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 3ipm_1_R DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA VEAHATIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEAD DATA SEQUENCE NLGVAVQHAV LKVIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR GGHLDVLYR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.597 176.600 -0.004 0.000 0.988 4 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 5 R N 1.138 121.635 120.500 -0.005 0.000 2.127 5 R HA -0.192 4.148 4.340 -0.000 0.000 0.228 5 R C 1.966 178.262 176.300 -0.007 0.000 1.125 5 R CA 2.294 58.390 56.100 -0.006 0.000 0.904 5 R CB -0.746 29.550 30.300 -0.006 0.000 0.831 5 R HN 0.750 nan 8.270 nan 0.000 0.431 6 A N 1.224 124.040 122.820 -0.007 0.000 2.023 6 A HA -0.305 4.015 4.320 -0.000 0.000 0.223 6 A C 2.378 179.959 177.584 -0.006 0.000 1.180 6 A CA 2.267 54.300 52.037 -0.007 0.000 0.659 6 A CB -0.973 18.023 19.000 -0.007 0.000 0.817 6 A HN 0.554 nan 8.150 nan 0.000 0.466 7 A N -0.849 121.968 122.820 -0.004 0.000 1.898 7 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 7 A C 2.188 179.770 177.584 -0.004 0.000 1.181 7 A CA 1.347 53.383 52.037 -0.003 0.000 0.620 7 A CB -0.503 18.496 19.000 -0.002 0.000 0.819 7 A HN 0.497 nan 8.150 nan 0.000 0.442 8 L N -0.369 120.850 121.223 -0.006 0.000 1.989 8 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 8 L C 2.545 179.407 176.870 -0.012 0.000 1.071 8 L CA 1.622 56.456 54.840 -0.009 0.000 0.749 8 L CB -0.453 41.599 42.059 -0.011 0.000 0.890 8 L HN 0.426 nan 8.230 nan 0.000 0.431 9 I N -0.717 119.845 120.570 -0.012 0.000 2.118 9 I HA -0.373 3.797 4.170 -0.000 0.000 0.241 9 I C 2.642 178.753 176.117 -0.009 0.000 1.070 9 I CA 1.419 62.711 61.300 -0.014 0.000 1.327 9 I CB -0.357 37.635 38.000 -0.013 0.000 1.034 9 I HN 0.367 nan 8.210 nan 0.000 0.405 10 Q N 1.605 121.403 119.800 -0.004 0.000 2.014 10 Q HA -0.272 4.068 4.340 -0.000 0.000 0.207 10 Q C 1.979 177.983 176.000 0.007 0.000 0.993 10 Q CA 2.051 57.856 55.803 0.002 0.000 0.850 10 Q CB -0.528 28.212 28.738 0.003 0.000 0.916 10 Q HN 0.332 nan 8.270 nan 0.000 0.417 11 N N -0.251 118.452 118.700 0.004 0.000 2.132 11 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 11 N C 1.676 177.192 175.510 0.010 0.000 1.015 11 N CA 1.430 54.484 53.050 0.008 0.000 0.864 11 N CB -0.278 38.210 38.487 0.002 0.000 1.006 11 N HN 0.343 nan 8.380 nan 0.000 0.430 12 L N 0.955 122.175 121.223 -0.005 0.000 2.007 12 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 12 L C 2.430 179.307 176.870 0.011 0.000 1.073 12 L CA 1.017 55.843 54.840 -0.023 0.000 0.744 12 L CB -0.268 41.759 42.059 -0.054 0.000 0.898 12 L HN 0.161 nan 8.230 nan 0.000 0.435 13 R N -0.081 120.428 120.500 0.016 0.000 2.154 13 R HA -0.212 4.128 4.340 -0.000 0.000 0.248 13 R C 1.738 178.082 176.300 0.074 0.000 1.155 13 R CA 1.639 57.765 56.100 0.043 0.000 0.979 13 R CB -0.517 29.798 30.300 0.026 0.000 0.869 13 R HN 0.495 nan 8.270 nan 0.000 0.452 14 D N 0.407 120.843 120.400 0.059 0.000 2.078 14 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 14 D C 2.074 178.429 176.300 0.091 0.000 0.990 14 D CA 2.026 56.063 54.000 0.061 0.000 0.827 14 D CB -0.407 40.418 40.800 0.041 0.000 0.975 14 D HN 0.234 nan 8.370 nan 0.000 0.451 15 S N -0.732 115.046 115.700 0.131 0.000 2.440 15 S HA -0.198 4.272 4.470 -0.000 0.000 0.238 15 S C 0.672 175.446 174.600 0.290 0.000 1.010 15 S CA 0.730 59.049 58.200 0.199 0.000 0.972 15 S CB -0.388 62.962 63.200 0.251 0.000 0.774 15 S HN 0.181 nan 8.310 nan 0.000 0.501 16 Y N 1.881 122.176 120.300 -0.007 0.000 2.837 16 Y HA 0.546 5.096 4.550 -0.000 0.000 0.356 16 Y C 0.584 176.486 175.900 0.002 0.000 1.035 16 Y CA -1.212 56.883 58.100 -0.008 0.000 1.165 16 Y CB 0.554 39.006 38.460 -0.012 0.000 1.147 16 Y HN 0.151 nan 8.280 nan 0.000 0.628 17 T N -0.365 114.228 114.554 0.065 0.000 2.862 17 T HA 0.096 4.446 4.350 -0.000 0.000 0.276 17 T C 1.505 176.239 174.700 0.058 0.000 0.974 17 T CA -0.269 61.866 62.100 0.058 0.000 0.966 17 T CB 1.068 69.957 68.868 0.034 0.000 1.072 17 T HN 0.602 nan 8.240 nan 0.000 0.538 18 E N 0.384 120.630 120.200 0.078 0.000 2.049 18 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 18 E C 2.064 178.733 176.600 0.115 0.000 1.007 18 E CA 2.393 58.862 56.400 0.115 0.000 0.809 18 E CB -0.811 28.952 29.700 0.105 0.000 0.749 18 E HN 0.903 nan 8.360 nan 0.000 0.450 19 T N -1.418 113.175 114.554 0.066 0.000 2.946 19 T HA -0.069 4.281 4.350 -0.000 0.000 0.271 19 T C 2.081 176.782 174.700 0.001 0.000 1.104 19 T CA 1.455 63.603 62.100 0.080 0.000 1.114 19 T CB -0.187 68.699 68.868 0.031 0.000 0.867 19 T HN -0.043 nan 8.240 nan 0.000 0.513 20 S N 1.987 117.666 115.700 -0.035 0.000 2.362 20 S HA -0.052 4.418 4.470 -0.000 0.000 0.221 20 S C 2.561 177.080 174.600 -0.136 0.000 1.032 20 S CA 1.117 59.237 58.200 -0.133 0.000 0.973 20 S CB -0.378 62.696 63.200 -0.209 0.000 0.849 20 S HN 0.855 nan 8.310 nan 0.000 0.465 21 S N 1.531 117.215 115.700 -0.027 0.000 2.395 21 S HA 0.016 4.486 4.470 -0.000 0.000 0.225 21 S C 1.656 176.258 174.600 0.003 0.000 1.027 21 S CA 0.409 58.623 58.200 0.024 0.000 0.965 21 S CB -0.704 62.623 63.200 0.212 0.000 0.812 21 S HN 0.391 nan 8.310 nan 0.000 0.482 22 F N 3.590 123.443 119.950 -0.162 0.000 2.171 22 F HA 0.113 4.640 4.527 -0.000 0.000 0.300 22 F C 2.467 178.037 175.800 -0.382 0.000 1.090 22 F CA 0.377 58.142 58.000 -0.392 0.000 1.293 22 F CB -1.204 37.603 39.000 -0.323 0.000 1.013 22 F HN 0.285 nan 8.300 nan 0.000 0.486 23 A N 0.115 122.701 122.820 -0.390 0.000 1.883 23 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 23 A C 2.397 179.692 177.584 -0.482 0.000 1.186 23 A CA 2.225 53.972 52.037 -0.483 0.000 0.624 23 A CB -1.442 17.365 19.000 -0.321 0.000 0.822 23 A HN 0.251 nan 8.150 nan 0.000 0.444 24 V N 0.630 120.256 119.914 -0.480 0.000 2.324 24 V HA -0.291 3.829 4.120 -0.000 0.000 0.250 24 V C 2.430 177.979 176.094 -0.909 0.000 1.060 24 V CA 1.865 63.742 62.300 -0.706 0.000 1.042 24 V CB -0.738 30.628 31.823 -0.762 0.000 0.650 24 V HN 0.528 nan 8.190 nan 0.000 0.450 25 I N 0.199 120.369 120.570 -0.666 0.000 2.226 25 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 25 I C 2.541 178.510 176.117 -0.247 0.000 1.100 25 I CA 1.688 62.742 61.300 -0.409 0.000 1.374 25 I CB -1.123 36.640 38.000 -0.396 0.000 1.057 25 I HN 0.512 nan 8.210 nan 0.000 0.413 26 E N 0.457 120.418 120.200 -0.398 0.000 2.051 26 E HA -0.272 4.078 4.350 -0.000 0.000 0.192 26 E C 1.988 178.485 176.600 -0.172 0.000 0.991 26 E CA 1.167 57.377 56.400 -0.316 0.000 0.799 26 E CB -0.201 29.215 29.700 -0.473 0.000 0.748 26 E HN 0.293 nan 8.360 nan 0.000 0.449 27 E N 0.416 120.489 120.200 -0.211 0.000 2.209 27 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 27 E C 1.401 178.060 176.600 0.099 0.000 0.993 27 E CA 1.089 57.432 56.400 -0.096 0.000 0.819 27 E CB -0.150 29.457 29.700 -0.155 0.000 0.745 27 E HN 0.331 nan 8.360 nan 0.000 0.477 28 W N 0.061 121.303 121.300 -0.095 0.000 2.443 28 W HA 0.226 4.886 4.660 -0.000 0.000 0.296 28 W C 2.322 178.811 176.519 -0.050 0.000 1.202 28 W CA 0.959 58.266 57.345 -0.062 0.000 1.312 28 W CB -1.210 28.220 29.460 -0.050 0.000 1.120 28 W HN 0.208 nan 8.180 nan 0.000 0.536 29 A N -0.261 122.663 122.820 0.173 0.000 2.067 