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 2axe_1_A DATA FIRST_RESID 1 DATA SEQUENCE ScPAIHVFGA RETTASPGYG SSSTVVNGVL SAXPGSTAEA INYPAcGGQS DATA SEQUENCE ScGGASYSSS VAQGIAAVAS AVNSFNSQcP STKIVLVGYS QGGEIMDVAL DATA SEQUENCE cGGGDPNQGY TNTAVQLSSS AVNMVKAAIF MGDPMFRAGL SYEVGTcAAG DATA SEQUENCE GFDQRPAGFS cPSAAKIKSY cDASDPXccN GSNAATHQGY GSEYGSQALA DATA SEQUENCE FVKSKLG 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 c N 3.675 122.265 118.600 -0.017 0.000 2.355 2 c HA 0.754 5.366 4.570 0.069 0.000 0.332 2 c C -1.852 172.259 174.090 0.036 0.000 1.255 2 c CA -0.967 55.356 56.329 -0.011 0.000 1.792 2 c CB 0.611 43.078 42.510 -0.072 0.000 2.300 2 c HN 0.714 nan 8.230 nan 0.000 0.515 3 P HA 0.258 nan 4.420 nan 0.000 0.276 3 P C 0.187 177.547 177.300 0.099 0.000 1.252 3 P CA -0.134 63.023 63.100 0.094 0.000 0.802 3 P CB 0.830 32.607 31.700 0.128 0.000 1.035 4 A N 1.211 124.076 122.820 0.074 0.000 1.968 4 A HA 0.090 4.452 4.320 0.069 0.000 0.217 4 A C 1.146 178.789 177.584 0.097 0.000 1.169 4 A CA 0.998 53.077 52.037 0.070 0.000 0.638 4 A CB -0.576 18.449 19.000 0.043 0.000 0.812 4 A HN 0.538 nan 8.150 nan 0.000 0.446 5 I N -1.458 119.175 120.570 0.104 0.000 2.533 5 I HA 0.388 4.599 4.170 0.069 0.000 0.290 5 I C -0.724 175.472 176.117 0.133 0.000 1.056 5 I CA -0.608 60.756 61.300 0.105 0.000 1.057 5 I CB 2.190 40.219 38.000 0.048 0.000 1.240 5 I HN 0.316 nan 8.210 nan 0.000 0.423 6 H N 5.341 124.400 119.070 -0.018 0.000 2.717 6 H HA 0.805 5.402 4.556 0.070 0.000 0.366 6 H C -1.608 173.562 175.328 -0.264 0.000 1.132 6 H CA -0.792 55.119 56.048 -0.228 0.000 1.180 6 H CB 1.947 31.414 29.762 -0.492 0.000 1.678 6 H HN 0.365 nan 8.280 nan 0.000 0.537 7 V N 3.979 123.445 119.914 -0.747 0.000 2.769 7 V HA 0.657 4.818 4.120 0.069 0.000 0.312 7 V C -1.612 174.042 176.094 -0.733 0.000 1.061 7 V CA -0.676 61.323 62.300 -0.501 0.000 0.931 7 V CB 1.497 33.183 31.823 -0.227 0.000 1.010 7 V HN 0.615 nan 8.190 nan 0.000 0.433 8 F N 3.193 122.989 119.950 -0.258 0.000 2.467 8 F HA 0.860 5.428 4.527 0.069 0.000 0.336 8 F C 0.814 176.625 175.800 0.018 0.000 1.123 8 F CA -0.142 57.783 58.000 -0.125 0.000 0.964 8 F CB 2.290 41.234 39.000 -0.093 0.000 1.136 8 F HN 0.876 nan 8.300 nan 0.000 0.447 9 G N 1.283 110.266 108.800 0.304 0.000 2.513 9 G HA2 0.719 4.721 3.960 0.069 0.000 0.317 9 G HA3 0.719 4.721 3.960 0.069 0.000 0.317 9 G C -1.737 173.341 174.900 0.296 0.000 1.277 9 G CA -0.932 44.365 45.100 0.328 0.000 0.955 9 G HN 0.857 nan 8.290 nan 0.000 0.484 10 A N 2.671 125.634 122.820 0.238 0.000 2.356 10 A HA 0.801 5.163 4.320 0.069 0.000 0.310 10 A C 0.313 178.055 177.584 0.264 0.000 1.075 10 A CA -0.851 51.309 52.037 0.204 0.000 0.746 10 A CB 1.113 20.139 19.000 0.043 0.000 1.221 10 A HN 1.019 nan 8.150 nan 0.000 0.443 11 R N 2.169 122.852 120.500 0.305 0.000 2.546 11 R HA 0.514 4.896 4.340 0.069 0.000 0.266 11 R C -0.148 176.319 176.300 0.278 0.000 1.086 11 R CA -0.529 55.717 56.100 0.243 0.000 1.160 11 R CB 0.688 31.075 30.300 0.144 0.000 1.138 11 R HN 0.727 nan 8.270 nan 0.000 0.567 12 E N 1.299 121.630 120.200 0.219 0.000 2.322 12 E HA 0.110 4.501 4.350 0.069 0.000 0.257 12 E C -0.710 175.990 176.600 0.166 0.000 1.155 12 E CA -0.604 55.947 56.400 0.252 0.000 0.936 12 E CB 0.354 30.218 29.700 0.273 0.000 1.130 12 E HN 0.577 nan 8.360 nan 0.000 0.465 13 T N 1.516 116.191 114.554 0.202 0.000 2.902 13 T HA 0.090 4.481 4.350 0.069 0.000 0.301 13 T C 0.659 175.409 174.700 0.083 0.000 1.012 13 T CA 1.172 63.355 62.100 0.139 0.000 1.151 13 T CB -0.107 68.899 68.868 0.229 0.000 0.946 13 T HN 0.755 nan 8.240 nan 0.000 0.542 14 T N -0.910 113.658 114.554 0.025 0.000 6.974 14 T HA -0.245 4.147 4.350 0.069 0.000 0.287 14 T C 0.515 175.213 174.700 -0.004 0.000 2.146 14 T CA 0.579 62.682 62.100 0.005 0.000 3.451 14 T CB -2.199 66.683 68.868 0.024 0.000 1.630 14 T HN 1.305 nan 8.240 nan 0.000 1.173 15 A N 1.574 124.396 122.820 0.003 0.000 2.483 15 A HA 0.594 4.955 4.320 0.069 0.000 0.238 15 A C 0.835 178.403 177.584 -0.026 0.000 1.070 15 A CA 0.397 52.431 52.037 -0.005 0.000 0.770 15 A CB 0.269 19.275 19.000 0.010 0.000 1.008 15 A HN 0.985 nan 8.150 nan 0.000 0.497 16 S N 2.536 118.222 115.700 -0.023 0.000 2.579 16 S HA 0.322 4.834 4.470 0.069 0.000 0.275 16 S C -2.280 172.294 174.600 -0.043 0.000 1.345 16 S CA -0.573 57.608 58.200 -0.032 0.000 1.031 16 S CB -0.130 63.056 63.200 -0.024 0.000 0.892 16 S HN 0.614 nan 8.310 nan 0.000 0.529 17 P HA 0.297 nan 4.420 nan 0.000 0.263 17 P C 0.675 177.919 177.300 -0.095 0.000 1.175 17 P CA 1.095 64.152 63.100 -0.072 0.000 0.761 17 P CB 0.035 31.697 31.700 -0.063 0.000 0.794 18 G N 1.883 110.592 108.800 -0.152 0.000 2.255 18 G HA2 -0.171 3.831 3.960 0.069 0.000 0.216 18 G HA3 -0.171 3.831 3.960 0.069 0.000 0.216 18 G C -0.365 174.377 174.900 -0.264 0.000 1.307 18 G CA -0.538 44.376 45.100 -0.311 0.000 1.162 18 G HN 0.322 nan 8.290 nan 0.000 0.494 19 Y N 1.914 122.236 120.300 0.035 0.000 2.510 19 Y HA 0.396 4.987 4.550 0.068 0.000 0.273 19 Y C 2.430 178.354 175.900 0.039 0.000 1.119 19 Y CA 1.458 59.586 58.100 0.046 0.000 1.286 19 Y CB -0.355 38.121 38.460 0.027 0.000 1.061 19 Y HN 1.753 nan 8.280 nan 0.000 0.542 20 G N 0.427 109.308 108.800 0.135 0.000 2.614 20 G HA2 -0.385 3.617 3.960 0.069 0.000 0.303 20 G HA3 -0.385 3.617 3.960 0.069 0.000 0.303 20 G C 1.345 176.246 174.900 0.002 0.000 1.270 20 G CA 0.743 45.872 45.100 0.048 0.000 0.988 20 G HN 0.273 nan 8.290 nan 0.000 0.551 21 S N 0.898 116.511 115.700 -0.146 0.000 2.603 21 S HA 0.107 4.618 4.470 0.069 0.000 0.229 21 S C 2.402 176.934 174.600 -0.113 0.000 0.972 21 S CA 1.472 59.468 58.200 -0.339 0.000 0.935 21 S CB -0.182 62.372 63.200 -1.076 0.000 0.769 21 S HN 1.487 nan 8.310 nan 0.000 0.536 22 S N 1.585 117.345 115.700 0.100 0.000 2.561 22 S HA -0.049 4.463 4.470 0.069 0.000 0.225 22 S C 1.879 176.535 174.600 0.092 0.000 0.977 22 S CA 0.736 59.058 58.200 0.204 0.000 0.926 22 S CB -0.470 62.883 63.200 0.256 0.000 0.769 22 S HN 0.555 nan 8.310 nan 0.000 0.533 23 S N 1.624 117.355 115.700 0.051 0.000 2.400 23 S HA -0.180 4.332 4.470 0.069 0.000 0.232 23 S C 1.798 176.368 174.600 -0.051 0.000 1.025 23 S CA 1.739 59.917 58.200 -0.038 0.000 0.993 23 S CB -1.645 61.562 63.200 0.012 0.000 0.808 23 S HN 0.544 nan 8.310 nan 0.000 0.478 24 T N 2.119 116.672 114.554 -0.003 0.000 2.652 24 T HA -0.075 4.316 4.350 0.069 0.000 0.267 24 T C 1.982 176.683 174.700 0.001 0.000 1.039 24 T CA 1.824 63.926 62.100 0.002 0.000 1.153 24 T CB -0.665 68.222 68.868 0.031 0.000 0.863 24 T HN 0.588 nan 8.240 nan 0.000 0.428 25 V N 0.258 120.188 119.914 0.028 0.000 3.235 25 V HA 0.085 4.247 4.120 0.069 0.000 0.259 25 V C 2.199 178.278 176.094 -0.026 0.000 1.133 25 V CA 0.688 63.001 62.300 0.020 0.000 1.128 25 V CB -0.607 31.252 31.823 0.060 0.000 0.757 25 V HN 0.296 nan 8.190 nan 0.000 0.469 26 V N 1.946 121.815 119.914 -0.074 0.000 2.295 26 V HA -0.193 3.969 4.120 0.069 0.000 0.246 26 V C 2.604 