000 1.081 168 H CA 0.610 56.445 56.048 -0.355 0.000 1.334 168 H CB 0.217 29.544 29.762 -0.724 0.000 1.385 168 H HN 0.035 nan 8.280 nan 0.000 0.504 169 L N 1.128 122.298 121.223 -0.088 0.000 2.042 169 L HA -0.209 4.133 4.340 0.003 0.000 0.210 169 L C 2.057 178.884 176.870 -0.071 0.000 1.076 169 L CA 1.298 56.063 54.840 -0.126 0.000 0.749 169 L CB -1.181 40.820 42.059 -0.096 0.000 0.893 169 L HN 0.441 nan 8.230 nan 0.000 0.432 170 N N 0.468 119.140 118.700 -0.047 0.000 2.036 170 N HA -0.218 4.524 4.740 0.003 0.000 0.195 170 N C 1.732 177.195 175.510 -0.078 0.000 1.037 170 N CA 1.396 54.415 53.050 -0.051 0.000 0.855 170 N CB -0.222 38.240 38.487 -0.041 0.000 1.033 170 N HN 0.439 nan 8.380 nan 0.000 0.423 171 E N 0.270 120.408 120.200 -0.102 0.000 2.118 171 E HA -0.101 4.251 4.350 0.003 0.000 0.195 171 E C 2.023 178.498 176.600 -0.208 0.000 0.992 171 E CA 0.687 56.918 56.400 -0.280 0.000 0.804 171 E CB -0.126 29.312 29.700 -0.435 0.000 0.741 171 E HN 0.391 nan 8.360 nan 0.000 0.458 172 I N 0.834 121.422 120.570 0.030 0.000 2.202 172 I HA -0.264 3.908 4.170 0.003 0.000 0.242 172 I C 2.463 178.592 176.117 0.020 0.000 1.091 172 I CA 1.154 62.516 61.300 0.104 0.000 1.368 172 I CB -0.224 37.733 38.000 -0.071 0.000 1.058 172 I HN 0.033 nan 8.210 nan 0.000 0.410 173 R N 0.480 120.963 120.500 -0.029 0.000 2.081 173 R HA -0.144 4.197 4.340 0.003 0.000 0.235 173 R C 2.380 178.669 176.300 -0.018 0.000 1.131 173 R CA 0.942 57.027 56.100 -0.025 0.000 0.960 173 R CB -0.300 29.979 30.300 -0.035 0.000 0.856 173 R HN 0.193 nan 8.270 nan 0.000 0.436 174 K N 0.565 120.941 120.400 -0.041 0.000 2.062 174 K HA -0.050 4.271 4.320 0.003 0.000 0.205 174 K C 1.215 177.801 176.600 -0.023 0.000 1.051 174 K CA 1.277 57.538 56.287 -0.043 0.000 0.941 174 K CB 0.127 32.581 32.500 -0.077 0.000 0.719 174 K HN 0.219 nan 8.250 nan 0.000 0.440 175 N N -0.696 117.989 118.700 -0.025 0.000 2.407 175 N HA 0.058 4.799 4.740 0.003 0.000 0.182 175 N C 0.357 175.984 175.510 0.196 0.000 1.079 175 N CA 0.859 53.939 53.050 0.050 0.000 0.882 175 N CB 1.141 39.569 38.487 -0.098 0.000 1.106 175 N HN 0.246 nan 8.380 nan 0.000 0.461 176 G N 1.010 109.938 108.800 0.213 0.000 2.617 176 G HA2 -0.151 3.810 3.960 0.003 0.000 0.686 176 G HA3 -0.151 3.810 3.960 0.003 0.000 0.686 176 G C -0.600 174.478 174.900 0.298 0.000 1.214 176 G CA -0.809 44.416 45.100 0.208 0.000 0.796 176 G HN -0.003 nan 8.290 nan 0.000 0.654 177 V N 1.895 121.916 119.914 0.179 0.000 2.763 177 V HA 0.386 4.507 4.120 0.003 0.000 0.306 177 V C 1.290 177.637 176.094 0.421 0.000 1.059 177 V CA 0.312 62.721 62.300 