29 A HA 0.229 4.549 4.320 -0.000 0.000 0.219 29 A C 1.814 179.424 177.584 0.043 0.000 1.158 29 A CA 1.816 53.903 52.037 0.083 0.000 0.661 29 A CB -0.641 18.387 19.000 0.046 0.000 0.801 29 A HN 0.072 nan 8.150 nan 0.000 0.452 30 A N -1.085 121.755 122.820 0.033 0.000 3.469 30 A HA 0.528 4.848 4.320 -0.000 0.000 0.198 30 A C 2.161 179.760 177.584 0.024 0.000 2.008 30 A CA 0.788 52.831 52.037 0.010 0.000 1.746 30 A CB -1.335 17.652 19.000 -0.021 0.000 1.237 30 A HN 0.724 nan 8.150 nan 0.000 0.358 31 G N -0.553 108.257 108.800 0.016 0.000 2.681 31 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 31 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 31 G C 1.480 176.404 174.900 0.040 0.000 1.210 31 G CA 2.474 47.587 45.100 0.023 0.000 0.783 31 G HN 0.572 nan 8.290 nan 0.000 0.609 32 T N 1.433 116.033 114.554 0.077 0.000 2.565 32 T HA -0.219 4.131 4.350 -0.000 0.000 0.265 32 T C 2.381 177.095 174.700 0.024 0.000 1.082 32 T CA 1.533 63.679 62.100 0.076 0.000 1.173 32 T CB -0.494 68.473 68.868 0.166 0.000 0.864 32 T HN 0.187 nan 8.240 nan 0.000 0.425 33 L N 0.375 121.611 121.223 0.023 0.000 2.051 33 L HA -0.255 4.085 4.340 -0.000 0.000 0.214 33 L C 2.954 179.829 176.870 0.008 0.000 1.076 33 L CA 1.513 56.355 54.840 0.003 0.000 0.758 33 L CB -0.541 41.525 42.059 0.011 0.000 0.890 33 L HN 0.273 nan 8.230 nan 0.000 0.433 34 Q N -0.225 119.584 119.800 0.015 0.000 1.975 34 Q HA -0.272 4.068 4.340 -0.000 0.000 0.205 34 Q C 2.057 178.067 176.000 0.016 0.000 0.990 34 Q CA 1.987 57.798 55.803 0.014 0.000 0.845 34 Q CB -0.311 28.435 28.738 0.013 0.000 0.913 34 Q HN 0.282 nan 8.270 nan 0.000 0.420 35 E N 0.331 120.542 120.200 0.019 0.000 2.114 35 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 35 E C 1.668 178.285 176.600 0.028 0.000 1.008 35 E CA 1.518 57.932 56.400 0.024 0.000 0.810 35 E CB -0.439 29.275 29.700 0.024 0.000 0.739 35 E HN 0.445 nan 8.360 nan 0.000 0.456 36 I N 0.512 121.094 120.570 0.021 0.000 2.069 36 I HA -0.313 3.857 4.170 -0.000 0.000 0.237 36 I C 2.678 178.815 176.117 0.035 0.000 1.053 36 I CA 2.074 63.391 61.300 0.029 0.000 1.311 36 I CB -0.555 37.447 38.000 0.004 0.000 1.030 36 I HN 0.272 nan 8.210 nan 0.000 0.398 37 E N 0.986 121.199 120.200 0.021 0.000 2.204 37 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 37 E C 2.217 178.829 176.600 0.020 0.000 0.990 37 E CA 1.111 57.522 56.400 0.018 0.000 0.821 37 E CB -0.152 29.555 29.700 0.012 0.000 0.750 37 E HN 0.567 nan 8.360 nan 0.000 0.477 38 G N 1.345 110.159 108.800 0.023 0.000 2.421 38 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 38 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 38 G C 1.569 176.486 174.900 0.029 0.000 1.171 38 G CA 0.748 45.863 45.100 0.024 0.000 0.775 38 G HN 0.246 nan 8.290 nan 0.000 0.543 39 I N 1.346 121.941 120.570 0.042 0.000 2.394 39 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 39 I C 3.263 179.395 176.117 0.025 0.000 1.136 39 I CA 0.689 62.019 61.300 0.050 0.000 1.425 39 I CB -0.211 37.849 38.000 0.100 0.000 1.079 39 I HN 0.252 nan 8.210 nan 0.000 0.425 40 A N 1.167 124.000 122.820 0.021 0.000 1.851 40 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 40 A C 2.326 179.913 177.584 0.005 0.000 1.195 40 A CA 1.605 53.643 52.037 0.002 0.000 0.622 40 A CB -0.410 18.594 19.000 0.006 0.000 0.831 40 A HN 0.193 nan 8.150 nan 0.000 0.444 41 K N -0.146 120.261 120.400 0.012 0.000 2.097 41 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 41 K C 2.272 178.883 176.600 0.018 0.000 1.049 41 K CA 1.323 57.618 56.287 0.014 0.000 0.933 41 K CB -0.853 31.655 32.500 0.014 0.000 0.717 41 K HN 0.479 nan 8.250 nan 0.000 0.442 42 A N 1.479 124.310 122.820 0.018 0.000 1.877 42 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 42 A C 2.435 180.030 177.584 0.019 0.000 1.186 42 A CA 2.302 54.351 52.037 0.020 0.000 0.620 42 A CB -0.627 18.386 19.000 0.023 0.000 0.822 42 A HN 0.317 nan 8.150 nan 0.000 0.443 43 A N -0.740 122.083 122.820 0.005 0.000 1.872 43 A HA 0.084 4.404 4.320 -0.000 0.000 0.214 43 A C 2.156 179.763 177.584 0.039 0.000 1.187 43 A CA 1.475 53.508 52.037 -0.006 0.000 0.614 43 A CB -1.018 17.942 19.000 -0.066 0.000 0.826 43 A HN 0.436 nan 8.150 nan 0.000 0.442 44 V N 0.320 120.257 119.914 0.037 0.000 2.439 44 V HA -0.322 3.798 4.120 -0.000 0.000 0.253 44 V C 2.458 178.601 176.094 0.081 0.000 1.074 44 V CA 2.569 64.913 62.300 0.073 0.000 1.076 44 V CB -0.668 31.178 31.823 0.037 0.000 0.664 44 V HN 0.779 nan 8.190 nan 0.000 0.461 45 E N -0.233 120.000 120.200 0.055 0.000 2.079 45 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 45 E C 2.286 178.924 176.600 0.063 0.000 0.961 45 E CA 0.789 57.215 56.400 0.043 0.000 0.823 45 E CB -0.190 29.526 29.700 0.028 0.000 0.789 45 E HN 0.481 nan 8.360 nan 0.000 0.459 46 A N 1.029 123.887 122.820 0.064 0.000 2.042 46 A HA -0.274 4.046 4.320 -0.000 0.000 0.222 46 A C 1.921 179.578 177.584 0.121 0.000 1.167 46 A CA 1.935 54.014 52.037 0.070 0.000 0.649 46 A CB -1.063 17.964 19.000 0.046 0.000 0.809 46 A HN 0.571 nan 8.150 nan 0.000 0.457 47 H N -0.680 118.393 119.070 0.004 0.000 2.256 47 H HA -0.043 4.513 4.556 -0.000 0.000 0.299 47 H C 2.370 177.709 175.328 0.019 0.000 1.071 47 H CA 1.181 57.234 56.048 0.007 0.000 1.280 47 H CB -0.078 29.680 29.762 -0.007 0.000 1.370 47 H HN 0.447 nan 8.280 nan 0.000 0.490 48 A N 0.055 122.867 122.820 -0.014 0.000 2.024 48 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 48 A C 2.404 179.992 177.584 0.006 0.000 1.164 48 A CA 1.984 53.968 52.037 -0.089 0.000 0.643 48 A CB -1.004 17.941 19.000 -0.091 0.000 0.806 48 A HN 0.596 nan 8.150 nan 0.000 0.451 49 T N 0.012 114.594 114.554 0.046 0.000 2.849 49 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 49 T C 1.636 176.385 174.700 0.082 0.000 1.066 49 T CA 1.572 63.705 62.100 0.054 0.000 1.130 49 T CB -0.316 68.586 68.868 0.056 0.000 0.864 49 T HN 0.519 nan 8.240 nan 0.000 0.481 50 I N -0.110 120.532 120.570 0.121 0.000 2.729 50 I HA 0.083 4.253 4.170 -0.000 0.000 0.256 50 I C 2.682 178.894 176.117 0.159 0.000 1.115 50 I CA 0.270 61.676 61.300 0.176 0.000 1.446 50 I CB -0.328 37.798 38.000 0.210 0.000 1.176 50 I HN 0.010 nan 8.210 nan 0.000 0.446 51 R N 1.655 122.219 120.500 0.108 0.000 2.185 51 R HA -0.183 4.157 4.340 -0.000 0.000 0.247 51 R C 0.132 176.462 176.300 0.051 0.000 1.159 51 R CA 1.419 57.551 56.100 0.054 0.000 0.988 51 R CB -0.287 29.987 30.300 -0.044 0.000 0.871 51 R HN 0.272 nan 8.270 nan 0.000 0.458 52 N N 0.514 119.244 118.700 0.050 0.000 3.188 52 N HA 0.104 4.844 4.740 -0.000 0.000 0.279 52 N C -1.655 173.894 175.510 0.066 0.000 1.213 52 N CA 0.041 53.117 53.050 0.042 0.000 1.138 52 N CB 1.164 39.665 38.487 0.022 0.000 1.417 52 N HN 0.093 nan 8.380 nan 0.000 0.526 53 S N -0.546 115.210 115.700 0.093 0.000 2.712 53 S HA 0.301 4.771 4.470 -0.000 0.000 0.279 53 S C -1.528 173.173 174.600 0.167 0.000 1.025 53 S CA -0.701 57.562 58.200 0.106 0.000 0.861 53 S CB 0.383 63.649 63.200 0.109 0.000 1.091 53 S HN 0.131 nan 8.310 nan 0.000 0.457 54 T N 3.431 118.060 114.554 0.125 0.000 2.792 54 T HA 0.582 4.932 4.350 -0.000 0.000 0.280 54 T C -1.355 173.442 174.700 0.162 0.000 0.990 54 T CA -0.159 62.038 62.100 0.161 0.000 0.960 54 T CB 0.458 69.374 68.868 0.080 