178.590 176.094 -0.179 0.000 1.049 26 V CA 2.675 64.869 62.300 -0.176 0.000 1.024 26 V CB -1.036 30.558 31.823 -0.381 0.000 0.648 26 V HN 0.593 nan 8.190 nan 0.000 0.447 27 N N 0.735 119.338 118.700 -0.161 0.000 2.309 27 N HA -0.087 4.694 4.740 0.069 0.000 0.182 27 N C 1.835 177.302 175.510 -0.070 0.000 1.018 27 N CA 1.365 54.343 53.050 -0.119 0.000 0.876 27 N CB -0.653 37.778 38.487 -0.093 0.000 0.972 27 N HN 0.510 nan 8.380 nan 0.000 0.434 28 G N 0.507 109.277 108.800 -0.050 0.000 2.418 28 G HA2 -0.177 3.825 3.960 0.069 0.000 0.217 28 G HA3 -0.177 3.825 3.960 0.069 0.000 0.217 28 G C 1.648 176.532 174.900 -0.027 0.000 1.158 28 G CA 0.843 45.927 45.100 -0.026 0.000 0.771 28 G HN 0.194 nan 8.290 nan 0.000 0.545 29 V N 0.992 120.885 119.914 -0.035 0.000 2.307 29 V HA -0.099 4.063 4.120 0.069 0.000 0.245 29 V C 2.900 178.970 176.094 -0.040 0.000 1.045 29 V CA 1.319 63.599 62.300 -0.033 0.000 1.024 29 V CB -0.538 31.262 31.823 -0.038 0.000 0.651 29 V HN 0.323 nan 8.190 nan 0.000 0.449 30 L N -0.100 121.086 121.223 -0.061 0.000 2.079 30 L HA -0.192 4.189 4.340 0.069 0.000 0.210 30 L C 2.484 179.333 176.870 -0.035 0.000 1.081 30 L CA 1.788 56.594 54.840 -0.056 0.000 0.752 30 L CB -0.514 41.498 42.059 -0.079 0.000 0.896 30 L HN 0.317 nan 8.230 nan 0.000 0.433 31 S N -0.951 114.730 115.700 -0.033 0.000 2.496 31 S HA 0.181 4.692 4.470 0.069 0.000 0.224 31 S C 0.951 175.543 174.600 -0.015 0.000 0.996 31 S CA 0.316 58.503 58.200 -0.022 0.000 0.927 31 S CB 0.026 63.214 63.200 -0.021 0.000 0.774 31 S HN 0.396 nan 8.310 nan 0.000 0.524 35 G N 1.010 109.814 108.800 0.007 0.000 2.253 35 G HA2 -0.203 3.798 3.960 0.069 0.000 0.251 35 G HA3 -0.203 3.798 3.960 0.069 0.000 0.251 35 G C 0.428 175.341 174.900 0.022 0.000 0.998 35 G CA 0.430 45.538 45.100 0.015 0.000 0.621 35 G HN 1.246 nan 8.290 nan 0.000 0.524 36 S N 0.433 116.142 115.700 0.015 0.000 2.584 36 S HA 0.638 5.149 4.470 0.069 0.000 0.270 36 S C 0.279 174.886 174.600 0.012 0.000 1.346 36 S CA 0.991 59.202 58.200 0.019 0.000 1.018 36 S CB 1.653 64.855 63.200 0.002 0.000 0.899 36 S HN 1.769 nan 8.310 nan 0.000 0.542 37 T N -2.065 112.505 114.554 0.027 0.000 2.901 37 T HA 0.851 5.242 4.350 0.069 0.000 0.293 37 T C -0.580 174.087 174.700 -0.054 0.000 1.084 37 T CA -0.613 61.502 62.100 0.026 0.000 1.008 37 T CB 1.447 70.365 68.868 0.082 0.000 1.170 37 T HN 1.387 nan 8.240 nan 0.000 0.509 38 A N 1.005 123.775 122.820 -0.083 0.000 2.515 38 A HA 0.891 5.252 4.320 0.069 0.000 0.296 38 A C -0.940 176.596 177.584 -0.081 0.000 1.094 38 A CA -1.001 50.896 52.037 -0.234 0.000 0.718 38 A CB 1.595 20.472 19.000 -0.206 0.000 1.307 38 A HN 1.172 nan 8.150 nan 0.000 0.408 39 E N 0.405 120.511 120.200 -0.157 0.000 2.356 39 E HA 0.695 5.086 4.350 0.069 0.000 0.275 39 E C -0.613 176.056 176.600 0.113 0.000 0.904 39 E CA -0.898 55.501 56.400 -0.001 0.000 0.757 39 E CB 2.034 31.701 29.700 -0.056 0.000 1.232 39 E HN 1.027 nan 8.360 nan 0.000 0.442 40 A N 3.521 126.293 122.820 -0.081 0.000 2.331 40 A HA 0.420 4.781 4.320 0.069 0.000 0.283 40 A C 0.122 177.730 177.584 0.040 0.000 1.142 40 A CA -0.756 51.182 52.037 -0.166 0.000 0.812 40 A CB 0.289 18.942 19.000 -0.579 0.000 1.074 40 A HN 0.568 nan 8.150 nan 0.000 0.497 41 I N 2.108 122.756 120.570 0.129 0.000 2.618 41 I HA -0.022 4.190 4.170 0.069 0.000 0.284 41 I C 0.165 176.386 176.117 0.173 0.000 1.146 41 I CA 0.300 61.690 61.300 0.151 0.000 1.425 41 I CB -0.352 37.705 38.000 0.094 0.000 1.383 41 I HN 0.629 nan 8.210 nan 0.000 0.562 42 N N 7.637 126.426 118.700 0.149 0.000 2.437 42 N HA 0.417 5.198 4.740 0.069 0.000 0.243 42 N C -0.884 174.761 175.510 0.225 0.000 1.041 42 N CA -0.334 52.797 53.050 0.135 0.000 0.940 42 N CB 0.660 39.194 38.487 0.078 0.000 1.133 42 N HN 0.501 nan 8.380 nan 0.000 0.506 43 Y N 0.952 121.244 120.300 -0.013 0.000 2.677 43 Y HA 0.474 5.064 4.550 0.066 0.000 0.334 43 Y C -2.636 173.250 175.900 -0.022 0.000 1.196 43 Y CA -2.212 55.876 58.100 -0.020 0.000 1.059 43 Y CB 0.346 38.787 38.460 -0.032 0.000 1.315 43 Y HN 0.167 nan 8.280 nan 0.000 0.455 44 P HA -0.033 nan 4.420 nan 0.000 0.216 44 P C 0.436 177.383 177.300 -0.589 0.000 1.150 44 P CA 3.207 66.101 63.100 -0.343 0.000 0.837 44 P CB -0.279 31.324 31.700 -0.161 0.000 0.786 45 A N -2.516 119.623 122.820 -1.135 0.000 2.560 45 A HA -0.218 4.143 4.320 0.069 0.000 0.299 45 A C 0.333 177.763 177.584 -0.257 0.000 1.484 45 A CA 0.815 52.409 52.037 -0.738 0.000 0.749 45 A CB -2.301 16.349 19.000 -0.584 0.000 1.072 45 A HN 0.437 nan 8.150 nan 0.000 0.426 46 c N -1.391 117.106 118.600 -0.173 0.000 2.971 46 c HA 0.836 5.448 4.570 0.069 0.000 0.310 46 c C 1.135 175.254 174.090 0.048 0.000 1.285 46 c CA 0.370 56.669 56.329 -0.051 0.000 1.593 46 c CB 1.979 44.453 42.510 -0.061 0.000 2.076 46 c HN 1.634 nan 8.230 nan 0.000 0.472 47 G N 0.509 109.369 108.800 0.100 0.000 4.867 47 G HA2 0.485 4.487 3.960 0.069 0.000 0.258 47 G HA3 0.485 4.487 3.960 0.069 0.000 0.258 47 G C 0.788 175.743 174.900 0.090 0.000 0.999 47 G CA 0.369 45.575 45.100 0.178 0.000 0.797 47 G HN 2.057 nan 8.290 nan 0.000 0.505 48 G N -0.299 108.534 108.800 0.055 0.000 2.194 48 G HA2 -0.254 3.747 3.960 0.069 0.000 0.236 48 G HA3 -0.254 3.747 3.960 0.069 0.000 0.236 48 G C 0.394 175.305 174.900 0.017 0.000 0.987 48 G CA 0.084 45.203 45.100 0.032 0.000 0.635 48 G HN 0.642 nan 8.290 nan 0.000 0.520 49 Q N 0.893 120.703 119.800 0.016 0.000 2.392 49 Q HA 0.522 4.903 4.340 0.069 0.000 0.262 49 Q C 1.667 177.667 176.000 -0.000 0.000 1.003 49 Q CA 0.590 56.397 55.803 0.007 0.000 0.888 49 Q CB 1.268 30.010 28.738 0.008 0.000 1.260 49 Q HN 0.576 nan 8.270 nan 0.000 0.435 50 S N -0.018 115.681 115.700 -0.002 0.000 2.453 50 S HA -0.178 4.333 4.470 0.069 0.000 0.231 50 S C 1.740 176.334 174.600 -0.010 0.000 1.005 50 S CA 0.873 59.070 58.200 -0.005 0.000 0.949 50 S CB -0.386 62.812 63.200 -0.004 0.000 0.774 50 S HN 0.661 nan 8.310 nan 0.000 0.510 51 S N 1.509 117.203 115.700 -0.010 0.000 2.400 51 S HA -0.139 4.372 4.470 0.069 0.000 0.232 51 S C 1.779 176.366 174.600 -0.022 0.000 1.025 51 S CA 0.906 59.098 58.200 -0.014 0.000 0.993 51 S CB -1.532 61.662 63.200 -0.011 0.000 0.808 51 S HN 0.939 nan 8.310 nan 0.000 0.478 52 c N -0.161 118.424 118.600 -0.026 0.000 2.563 52 c HA 0.881 5.493 4.570 0.069 0.000 0.307 52 c C 1.705 175.768 174.090 -0.046 0.000 1.371 52 c CA -0.714 55.588 56.329 -0.046 0.000 1.772 52 c CB -0.888 41.585 42.510 -0.061 0.000 2.283 52 c HN 0.916 nan 8.230 nan 0.000 0.570 53 G N 0.254 109.036 108.800 -0.029 0.000 2.179 53 G HA2 0.226 4.227 3.960 0.069 0.000 0.220 53 G HA3 0.226 4.227 3.960 0.069 0.000 0.220 53 G C 1.072 175.964 174.900 -0.015 0.000 0.990 53 G CA 0.452 45.538 45.100 -0.023 0.000 0.646 53 G HN 1.979 nan 8.290 nan 0.000 0.517 54 G N -0.557 108.236 108.800 -0.011 0.000 2.189 54 G HA2 0.142 4.144 3.960 0.069 0.000 0.267 54 G HA3 0.142 4.144 3.960 0.069 0.000 0.267 54 G C 0.957 175.859 174.900 0.003 0.000 0.975 54 G CA 1.309 46.408 