0.181 0.000 1.138 177 V CB 0.784 32.680 31.823 0.123 0.000 0.940 177 V HN 0.664 nan 8.190 nan 0.000 0.489 178 L N 5.280 126.777 121.223 0.456 0.000 2.313 178 L HA 0.438 4.779 4.340 0.003 0.000 0.268 178 L C -1.684 175.082 176.870 -0.173 0.000 1.010 178 L CA -1.814 53.043 54.840 0.028 0.000 0.814 178 L CB 1.463 43.214 42.059 -0.512 0.000 1.304 178 L HN 0.346 nan 8.230 nan 0.000 0.441 179 P HA -0.102 nan 4.420 nan 0.000 0.222 179 P C 1.375 178.447 177.300 -0.380 0.000 1.147 179 P CA 1.073 63.829 63.100 -0.573 0.000 0.790 179 P CB 0.071 31.413 31.700 -0.596 0.000 0.780 180 I N -5.111 115.152 120.570 -0.513 0.000 3.428 180 I HA 0.069 4.240 4.170 0.003 0.000 0.286 180 I C 0.466 176.237 176.117 -0.577 0.000 1.287 180 I CA 0.065 61.001 61.300 -0.606 0.000 1.396 180 I CB -1.030 36.371 38.000 -0.999 0.000 1.062 180 I HN -0.123 nan 8.210 nan 0.000 0.471 181 H N 2.075 120.949 119.070 -0.327 0.000 2.790 181 H HA 0.313 4.870 4.556 0.002 0.000 0.358 181 H C -0.094 175.104 175.328 -0.218 0.000 1.103 181 H CA -0.135 55.783 56.048 -0.217 0.000 1.426 181 H CB 0.502 30.196 29.762 -0.114 0.000 1.424 181 H HN 0.150 nan 8.280 nan 0.000 0.599 182 R N 3.174 123.587 120.500 -0.145 0.000 2.325 182 R HA 0.051 4.392 4.340 0.003 0.000 0.323 182 R C 0.646 176.885 176.300 -0.102 0.000 1.177 182 R CA -0.132 55.791 56.100 -0.295 0.000 1.018 182 R CB 0.125 29.922 30.300 -0.838 0.000 1.070 182 R HN 0.581 nan 8.270 nan 0.000 0.495 183 L N 1.094 122.306 121.223 -0.018 0.000 2.456 183 L HA -0.135 4.207 4.340 0.003 0.000 0.224 183 L C 1.912 178.824 176.870 0.070 0.000 1.148 183 L CA 1.057 55.928 54.840 0.051 0.000 0.825 183 L CB -0.270 41.837 42.059 0.079 0.000 0.937 183 L HN 0.601 nan 8.230 nan 0.000 0.450 184 S N -1.426 114.334 115.700 0.101 0.000 2.528 184 S HA 0.076 4.548 4.470 0.003 0.000 0.219 184 S C 0.573 175.348 174.600 0.293 0.000 0.985 184 S CA -0.341 57.956 58.200 0.162 0.000 0.914 184 S CB -0.199 63.101 63.200 0.165 0.000 0.776 184 S HN 0.038 nan 8.310 nan 0.000 0.526 185 F N 3.215 123.159 119.950 -0.010 0.000 2.443 185 F HA 0.419 4.947 4.527 0.001 0.000 0.353 185 F C 1.693 177.479 175.800 -0.024 0.000 1.101 185 F CA -1.792 56.200 58.000 -0.013 0.000 1.226 185 F CB 0.478 39.472 39.000 -0.010 0.000 1.140 185 F HN 0.066 nan 8.300 nan 0.000 0.557 186 E N 4.400 124.632 120.200 0.053 0.000 2.049 186 E HA -0.198 4.154 4.350 0.003 0.000 0.198 186 E C -0.602 176.005 176.600 0.013 0.000 1.007 186 E CA 1.843 58.247 56.400 0.007 0.000 0.809 186 E CB -1.108 28.568 29.700 -0.041 0.000 0.749 186 E HN 0.380 nan 8.360 nan 0.000 0.450 187 P HA -0.076 nan 