0.000 0.939 54 T HN 0.416 nan 8.240 nan 0.000 0.439 55 Y N 1.346 121.653 120.300 0.012 0.000 2.301 55 Y HA 0.631 5.181 4.550 -0.000 0.000 0.325 55 Y C 0.979 176.882 175.900 0.005 0.000 1.203 55 Y CA -0.224 57.882 58.100 0.010 0.000 1.255 55 Y CB 1.331 39.797 38.460 0.011 0.000 1.232 55 Y HN 0.850 nan 8.280 nan 0.000 0.501 56 G N 1.212 110.046 108.800 0.057 0.000 2.692 56 G HA2 0.281 4.241 3.960 -0.000 0.000 0.291 56 G HA3 0.281 4.241 3.960 -0.000 0.000 0.291 56 G C 0.121 175.032 174.900 0.020 0.000 1.423 56 G CA -0.978 44.144 45.100 0.035 0.000 0.843 56 G HN 0.600 nan 8.290 nan 0.000 0.486 57 R N -0.219 120.292 120.500 0.019 0.000 2.228 57 R HA -0.292 4.048 4.340 -0.000 0.000 0.264 57 R C 2.441 178.739 176.300 -0.003 0.000 1.179 57 R CA 2.826 58.933 56.100 0.011 0.000 0.998 57 R CB -0.395 29.908 30.300 0.004 0.000 0.885 57 R HN 0.614 nan 8.270 nan 0.000 0.466 58 A N 0.540 123.347 122.820 -0.023 0.000 1.858 58 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 58 A C 1.970 179.525 177.584 -0.048 0.000 1.190 58 A CA 1.610 53.624 52.037 -0.038 0.000 0.617 58 A CB -0.509 18.459 19.000 -0.054 0.000 0.827 58 A HN 0.428 nan 8.150 nan 0.000 0.443 59 Q N -0.378 119.368 119.800 -0.090 0.000 2.449 59 Q HA 0.026 4.366 4.340 -0.000 0.000 0.214 59 Q C 1.611 177.623 176.000 0.019 0.000 0.986 59 Q CA 1.279 57.020 55.803 -0.104 0.000 0.893 59 Q CB -0.548 27.977 28.738 -0.354 0.000 0.940 59 Q HN 0.669 nan 8.270 nan 0.000 0.477 60 A N -0.554 122.284 122.820 0.030 0.000 2.387 60 A HA 0.106 4.426 4.320 -0.000 0.000 0.234 60 A C 1.246 178.831 177.584 0.001 0.000 1.253 60 A CA -0.126 51.929 52.037 0.030 0.000 0.894 60 A CB 0.250 19.271 19.000 0.035 0.000 0.963 60 A HN 0.233 nan 8.150 nan 0.000 0.508 61 E N -0.450 119.747 120.200 -0.005 0.000 2.307 61 E HA 0.101 4.451 4.350 -0.000 0.000 0.195 61 E C 0.336 176.930 176.600 -0.010 0.000 0.975 61 E CA 0.347 56.741 56.400 -0.010 0.000 0.878 61 E CB 0.387 30.079 29.700 -0.013 0.000 0.845 61 E HN 0.382 nan 8.360 nan 0.000 0.488 62 K N 0.689 121.085 120.400 -0.008 0.000 2.427 62 K HA 0.291 4.611 4.320 -0.000 0.000 0.252 62 K C -1.234 175.372 176.600 0.011 0.000 0.931 62 K CA -0.381 55.905 56.287 -0.002 0.000 0.793 62 K CB 2.028 34.526 32.500 -0.003 0.000 1.211 62 K HN -0.189 nan 8.250 nan 0.000 0.426 63 S N 4.604 120.313 115.700 0.015 0.000 2.465 63 S HA 0.153 4.623 4.470 -0.000 0.000 0.280 63 S C -2.392 172.255 174.600 0.078 0.000 1.232 63 S CA -0.876 57.346 58.200 0.038 0.000 1.066 63 S CB 0.497 63.713 63.200 0.026 0.000 0.929 63 S HN 0.424 nan 8.310 nan 0.000 0.494 64 P HA -0.012 nan 4.420 nan 0.000 0.237 64 P C 0.445 177.819 177.300 0.124 0.000 1.149 64 P CA 0.310 63.483 63.100 0.122 0.000 1.254 64 P CB -0.086 31.718 31.700 0.174 0.000 1.382 65 E N 1.869 122.121 120.200 0.086 0.000 2.086 65 E HA -0.323 4.027 4.350 -0.000 0.000 0.200 65 E C 1.794 178.437 176.600 0.071 0.000 1.012 65 E CA 1.253 57.699 56.400 0.076 0.000 0.812 65 E CB -0.212 29.519 29.700 0.052 0.000 0.743 65 E HN 0.553 nan 8.360 nan 0.000 0.453 66 Q N 0.685 120.520 119.800 0.059 0.000 2.133 66 Q HA -0.243 4.097 4.340 -0.000 0.000 0.208 66 Q C 2.252 178.280 176.000 0.046 0.000 0.991 66 Q CA 1.439 57.271 55.803 0.049 0.000 0.867 66 Q CB -0.116 28.649 28.738 0.045 0.000 0.911 66 Q HN 0.336 nan 8.270 nan 0.000 0.417 67 L N 0.090 121.345 121.223 0.054 0.000 1.976 67 L HA -0.253 4.087 4.340 -0.000 0.000 0.209 67 L C 2.561 179.436 176.870 0.009 0.000 1.071 67 L CA 1.152 55.997 54.840 0.008 0.000 0.746 67 L CB -0.714 41.336 42.059 -0.015 0.000 0.890 67 L HN 0.327 nan 8.230 nan 0.000 0.432 68 L N -0.068 121.203 121.223 0.080 0.000 2.034 68 L HA -0.254 4.086 4.340 -0.000 0.000 0.217 68 L C 2.682 179.598 176.870 0.076 0.000 1.077 68 L CA 1.724 56.631 54.840 0.111 0.000 0.769 68 L CB -1.362 40.782 42.059 0.140 0.000 0.890 68 L HN 0.399 nan 8.230 nan 0.000 0.435 69 G N -0.500 108.337 108.800 0.062 0.000 2.446 69 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 69 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 69 G C 1.564 176.495 174.900 0.051 0.000 1.168 69 G CA 1.065 46.197 45.100 0.054 0.000 0.771 69 G HN 0.225 nan 8.290 nan 0.000 0.551 70 V N 1.193 121.130 119.914 0.037 0.000 2.287 70 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 70 V C 2.951 179.076 176.094 0.052 0.000 1.053 70 V CA 1.818 64.136 62.300 0.030 0.000 1.027 70 V CB -0.635 31.186 31.823 -0.003 0.000 0.646 70 V HN 0.360 nan 8.190 nan 0.000 0.447 71 L N -0.556 120.690 121.223 0.037 0.000 2.012 71 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 71 L C 2.683 179.636 176.870 0.139 0.000 1.073 71 L CA 1.894 56.782 54.840 0.081 0.000 0.748 71 L CB -0.746 41.352 42.059 0.065 0.000 0.891 71 L HN 0.345 nan 8.230 nan 0.000 0.431 72 Q N 0.738 120.599 119.800 0.103 0.000 2.014 72 Q HA -0.240 4.100 4.340 -0.000 0.000 0.207 72 Q C 2.268 178.317 176.000 0.081 0.000 0.993 72 Q CA 1.920 57.775 55.803 0.087 0.000 0.850 72 Q CB -0.193 28.587 28.738 0.069 0.000 0.916 72 Q HN 0.239 nan 8.270 nan 0.000 0.417 73 R N -1.257 119.293 120.500 0.082 0.000 2.103 73 R HA -0.223 4.117 4.340 -0.000 0.000 0.242 73 R C 2.275 178.627 176.300 0.087 0.000 1.142 73 R CA 1.646 57.791 56.100 0.076 0.000 0.960 73 R CB -0.666 29.677 30.300 0.073 0.000 0.858 73 R HN 0.388 nan 8.270 nan 0.000 0.439 74 Y N 1.686 121.987 120.300 0.002 0.000 2.089 74 Y HA -0.313 4.237 4.550 -0.000 0.000 0.282 74 Y C 2.597 178.500 175.900 0.005 0.000 1.139 74 Y CA 1.881 59.975 58.100 -0.011 0.000 1.123 74 Y CB -0.658 37.779 38.460 -0.039 0.000 0.980 74 Y HN 0.071 nan 8.280 nan 0.000 0.493 75 Q N 0.140 119.911 119.800 -0.048 0.000 2.047 75 Q HA -0.298 4.042 4.340 -0.000 0.000 0.211 75 Q C 1.928 177.871 176.000 -0.094 0.000 1.005 75 Q CA 2.477 58.219 55.803 -0.102 0.000 0.866 75 Q CB -0.395 28.359 28.738 0.028 0.000 0.938 75 Q HN 0.571 nan 8.270 nan 0.000 0.414 76 D N 0.535 120.928 120.400 -0.011 0.000 2.106 76 D HA -0.219 4.421 4.640 -0.000 0.000 0.191 76 D C 2.043 178.376 176.300 0.054 0.000 0.997 76 D CA 1.266 55.306 54.000 0.066 0.000 0.834 76 D CB -0.454 40.388 40.800 0.069 0.000 0.956 76 D HN 0.326 nan 8.370 nan 0.000 0.448 77 L N 0.796 121.997 121.223 -0.037 0.000 1.997 77 L HA -0.272 4.068 4.340 -0.000 0.000 0.216 77 L C 2.590 179.393 176.870 -0.111 0.000 1.074 77 L CA 1.615 56.416 54.840 -0.066 0.000 0.763 77 L CB -0.252 41.757 42.059 -0.084 0.000 0.890 77 L HN 0.130 nan 8.230 nan 0.000 0.434 78 C N -0.779 118.375 119.300 -0.245 0.000 2.413 78 C HA -0.257 4.203 4.460 -0.000 0.000 0.278 78 C C 2.618 177.588 174.990 -0.033 0.000 1.224 78 C CA 1.191 60.079 59.018 -0.217 0.000 1.732 78 C CB -1.462 26.055 27.740 -0.372 0.000 2.050 78 C HN 0.785 nan 8.230 nan 0.000 0.463 79 H N 2.177 121.196 119.070 -0.086 0.000 2.272 79 H HA -0.176 4.380 4.556 -0.000 0.000 0.289 79 H C 1.948 177.332 175.328 0.092 0.000 1.100 79 H CA 2.575 58.626 56.048 0.004 0.000 1.209 79 H CB -0.704 29.052 29.762 -0.011 0.000 1.348 79 H HN 0.496 nan 8.280 nan 0.000 0.481 80 N N 0.034 118.594 118.700 -0.234 0.000 2.013 80 N HA -0.149 4.591 4.740 -0.000 0.000 0.195 80 N C 2.250 177.739 175.510 -0.035 0.000 1.051 80 N CA 1.868 54.780 53.050 -0.229 0.000 0.851 80 N CB -0.674 37.770 38.487 -0.071 0.000 1.044 80 N HN 0.290 nan 8.380 nan 0.000 