45.100 -0.002 0.000 0.644 54 G HN 2.349 nan 8.290 nan 0.000 0.537 55 A N 0.512 123.330 122.820 -0.003 0.000 2.477 55 A HA 0.648 5.009 4.320 0.069 0.000 0.246 55 A C 1.172 178.769 177.584 0.023 0.000 1.078 55 A CA 0.969 53.009 52.037 0.006 0.000 0.770 55 A CB 0.236 19.232 19.000 -0.006 0.000 1.011 55 A HN 2.039 nan 8.150 nan 0.000 0.494 56 S N 1.966 117.689 115.700 0.039 0.000 2.576 56 S HA 0.059 4.570 4.470 0.069 0.000 0.272 56 S C 0.858 175.518 174.600 0.100 0.000 1.352 56 S CA 0.456 58.700 58.200 0.073 0.000 1.021 56 S CB -0.023 63.220 63.200 0.072 0.000 0.887 56 S HN 0.752 nan 8.310 nan 0.000 0.542 57 Y N 2.037 122.354 120.300 0.028 0.000 2.114 57 Y HA -0.215 4.383 4.550 0.080 0.000 0.282 57 Y C 2.961 178.906 175.900 0.076 0.000 1.165 57 Y CA 2.488 60.622 58.100 0.056 0.000 1.148 57 Y CB -0.877 37.609 38.460 0.044 0.000 0.972 57 Y HN 0.860 nan 8.280 nan 0.000 0.504 58 S N -1.421 114.405 115.700 0.210 0.000 2.359 58 S HA -0.250 4.261 4.470 0.069 0.000 0.224 58 S C 2.378 177.018 174.600 0.066 0.000 1.035 58 S CA 1.790 60.075 58.200 0.142 0.000 1.018 58 S CB -0.959 62.324 63.200 0.138 0.000 0.876 58 S HN 0.587 nan 8.310 nan 0.000 0.448 59 S N 0.060 115.794 115.700 0.056 0.000 2.383 59 S HA -0.063 4.449 4.470 0.069 0.000 0.227 59 S C 2.113 176.727 174.600 0.023 0.000 1.026 59 S CA 1.764 59.990 58.200 0.043 0.000 0.981 59 S CB -0.882 62.342 63.200 0.039 0.000 0.818 59 S HN 0.637 nan 8.310 nan 0.000 0.472 60 S N 0.207 115.899 115.700 -0.014 0.000 2.356 60 S HA -0.071 4.440 4.470 0.069 0.000 0.223 60 S C 1.833 176.445 174.600 0.020 0.000 1.032 60 S CA 1.565 59.756 58.200 -0.016 0.000 1.005 60 S CB -0.607 62.535 63.200 -0.097 0.000 0.867 60 S HN 0.416 nan 8.310 nan 0.000 0.449 61 V N 2.229 122.073 119.914 -0.117 0.000 2.295 61 V HA -0.145 4.016 4.120 0.069 0.000 0.246 61 V C 2.888 178.921 176.094 -0.102 0.000 1.049 61 V CA 1.798 64.014 62.300 -0.139 0.000 1.024 61 V CB -1.425 30.291 31.823 -0.178 0.000 0.648 61 V HN 0.621 nan 8.190 nan 0.000 0.447 62 A N -0.795 122.014 122.820 -0.017 0.000 1.883 62 A HA -0.313 4.048 4.320 0.069 0.000 0.217 62 A C 2.182 179.784 177.584 0.030 0.000 1.186 62 A CA 2.138 54.208 52.037 0.055 0.000 0.624 62 A CB -0.529 18.571 19.000 0.167 0.000 0.822 62 A HN 0.633 nan 8.150 nan 0.000 0.444 63 Q N -1.025 118.804 119.800 0.048 0.000 2.119 63 Q HA -0.088 4.294 4.340 0.069 0.000 0.201 63 Q C 2.216 178.240 176.000 0.041 0.000 0.972 63 Q CA 1.059 56.899 55.803 0.062 0.000 0.847 63 Q CB -0.377 28.411 28.738 0.083 0.000 0.903 63 Q HN 0.702 nan 8.270 nan 0.000 0.433 64 G N 1.057 109.870 108.800 0.021 0.000 2.402 64 G HA2 -0.208 3.793 3.960 0.069 0.000 0.216 64 G HA3 -0.208 3.793 3.960 0.069 0.000 0.216 64 G C 1.416 176.150 174.900 -0.276 0.000 1.162 64 G CA 0.463 45.436 45.100 -0.212 0.000 0.777 64 G HN 0.208 nan 8.290 nan 0.000 0.539 65 I N 1.418 121.829 120.570 -0.265 0.000 2.226 65 I HA -0.170 4.041 4.170 0.069 0.000 0.245 65 I C 3.260 179.272 176.117 -0.174 0.000 1.100 65 I CA 1.001 62.123 61.300 -0.297 0.000 1.374 65 I CB -0.159 37.533 38.000 -0.513 0.000 1.057 65 I HN 0.236 nan 8.210 nan 0.000 0.413 66 A N 0.672 123.440 122.820 -0.087 0.000 1.930 66 A HA -0.126 4.235 4.320 0.069 0.000 0.217 66 A C 2.549 180.118 177.584 -0.025 0.000 1.175 66 A CA 1.733 53.762 52.037 -0.014 0.000 0.627 66 A CB -0.802 18.223 19.000 0.041 0.000 0.815 66 A HN 0.421 nan 8.150 nan 0.000 0.443 67 A N -0.498 122.301 122.820 -0.034 0.000 1.902 67 A HA -0.017 4.345 4.320 0.069 0.000 0.217 67 A C 2.230 179.778 177.584 -0.060 0.000 1.181 67 A CA 1.815 53.841 52.037 -0.018 0.000 0.623 67 A CB -0.967 18.041 19.000 0.014 0.000 0.818 67 A HN 0.385 nan 8.150 nan 0.000 0.443 68 V N -0.132 119.703 119.914 -0.133 0.000 2.295 68 V HA -0.263 3.899 4.120 0.069 0.000 0.246 68 V C 3.063 179.054 176.094 -0.173 0.000 1.049 68 V CA 2.009 64.201 62.300 -0.180 0.000 1.024 68 V CB -1.250 30.442 31.823 -0.219 0.000 0.648 68 V HN 0.627 nan 8.190 nan 0.000 0.447 69 A N -0.992 121.758 122.820 -0.117 0.000 1.877 69 A HA -0.236 4.126 4.320 0.069 0.000 0.216 69 A C 2.550 180.106 177.584 -0.046 0.000 1.186 69 A CA 2.323 54.313 52.037 -0.078 0.000 0.620 69 A CB -0.794 18.183 19.000 -0.040 0.000 0.822 69 A HN 0.460 nan 8.150 nan 0.000 0.443 70 S N -0.792 114.895 115.700 -0.021 0.000 2.355 70 S HA 0.016 4.527 4.470 0.069 0.000 0.222 70 S C 2.201 176.825 174.600 0.040 0.000 1.031 70 S CA 1.418 59.628 58.200 0.017 0.000 0.993 70 S CB -0.417 62.801 63.200 0.031 0.000 0.859 70 S HN 0.772 nan 8.310 nan 0.000 0.453 71 A N 0.483 123.321 122.820 0.030 0.000 1.930 71 A HA 0.032 4.394 4.320 0.069 0.000 0.217 71 A C 2.257 179.910 177.584 0.114 0.000 1.175 71 A CA 1.538 53.651 52.037 0.127 0.000 0.627 71 A CB -0.737 18.372 19.000 0.181 0.000 0.815 71 A HN 0.428 nan 8.150 nan 0.000 0.443 72 V N 0.719 120.514 119.914 -0.197 0.000 2.407 72 V HA -0.180 3.981 4.120 0.069 0.000 0.245 72 V C 2.226 178.355 176.094 0.058 0.000 1.041 72 V CA 1.921 64.055 62.300 -0.276 0.000 1.040 72 V CB -0.907 30.628 31.823 -0.480 0.000 0.671 72 V HN 0.509 nan 8.190 nan 0.000 0.455 73 N N 0.971 119.685 118.700 0.024 0.000 2.120 73 N HA -0.130 4.651 4.740 0.069 0.000 0.188 73 N C 2.139 177.700 175.510 0.086 0.000 1.024 73 N CA 1.870 54.950 53.050 0.051 0.000 0.852 73 N CB -0.453 38.048 38.487 0.023 0.000 1.003 73 N HN 0.620 nan 8.380 nan 0.000 0.424 74 S N 0.261 116.028 115.700 0.112 0.000 2.368 74 S HA -0.091 4.421 4.470 0.069 0.000 0.224 74 S C 1.974 176.659 174.600 0.142 0.000 1.029 74 S CA 0.467 58.734 58.200 0.111 0.000 0.988 74 S CB -0.874 62.397 63.200 0.118 0.000 0.838 74 S HN 0.341 nan 8.310 nan 0.000 0.462 75 F N 3.902 123.929 119.950 0.128 0.000 2.095 75 F HA -0.128 4.440 4.527 0.069 0.000 0.298 75 F C 2.391 178.247 175.800 0.094 0.000 1.104 75 F CA 1.779 59.862 58.000 0.137 0.000 1.232 75 F CB -0.635 38.566 39.000 0.335 0.000 0.987 75 F HN 0.273 nan 8.300 nan 0.000 0.475 76 N N -0.198 118.594 118.700 0.153 0.000 2.104 76 N HA -0.201 4.581 4.740 0.069 0.000 0.190 76 N C 1.824 177.286 175.510 -0.080 0.000 1.024 76 N CA 1.694 54.760 53.050 0.026 0.000 0.853 76 N CB -0.236 38.318 38.487 0.111 0.000 1.008 76 N HN 0.328 nan 8.380 nan 0.000 0.424 77 S N 0.461 116.132 115.700 -0.047 0.000 2.399 77 S HA -0.132 4.380 4.470 0.069 0.000 0.231 77 S C 1.840 176.375 174.600 -0.107 0.000 1.022 77 S CA 0.861 59.026 58.200 -0.057 0.000 0.983 77 S CB -0.152 63.035 63.200 -0.022 0.000 0.803 77 S HN 0.446 nan 8.310 nan 0.000 0.480 78 Q N -0.446 119.250 119.800 -0.174 0.000 2.137 78 Q HA 0.058 4.439 4.340 0.069 0.000 0.198 78 Q C 0.161 175.985 176.000 -0.292 0.000 0.960 78 Q CA 0.911 56.585 55.803 -0.215 0.000 0.847 78 Q CB 0.203 28.799 28.738 -0.236 0.000 0.915 78 Q HN 0.447 nan 8.270 nan 0.000 0.448 79 c N 1.526 119.850 118.600 -0.459 0.000 3.273 79 c HA 0.348 4.959 4.570 0.069 0.000 0.227 79 c C -1.878 172.059 174.090 -0.255 0.000 1.409 79 c CA -1.223 54.846 56.329 -0.433 0.000 1.516 79 c CB 0.643 42.673 42.510 -0.799 