4.420 nan 0.000 0.218 187 P C 1.735 179.013 177.300 -0.038 0.000 1.149 187 P CA 0.948 64.037 63.100 -0.018 0.000 0.817 187 P CB 0.014 31.698 31.700 -0.026 0.000 0.785 188 V N -0.072 119.835 119.914 -0.012 0.000 2.407 188 V HA -0.145 3.977 4.120 0.003 0.000 0.245 188 V C 2.608 178.687 176.094 -0.024 0.000 1.041 188 V CA 0.987 63.252 62.300 -0.057 0.000 1.040 188 V CB -1.283 30.517 31.823 -0.038 0.000 0.671 188 V HN -0.004 nan 8.190 nan 0.000 0.455 189 L N 1.561 122.792 121.223 0.014 0.000 2.081 189 L HA -0.231 4.110 4.340 0.003 0.000 0.212 189 L C 2.530 179.392 176.870 -0.014 0.000 1.080 189 L CA 2.494 57.339 54.840 0.007 0.000 0.754 189 L CB -0.714 41.357 42.059 0.020 0.000 0.893 189 L HN 0.684 nan 8.230 nan 0.000 0.433 190 E N -1.615 118.573 120.200 -0.020 0.000 2.427 190 E HA -0.143 4.209 4.350 0.003 0.000 0.196 190 E C 1.823 178.404 176.600 -0.033 0.000 1.028 190 E CA 0.834 57.218 56.400 -0.027 0.000 0.864 190 E CB -0.323 29.361 29.700 -0.027 0.000 0.813 190 E HN 0.558 nan 8.360 nan 0.000 0.514 191 L N 0.584 121.783 121.223 -0.041 0.000 2.554 191 L HA 0.258 4.600 4.340 0.003 0.000 0.225 191 L C 1.055 177.901 176.870 -0.041 0.000 1.104 191 L CA -0.289 54.524 54.840 -0.044 0.000 0.866 191 L CB 0.243 42.265 42.059 -0.061 0.000 1.047 191 L HN 0.182 nan 8.230 nan 0.000 0.468 192 L N 0.632 121.832 121.223 -0.038 0.000 2.452 192 L HA 0.172 4.513 4.340 0.003 0.000 0.267 192 L C 0.425 177.266 176.870 -0.048 0.000 1.188 192 L CA 0.185 54.999 54.840 -0.044 0.000 0.821 192 L CB 1.229 43.271 42.059 -0.028 0.000 1.102 192 L HN 0.192 nan 8.230 nan 0.000 0.470 193 T N -2.803 111.712 114.554 -0.064 0.000 2.907 193 T HA 0.213 4.565 4.350 0.003 0.000 0.292 193 T C 0.538 175.204 174.700 -0.056 0.000 1.043 193 T CA -0.742 61.326 62.100 -0.053 0.000 1.003 193 T CB 1.672 70.511 68.868 -0.048 0.000 1.084 193 T HN 0.662 nan 8.240 nan 0.000 0.483 194 D N 1.118 121.498 120.400 -0.033 0.000 2.263 194 D HA -0.143 4.499 4.640 0.003 0.000 0.208 194 D C 0.706 177.019 176.300 0.022 0.000 0.971 194 D CA 1.033 55.031 54.000 -0.004 0.000 0.867 194 D CB -0.395 40.406 40.800 0.001 0.000 0.929 194 D HN 0.649 nan 8.370 nan 0.000 0.492 195 D N 0.493 120.886 120.400 -0.011 0.000 2.084 195 D HA -0.130 4.511 4.640 0.003 0.000 0.194 195 D C 1.996 178.259 176.300 -0.063 0.000 0.990 195 D CA 0.717 54.707 54.000 -0.016 0.000 0.826 195 D CB -0.365 40.421 40.800 -0.024 0.000 0.971 195 D HN 0.147 nan 8.370 nan 0.000 0.453 196 L N 0.188 121.325 121.223 -0.143 0.000 2.093 196 L HA -0.001 4.341 4.340 0.003 0.000 0.208 196 L C 1.880 178.454 176.870 -0.493 0.000 1.085 