0.422 81 V N 1.382 121.321 119.914 0.042 0.000 2.370 81 V HA -0.277 3.843 4.120 -0.000 0.000 0.252 81 V C 2.136 178.329 176.094 0.164 0.000 1.068 81 V CA 1.638 64.019 62.300 0.136 0.000 1.061 81 V CB -0.859 30.934 31.823 -0.050 0.000 0.656 81 V HN 0.288 nan 8.190 nan 0.000 0.455 82 Y N 0.585 120.882 120.300 -0.005 0.000 2.089 82 Y HA -0.305 4.245 4.550 -0.000 0.000 0.282 82 Y C 2.675 178.601 175.900 0.043 0.000 1.139 82 Y CA 1.934 60.042 58.100 0.013 0.000 1.123 82 Y CB -0.858 37.593 38.460 -0.015 0.000 0.980 82 Y HN 0.260 nan 8.280 nan 0.000 0.493 83 C N 0.830 120.123 119.300 -0.012 0.000 2.393 83 C HA -0.281 4.179 4.460 -0.000 0.000 0.276 83 C C 2.608 177.544 174.990 -0.090 0.000 1.215 83 C CA 1.584 60.556 59.018 -0.077 0.000 1.743 83 C CB -1.438 26.271 27.740 -0.051 0.000 2.044 83 C HN 0.649 nan 8.230 nan 0.000 0.464 84 Q N 0.946 120.736 119.800 -0.017 0.000 2.152 84 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 84 Q C 2.487 178.482 176.000 -0.007 0.000 0.985 84 Q CA 1.930 57.718 55.803 -0.025 0.000 0.863 84 Q CB -0.414 28.391 28.738 0.112 0.000 0.904 84 Q HN 0.793 nan 8.270 nan 0.000 0.422 85 A N 1.413 124.329 122.820 0.160 0.000 1.845 85 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 85 A C 1.992 179.555 177.584 -0.034 0.000 1.195 85 A CA 1.317 53.463 52.037 0.183 0.000 0.616 85 A CB -0.454 18.606 19.000 0.100 0.000 0.832 85 A HN 0.186 nan 8.150 nan 0.000 0.443 86 E N -0.144 119.931 120.200 -0.208 0.000 2.169 86 E HA -0.197 4.153 4.350 -0.000 0.000 0.202 86 E C 2.121 178.706 176.600 -0.024 0.000 1.016 86 E CA 1.815 58.112 56.400 -0.171 0.000 0.817 86 E CB -1.020 28.542 29.700 -0.230 0.000 0.736 86 E HN 0.645 nan 8.360 nan 0.000 0.462 87 T N 1.744 116.287 114.554 -0.019 0.000 2.580 87 T HA -0.168 4.182 4.350 -0.000 0.000 0.265 87 T C 2.117 176.850 174.700 0.054 0.000 1.063 87 T CA 1.709 63.825 62.100 0.026 0.000 1.170 87 T CB -0.415 68.383 68.868 -0.116 0.000 0.863 87 T HN 0.186 nan 8.240 nan 0.000 0.418 88 I N 0.869 121.436 120.570 -0.005 0.000 2.315 88 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 88 I C 2.738 178.880 176.117 0.041 0.000 1.125 88 I CA 1.418 62.740 61.300 0.037 0.000 1.392 88 I CB -0.556 37.481 38.000 0.061 0.000 1.065 88 I HN 0.213 nan 8.210 nan 0.000 0.424 89 R N 0.631 121.150 120.500 0.032 0.000 2.096 89 R HA -0.152 4.188 4.340 -0.000 0.000 0.229 89 R C 2.397 178.708 176.300 0.019 0.000 1.134 89 R CA 2.317 58.426 56.100 0.014 0.000 0.917 89 R CB -1.116 29.182 30.300 -0.003 0.000 0.832 89 R HN 0.320 nan 8.270 nan 0.000 0.430 90 T N 1.285 115.866 114.554 0.045 0.000 2.653 90 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 90 T C 2.086 176.824 174.700 0.064 0.000 1.035 90 T CA 1.832 63.949 62.100 0.028 0.000 1.154 90 T CB -0.500 68.379 68.868 0.018 0.000 0.862 90 T HN 0.024 nan 8.240 nan 0.000 0.441 91 V N 1.374 121.376 119.914 0.147 0.000 2.278 91 V HA -0.223 3.897 4.120 -0.000 0.000 0.251 91 V C 2.383 178.497 176.094 0.033 0.000 1.062 91 V CA 1.837 64.208 62.300 0.118 0.000 1.038 91 V CB -0.717 31.166 31.823 0.100 0.000 0.646 91 V HN 0.517 nan 8.190 nan 0.000 0.447 92 I N 0.143 120.709 120.570 -0.007 0.000 2.333 92 I HA -0.107 4.063 4.170 -0.000 0.000 0.246 92 I C 2.683 178.766 176.117 -0.057 0.000 1.106 92 I CA 1.191 62.460 61.300 -0.052 0.000 1.411 92 I CB -0.657 37.295 38.000 -0.080 0.000 1.082 92 I HN 0.260 nan 8.210 nan 0.000 0.420 93 A N 1.825 124.616 122.820 -0.048 0.000 1.940 93 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 93 A C 2.189 179.740 177.584 -0.054 0.000 1.176 93 A CA 1.690 53.693 52.037 -0.058 0.000 0.631 93 A CB -0.972 17.999 19.000 -0.048 0.000 0.814 93 A HN 0.621 nan 8.150 nan 0.000 0.446 94 I N -4.454 116.089 120.570 -0.045 0.000 3.564 94 I HA 0.124 4.294 4.170 -0.000 0.000 0.294 94 I C 1.108 177.206 176.117 -0.032 0.000 1.289 94 I CA 0.530 61.803 61.300 -0.044 0.000 1.325 94 I CB -0.134 37.837 38.000 -0.048 0.000 1.039 94 I HN 0.096 nan 8.210 nan 0.000 0.474 95 R N 1.225 121.703 120.500 -0.036 0.000 2.662 95 R HA 0.468 4.808 4.340 -0.000 0.000 0.396 95 R C -0.253 176.016 176.300 -0.052 0.000 1.096 95 R CA -0.313 55.765 56.100 -0.036 0.000 1.081 95 R CB 0.667 30.950 30.300 -0.029 0.000 1.382 95 R HN 0.315 nan 8.270 nan 0.000 0.580 96 I N 4.068 124.603 120.570 -0.057 0.000 2.322 96 I HA 0.156 4.326 4.170 -0.000 0.000 0.292 96 I C -1.410 174.687 176.117 -0.034 0.000 1.060 96 I CA -1.782 59.479 61.300 -0.065 0.000 1.309 96 I CB 0.323 38.279 38.000 -0.074 0.000 1.415 96 I HN -0.118 nan 8.210 nan 0.000 0.492 97 P HA -0.060 nan 4.420 nan 0.000 0.272 97 P C -0.126 177.179 177.300 0.008 0.000 1.248 97 P CA -0.310 62.780 63.100 -0.017 0.000 0.799 97 P CB 0.596 32.280 31.700 -0.026 0.000 0.997 98 E N -0.088 120.115 120.200 0.005 0.000 2.442 98 E HA -0.147 4.203 4.350 -0.000 0.000 0.262 98 E C -0.212 176.424 176.600 0.060 0.000 1.004 98 E CA -0.180 56.237 56.400 0.027 0.000 0.928 98 E CB 0.076 29.778 29.700 0.004 0.000 0.937 98 E HN 0.399 nan 8.360 nan 0.000 0.446 99 H N 4.196 123.261 119.070 -0.009 0.000 3.160 99 H HA 0.192 4.748 4.556 -0.000 0.000 0.257 99 H C -0.760 174.566 175.328 -0.002 0.000 1.140 99 H CA 0.322 56.370 56.048 0.000 0.000 1.492 99 H CB 0.027 29.793 29.762 0.006 0.000 1.529 99 H HN 0.347 nan 8.280 nan 0.000 0.490 100 K N 2.604 122.824 120.400 -0.299 0.000 2.312 100 K HA 0.232 4.552 4.320 -0.000 0.000 0.236 100 K C 0.456 176.850 176.600 -0.344 0.000 1.079 100 K CA -0.920 55.202 56.287 -0.276 0.000 0.900 100 K CB 1.223 33.644 32.500 -0.131 0.000 1.297 100 K HN 0.480 nan 8.250 nan 0.000 0.498 101 E N -0.380 119.696 120.200 -0.207 0.000 2.489 101 E HA 0.184 4.534 4.350 -0.000 0.000 0.204 101 E C -0.328 176.223 176.600 -0.082 0.000 1.006 101 E CA 0.034 56.345 56.400 -0.148 0.000 0.936 101 E CB 1.325 30.961 29.700 -0.106 0.000 1.002 101 E HN 0.528 nan 8.360 nan 0.000 0.488 102 A N 0.365 123.141 122.820 -0.072 0.000 2.485 102 A HA 0.533 4.853 4.320 -0.000 0.000 0.292 102 A C -0.230 177.328 177.584 -0.043 0.000 1.147 102 A CA 0.115 52.126 52.037 -0.044 0.000 0.750 102 A CB 1.149 20.130 19.000 -0.032 0.000 1.331 102 A HN -0.018 nan 8.150 nan 0.000 0.419 103 D N -0.978 119.404 120.400 -0.031 0.000 2.978 103 D HA -0.150 4.490 4.640 -0.000 0.000 0.205 103 D C 0.493 176.775 176.300 -0.031 0.000 1.093 103 D CA 1.680 55.660 54.000 -0.033 0.000 1.006 103 D CB -1.005 39.767 40.800 -0.046 0.000 1.116 103 D HN 0.524 nan 8.370 nan 0.000 0.419 104 N N 0.278 118.965 118.700 -0.022 0.000 2.575 104 N HA 0.007 4.747 4.740 -0.000 0.000 0.192 104 N C 1.855 177.367 175.510 0.005 0.000 1.200 104 N CA 0.299 53.347 53.050 -0.003 0.000 0.897 104 N CB -0.057 38.438 38.487 0.014 0.000 0.990 104 N HN 0.477 nan 8.380 nan 0.000 0.449 105 L N 0.426 121.644 121.223 -0.009 0.000 2.010 105 L HA -0.243 4.097 4.340 -0.000 0.000 0.219 105 L C 2.502 179.365 176.870 -0.011 0.000 1.077 105 L CA 1.862 56.697 54.840 -0.009 0.000 0.773 105 L CB -1.180 40.868 42.059 -0.018 0.000 0.892 105 L HN 0.210 nan 8.230 nan 0.000 0.436 106 G N -0.383 108.401 108.800 -0.027 0.000 2.666 106 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 106 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 106 G C 1.481 176.369 174.900 -0.019 0.000 1.294 106 G CA 1.371 46.447 45.100 -0.040 