0.000 1.853 79 c HN 0.421 nan 8.230 nan 0.000 0.472 80 P HA -0.074 nan 4.420 nan 0.000 0.225 80 P C 1.168 178.453 177.300 -0.026 0.000 1.148 80 P CA 1.393 64.454 63.100 -0.066 0.000 0.779 80 P CB 0.079 31.749 31.700 -0.050 0.000 0.780 81 S N -3.417 112.266 115.700 -0.028 0.000 2.554 81 S HA 0.144 4.655 4.470 0.069 0.000 0.226 81 S C 0.661 175.280 174.600 0.032 0.000 0.980 81 S CA -0.334 57.868 58.200 0.002 0.000 0.939 81 S CB -0.974 62.223 63.200 -0.005 0.000 0.832 81 S HN -0.087 nan 8.310 nan 0.000 0.486 82 T N 3.547 118.132 114.554 0.052 0.000 2.832 82 T HA 0.272 4.663 4.350 0.069 0.000 0.296 82 T C -0.122 174.689 174.700 0.184 0.000 0.968 82 T CA -0.221 61.963 62.100 0.140 0.000 1.107 82 T CB 0.757 69.771 68.868 0.244 0.000 0.916 82 T HN 0.298 nan 8.240 nan 0.000 0.517 83 K N 2.971 123.462 120.400 0.152 0.000 2.298 83 K HA 0.419 4.780 4.320 0.069 0.000 0.280 83 K C -0.349 176.358 176.600 0.179 0.000 1.032 83 K CA -0.233 56.132 56.287 0.131 0.000 0.958 83 K CB 0.767 33.311 32.500 0.072 0.000 0.978 83 K HN 0.490 nan 8.250 nan 0.000 0.472 84 I N 2.458 123.134 120.570 0.177 0.000 2.441 84 I HA 0.265 4.476 4.170 0.069 0.000 0.295 84 I C -0.657 175.542 176.117 0.137 0.000 0.994 84 I CA -1.077 60.353 61.300 0.215 0.000 1.144 84 I CB 1.955 40.141 38.000 0.310 0.000 1.314 84 I HN 0.184 nan 8.210 nan 0.000 0.445 85 V N 6.688 126.674 119.914 0.119 0.000 2.540 85 V HA 0.485 4.646 4.120 0.069 0.000 0.302 85 V C -0.243 175.933 176.094 0.138 0.000 1.035 85 V CA -0.647 61.706 62.300 0.089 0.000 0.873 85 V CB 1.867 33.712 31.823 0.038 0.000 0.992 85 V HN 0.445 nan 8.190 nan 0.000 0.428 86 L N 4.716 126.019 121.223 0.133 0.000 2.317 86 L HA 0.801 5.183 4.340 0.069 0.000 0.281 86 L C -0.849 176.123 176.870 0.170 0.000 1.024 86 L CA -0.846 54.096 54.840 0.170 0.000 0.810 86 L CB 1.958 44.113 42.059 0.160 0.000 1.240 86 L HN 0.349 nan 8.230 nan 0.000 0.427 87 V N 1.284 121.313 119.914 0.192 0.000 2.623 87 V HA 0.789 4.950 4.120 0.069 0.000 0.304 87 V C 0.050 176.288 176.094 0.240 0.000 1.054 87 V CA -0.457 61.968 62.300 0.208 0.000 0.882 87 V CB 1.829 33.744 31.823 0.152 0.000 1.002 87 V HN 0.905 nan 8.190 nan 0.000 0.424 88 G N 2.548 111.521 108.800 0.289 0.000 2.719 88 G HA2 0.576 4.577 3.960 0.069 0.000 0.298 88 G HA3 0.576 4.577 3.960 0.069 0.000 0.298 88 G C -2.192 172.840 174.900 0.221 0.000 1.433 88 G CA -0.504 44.727 45.100 0.218 0.000 1.034 88 G HN 0.467 nan 8.290 nan 0.000 0.517 89 Y N 2.762 123.138 120.300 0.128 0.000 2.331 89 Y HA 0.519 5.112 4.550 0.072 0.000 0.338 89 Y C 1.128 177.102 175.900 0.124 0.000 0.976 89 Y CA 0.868 59.041 58.100 0.121 0.000 1.137 89 Y CB 1.705 40.237 38.460 0.120 0.000 1.172 89 Y HN 1.004 nan 8.280 nan 0.000 0.478 90 S N 2.207 117.961 115.700 0.090 0.000 4.139 90 S HA -0.453 4.058 4.470 0.069 0.000 0.603 90 S C 1.789 176.514 174.600 0.207 0.000 1.897 90 S CA 2.018 60.364 58.200 0.244 0.000 4.241 90 S CB -1.379 62.142 63.200 0.535 0.000 0.221 90 S HN 0.960 nan 8.310 nan 0.000 0.488 91 Q N 0.981 120.962 119.800 0.302 0.000 2.181 91 Q HA -0.091 4.291 4.340 0.069 0.000 0.205 91 Q C 2.124 178.183 176.000 0.097 0.000 0.980 91 Q CA 2.060 58.002 55.803 0.232 0.000 0.862 91 Q CB -1.050 27.848 28.738 0.267 0.000 0.905 91 Q HN 0.781 nan 8.270 nan 0.000 0.429 92 G N -0.364 108.535 108.800 0.164 0.000 2.432 92 G HA2 -0.205 3.796 3.960 0.069 0.000 0.219 92 G HA3 -0.205 3.796 3.960 0.069 0.000 0.219 92 G C 1.247 176.090 174.900 -0.095 0.000 1.135 92 G CA 0.647 45.776 45.100 0.048 0.000 0.767 92 G HN 0.520 nan 8.290 nan 0.000 0.550 93 G N 0.435 109.182 108.800 -0.087 0.000 2.402 93 G HA2 -0.150 3.851 3.960 0.069 0.000 0.216 93 G HA3 -0.150 3.851 3.960 0.069 0.000 0.216 93 G C 1.513 176.081 174.900 -0.553 0.000 1.162 93 G CA 1.103 46.006 45.100 -0.329 0.000 0.777 93 G HN 0.537 nan 8.290 nan 0.000 0.539 94 E N 0.614 120.633 120.200 -0.302 0.000 2.110 94 E HA -0.121 4.271 4.350 0.069 0.000 0.193 94 E C 2.523 178.927 176.600 -0.327 0.000 0.988 94 E CA 1.155 57.384 56.400 -0.285 0.000 0.804 94 E CB -0.272 29.357 29.700 -0.118 0.000 0.745 94 E HN 0.635 nan 8.360 nan 0.000 0.458 95 I N -2.102 118.273 120.570 -0.326 0.000 2.439 95 I HA -0.151 4.061 4.170 0.069 0.000 0.251 95 I C 2.286 178.194 176.117 -0.349 0.000 1.139 95 I CA 0.986 62.071 61.300 -0.358 0.000 1.438 95 I CB -0.265 37.463 38.000 -0.453 0.000 1.085 95 I HN 0.101 nan 8.210 nan 0.000 0.427 96 M N 1.027 120.397 119.600 -0.382 0.000 2.236 96 M HA -0.126 4.395 4.480 0.069 0.000 0.266 96 M C 1.963 178.098 176.300 -0.275 0.000 1.070 96 M CA 1.512 56.639 55.300 -0.288 0.000 1.137 96 M CB -0.433 32.059 32.600 -0.181 0.000 1.378 96 M HN 0.276 nan 8.290 nan 0.000 0.426 97 D N 0.351 120.401 120.400 -0.583 0.000 2.106 97 D HA -0.156 4.525 4.640 0.069 0.000 0.191 97 D C 1.807 178.032 176.300 -0.125 0.000 0.997 97 D CA 1.524 55.315 54.000 -0.348 0.000 0.834 97 D CB -0.003 40.511 40.800 -0.477 0.000 0.956 97 D HN 0.113 nan 8.370 nan 0.000 0.448 98 V N 1.181 120.981 119.914 -0.190 0.000 2.343 98 V HA -0.196 3.966 4.120 0.069 0.000 0.247 98 V C 2.695 178.733 176.094 -0.094 0.000 1.051 98 V CA 1.820 64.039 62.300 -0.134 0.000 1.036 98 V CB -0.972 30.710 31.823 -0.235 0.000 0.654 98 V HN 0.294 nan 8.190 nan 0.000 0.451 99 A N -0.222 122.514 122.820 -0.139 0.000 1.902 99 A HA -0.191 4.170 4.320 0.069 0.000 0.217 99 A C 2.156 179.719 177.584 -0.035 0.000 1.181 99 A CA 2.258 54.235 52.037 -0.100 0.000 0.623 99 A CB -0.459 18.459 19.000 -0.136 0.000 0.818 99 A HN 0.473 nan 8.150 nan 0.000 0.443 100 L N -1.681 119.537 121.223 -0.008 0.000 2.202 100 L HA 0.081 4.462 4.340 0.069 0.000 0.205 100 L C 1.976 178.869 176.870 0.039 0.000 1.083 100 L CA 1.838 56.693 54.840 0.024 0.000 0.790 100 L CB -0.196 41.905 42.059 0.070 0.000 0.942 100 L HN 0.366 nan 8.230 nan 0.000 0.452 101 c N 0.193 118.840 118.600 0.079 0.000 2.912 101 c HA 0.658 5.269 4.570 0.069 0.000 0.274 101 c C 1.470 175.677 174.090 0.195 0.000 1.248 101 c CA -0.013 56.401 56.329 0.141 0.000 1.694 101 c CB -1.431 41.244 42.510 0.276 0.000 2.024 101 c HN 0.852 nan 8.230 nan 0.000 0.605 102 G N 0.284 109.169 108.800 0.143 0.000 2.598 102 G HA2 0.241 4.243 3.960 0.069 0.000 0.244 102 G HA3 0.241 4.243 3.960 0.069 0.000 0.244 102 G C 0.758 175.796 174.900 0.231 0.000 1.302 102 G CA 0.137 45.330 45.100 0.155 0.000 0.903 102 G HN 1.574 nan 8.290 nan 0.000 0.575 103 G N -1.500 107.445 108.800 0.241 0.000 2.179 103 G HA2 0.423 4.424 3.960 0.069 0.000 0.260 103 G HA3 0.423 4.424 3.960 0.069 0.000 0.260 103 G C 1.740 176.732 174.900 0.153 0.000 0.977 103 G CA 0.740 46.003 45.100 0.270 0.000 0.641 103 G HN 3.251 nan 8.290 nan 0.000 0.533 104 G N -0.490 108.411 108.800 0.168 0.000 2.749 104 G HA2 0.137 4.139 3.960 0.069 0.000 0.242 104 G HA3 0.137 4.139 3.960 0.069 0.000 0.242 104 G C -0.453 174.519 174.900 0.120 0.000 1.364 104 G CA 0.685 45.923 45.100 0.230 0.000 0.888 104 G HN 1.374 nan 8.290 nan 0.000 0.566 105 D N 0.349 120.844 120.400 0.157 0.000 