196 L CA 1.192 55.833 54.840 -0.331 0.000 0.755 196 L CB -0.621 41.206 42.059 -0.386 0.000 0.904 196 L HN 0.046 nan 8.230 nan 0.000 0.435 197 L N -0.236 120.839 121.223 -0.247 0.000 2.017 197 L HA -0.190 4.151 4.340 0.003 0.000 0.208 197 L C 2.700 179.713 176.870 0.238 0.000 1.073 197 L CA 1.757 56.587 54.840 -0.017 0.000 0.745 197 L CB -0.555 41.564 42.059 0.100 0.000 0.894 197 L HN 0.244 nan 8.230 nan 0.000 0.432 198 R N -0.754 119.890 120.500 0.239 0.000 2.115 198 R HA -0.177 4.164 4.340 0.003 0.000 0.230 198 R C 2.195 178.552 176.300 0.094 0.000 1.111 198 R CA 1.366 57.587 56.100 0.201 0.000 0.976 198 R CB -0.365 30.032 30.300 0.162 0.000 0.870 198 R HN 0.552 nan 8.270 nan 0.000 0.445 199 E N 0.324 120.547 120.200 0.038 0.000 2.072 199 E HA -0.175 4.177 4.350 0.003 0.000 0.191 199 E C 1.456 178.161 176.600 0.174 0.000 0.985 199 E CA 0.976 57.402 56.400 0.045 0.000 0.801 199 E CB 0.039 29.732 29.700 -0.012 0.000 0.750 199 E HN 0.132 nan 8.360 nan 0.000 0.452 200 F N 0.278 120.290 119.950 0.104 0.000 2.095 200 F HA -0.169 4.359 4.527 0.002 0.000 0.298 200 F C 2.202 178.066 175.800 0.107 0.000 1.104 200 F CA 0.869 58.934 58.000 0.107 0.000 1.232 200 F CB -1.217 37.870 39.000 0.145 0.000 0.987 200 F HN 0.152 nan 8.300 nan 0.000 0.475 201 F N 1.431 121.463 119.950 0.137 0.000 2.102 201 F HA -0.123 4.405 4.527 0.002 0.000 0.298 201 F C 2.514 178.258 175.800 -0.093 0.000 1.105 201 F CA 2.196 60.151 58.000 -0.076 0.000 1.239 201 F CB -1.103 37.592 39.000 -0.508 0.000 0.991 201 F HN 0.068 nan 8.300 nan 0.000 0.474 202 E N 0.542 120.618 120.200 -0.207 0.000 2.110 202 E HA -0.211 4.140 4.350 0.003 0.000 0.193 202 E C 2.088 178.569 176.600 -0.199 0.000 0.988 202 E CA 1.654 57.883 56.400 -0.285 0.000 0.804 202 E CB -0.981 28.641 29.700 -0.129 0.000 0.745 202 E HN 0.570 nan 8.360 nan 0.000 0.458 203 K N -1.433 118.923 120.400 -0.073 0.000 2.504 203 K HA 0.162 4.483 4.320 0.003 0.000 0.195 203 K C 1.299 177.860 176.600 -0.065 0.000 1.036 203 K CA 0.410 56.676 56.287 -0.035 0.000 0.984 203 K CB 0.143 32.673 32.500 0.050 0.000 0.788 203 K HN 0.511 nan 8.250 nan 0.000 0.488 204 G N 1.314 110.040 108.800 -0.122 0.000 2.147 204 G HA2 -0.256 3.706 3.960 0.003 0.000 0.244 204 G HA3 -0.256 3.706 3.960 0.003 0.000 0.244 204 G C 0.548 175.431 174.900 -0.029 0.000 1.005 204 G CA 0.095 45.127 45.100 -0.114 0.000 0.713 204 G HN 0.255 nan 8.290 nan 0.000 0.515 205 L N -0.386 120.842 121.223 0.008 0.000 2.341 205 L HA 0.366 4.708 4.340 0.003 0.000 0.214 205 L C 1.692 178.543 176.870 -0.031 0.000 1.115 205 L CA 0.965 55.783 54.840 -0.037 0.000 