0.000 0.811 106 G HN 0.178 nan 8.290 nan 0.000 0.594 107 V N 1.941 121.846 119.914 -0.014 0.000 2.351 107 V HA -0.436 3.684 4.120 -0.000 0.000 0.245 107 V C 3.285 179.421 176.094 0.070 0.000 1.059 107 V CA 3.432 65.736 62.300 0.007 0.000 1.105 107 V CB -1.559 30.304 31.823 0.067 0.000 0.845 107 V HN 0.688 nan 8.190 nan 0.000 0.477 108 A N -0.872 122.035 122.820 0.145 0.000 1.958 108 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 108 A C 2.273 179.925 177.584 0.114 0.000 1.178 108 A CA 2.725 54.871 52.037 0.181 0.000 0.642 108 A CB -0.810 18.241 19.000 0.085 0.000 0.816 108 A HN 0.497 nan 8.150 nan 0.000 0.453 109 V N 0.365 120.301 119.914 0.038 0.000 2.252 109 V HA -0.395 3.725 4.120 -0.000 0.000 0.249 109 V C 2.692 178.780 176.094 -0.011 0.000 1.056 109 V CA 2.412 64.714 62.300 0.002 0.000 1.022 109 V CB -1.168 30.633 31.823 -0.037 0.000 0.641 109 V HN 0.742 nan 8.190 nan 0.000 0.445 110 Q N -1.033 118.735 119.800 -0.054 0.000 2.112 110 Q HA -0.252 4.088 4.340 -0.000 0.000 0.206 110 Q C 2.249 178.197 176.000 -0.087 0.000 0.987 110 Q CA 1.842 57.579 55.803 -0.109 0.000 0.858 110 Q CB -0.504 28.127 28.738 -0.178 0.000 0.905 110 Q HN 0.710 nan 8.270 nan 0.000 0.420 111 H N 0.728 119.790 119.070 -0.013 0.000 2.253 111 H HA -0.078 4.478 4.556 -0.000 0.000 0.296 111 H C 2.282 177.611 175.328 0.001 0.000 1.074 111 H CA 1.734 57.780 56.048 -0.004 0.000 1.263 111 H CB -0.389 29.374 29.762 0.001 0.000 1.363 111 H HN 0.368 nan 8.280 nan 0.000 0.489 112 A N 0.684 123.588 122.820 0.141 0.000 1.940 112 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 112 A C 2.826 180.447 177.584 0.062 0.000 1.176 112 A CA 1.795 53.881 52.037 0.081 0.000 0.631 112 A CB -0.897 18.139 19.000 0.059 0.000 0.814 112 A HN 0.241 nan 8.150 nan 0.000 0.446 113 V N -0.048 119.891 119.914 0.041 0.000 2.720 113 V HA -0.212 3.908 4.120 -0.000 0.000 0.256 113 V C 2.379 178.495 176.094 0.036 0.000 1.082 113 V CA 1.700 64.017 62.300 0.028 0.000 1.101 113 V CB -0.674 31.132 31.823 -0.028 0.000 0.693 113 V HN 0.542 nan 8.190 nan 0.000 0.479 114 L N -0.580 120.663 121.223 0.033 0.000 2.121 114 L HA -0.029 4.311 4.340 -0.000 0.000 0.200 114 L C 2.485 179.389 176.870 0.057 0.000 1.077 114 L CA 1.272 56.134 54.840 0.037 0.000 0.766 114 L CB -0.756 41.318 42.059 0.024 0.000 0.931 114 L HN 0.150 nan 8.230 nan 0.000 0.452 115 K N 0.336 120.778 120.400 0.070 0.000 2.207 115 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 115 K C 1.843 178.474 176.600 0.052 0.000 1.046 115 K CA 1.728 58.053 56.287 0.063 0.000 0.929 115 K CB -0.032 32.506 32.500 0.063 0.000 0.720 115 K HN 0.114 nan 8.250 nan 0.000 0.463 116 V N 1.076 121.024 119.914 0.056 0.000 2.273 116 V HA -0.216 3.904 4.120 -0.000 0.000 0.242 116 V C 2.247 178.374 176.094 0.055 0.000 1.035 116 V CA 1.602 63.935 62.300 0.054 0.000 1.013 116 V CB -0.326 31.537 31.823 0.066 0.000 0.652 116 V HN 0.313 nan 8.190 nan 0.000 0.452 117 I N 0.426 121.041 120.570 0.075 0.000 2.147 117 I HA -0.386 3.784 4.170 -0.000 0.000 0.245 117 I C 2.399 178.550 176.117 0.056 0.000 1.059 117 I CA 2.028 63.380 61.300 0.086 0.000 1.320 117 I CB -0.602 37.452 38.000 0.091 0.000 1.021 117 I HN 0.443 nan 8.210 nan 0.000 0.415 118 D N 0.659 121.089 120.400 0.050 0.000 2.156 118 D HA -0.250 4.390 4.640 -0.000 0.000 0.190 118 D C 1.944 178.265 176.300 0.034 0.000 0.998 118 D CA 1.746 55.775 54.000 0.048 0.000 0.842 118 D CB -0.517 40.311 40.800 0.045 0.000 0.974 118 D HN 0.457 nan 8.370 nan 0.000 0.447 119 E N 0.596 120.807 120.200 0.019 0.000 2.136 119 E HA -0.219 4.131 4.350 -0.000 0.000 0.202 119 E C 2.304 178.882 176.600 -0.036 0.000 1.019 119 E CA 0.590 56.986 56.400 -0.008 0.000 0.819 119 E CB -0.254 29.442 29.700 -0.007 0.000 0.739 119 E HN 0.259 nan 8.360 nan 0.000 0.458 120 L N 1.051 122.256 121.223 -0.030 0.000 1.932 120 L HA -0.277 4.063 4.340 -0.000 0.000 0.217 120 L C 2.657 179.505 176.870 -0.037 0.000 1.077 120 L CA 2.133 56.931 54.840 -0.070 0.000 0.765 120 L CB -0.455 41.553 42.059 -0.084 0.000 0.888 120 L HN 0.212 nan 8.230 nan 0.000 0.433 121 E N -0.191 120.029 120.200 0.034 0.000 2.160 121 E HA -0.302 4.048 4.350 -0.000 0.000 0.195 121 E C 2.194 178.866 176.600 0.119 0.000 0.991 121 E CA 1.621 58.115 56.400 0.157 0.000 0.810 121 E CB -0.612 29.233 29.700 0.242 0.000 0.742 121 E HN 0.622 nan 8.360 nan 0.000 0.466 122 I N 1.201 121.805 120.570 0.057 0.000 2.286 122 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 122 I C 1.899 177.992 176.117 -0.040 0.000 1.115 122 I CA 1.356 62.664 61.300 0.014 0.000 1.392 122 I CB 0.092 38.096 38.000 0.007 0.000 1.065 122 I HN 0.021 nan 8.210 nan 0.000 0.418 123 K N -0.750 119.611 120.400 -0.065 0.000 2.444 123 K HA 0.042 4.362 4.320 -0.000 0.000 0.193 123 K C 1.581 178.124 176.600 -0.095 0.000 1.024 123 K CA 0.536 56.758 56.287 -0.107 0.000 1.077 123 K CB 0.261 32.645 32.500 -0.193 0.000 0.833 123 K HN 0.263 nan 8.250 nan 0.000 0.517 124 T N 1.141 115.651 114.554 -0.074 0.000 2.976 124 T HA 0.129 4.479 4.350 -0.000 0.000 0.257 124 T C 0.594 175.201 174.700 -0.156 0.000 1.051 124 T CA 0.367 62.414 62.100 -0.088 0.000 1.141 124 T CB 0.161 69.036 68.868 0.012 0.000 0.881 124 T HN 0.035 nan 8.240 nan 0.000 0.461 125 L N 1.954 123.070 121.223 -0.179 0.000 2.305 125 L HA 0.498 4.838 4.340 -0.000 0.000 0.281 125 L C 1.292 177.961 176.870 -0.335 0.000 1.085 125 L CA -1.054 53.586 54.840 -0.333 0.000 0.813 125 L CB 0.561 42.411 42.059 -0.348 0.000 1.157 125 L HN 0.148 nan 8.230 nan 0.000 0.436 126 G N 2.170 110.663 108.800 -0.511 0.000 2.647 126 G HA2 0.376 4.336 3.960 -0.000 0.000 0.271 126 G HA3 0.376 4.336 3.960 -0.000 0.000 0.271 126 G C -0.317 174.443 174.900 -0.234 0.000 1.300 126 G CA 0.198 45.079 45.100 -0.364 0.000 0.997 126 G HN 0.794 nan 8.290 nan 0.000 0.533 127 S N -2.078 113.626 115.700 0.007 0.000 2.523 127 S HA 0.395 4.865 4.470 -0.000 0.000 0.335 127 S C -0.271 174.393 174.600 0.106 0.000 0.817 127 S CA -0.253 58.011 58.200 0.106 0.000 0.800 127 S CB -0.050 63.171 63.200 0.035 0.000 1.106 127 S HN 1.725 nan 8.310 nan 0.000 0.490 128 G N 1.511 110.397 108.800 0.143 0.000 2.491 128 G HA2 0.403 4.363 3.960 -0.000 0.000 0.238 128 G HA3 0.403 4.363 3.960 -0.000 0.000 0.238 128 G C 0.085 175.033 174.900 0.080 0.000 1.277 128 G CA -0.603 44.566 45.100 0.115 0.000 0.851 128 G HN 0.838 nan 8.290 nan 0.000 0.573 129 E N 1.413 121.657 120.200 0.072 0.000 2.877 129 E HA -0.086 4.264 4.350 -0.000 0.000 0.230 129 E C 0.947 177.575 176.600 0.047 0.000 1.126 129 E CA 0.351 56.783 56.400 0.053 0.000 0.946 129 E CB 0.409 30.141 29.700 0.053 0.000 0.965 129 E HN 0.513 nan 8.360 nan 0.000 0.529 130 K N 1.136 121.561 120.400 0.042 0.000 2.155 130 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 130 K C 0.558 177.175 176.600 0.029 0.000 1.052 130 K CA 0.814 57.122 56.287 0.036 0.000 0.948 130 K CB 0.006 32.527 32.500 0.036 0.000 0.728 130 K HN 0.636 nan 8.250 nan 0.000 0.448 131 S N -1.268 114.448 115.700 0.026 0.000 3.681 131 S HA -0.131 4.339 4.470 -0.000 0.000 0.473 131 S C 0.315 174.926 174.600 0.019 0.000 0.830 131 S CA 0.388 58.601 58.200 0.022 0.000 1.355 131 S CB -1.891 61.322 63.200 0.021 0.000 0.892 131 S HN 0.573 nan 8.310 nan 0.000 0.649 132 G N 1.270 110.080 108.800 0.018 