2.621 105 D HA 0.390 5.071 4.640 0.069 0.000 0.274 105 D C -0.911 175.457 176.300 0.114 0.000 1.215 105 D CA -0.910 53.142 54.000 0.086 0.000 0.810 105 D CB 1.027 41.859 40.800 0.054 0.000 1.248 105 D HN 0.093 nan 8.370 nan 0.000 0.517 106 P HA -0.116 nan 4.420 nan 0.000 0.218 106 P C 1.018 178.365 177.300 0.080 0.000 1.148 106 P CA 0.862 64.006 63.100 0.074 0.000 0.822 106 P CB 0.532 32.261 31.700 0.050 0.000 0.784 107 N N -0.795 117.957 118.700 0.087 0.000 2.381 107 N HA -0.090 4.691 4.740 0.069 0.000 0.182 107 N C 1.358 176.942 175.510 0.125 0.000 1.025 107 N CA 0.435 53.546 53.050 0.100 0.000 0.888 107 N CB 0.034 38.593 38.487 0.120 0.000 0.965 107 N HN 0.143 nan 8.380 nan 0.000 0.438 108 Q N -0.623 119.266 119.800 0.148 0.000 2.247 108 Q HA 0.167 4.548 4.340 0.069 0.000 0.204 108 Q C 0.908 176.994 176.000 0.143 0.000 0.872 108 Q CA 0.063 55.968 55.803 0.169 0.000 0.951 108 Q CB 1.053 29.912 28.738 0.202 0.000 1.099 108 Q HN 0.393 nan 8.270 nan 0.000 0.501 109 G N 1.099 109.972 108.800 0.121 0.000 2.143 109 G HA2 -0.339 3.662 3.960 0.069 0.000 0.249 109 G HA3 -0.339 3.662 3.960 0.069 0.000 0.249 109 G C -0.336 174.630 174.900 0.111 0.000 0.981 109 G CA 0.077 45.233 45.100 0.094 0.000 0.665 109 G HN 0.425 nan 8.290 nan 0.000 0.528 110 Y N 2.357 122.673 120.300 0.026 0.000 2.425 110 Y HA 0.447 5.037 4.550 0.067 0.000 0.347 110 Y C 1.834 177.743 175.900 0.015 0.000 0.976 110 Y CA 0.659 58.768 58.100 0.016 0.000 1.190 110 Y CB 1.026 39.491 38.460 0.008 0.000 1.136 110 Y HN 0.242 nan 8.280 nan 0.000 0.517 111 T N 0.656 115.046 114.554 -0.274 0.000 3.044 111 T HA 0.025 4.416 4.350 0.069 0.000 0.255 111 T C 0.683 175.295 174.700 -0.147 0.000 1.073 111 T CA -0.066 61.947 62.100 -0.144 0.000 1.125 111 T CB -0.199 68.590 68.868 -0.132 0.000 0.908 111 T HN 0.448 nan 8.240 nan 0.000 0.480 112 N N 3.197 121.696 118.700 -0.335 0.000 2.440 112 N HA 0.055 4.836 4.740 0.069 0.000 0.265 112 N C 1.035 176.581 175.510 0.060 0.000 1.239 112 N CA 0.570 53.524 53.050 -0.161 0.000 0.909 112 N CB 1.267 39.603 38.487 -0.252 0.000 1.066 112 N HN 0.518 nan 8.380 nan 0.000 0.474 113 T N 0.173 114.767 114.554 0.067 0.000 3.086 113 T HA 0.371 4.762 4.350 0.069 0.000 0.250 113 T C 0.711 175.479 174.700 0.113 0.000 1.074 113 T CA -0.367 61.802 62.100 0.114 0.000 0.988 113 T CB 0.015 68.938 68.868 0.091 0.000 0.988 113 T HN 0.457 nan 8.240 nan 0.000 0.530 114 A N 1.490 124.366 122.820 0.095 0.000 2.407 114 A HA 0.587 4.949 4.320 0.069 0.000 0.248 114 A C 0.483 178.121 177.584 0.090 0.000 1.082 114 A CA -0.538 51.545 52.037 0.077 0.000 0.785 114 A CB 0.216 19.249 19.000 0.055 0.000 1.020 114 A HN 0.334 nan 8.150 nan 0.000 0.489 115 V N 2.796 122.748 119.914 0.063 0.000 2.694 115 V HA -0.045 4.116 4.120 0.069 0.000 0.306 115 V C 1.116 177.236 176.094 0.043 0.000 1.054 115 V CA 0.521 62.850 62.300 0.049 0.000 1.161 115 V CB 0.688 32.528 31.823 0.029 0.000 0.916 115 V HN 1.014 nan 8.190 nan 0.000 0.490 116 Q N 2.897 122.716 119.800 0.032 0.000 2.391 116 Q HA 0.270 4.651 4.340 0.069 0.000 0.211 116 Q C 0.426 176.430 176.000 0.005 0.000 0.908 116 Q CA 0.224 56.044 55.803 0.028 0.000 0.920 116 Q CB 0.319 29.069 28.738 0.020 0.000 1.056 116 Q HN 0.624 nan 8.270 nan 0.000 0.523 117 L N 2.469 123.688 121.223 -0.008 0.000 2.461 117 L HA 0.074 4.456 4.340 0.069 0.000 0.272 117 L C 0.951 177.822 176.870 0.001 0.000 1.197 117 L CA -0.277 54.555 54.840 -0.014 0.000 0.836 117 L CB 0.377 42.423 42.059 -0.022 0.000 1.105 117 L HN 0.078 nan 8.230 nan 0.000 0.477 118 S N 0.926 116.629 115.700 0.005 0.000 2.589 118 S HA 0.070 4.581 4.470 0.069 0.000 0.265 118 S C 1.128 175.734 174.600 0.009 0.000 1.342 118 S CA -0.426 57.780 58.200 0.009 0.000 1.005 118 S CB 1.292 64.500 63.200 0.012 0.000 0.909 118 S HN 0.618 nan 8.310 nan 0.000 0.555 119 S N 1.863 117.568 115.700 0.007 0.000 2.383 119 S HA -0.119 4.392 4.470 0.069 0.000 0.229 119 S C 2.103 176.708 174.600 0.009 0.000 1.030 119 S CA 1.472 59.676 58.200 0.006 0.000 1.002 119 S CB -0.766 62.436 63.200 0.003 0.000 0.829 119 S HN 0.792 nan 8.310 nan 0.000 0.467 120 S N 2.256 117.962 115.700 0.011 0.000 2.368 120 S HA 0.028 4.540 4.470 0.069 0.000 0.224 120 S C 2.279 176.895 174.600 0.027 0.000 1.029 120 S CA 0.874 59.083 58.200 0.015 0.000 0.988 120 S CB -0.584 62.623 63.200 0.012 0.000 0.838 120 S HN 0.624 nan 8.310 nan 0.000 0.462 121 A N 1.529 124.367 122.820 0.030 0.000 1.898 121 A HA 0.011 4.373 4.320 0.069 0.000 0.216 121 A C 2.357 179.964 177.584 0.037 0.000 1.181 121 A CA 1.357 53.422 52.037 0.047 0.000 0.620 121 A CB -0.989 18.033 19.000 0.038 0.000 0.819 121 A HN 0.327 nan 8.150 nan 0.000 0.442 122 V N 1.321 121.247 119.914 0.019 0.000 2.392 122 V HA -0.318 3.843 4.120 0.069 0.000 0.249 122 V C 2.441 178.543 176.094 0.014 0.000 1.059 122 V CA 2.208 64.515 62.300 0.011 0.000 1.051 122 V CB -1.103 30.721 31.823 0.001 0.000 0.658 122 V HN 0.785 nan 8.190 nan 0.000 0.455 123 N N -0.378 118.331 118.700 0.015 0.000 2.149 123 N HA -0.194 4.587 4.740 0.069 0.000 0.188 123 N C 1.662 177.186 175.510 0.024 0.000 1.019 123 N CA 1.390 54.448 53.050 0.014 0.000 0.857 123 N CB -0.016 38.478 38.487 0.012 0.000 0.997 123 N HN 0.298 nan 8.380 nan 0.000 0.426 124 M N 0.896 120.522 119.600 0.044 0.000 2.502 124 M HA 0.151 4.672 4.480 0.069 0.000 0.243 124 M C 0.021 176.370 176.300 0.081 0.000 1.130 124 M CA 0.051 55.391 55.300 0.065 0.000 1.055 124 M CB -0.041 32.614 32.600 0.092 0.000 1.457 124 M HN -0.171 nan 8.290 nan 0.000 0.488 125 V N 2.802 122.756 119.914 0.068 0.000 2.450 125 V HA -0.017 4.144 4.120 0.069 0.000 0.281 125 V C 1.354 177.466 176.094 0.029 0.000 1.019 125 V CA 0.342 62.678 62.300 0.061 0.000 1.062 125 V CB 0.133 31.980 31.823 0.041 0.000 0.979 125 V HN 0.292 nan 8.190 nan 0.000 0.477 126 K N 3.440 123.853 120.400 0.023 0.000 2.348 126 K HA 0.461 4.822 4.320 0.069 0.000 0.194 126 K C 0.428 176.999 176.600 -0.048 0.000 1.052 126 K CA 0.676 56.952 56.287 -0.020 0.000 1.004 126 K CB 1.076 33.559 32.500 -0.029 0.000 0.873 126 K HN 0.699 nan 8.250 nan 0.000 0.523 127 A N 0.646 123.462 122.820 -0.006 0.000 2.540 127 A HA 0.710 5.072 4.320 0.069 0.000 0.297 127 A C -1.659 175.960 177.584 0.058 0.000 1.056 127 A CA -0.526 51.536 52.037 0.041 0.000 0.700 127 A CB 1.605 20.603 19.000 -0.003 0.000 1.280 127 A HN 0.052 nan 8.150 nan 0.000 0.398 128 A N 2.354 125.186 122.820 0.021 0.000 2.343 128 A HA 0.745 5.107 4.320 0.069 0.000 0.308 128 A C -0.979 176.422 177.584 -0.305 0.000 1.092 128 A CA -0.377 51.579 52.037 -0.135 0.000 0.751 128 A CB 0.686 19.532 19.000 -0.256 0.000 1.203 128 A HN 0.729 nan 8.150 nan 0.000 0.452 129 I N 3.182 123.659 120.570 -0.155 0.000 2.382 129 I HA 0.439 4.650 4.170 0.069 0.000 0.286 129 I C -1.359 174.827 176.117 0.114 0.000 1.002 129 I CA -0.473 60.790 61.300 -0.062 0.000 1.135 129 I CB 0.780 38.855 38.000 0.125 0.000 1.288 129 I HN 0.395 nan 8.210 nan 0.000 0.448 130 F N 6.195 126.157 119.950 0.020 0.000 2.458 