0.820 205 L CB -0.219 41.774 42.059 -0.110 0.000 0.944 205 L HN 0.636 nan 8.230 nan 0.000 0.452 206 I N -4.324 116.303 120.570 0.095 0.000 2.934 206 I HA 0.510 4.681 4.170 0.003 0.000 0.306 206 I C 0.214 176.482 176.117 0.251 0.000 1.110 206 I CA -0.842 60.541 61.300 0.139 0.000 1.019 206 I CB 2.036 40.151 38.000 0.192 0.000 1.227 206 I HN -0.136 nan 8.210 nan 0.000 0.434 207 S N 1.678 117.491 115.700 0.188 0.000 2.600 207 S HA 0.156 4.627 4.470 0.003 0.000 0.265 207 S C 0.832 175.588 174.600 0.261 0.000 1.325 207 S CA 0.015 58.350 58.200 0.224 0.000 1.002 207 S CB 1.516 64.784 63.200 0.114 0.000 0.921 207 S HN 0.920 nan 8.310 nan 0.000 0.554 208 E N 1.272 121.638 120.200 0.277 0.000 2.058 208 E HA -0.245 4.107 4.350 0.003 0.000 0.194 208 E C 1.441 178.038 176.600 -0.006 0.000 0.997 208 E CA 1.543 57.939 56.400 -0.008 0.000 0.801 208 E CB -0.275 29.495 29.700 0.117 0.000 0.746 208 E HN 0.716 nan 8.360 nan 0.000 0.450 209 N N 0.620 119.344 118.700 0.040 0.000 2.094 209 N HA -0.218 4.524 4.740 0.003 0.000 0.191 209 N C 1.841 177.349 175.510 -0.002 0.000 1.023 209 N CA 1.230 54.291 53.050 0.017 0.000 0.857 209 N CB -0.461 38.041 38.487 0.024 0.000 1.013 209 N HN 0.194 nan 8.380 nan 0.000 0.426 210 R N -0.359 120.153 120.500 0.020 0.000 2.062 210 R HA -0.065 4.277 4.340 0.003 0.000 0.229 210 R C 2.134 178.448 176.300 0.023 0.000 1.128 210 R CA 0.737 56.845 56.100 0.013 0.000 0.960 210 R CB -0.440 29.879 30.300 0.031 0.000 0.855 210 R HN 0.157 nan 8.270 nan 0.000 0.432 211 F N 2.120 122.006 119.950 -0.107 0.000 2.063 211 F HA -0.298 4.230 4.527 0.002 0.000 0.298 211 F C 2.203 177.904 175.800 -0.165 0.000 1.109 211 F CA 2.400 60.294 58.000 -0.176 0.000 1.212 211 F CB -0.548 38.140 39.000 -0.520 0.000 0.973 211 F HN 0.158 nan 8.300 nan 0.000 0.480 212 E N -0.165 119.876 120.200 -0.265 0.000 2.058 212 E HA -0.327 4.024 4.350 0.003 0.000 0.194 212 E C 2.422 178.867 176.600 -0.259 0.000 0.997 212 E CA 1.424 57.637 56.400 -0.312 0.000 0.801 212 E CB -0.276 29.354 29.700 -0.117 0.000 0.746 212 E HN 0.307 nan 8.360 nan 0.000 0.450 213 R N 0.704 121.112 120.500 -0.153 0.000 2.080 213 R HA -0.144 4.197 4.340 0.003 0.000 0.236 213 R C 2.205 178.429 176.300 -0.126 0.000 1.137 213 R CA 1.855 57.891 56.100 -0.106 0.000 0.943 213 R CB -0.625 29.641 30.300 -0.058 0.000 0.846 213 R HN 0.273 nan 8.270 nan 0.000 0.431 214 I N 0.816 121.304 120.570 -0.136 0.000 2.226 214 I HA -0.186 3.985 4.170 0.003 0.000 0.245 214 I C 2.249 178.254 176.117 -0.186 0.000 1.100 214 I CA 0.875 62.106 61.300 -0.116 0.000 1.374 214 I CB -1.330 36.635 38.000 -0.058 