0.000 4.120 132 G HA2 0.369 4.329 3.960 -0.000 0.000 0.209 132 G HA3 0.369 4.329 3.960 -0.000 0.000 0.209 132 G C 0.101 175.010 174.900 0.015 0.000 1.430 132 G CA 0.448 45.557 45.100 0.016 0.000 0.975 132 G HN 1.943 nan 8.290 nan 0.000 0.525 133 S N 0.942 116.652 115.700 0.016 0.000 2.562 133 S HA 0.480 4.950 4.470 -0.000 0.000 0.281 133 S C 1.357 175.965 174.600 0.014 0.000 1.333 133 S CA 0.525 58.733 58.200 0.014 0.000 1.052 133 S CB 1.690 64.899 63.200 0.015 0.000 0.884 133 S HN 0.879 nan 8.310 nan 0.000 0.506 134 G N 1.672 110.479 108.800 0.013 0.000 2.880 134 G HA2 0.417 4.377 3.960 -0.000 0.000 0.209 134 G HA3 0.417 4.377 3.960 -0.000 0.000 0.209 134 G C 0.623 175.531 174.900 0.013 0.000 1.157 134 G CA -0.020 45.087 45.100 0.012 0.000 0.779 134 G HN 0.978 nan 8.290 nan 0.000 0.539 135 G N -0.145 108.663 108.800 0.014 0.000 2.553 135 G HA2 0.471 4.431 3.960 -0.000 0.000 0.278 135 G HA3 0.471 4.431 3.960 -0.000 0.000 0.278 135 G C 0.313 175.224 174.900 0.019 0.000 1.349 135 G CA 0.065 45.175 45.100 0.016 0.000 1.037 135 G HN 0.513 nan 8.290 nan 0.000 0.508 136 A N 1.492 124.327 122.820 0.024 0.000 2.476 136 A HA 0.455 4.775 4.320 -0.000 0.000 0.275 136 A C -1.342 176.257 177.584 0.024 0.000 1.133 136 A CA -0.828 51.228 52.037 0.031 0.000 0.797 136 A CB -0.629 18.402 19.000 0.051 0.000 1.081 136 A HN 0.524 nan 8.150 nan 0.000 0.510 137 P HA -0.001 nan 4.420 nan 0.000 0.261 137 P C -0.034 177.271 177.300 0.009 0.000 1.173 137 P CA 0.358 63.467 63.100 0.015 0.000 0.760 137 P CB 0.058 31.767 31.700 0.015 0.000 0.783 138 T N 5.609 120.162 114.554 -0.002 0.000 2.902 138 T HA 0.157 4.507 4.350 -0.000 0.000 0.301 138 T C -1.908 172.778 174.700 -0.024 0.000 1.012 138 T CA -0.443 61.645 62.100 -0.020 0.000 1.151 138 T CB -0.603 68.249 68.868 -0.027 0.000 0.946 138 T HN 0.371 nan 8.240 nan 0.000 0.542 139 P HA 0.127 nan 4.420 nan 0.000 0.267 139 P C 1.263 178.542 177.300 -0.035 0.000 1.200 139 P CA -0.253 62.826 63.100 -0.035 0.000 0.772 139 P CB 0.356 32.042 31.700 -0.023 0.000 0.855 140 I N 0.861 121.387 120.570 -0.074 0.000 2.132 140 I HA -0.351 3.819 4.170 -0.000 0.000 0.238 140 I C 1.564 177.691 176.117 0.016 0.000 1.012 140 I CA 1.940 63.203 61.300 -0.063 0.000 1.288 140 I CB -1.535 36.352 38.000 -0.188 0.000 0.997 140 I HN 0.711 nan 8.210 nan 0.000 0.402 141 G N -0.160 108.737 108.800 0.161 0.000 2.645 141 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.246 141 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.246 141 G C 0.450 175.348 174.900 -0.003 0.000 1.322 141 G CA 0.083 45.243 45.100 0.100 0.000 0.898 141 G HN 0.182 nan 8.290 nan 0.000 0.573 142 M N -0.871 118.608 119.600 -0.200 0.000 2.513 142 M HA -0.245 4.235 4.480 -0.000 0.000 0.256 142 M C 2.200 178.514 176.300 0.023 0.000 1.061 142 M CA 2.609 57.793 55.300 -0.194 0.000 1.065 142 M CB -1.613 30.741 32.600 -0.410 0.000 1.279 142 M HN 0.602 nan 8.290 nan 0.000 0.453 143 Y N -0.234 120.078 120.300 0.019 0.000 2.542 143 Y HA 0.114 4.664 4.550 -0.000 0.000 0.326 143 Y C 2.170 178.126 175.900 0.093 0.000 1.218 143 Y CA -0.438 57.689 58.100 0.046 0.000 1.277 143 Y CB -0.822 37.659 38.460 0.034 0.000 1.064 143 Y HN 0.344 nan 8.280 nan 0.000 0.499 144 A N 0.684 123.633 122.820 0.215 0.000 1.865 144 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 144 A C 2.082 179.843 177.584 0.296 0.000 1.191 144 A CA 1.444 53.586 52.037 0.174 0.000 0.623 144 A CB -0.807 18.270 19.000 0.128 0.000 0.826 144 A HN 0.463 nan 8.150 nan 0.000 0.444 145 L N -0.212 121.168 121.223 0.261 0.000 1.978 145 L HA -0.246 4.094 4.340 -0.000 0.000 0.218 145 L C 2.470 179.519 176.870 0.298 0.000 1.075 145 L CA 2.771 57.777 54.840 0.277 0.000 0.767 145 L CB -0.808 41.366 42.059 0.192 0.000 0.890 145 L HN 0.529 nan 8.230 nan 0.000 0.434 146 R N 0.206 120.840 120.500 0.222 0.000 2.171 146 R HA -0.273 4.067 4.340 -0.000 0.000 0.226 146 R C 2.289 178.703 176.300 0.189 0.000 1.113 146 R CA 2.267 58.459 56.100 0.154 0.000 0.887 146 R CB -1.094 29.259 30.300 0.089 0.000 0.830 146 R HN 0.494 nan 8.270 nan 0.000 0.432 147 E N -1.395 118.949 120.200 0.240 0.000 2.279 147 E HA -0.303 4.047 4.350 -0.000 0.000 0.205 147 E C 1.622 178.396 176.600 0.291 0.000 1.028 147 E CA 1.707 58.270 56.400 0.272 0.000 0.830 147 E CB -0.360 29.556 29.700 0.359 0.000 0.736 147 E HN 0.507 nan 8.360 nan 0.000 0.478 148 Y N 0.583 121.030 120.300 0.245 0.000 2.084 148 Y HA -0.199 4.351 4.550 -0.000 0.000 0.279 148 Y C 1.823 177.621 175.900 -0.169 0.000 1.119 148 Y CA 1.962 59.992 58.100 -0.117 0.000 1.101 148 Y CB -0.834 37.717 38.460 0.151 0.000 0.989 148 Y HN 0.010 nan 8.280 nan 0.000 0.484 149 L N -0.391 120.672 121.223 -0.266 0.000 2.021 149 L HA -0.330 4.010 4.340 -0.000 0.000 0.215 149 L C 2.541 179.269 176.870 -0.237 0.000 1.074 149 L CA 1.793 56.427 54.840 -0.343 0.000 0.760 149 L CB -1.129 40.855 42.059 -0.126 0.000 0.889 149 L HN 0.168 nan 8.230 nan 0.000 0.433 150 S N -0.089 115.542 115.700 -0.116 0.000 2.369 150 S HA -0.291 4.179 4.470 -0.000 0.000 0.225 150 S C 2.175 176.707 174.600 -0.113 0.000 1.043 150 S CA 1.642 59.794 58.200 -0.080 0.000 1.074 150 S CB -0.502 62.686 63.200 -0.019 0.000 0.962 150 S HN 0.549 nan 8.310 nan 0.000 0.433 151 A N 1.049 123.783 122.820 -0.143 0.000 1.969 151 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 151 A C 2.098 179.556 177.584 -0.209 0.000 1.169 151 A CA 1.271 53.215 52.037 -0.155 0.000 0.635 151 A CB -0.430 18.469 19.000 -0.168 0.000 0.810 151 A HN 0.404 nan 8.150 nan 0.000 0.445 152 R N 0.274 120.575 120.500 -0.331 0.000 2.057 152 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 152 R C 2.670 178.844 176.300 -0.210 0.000 1.136 152 R CA 1.835 57.735 56.100 -0.334 0.000 0.952 152 R CB -0.330 29.617 30.300 -0.588 0.000 0.848 152 R HN 0.661 nan 8.270 nan 0.000 0.430 153 S N -0.187 115.395 115.700 -0.197 0.000 2.372 153 S HA -0.202 4.268 4.470 -0.000 0.000 0.227 153 S C 1.935 176.480 174.600 -0.092 0.000 1.044 153 S CA 2.068 60.193 58.200 -0.125 0.000 1.050 153 S CB -0.975 62.162 63.200 -0.105 0.000 0.901 153 S HN 0.368 nan 8.310 nan 0.000 0.447 154 T N 2.329 116.829 114.554 -0.090 0.000 2.624 154 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 154 T C 1.879 176.545 174.700 -0.058 0.000 1.041 154 T CA 1.879 63.940 62.100 -0.065 0.000 1.159 154 T CB -0.828 68.003 68.868 -0.061 0.000 0.863 154 T HN 0.353 nan 8.240 nan 0.000 0.434 155 V N 1.214 121.087 119.914 -0.069 0.000 2.626 155 V HA -0.128 3.992 4.120 -0.000 0.000 0.252 155 V C 2.379 178.448 176.094 -0.041 0.000 1.067 155 V CA 1.496 63.764 62.300 -0.053 0.000 1.081 155 V CB -0.670 31.115 31.823 -0.062 0.000 0.686 155 V HN 0.537 nan 8.190 nan 0.000 0.468 156 E N 0.006 120.176 120.200 -0.050 0.000 2.028 156 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 156 E C 2.023 178.606 176.600 -0.028 0.000 0.988 156 E CA 1.364 57.743 56.400 -0.036 0.000 0.799 156 E CB -0.188 29.483 29.700 -0.048 0.000 0.755 156 E HN 0.572 nan 8.360 nan 0.000 0.447 157 D N 1.096 121.476 120.400 -0.034 0.000 2.127 157 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 157 D C 1.806 178.094 176.300 -0.020 0.000 1.000 157 D CA 1.377 55.362 54.000 -0.026 0.000 0.839 157 D CB -0.204 40.579 40.800 -0.028 0.000 0.955 157 D