130 F HA 0.609 5.177 4.527 0.068 0.000 0.336 130 F C 0.175 175.937 175.800 -0.063 0.000 1.114 130 F CA -1.516 56.472 58.000 -0.021 0.000 0.987 130 F CB 1.536 40.516 39.000 -0.033 0.000 1.130 130 F HN 0.221 nan 8.300 nan 0.000 0.458 131 M N 1.444 121.033 119.600 -0.018 0.000 2.259 131 M HA 0.494 5.015 4.480 0.069 0.000 0.304 131 M C 0.562 176.512 176.300 -0.583 0.000 1.019 131 M CA -0.425 54.644 55.300 -0.385 0.000 0.922 131 M CB 2.024 34.324 32.600 -0.500 0.000 1.600 131 M HN 0.851 nan 8.290 nan 0.000 0.433 132 G N 1.494 109.940 108.800 -0.590 0.000 2.160 132 G HA2 -0.220 3.781 3.960 0.069 0.000 0.251 132 G HA3 -0.220 3.781 3.960 0.069 0.000 0.251 132 G C -0.277 174.621 174.900 -0.004 0.000 1.008 132 G CA 0.163 45.122 45.100 -0.234 0.000 0.724 132 G HN 0.796 nan 8.290 nan 0.000 0.514 133 D N 0.364 120.731 120.400 -0.054 0.000 2.363 133 D HA 0.310 4.992 4.640 0.069 0.000 0.263 133 D C -0.430 175.843 176.300 -0.046 0.000 1.258 133 D CA -1.917 52.066 54.000 -0.029 0.000 0.907 133 D CB 0.867 41.668 40.800 0.002 0.000 1.107 133 D HN 0.171 nan 8.370 nan 0.000 0.495 134 P HA -0.075 nan 4.420 nan 0.000 0.226 134 P C 1.083 178.198 177.300 -0.308 0.000 1.146 134 P CA 0.963 63.805 63.100 -0.429 0.000 0.773 134 P CB 0.048 31.162 31.700 -0.977 0.000 0.772 135 M N -2.794 116.707 119.600 -0.165 0.000 2.561 135 M HA 0.083 4.605 4.480 0.069 0.000 0.238 135 M C 0.491 176.758 176.300 -0.055 0.000 1.131 135 M CA -0.139 55.081 55.300 -0.132 0.000 1.046 135 M CB -0.504 32.001 32.600 -0.158 0.000 1.532 135 M HN -0.102 nan 8.290 nan 0.000 0.497 136 F N 2.379 122.245 119.950 -0.141 0.000 2.572 136 F HA 0.104 4.655 4.527 0.041 0.000 0.370 136 F C 0.599 176.334 175.800 -0.107 0.000 1.103 136 F CA 0.641 58.576 58.000 -0.108 0.000 1.286 136 F CB 0.342 39.282 39.000 -0.100 0.000 1.105 136 F HN 0.000 nan 8.300 nan 0.000 0.583 137 R N 5.054 125.297 120.500 -0.428 0.000 2.510 137 R HA 0.531 4.913 4.340 0.069 0.000 0.294 137 R C -1.031 174.972 176.300 -0.496 0.000 1.056 137 R CA -0.788 55.139 56.100 -0.288 0.000 0.918 137 R CB 1.244 31.432 30.300 -0.186 0.000 1.187 137 R HN 0.834 nan 8.270 nan 0.000 0.437 138 A N 1.494 124.161 122.820 -0.255 0.000 2.561 138 A HA 0.379 4.740 4.320 0.069 0.000 0.234 138 A C 1.212 178.666 177.584 -0.217 0.000 1.055 138 A CA 1.296 53.209 52.037 -0.208 0.000 0.756 138 A CB -0.015 19.002 19.000 0.028 0.000 0.986 138 A HN 1.164 nan 8.150 nan 0.000 0.505 139 G N 0.568 109.229 108.800 -0.233 0.000 2.192 139 G HA2 -0.138 3.863 3.960 0.069 0.000 0.193 139 G HA3 -0.138 3.863 3.960 0.069 0.000 0.193 139 G C -0.030 174.725 174.900 -0.241 0.000 0.999 139 G CA 0.030 45.021 45.100 -0.181 0.000 0.659 139 G HN 0.776 nan 8.290 nan 0.000 0.503 140 L N 1.741 122.727 121.223 -0.395 0.000 2.334 140 L HA 0.468 4.849 4.340 0.069 0.000 0.277 140 L C 2.128 178.700 176.870 -0.497 0.000 1.075 140 L CA -0.007 54.524 54.840 -0.514 0.000 0.804 140 L CB 1.565 43.106 42.059 -0.862 0.000 1.174 140 L HN 0.288 nan 8.230 nan 0.000 0.438 141 S N 1.018 116.510 115.700 -0.346 0.000 2.442 141 S HA -0.208 4.303 4.470 0.069 0.000 0.236 141 S C 1.261 175.766 174.600 -0.158 0.000 1.007 141 S CA 0.846 58.940 58.200 -0.177 0.000 0.965 141 S CB -0.451 62.722 63.200 -0.045 0.000 0.773 141 S HN 0.683 nan 8.310 nan 0.000 0.504 142 Y N 0.824 121.017 120.300 -0.178 0.000 2.470 142 Y HA 0.581 5.173 4.550 0.070 0.000 0.284 142 Y C 0.261 175.963 175.900 -0.329 0.000 1.188 142 Y CA -1.269 56.682 58.100 -0.248 0.000 1.269 142 Y CB -0.751 37.573 38.460 -0.225 0.000 1.094 142 Y HN 0.212 nan 8.280 nan 0.000 0.518 143 E N 1.087 121.065 120.200 -0.370 0.000 2.202 143 E HA 0.538 4.930 4.350 0.069 0.000 0.272 143 E C -1.171 175.285 176.600 -0.241 0.000 0.951 143 E CA -1.183 55.026 56.400 -0.319 0.000 0.813 143 E CB 2.922 32.316 29.700 -0.510 0.000 1.151 143 E HN 0.136 nan 8.360 nan 0.000 0.398 144 V N 0.451 120.209 119.914 -0.260 0.000 3.007 144 V HA 0.936 5.098 4.120 0.069 0.000 0.311 144 V C -0.455 175.558 176.094 -0.135 0.000 1.120 144 V CA 0.431 62.601 62.300 -0.217 0.000 0.980 144 V CB 1.486 33.106 31.823 -0.337 0.000 1.033 144 V HN 0.891 nan 8.190 nan 0.000 0.429 145 G N 3.004 111.794 108.800 -0.017 0.000 2.355 145 G HA2 0.152 4.153 3.960 0.069 0.000 0.619 145 G HA3 0.152 4.153 3.960 0.069 0.000 0.619 145 G C 0.166 175.128 174.900 0.104 0.000 1.337 145 G CA 0.334 45.473 45.100 0.064 0.000 0.993 145 G HN 1.968 nan 8.290 nan 0.000 0.599 146 T N -2.647 111.980 114.554 0.122 0.000 3.129 146 T HA 0.246 4.637 4.350 0.069 0.000 0.251 146 T C 1.459 176.202 174.700 0.072 0.000 1.117 146 T CA 0.847 63.005 62.100 0.096 0.000 1.034 146 T CB -0.326 68.602 68.868 0.099 0.000 0.968 146 T HN 1.498 nan 8.240 nan 0.000 0.526 147 c N 2.827 121.449 118.600 0.036 0.000 2.638 147 c HA 0.631 5.242 4.570 0.069 0.000 0.410 147 c C 1.584 175.767 174.090 0.154 0.000 1.404 147 c CA -0.099 56.258 56.329 0.047 0.000 1.651 147 c CB -1.429 41.003 42.510 -0.130 0.000 2.495 147 c HN 0.648 nan 8.230 nan 0.000 0.606 148 A N 4.331 127.216 122.820 0.108 0.000 2.500 148 A HA 0.644 5.006 4.320 0.069 0.000 0.267 148 A C 0.977 178.612 177.584 0.085 0.000 1.290 148 A CA 0.637 52.730 52.037 0.094 0.000 0.928 148 A CB -0.125 18.910 19.000 0.057 0.000 1.066 148 A HN 1.208 nan 8.150 nan 0.000 0.516 149 A N -0.695 122.193 122.820 0.112 0.000 2.834 149 A HA 0.896 5.257 4.320 0.069 0.000 0.205 149 A C 0.714 178.374 177.584 0.127 0.000 1.761 149 A CA 0.185 52.275 52.037 0.089 0.000 1.709 149 A CB 0.008 19.047 19.000 0.066 0.000 1.488 149 A HN 1.604 nan 8.150 nan 0.000 0.457 150 G N -2.638 106.239 108.800 0.129 0.000 2.356 150 G HA2 0.570 4.571 3.960 0.069 0.000 0.294 150 G HA3 0.570 4.571 3.960 0.069 0.000 0.294 150 G C -0.262 174.695 174.900 0.095 0.000 1.423 150 G CA 0.161 45.355 45.100 0.157 0.000 0.806 150 G HN 1.253 nan 8.290 nan 0.000 0.527 151 G N -1.303 107.534 108.800 0.060 0.000 2.537 151 G HA2 0.561 4.563 3.960 0.069 0.000 0.297 151 G HA3 0.561 4.563 3.960 0.069 0.000 0.297 151 G C 0.891 175.773 174.900 -0.030 0.000 1.310 151 G CA 0.163 45.242 45.100 -0.034 0.000 1.027 151 G HN 1.148 nan 8.290 nan 0.000 0.505 152 F N -1.619 118.330 119.950 -0.003 0.000 2.502 152 F HA 0.220 4.750 4.527 0.005 0.000 0.298 152 F C 0.618 176.408 175.800 -0.017 0.000 1.111 152 F CA 0.306 58.291 58.000 -0.026 0.000 1.445 152 F CB 0.095 39.055 39.000 -0.067 0.000 1.081 152 F HN 0.110 nan 8.300 nan 0.000 0.558 153 D N 1.242 121.581 120.400 -0.102 0.000 2.670 153 D HA 0.025 4.706 4.640 0.069 0.000 0.255 153 D C 0.094 176.345 176.300 -0.082 0.000 1.286 153 D CA -0.175 53.812 54.000 -0.022 0.000 0.830 153 D CB -0.142 40.641 40.800 -0.028 0.000 1.065 153 D HN 0.558 nan 8.370 nan 0.000 0.486 154 Q N 0.620 120.380 119.800 -0.066 0.000 2.333 154 Q HA 0.005 4.386 4.340 0.069 0.000 0.299 154 Q C 0.188 176.118 176.000 -0.116 0.000 1.067 154 Q CA 0.017 55.772 55.803 -0.079 0.000 0.943 154 Q CB 1.054 29.772 28.738 -0.034 0.000 1.233 154 Q HN -0.087 nan 8.270 nan 0.000 0.401 