0.000 1.057 214 I HN 0.256 nan 8.210 nan 0.000 0.413 215 L N 1.638 122.649 121.223 -0.354 0.000 2.042 215 L HA -0.226 4.116 4.340 0.003 0.000 0.210 215 L C 2.202 178.938 176.870 -0.224 0.000 1.076 215 L CA 1.894 56.507 54.840 -0.379 0.000 0.749 215 L CB -0.768 40.881 42.059 -0.683 0.000 0.893 215 L HN 0.212 nan 8.230 nan 0.000 0.432 216 N N -0.428 118.155 118.700 -0.196 0.000 2.120 216 N HA -0.165 4.577 4.740 0.003 0.000 0.188 216 N C 1.906 177.365 175.510 -0.086 0.000 1.024 216 N CA 1.715 54.693 53.050 -0.121 0.000 0.852 216 N CB -0.400 38.028 38.487 -0.099 0.000 1.003 216 N HN 0.395 nan 8.380 nan 0.000 0.424 217 L N 0.535 121.710 121.223 -0.080 0.000 2.046 217 L HA -0.093 4.249 4.340 0.003 0.000 0.208 217 L C 2.259 179.098 176.870 -0.051 0.000 1.077 217 L CA 0.705 55.514 54.840 -0.052 0.000 0.747 217 L CB -0.435 41.603 42.059 -0.035 0.000 0.896 217 L HN 0.130 nan 8.230 nan 0.000 0.432 218 L N -0.388 120.795 121.223 -0.066 0.000 2.083 218 L HA -0.161 4.180 4.340 0.003 0.000 0.209 218 L C 2.619 179.458 176.870 -0.052 0.000 1.083 218 L CA 1.401 56.207 54.840 -0.057 0.000 0.752 218 L CB -0.929 41.088 42.059 -0.070 0.000 0.899 218 L HN 0.323 nan 8.230 nan 0.000 0.433 219 G N -0.798 107.966 108.800 -0.061 0.000 2.402 219 G HA2 -0.230 3.732 3.960 0.003 0.000 0.216 219 G HA3 -0.230 3.732 3.960 0.003 0.000 0.216 219 G C 1.672 176.549 174.900 -0.039 0.000 1.162 219 G CA 0.656 45.726 45.100 -0.049 0.000 0.777 219 G HN 0.471 nan 8.290 nan 0.000 0.539 220 A N -0.187 122.610 122.820 -0.039 0.000 2.121 220 A HA 0.157 4.479 4.320 0.003 0.000 0.218 220 A C 1.561 179.129 177.584 -0.027 0.000 1.154 220 A CA 0.279 52.297 52.037 -0.031 0.000 0.679 220 A CB -0.124 18.858 19.000 -0.030 0.000 0.795 220 A HN 0.121 nan 8.150 nan 0.000 0.458 221 R N 1.014 121.497 120.500 -0.029 0.000 2.345 221 R HA 0.281 4.622 4.340 0.003 0.000 0.331 221 R C -0.460 175.825 176.300 -0.024 0.000 1.067 221 R CA 0.480 56.564 56.100 -0.026 0.000 0.962 221 R CB -0.523 29.761 30.300 -0.027 0.000 0.987 221 R HN 0.483 nan 8.270 nan 0.000 0.451 222 K N 1.368 121.756 120.400 -0.021 0.000 2.571 222 K HA 0.229 4.551 4.320 0.003 0.000 0.252 222 K C -1.212 175.376 176.600 -0.019 0.000 0.956 222 K CA -0.228 56.046 56.287 -0.021 0.000 0.822 222 K CB 1.608 34.095 32.500 -0.021 0.000 1.286 222 K HN 0.483 nan 8.250 nan 0.000 0.439 223 S N 0.000 115.689 115.700 -0.019 0.000 2.498 223 S HA 0.000 4.472 4.470 0.003 0.000 0.327 223 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 223 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 223 S HN 0.000 nan 8.310 nan 0.000 0.517