HN 0.115 nan 8.370 nan 0.000 0.446 158 K N 0.154 120.542 120.400 -0.021 0.000 2.113 158 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 158 K C 2.321 178.915 176.600 -0.011 0.000 1.047 158 K CA 0.719 56.997 56.287 -0.016 0.000 0.928 158 K CB -0.128 32.362 32.500 -0.017 0.000 0.716 158 K HN 0.192 nan 8.250 nan 0.000 0.446 159 L N 0.302 121.519 121.223 -0.010 0.000 2.307 159 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 159 L C 2.018 178.886 176.870 -0.003 0.000 1.099 159 L CA 0.363 55.201 54.840 -0.003 0.000 0.816 159 L CB 0.028 42.089 42.059 0.005 0.000 0.952 159 L HN 0.144 nan 8.230 nan 0.000 0.455 160 L N -1.334 119.885 121.223 -0.007 0.000 2.189 160 L HA 0.323 4.662 4.340 -0.000 0.000 0.199 160 L C 0.990 177.856 176.870 -0.008 0.000 1.074 160 L CA 0.650 55.485 54.840 -0.008 0.000 0.783 160 L CB -0.255 41.797 42.059 -0.011 0.000 0.955 160 L HN 0.292 nan 8.230 nan 0.000 0.460 173 G N -0.814 107.984 108.800 -0.003 0.000 2.509 173 G HA2 0.623 4.583 3.960 -0.000 0.000 0.328 173 G HA3 0.623 4.583 3.960 -0.000 0.000 0.328 173 G C 0.050 174.949 174.900 -0.002 0.000 1.194 173 G CA 0.437 45.535 45.100 -0.003 0.000 0.967 173 G HN 1.157 nan 8.290 nan 0.000 0.488 174 S N -1.119 114.579 115.700 -0.002 0.000 2.603 174 S HA 0.213 4.683 4.470 -0.000 0.000 0.268 174 S C 0.765 175.366 174.600 0.001 0.000 1.317 174 S CA -0.398 57.801 58.200 -0.001 0.000 1.012 174 S CB 1.095 64.293 63.200 -0.003 0.000 0.926 174 S HN 0.492 nan 8.310 nan 0.000 0.539 175 Q N 1.457 121.257 119.800 0.001 0.000 2.247 175 Q HA 0.156 4.496 4.340 -0.000 0.000 0.211 175 Q C 0.311 176.313 176.000 0.004 0.000 0.861 175 Q CA 0.007 55.812 55.803 0.003 0.000 0.949 175 Q CB 0.280 29.019 28.738 0.002 0.000 1.115 175 Q HN 0.602 nan 8.270 nan 0.000 0.507 176 S N 3.709 119.410 115.700 0.002 0.000 2.509 176 S HA 0.056 4.526 4.470 -0.000 0.000 0.287 176 S C -1.246 173.356 174.600 0.004 0.000 1.248 176 S CA -1.035 57.166 58.200 0.001 0.000 1.089 176 S CB 0.693 63.892 63.200 -0.002 0.000 0.900 176 S HN 0.072 nan 8.310 nan 0.000 0.496 177 P HA -0.016 nan 4.420 nan 0.000 0.221 177 P C 1.195 178.498 177.300 0.005 0.000 1.150 177 P CA 0.734 63.839 63.100 0.009 0.000 0.800 177 P CB 0.072 31.777 31.700 0.009 0.000 0.787 178 S N 0.195 115.895 115.700 -0.001 0.000 2.395 178 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 178 S C 1.859 176.451 174.600 -0.014 0.000 1.027 178 S CA 0.482 58.677 58.200 -0.008 0.000 0.965 178 S CB -1.113 62.082 63.200 -0.008 0.000 0.812 178 S HN 0.063 nan 8.310 nan 0.000 0.482 179 L N 1.556 122.773 121.223 -0.010 0.000 2.189 179 L HA -0.071 4.269 4.340 -0.000 0.000 0.214 179 L C 1.897 178.759 176.870 -0.013 0.000 1.097 179 L CA 1.336 56.167 54.840 -0.014 0.000 0.764 179 L CB -0.467 41.587 42.059 -0.009 0.000 0.900 179 L HN 0.262 nan 8.230 nan 0.000 0.436 180 L N -1.025 120.197 121.223 -0.001 0.000 2.007 180 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 180 L C 2.209 179.067 176.870 -0.020 0.000 1.073 180 L CA 1.673 56.523 54.840 0.018 0.000 0.744 180 L CB -0.455 41.629 42.059 0.042 0.000 0.898 180 L HN 0.240 nan 8.230 nan 0.000 0.435 181 L N -0.508 120.694 121.223 -0.034 0.000 2.265 181 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 181 L C 2.429 179.228 176.870 -0.119 0.000 1.117 181 L CA 1.286 56.077 54.840 -0.082 0.000 0.782 181 L CB -0.737 41.296 42.059 -0.042 0.000 0.914 181 L HN 0.478 nan 8.230 nan 0.000 0.441 182 E N 0.867 121.017 120.200 -0.083 0.000 2.106 182 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 182 E C 2.236 178.766 176.600 -0.117 0.000 0.984 182 E CA 0.783 57.135 56.400 -0.080 0.000 0.806 182 E CB 0.061 29.730 29.700 -0.051 0.000 0.750 182 E HN 0.339 nan 8.360 nan 0.000 0.458 183 L N 1.552 122.701 121.223 -0.124 0.000 1.970 183 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 183 L C 2.655 179.342 176.870 -0.304 0.000 1.071 183 L CA 2.161 56.922 54.840 -0.132 0.000 0.751 183 L CB -0.517 41.528 42.059 -0.024 0.000 0.889 183 L HN 0.050 nan 8.230 nan 0.000 0.432 184 R N -1.128 118.976 120.500 -0.660 0.000 2.119 184 R HA -0.293 4.047 4.340 -0.000 0.000 0.246 184 R C 2.346 178.376 176.300 -0.451 0.000 1.146 184 R CA 2.076 57.477 56.100 -1.165 0.000 0.962 184 R CB -0.316 29.371 30.300 -1.022 0.000 0.863 184 R HN 0.446 nan 8.270 nan 0.000 0.442 185 Q N 0.702 120.352 119.800 -0.250 0.000 2.020 185 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 185 Q C 2.028 177.994 176.000 -0.056 0.000 0.982 185 Q CA 1.965 57.703 55.803 -0.108 0.000 0.838 185 Q CB -0.227 28.469 28.738 -0.069 0.000 0.899 185 Q HN 0.491 nan 8.270 nan 0.000 0.423 186 I N 0.782 121.311 120.570 -0.070 0.000 2.194 186 I HA -0.324 3.846 4.170 -0.000 0.000 0.246 186 I C 1.667 177.811 176.117 0.045 0.000 1.093 186 I CA 1.447 62.716 61.300 -0.052 0.000 1.355 186 I CB -0.467 37.463 38.000 -0.117 0.000 1.046 186 I HN 0.252 nan 8.210 nan 0.000 0.413 187 D N 1.079 121.521 120.400 0.069 0.000 2.092 187 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 187 D C 2.233 178.565 176.300 0.053 0.000 0.994 187 D CA 1.868 55.947 54.000 0.131 0.000 0.828 187 D CB -0.095 40.807 40.800 0.170 0.000 0.963 187 D HN 0.387 nan 8.370 nan 0.000 0.450 188 A N 0.921 123.761 122.820 0.034 0.000 1.840 188 A HA -0.172 4.148 4.320 -0.000 0.000 0.214 188 A C 1.987 179.502 177.584 -0.115 0.000 1.198 188 A CA 1.833 53.880 52.037 0.018 0.000 0.608 188 A CB -0.847 18.230 19.000 0.128 0.000 0.839 188 A HN 0.067 nan 8.150 nan 0.000 0.443 189 D N -1.284 119.103 120.400 -0.020 0.000 2.191 189 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 189 D C 1.515 177.842 176.300 0.046 0.000 1.007 189 D CA 1.702 55.706 54.000 0.008 0.000 0.865 189 D CB -0.245 40.610 40.800 0.092 0.000 0.929 189 D HN 0.347 nan 8.370 nan 0.000 0.447 190 F N -0.294 119.556 119.950 -0.166 0.000 2.186 190 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 190 F C 2.242 177.873 175.800 -0.282 0.000 1.090 190 F CA 0.736 58.610 58.000 -0.209 0.000 1.307 190 F CB -0.311 38.536 39.000 -0.256 0.000 1.019 190 F HN 0.038 nan 8.300 nan 0.000 0.489 191 M N -0.875 118.631 119.600 -0.156 0.000 2.229 191 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 191 M C 2.291 178.401 176.300 -0.317 0.000 1.063 191 M CA 1.060 56.225 55.300 -0.226 0.000 1.114 191 M CB -1.299 31.204 32.600 -0.162 0.000 1.387 191 M HN 0.241 nan 8.290 nan 0.000 0.420 192 L N 0.736 121.690 121.223 -0.448 0.000 1.976 192 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 192 L C 2.231 178.943 176.870 -0.262 0.000 1.071 192 L CA 2.008 56.618 54.840 -0.383 0.000 0.746 192 L CB -0.830 41.009 42.059 -0.366 0.000 0.890 192 L HN 0.126 nan 8.230 nan 0.000 0.432 193 K N -0.920 119.311 120.400 -0.282 0.000 2.173 193 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 193 K C 1.835 178.188 176.600 -0.413 0.000 1.046 193 K CA 1.742 57.834 56.287 -0.325 0.000 0.929 193 K CB -0.211 32.023 32.500 -0.443 0.000 0.720 193 K HN 0.371 nan 8.250 nan 0.000 0.453 194 V N 1.600 121.244 119.914 -0.450 0.000 2.270 194 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 194 V C 2.206 178.050 176.094 -0.416 0.000 1.043 194 V CA 2.217 64.171 62.300 -0.577 0.000 1.014 194 V CB -0.597 30.974 31.823 -0.420 0.000 0.645 194 V HN 0.508 nan 8.190 nan 0.000 