155 R N 2.620 123.006 120.500 -0.191 0.000 2.811 155 R HA 0.180 4.562 4.340 0.069 0.000 0.265 155 R C -2.011 174.210 176.300 -0.132 0.000 1.026 155 R CA -1.311 54.624 56.100 -0.276 0.000 1.142 155 R CB -0.602 29.414 30.300 -0.475 0.000 1.027 155 R HN 0.663 nan 8.270 nan 0.000 0.465 156 P HA 0.101 nan 4.420 nan 0.000 0.274 156 P C -0.758 176.564 177.300 0.037 0.000 1.246 156 P CA -0.397 62.703 63.100 -0.000 0.000 0.795 156 P CB 0.438 32.162 31.700 0.039 0.000 1.006 157 A N 0.859 123.695 122.820 0.026 0.000 2.511 157 A HA 0.419 4.780 4.320 0.069 0.000 0.242 157 A C 1.431 179.046 177.584 0.051 0.000 1.069 157 A CA 0.737 52.788 52.037 0.023 0.000 0.763 157 A CB -1.560 17.446 19.000 0.009 0.000 1.001 157 A HN 0.904 nan 8.150 nan 0.000 0.498 158 G N 0.782 109.608 108.800 0.044 0.000 2.159 158 G HA2 -0.231 3.771 3.960 0.069 0.000 0.256 158 G HA3 -0.231 3.771 3.960 0.069 0.000 0.256 158 G C 0.090 175.035 174.900 0.075 0.000 0.977 158 G CA 0.305 45.428 45.100 0.039 0.000 0.652 158 G HN 1.407 nan 8.290 nan 0.000 0.531 159 F N 1.987 121.920 119.950 -0.029 0.000 2.518 159 F HA 0.578 5.155 4.527 0.083 0.000 0.359 159 F C 0.565 176.370 175.800 0.007 0.000 1.118 159 F CA 0.402 58.398 58.000 -0.006 0.000 1.287 159 F CB 1.375 40.373 39.000 -0.004 0.000 1.132 159 F HN 0.197 nan 8.300 nan 0.000 0.587 160 S N 5.588 120.827 115.700 -0.768 0.000 2.557 160 S HA 0.446 4.957 4.470 0.069 0.000 0.291 160 S C -1.301 172.824 174.600 -0.792 0.000 1.116 160 S CA -0.781 57.107 58.200 -0.520 0.000 0.992 160 S CB 0.827 63.870 63.200 -0.262 0.000 1.028 160 S HN 0.948 nan 8.310 nan 0.000 0.484 161 c N 7.248 125.668 118.600 -0.300 0.000 2.285 161 c HA 0.627 5.239 4.570 0.069 0.000 0.335 161 c C -1.164 172.840 174.090 -0.145 0.000 1.267 161 c CA -1.841 54.371 56.329 -0.195 0.000 1.762 161 c CB 0.370 42.826 42.510 -0.090 0.000 2.365 161 c HN 0.824 nan 8.230 nan 0.000 0.527 162 P HA -0.071 nan 4.420 nan 0.000 0.217 162 P C 0.944 178.197 177.300 -0.078 0.000 1.148 162 P CA 1.331 64.379 63.100 -0.087 0.000 0.828 162 P CB 0.142 31.803 31.700 -0.065 0.000 0.783 163 S N -1.186 114.455 115.700 -0.098 0.000 2.618 163 S HA 0.347 4.858 4.470 0.069 0.000 0.242 163 S C 1.635 176.133 174.600 -0.170 0.000 0.972 163 S CA 0.222 58.359 58.200 -0.104 0.000 1.004 163 S CB -0.526 62.622 63.200 -0.087 0.000 0.778 163 S HN 0.111 nan 8.310 nan 0.000 0.459 164 A N 2.142 124.853 122.820 -0.182 0.000 1.915 164 A HA -0.217 4.144 4.320 0.069 0.000 0.220 164 A C 2.279 179.820 177.584 -0.072 0.000 1.198 164 A CA 2.038 53.968 52.037 -0.177 0.000 0.647 164 A CB -1.035 18.015 19.000 0.083 0.000 0.825 164 A HN 0.653 nan 8.150 nan 0.000 0.456 165 A N -1.360 121.452 122.820 -0.014 0.000 2.209 165 A HA 0.023 4.384 4.320 0.069 0.000 0.212 165 A C 1.832 179.479 177.584 0.105 0.000 1.158 165 A CA 1.423 53.489 52.037 0.049 0.000 0.742 165 A CB -0.277 18.744 19.000 0.034 0.000 0.790 165 A HN 0.576 nan 8.150 nan 0.000 0.472 166 K N -0.706 119.718 120.400 0.040 0.000 2.374 166 K HA 0.347 4.708 4.320 0.069 0.000 0.196 166 K C -0.488 176.202 176.600 0.151 0.000 1.023 166 K CA 0.131 56.472 56.287 0.091 0.000 1.103 166 K CB 0.338 32.834 32.500 -0.007 0.000 0.848 166 K HN 0.461 nan 8.250 nan 0.000 0.528 167 I N 1.019 121.568 120.570 -0.035 0.000 2.530 167 I HA 0.266 4.478 4.170 0.069 0.000 0.297 167 I C -0.383 175.431 176.117 -0.506 0.000 1.011 167 I CA -1.061 60.049 61.300 -0.316 0.000 1.107 167 I CB 1.641 39.291 38.000 -0.582 0.000 1.285 167 I HN -0.244 nan 8.210 nan 0.000 0.436 168 K N 3.420 123.405 120.400 -0.693 0.000 2.426 168 K HA 0.500 4.861 4.320 0.069 0.000 0.254 168 K C -1.159 175.024 176.600 -0.695 0.000 0.936 168 K CA -0.460 55.339 56.287 -0.814 0.000 0.801 168 K CB 2.165 34.035 32.500 -1.050 0.000 1.139 168 K HN 0.581 nan 8.250 nan 0.000 0.424 169 S N 3.350 118.693 115.700 -0.595 0.000 2.605 169 S HA 0.594 5.105 4.470 0.069 0.000 0.308 169 S C -1.440 172.923 174.600 -0.394 0.000 1.113 169 S CA -0.590 57.444 58.200 -0.277 0.000 1.049 169 S CB 0.304 63.581 63.200 0.127 0.000 1.001 169 S HN 0.380 nan 8.310 nan 0.000 0.480 170 Y N 2.434 122.581 120.300 -0.254 0.000 2.352 170 Y HA 0.705 5.295 4.550 0.067 0.000 0.339 170 Y C 0.323 175.745 175.900 -0.797 0.000 0.992 170 Y CA -0.748 57.017 58.100 -0.560 0.000 1.100 170 Y CB 1.678 39.664 38.460 -0.791 0.000 1.192 170 Y HN 0.733 nan 8.280 nan 0.000 0.458 171 c N 3.401 121.594 118.600 -0.678 0.000 3.046 171 c HA 0.471 5.083 4.570 0.069 0.000 0.388 171 c C -1.501 172.372 174.090 -0.361 0.000 1.041 171 c CA -0.665 55.185 56.329 -0.800 0.000 1.241 171 c CB 0.538 42.072 42.510 -1.627 0.000 1.638 171 c HN 0.869 nan 8.230 nan 0.000 0.539 172 D N 2.492 122.925 120.400 0.056 0.000 2.272 172 D HA 0.575 5.257 4.640 0.069 0.000 0.247 172 D C 0.891 177.221 176.300 0.049 0.000 0.990 172 D CA 0.180 54.250 54.000 0.116 0.000 0.931 172 D CB 2.012 42.962 40.800 0.249 0.000 1.195 172 D HN 0.726 nan 8.370 nan 0.000 0.477 173 A N 0.615 123.463 122.820 0.047 0.000 1.908 173 A HA -0.163 4.198 4.320 0.069 0.000 0.218 173 A C 1.768 179.377 177.584 0.041 0.000 1.181 173 A CA 2.093 54.153 52.037 0.039 0.000 0.627 173 A CB -0.568 18.459 19.000 0.044 0.000 0.818 173 A HN 0.496 nan 8.150 nan 0.000 0.445 174 S N -0.567 115.162 115.700 0.047 0.000 2.603 174 S HA 0.017 4.528 4.470 0.069 0.000 0.220 174 S C 0.458 175.086 174.600 0.048 0.000 0.967 174 S CA 0.139 58.362 58.200 0.038 0.000 0.920 174 S CB -0.370 62.846 63.200 0.027 0.000 0.773 174 S HN 0.524 nan 8.310 nan 0.000 0.529 175 D N 4.081 124.526 120.400 0.074 0.000 2.417 175 D HA 0.210 4.891 4.640 0.069 0.000 0.250 175 D C -2.235 174.105 176.300 0.066 0.000 1.166 175 D CA -1.388 52.677 54.000 0.108 0.000 0.881 175 D CB 1.358 42.281 40.800 0.205 0.000 1.164 175 D HN 0.174 nan 8.370 nan 0.000 0.467 179 c N 2.508 121.103 118.600 -0.008 0.000 3.292 179 c HA 0.809 5.421 4.570 0.069 0.000 0.369 179 c C -0.060 174.057 174.090 0.045 0.000 2.360 179 c CA 0.300 56.641 56.329 0.019 0.000 1.526 179 c CB 1.651 44.159 42.510 -0.005 0.000 2.784 179 c HN 0.706 nan 8.230 nan 0.000 0.490 180 N N 0.321 119.049 118.700 0.046 0.000 2.467 180 N HA 0.268 5.049 4.740 0.069 0.000 0.278 180 N C -0.083 175.448 175.510 0.036 0.000 1.306 180 N CA -0.125 52.952 53.050 0.045 0.000 0.905 180 N CB 0.065 38.578 38.487 0.044 0.000 1.236 180 N HN 0.748 nan 8.380 nan 0.000 0.509 181 G N -0.192 108.629 108.800 0.035 0.000 2.510 181 G HA2 0.419 4.420 3.960 0.069 0.000 0.280 181 G HA3 0.419 4.420 3.960 0.069 0.000 0.280 181 G C 0.126 175.041 174.900 0.024 0.000 1.386 181 G CA -0.315 44.802 45.100 0.030 0.000 1.047 181 G HN 0.358 nan 8.290 nan 0.000 0.527 182 S N -1.625 114.086 115.700 0.019 0.000 3.082 182 S HA 0.194 4.706 4.470 0.069 0.000 0.253 182 S C -0.166 174.440 174.600 0.010 0.000 0.961 182 S CA -0.516 57.691 58.200 0.012 0.000 1.129 182 S CB -0.067 63.138 63.200 0.008 0.000 1.083 182 S HN 0.512 nan 8.310 nan 0.000 0.605 183 N N 1.619 120.328 118.700 0.015 0.000 2.626 183 N HA 0.482 5.264 4.740 0.069 0.000 0.242 183 N C 0.908 176.429 175.510 0.019 0.000 1.005 183 N CA 0.204 53.261 53.050 0.011 0.000 0.905 183 N CB 1.609 40.099 38.487 0.006 0.000 1.128 183 N HN 0.273 nan 8.380 nan 0.000 0.512 184 A N 3.333 126.165 122.820 0.020 0.000 2.019 184 A HA -0.071 4.290 4.320 0.069 0.000 0.219 184 A C 2.085 179.701 177.584 0.053 0.000 1.164 184 A CA 1.750 53.811 52.037 0.040 0.000 0.644 184 A CB -0.383 18.634 19.000 0.027 0.000 0.805 184 A HN 0.716 nan 8.150 nan 0.000 0.449 185 A N -0.731 122.099 122.820 0.016 0.000 1.940 185 A HA -0.129 4.233 4.320 0.069 0.000 0.219 185 A C 2.277 179.833 177.584 -0.047 0.000 1.176 185 A CA 2.329 54.361 52.037 -0.008 0.000 0.631 185 A CB -1.314 17.674 19.000 -0.020 0.000 0.814 185 A HN 0.436 nan 8.150 nan 0.000 0.446 186 T N -1.203 113.317 114.554 -0.056 0.000 2.699 186 T HA -0.216 4.175 4.350 0.069 0.000 0.268 186 T C 1.838 176.350 174.700 -0.314 0.000 1.036 186 T CA 1.977 63.984 62.100 -0.155 0.000 1.147 186 T CB -0.469 68.357 68.868 -0.069 0.000 0.862 186 T HN 0.742 nan 8.240 nan 0.000 0.446 187 H N 0.980 119.940 119.070 -0.183 0.000 2.457 187 H HA -0.011 4.589 4.556 0.072 0.000 0.297 187 H C 1.979 177.287 175.328 -0.034 0.000 1.092 187 H CA 1.161 57.161 56.048 -0.081 0.000 1.309 187 H CB 0.045 29.864 29.762 0.095 0.000 1.382 187 H HN 0.149 nan 8.280 nan 0.000 0.535 188 Q N -1.081 118.694 119.800 -0.042 0.000 2.319 188 Q HA 0.227 4.608 4.340 0.069 0.000 0.202 188 Q C 1.467 177.430 176.000 -0.061 0.000 0.896 188 Q CA 0.705 56.505 55.803 -0.005 0.000 0.942 188 Q CB 0.779 29.521 28.738 0.008 0.000 1.083 188 Q HN 0.531 nan 8.270 nan 0.000 0.510 189 G N -1.373 107.302 108.800 -0.209 0.000 3.519 189 G HA2 0.011 4.012 3.960 0.069 0.000 0.269 189 G HA3 0.011 4.012 3.960 0.069 0.000 0.269 189 G C 0.450 175.294 174.900 -0.094 0.000 1.028 189 G CA -0.191 44.820 45.100 -0.148 0.000 0.809 189 G HN 0.124 nan 8.290 nan 0.000 0.521 190 Y N 1.584 121.953 120.300 0.115 0.000 2.333 190 Y HA -0.057 4.531 4.550 0.063 0.000 0.290 190 Y C 2.709 178.659 175.900 0.083 0.000 1.144 190 Y CA 0.768 58.929 58.100 0.102 0.000 1.228 190 Y CB -0.578 37.926 38.460 0.073 0.000 0.985 190 Y HN 0.211 nan 8.280 nan 0.000 0.542 191 G N -0.790 108.180 108.800 0.284 0.000 2.459 191 G HA2 -0.309 3.692 3.960 0.069 0.000 0.217 191 G HA3 -0.309 3.692 3.960 0.069 0.000 0.217 191 G C 1.993 176.923 174.900 0.051 0.000 1.183 191 G CA 1.499 46.698 45.100 0.165 0.000 0.776 191 G HN 0.473 nan 8.290 nan 0.000 0.552 192 S N -0.014 115.690 115.700 0.007 0.000 2.406 192 S HA -0.036 4.476 4.470 0.069 0.000 0.228 192 S C 2.119 176.667 174.600 -0.088 0.000 1.020 192 S CA 1.657 59.835 58.200 -0.038 0.000 0.965 192 S CB -0.173 62.999 63.200 -0.048 0.000 0.798 192 S HN 0.542 nan 8.310 nan 0.000 0.488 193 E N -0.825 119.289 120.200 -0.143 0.000 2.072 193 E HA -0.102 4.290 4.350 0.069 0.000 0.190 193 E C 0.678 177.021 176.600 -0.429 0.000 0.982 193 E CA 1.031 57.230 56.400 -0.335 0.000 0.803 193 E CB -0.033 29.377 29.700 -0.484 0.000 0.755 193 E HN 0.756 nan 8.360 nan 0.000 0.453 194 Y N -1.478 118.750 120.300 -0.120 0.000 2.527 194 Y HA 0.341 4.932 4.550 0.068 0.000 0.247 194 Y C 1.725 177.448 175.900 -0.294 0.000 1.138 194 Y CA 0.080 57.991 58.100 -0.315 0.000 1.228 194 Y CB 0.514 38.505 38.460 -0.782 0.000 1.252 194 Y HN 0.093 nan 8.280 nan 0.000 0.531 195 G N 0.111 108.894 108.800 -0.028 0.000 2.476 195 G HA2 -0.347 3.654 3.960 0.069 0.000 0.218 195 G HA3 -0.347 3.654 3.960 0.069 0.000 0.218 195 G C 2.032 176.937 174.900 0.010 0.000 1.164 195 G CA 1.589 46.686 45.100 -0.006 0.000 0.768 195 G HN 0.415 nan 8.290 nan 0.000 0.560 196 S N 0.002 115.709 115.700 0.012 0.000 2.368 196 S HA -0.162 4.350 4.470 0.069 0.000 0.225 196 S C 2.319 176.956 174.600 0.062 0.000 1.030 196 S CA 1.861 60.079 58.200 0.031 0.000 0.999 196 S CB -0.405 62.807 63.200 0.021 0.000 0.844 196 S HN 0.545 nan 8.310 nan 0.000 0.459 197 Q N 0.568 120.413 119.800 0.076 0.000 2.096 197 Q HA -0.068 4.314 4.340 0.069 0.000 0.204 197 Q C 2.666 178.774 176.000 0.180 0.000 0.982 197 Q CA 1.554 57.438 55.803 0.135 0.000 0.850 197 Q CB -0.549 28.300 28.738 0.185 0.000 0.901 197 Q HN 0.780 nan 8.270 nan 0.000 0.422 198 A N 0.958 123.849 122.820 0.119 0.000 1.877 198 A HA -0.192 4.170 4.320 0.069 0.000 0.216 198 A C 2.024 179.731 177.584 0.205 0.000 1.186 198 A CA 1.203 53.358 52.037 0.197 0.000 0.620 198 A CB -0.704 18.355 19.000 0.099 0.000 0.822 198 A HN 0.329 nan 8.150 nan 0.000 0.443 199 L N -0.127 121.170 121.223 0.123 0.000 2.042 199 L HA -0.109 4.272 4.340 0.069 0.000 0.210 199 L C 2.706 179.636 176.870 0.099 0.000 1.076 199 L CA 2.155 57.050 54.840 0.093 0.000 0.749 199 L CB -1.202 40.889 42.059 0.053 0.000 0.893 199 L HN 0.393 nan 8.230 nan 0.000 0.432 200 A N -1.292 121.598 122.820 0.118 0.000 1.933 200 A HA -0.268 4.093 4.320 0.069 0.000 0.218 200 A C 2.259 179.918 177.584 0.126 0.000 1.175 200 A CA 1.723 53.823 52.037 0.105 0.000 0.628 200 A CB -1.030 18.035 19.000 0.110 0.000 0.814 200 A HN 0.502 nan 8.150 nan 0.000 0.444 201 F N 0.719 120.695 119.950 0.044 0.000 2.084 201 F HA -0.137 4.434 4.527 0.073 0.000 0.296 201 F C 2.235 178.044 175.800 0.015 0.000 1.111 201 F CA 1.948 59.967 58.000 0.032 0.000 1.224 201 F CB -0.441 38.587 39.000 0.046 0.000 0.991 201 F HN 0.019 nan 8.300 nan 0.000 0.471 202 V N 0.676 120.616 119.914 0.043 0.000 2.332 202 V HA -0.352 3.810 4.120 0.069 0.000 0.248 202 V C 2.442 178.463 176.094 -0.123 0.000 1.055 202 V CA 2.373 64.627 62.300 -0.077 0.000 1.038 202 V CB -0.835 31.013 31.823 0.041 0.000 0.651 202 V HN 0.278 nan 8.190 nan 0.000 0.450 203 K N 1.123 121.489 120.400 -0.057 0.000 2.032 203 K HA -0.202 4.159 4.320 0.069 0.000 0.209 203 K C 2.359 178.906 176.600 -0.090 0.000 1.048 203 K CA 1.898 58.154 56.287 -0.051 0.000 0.927 203 K CB -0.496 31.995 32.500 -0.013 0.000 0.712 203 K HN 0.622 nan 8.250 nan 0.000 0.441 204 S N -0.286 115.341 115.700 -0.123 0.000 2.447 204 S HA -0.072 4.439 4.470 0.069 0.000 0.233 204 S C 1.407 175.891 174.600 -0.194 0.000 1.006 204 S CA 0.739 58.857 58.200 -0.136 0.000 0.957 204 S CB -0.163 62.965 63.200 -0.120 0.000 0.773 204 S HN 0.156 nan 8.310 nan 0.000 0.507 205 K N 0.960 121.188 120.400 -0.286 0.000 2.323 205 K HA 0.381 4.742 4.320 0.069 0.000 0.197 205 K C 1.793 178.305 176.600 -0.146 0.000 1.043 205 K CA 0.302 56.430 56.287 -0.265 0.000 0.997 205 K CB -0.444 31.818 32.500 -0.396 0.000 0.807 205 K HN 0.414 nan 8.250 nan 0.000 0.497 206 L N -0.379 120.776 121.223 -0.113 0.000 2.298 206 L HA 0.141 4.523 4.340 0.069 0.000 0.209 206 L C 0.868 177.711 176.870 -0.044 0.000 1.084 206 L CA 0.463 55.266 54.840 -0.062 0.000 0.816 206 L CB -0.110 41.922 42.059 -0.046 0.000 0.967 206 L HN 0.319 nan 8.230 nan 0.000 0.460 207 G N 0.000 108.771 108.800 -0.048 0.000 5.446 207 G HA2 0.000 4.001 3.960 0.069 0.000 0.244 207 G HA3 0.000 4.001 3.960 0.069 0.000 0.244 207 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925