0.447 195 E N 0.655 120.712 120.200 -0.240 0.000 2.106 195 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 195 E C 2.170 178.702 176.600 -0.114 0.000 0.984 195 E CA 1.384 57.703 56.400 -0.134 0.000 0.806 195 E CB -0.542 29.117 29.700 -0.068 0.000 0.750 195 E HN 0.509 nan 8.360 nan 0.000 0.458 196 L N 0.802 121.946 121.223 -0.133 0.000 2.079 196 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 196 L C 2.714 179.555 176.870 -0.049 0.000 1.081 196 L CA 1.301 56.089 54.840 -0.087 0.000 0.752 196 L CB -0.469 41.532 42.059 -0.096 0.000 0.896 196 L HN 0.332 nan 8.230 nan 0.000 0.433 197 A N -0.236 122.513 122.820 -0.118 0.000 1.935 197 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 197 A C 2.421 180.043 177.584 0.063 0.000 1.178 197 A CA 1.553 53.571 52.037 -0.032 0.000 0.640 197 A CB -0.714 18.204 19.000 -0.135 0.000 0.825 197 A HN 0.495 nan 8.150 nan 0.000 0.447 198 T N -2.635 111.922 114.554 0.006 0.000 2.737 198 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 198 T C 1.821 176.555 174.700 0.055 0.000 1.038 198 T CA 2.051 64.200 62.100 0.082 0.000 1.144 198 T CB -1.196 67.700 68.868 0.047 0.000 0.866 198 T HN 0.287 nan 8.240 nan 0.000 0.434 199 T N 0.968 115.537 114.554 0.026 0.000 2.759 199 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 199 T C 1.814 176.545 174.700 0.051 0.000 1.042 199 T CA 1.585 63.695 62.100 0.017 0.000 1.140 199 T CB -0.550 68.309 68.868 -0.015 0.000 0.864 199 T HN 0.491 nan 8.240 nan 0.000 0.455 200 H N 0.917 119.972 119.070 -0.025 0.000 2.307 200 H HA 0.106 4.662 4.556 -0.000 0.000 0.303 200 H C 2.264 177.574 175.328 -0.031 0.000 1.073 200 H CA 0.765 56.798 56.048 -0.025 0.000 1.338 200 H CB -0.596 29.152 29.762 -0.023 0.000 1.389 200 H HN 0.133 nan 8.280 nan 0.000 0.503 201 L N 0.450 121.741 121.223 0.114 0.000 2.021 201 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 201 L C 2.513 179.366 176.870 -0.029 0.000 1.074 201 L CA 1.656 56.491 54.840 -0.009 0.000 0.760 201 L CB -1.370 40.677 42.059 -0.020 0.000 0.889 201 L HN 0.255 nan 8.230 nan 0.000 0.433 202 S N -0.567 115.133 115.700 0.000 0.000 2.377 202 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 202 S C 1.908 176.504 174.600 -0.006 0.000 1.042 202 S CA 2.094 60.284 58.200 -0.017 0.000 1.086 202 S CB -0.660 62.540 63.200 0.001 0.000 0.995 202 S HN 0.502 nan 8.310 nan 0.000 0.428 203 T N 2.347 116.919 114.554 0.031 0.000 2.597 203 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 203 T C 1.846 176.571 174.700 0.043 0.000 1.053 203 T CA 1.944 64.069 62.100 0.042 0.000 1.165 203 T CB -0.480 68.422 68.868 0.056 0.000 0.863 203 T HN 0.153 nan 8.240 nan 0.000 0.427 204 M N 0.932 120.571 119.600 0.065 0.000 2.082 204 M HA -0.114 4.366 4.480 -0.000 0.000 0.258 204 M C 2.275 178.535 176.300 -0.066 0.000 1.071 204 M CA 1.431 56.731 55.300 0.001 0.000 1.103 204 M CB -1.006 31.558 32.600 -0.059 0.000 1.307 204 M HN 0.134 nan 8.290 nan 0.000 0.409 205 V N -0.015 119.808 119.914 -0.153 0.000 2.220 205 V HA -0.397 3.723 4.120 -0.000 0.000 0.250 205 V C 2.293 178.344 176.094 -0.072 0.000 1.056 205 V CA 2.543 64.694 62.300 -0.250 0.000 1.016 205 V CB -0.910 30.703 31.823 -0.350 0.000 0.639 205 V HN 0.469 nan 8.190 nan 0.000 0.446 206 R N 0.003 120.486 120.500 -0.028 0.000 2.140 206 R HA -0.277 4.063 4.340 -0.000 0.000 0.250 206 R C 2.362 178.696 176.300 0.056 0.000 1.150 206 R CA 1.845 57.962 56.100 0.028 0.000 0.966 206 R CB -0.758 29.555 30.300 0.022 0.000 0.869 206 R HN 0.617 nan 8.270 nan 0.000 0.445 207 A N 0.267 123.115 122.820 0.046 0.000 1.858 207 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 207 A C 2.358 180.002 177.584 0.100 0.000 1.190 207 A CA 1.533 53.609 52.037 0.065 0.000 0.617 207 A CB -0.638 18.394 19.000 0.053 0.000 0.827 207 A HN 0.134 nan 8.150 nan 0.000 0.443 208 V N 0.712 120.687 119.914 0.102 0.000 2.252 208 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 208 V C 2.465 178.720 176.094 0.268 0.000 1.056 208 V CA 2.296 64.707 62.300 0.185 0.000 1.022 208 V CB -0.861 31.078 31.823 0.193 0.000 0.641 208 V HN 0.600 nan 8.190 nan 0.000 0.445 209 I N 0.554 121.282 120.570 0.263 0.000 2.113 209 I HA -0.362 3.807 4.170 -0.000 0.000 0.242 209 I C 2.430 178.673 176.117 0.210 0.000 1.064 209 I CA 2.510 63.963 61.300 0.256 0.000 1.320 209 I CB -0.839 37.280 38.000 0.198 0.000 1.028 209 I HN 0.472 nan 8.210 nan 0.000 0.406 210 N N 1.253 120.051 118.700 0.163 0.000 2.018 210 N HA -0.230 4.510 4.740 -0.000 0.000 0.196 210 N C 1.868 177.483 175.510 0.175 0.000 1.043 210 N CA 2.283 55.419 53.050 0.143 0.000 0.856 210 N CB -0.284 38.266 38.487 0.105 0.000 1.042 210 N HN 0.346 nan 8.380 nan 0.000 0.423 211 A N -0.496 122.428 122.820 0.173 0.000 1.892 211 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 211 A C 2.312 180.040 177.584 0.240 0.000 1.188 211 A CA 1.792 53.931 52.037 0.170 0.000 0.631 211 A CB -1.539 17.547 19.000 0.144 0.000 0.822 211 A HN 0.691 nan 8.150 nan 0.000 0.447 212 Y N 0.214 120.601 120.300 0.144 0.000 2.070 212 Y HA -0.186 4.364 4.550 -0.000 0.000 0.279 212 Y C 2.076 178.096 175.900 0.200 0.000 1.134 212 Y CA 1.653 59.851 58.100 0.163 0.000 1.113 212 Y CB -0.273 38.290 38.460 0.172 0.000 0.981 212 Y HN 0.211 nan 8.280 nan 0.000 0.487 213 L N 0.392 121.928 121.223 0.522 0.000 2.263 213 L HA -0.280 4.060 4.340 -0.000 0.000 0.216 213 L C 2.024 179.127 176.870 0.388 0.000 1.111 213 L CA 1.040 56.104 54.840 0.375 0.000 0.773 213 L CB -0.413 41.760 42.059 0.189 0.000 0.906 213 L HN 0.427 nan 8.230 nan 0.000 0.439 214 L N -1.219 120.177 121.223 0.288 0.000 2.416 214 L HA 0.039 4.379 4.340 -0.000 0.000 0.216 214 L C 1.645 178.571 176.870 0.093 0.000 1.098 214 L CA 0.391 55.334 54.840 0.171 0.000 0.840 214 L CB -0.056 42.074 42.059 0.117 0.000 0.981 214 L HN 0.313 nan 8.230 nan 0.000 0.462 215 N N -0.974 117.792 118.700 0.109 0.000 2.193 215 N HA -0.063 4.677 4.740 -0.000 0.000 0.210 215 N C 1.549 176.985 175.510 -0.123 0.000 1.215 215 N CA 0.102 53.130 53.050 -0.038 0.000 0.901 215 N CB 0.224 38.695 38.487 -0.027 0.000 1.060 215 N HN 0.429 nan 8.380 nan 0.000 0.508 216 W N 2.943 124.230 121.300 -0.021 0.000 2.257 216 W HA -0.273 4.387 4.660 -0.000 0.000 0.325 216 W C 1.267 177.742 176.519 -0.072 0.000 1.296 216 W CA 0.899 58.197 57.345 -0.078 0.000 1.297 216 W CB -1.081 28.492 29.460 0.188 0.000 1.131 216 W HN -0.048 nan 8.180 nan 0.000 0.492 217 K N 0.547 120.129 120.400 -1.363 0.000 2.074 217 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 217 K C 2.322 178.615 176.600 -0.510 0.000 1.048 217 K CA 2.248 57.771 56.287 -1.274 0.000 0.926 217 K CB -0.116 31.651 32.500 -1.221 0.000 0.713 217 K HN -0.022 nan 8.250 nan 0.000 0.444 218 K N 0.394 120.574 120.400 -0.366 0.000 2.137 218 K HA 0.011 4.331 4.320 -0.000 0.000 0.202 218 K C 2.107 178.614 176.600 -0.154 0.000 1.052 218 K CA 0.511 56.670 56.287 -0.212 0.000 0.961 218 K CB -0.154 32.247 32.500 -0.166 0.000 0.741 218 K HN 0.174 nan 8.250 nan 0.000 0.452 219 L N 0.976 122.108 121.223 -0.152 0.000 2.051 219 L HA -0.229 4.111 4.340 -0.000 0.000 0.214 219 L C 2.146 178.964 176.870 -0.087 0.000 1.076 219 L CA 1.138 55.901 54.840 -0.130 0.000 0.758 219 L CB -0.270 41.674 42.059 -0.191 0.000 0.890 219 L HN 0.119 nan 8.230 nan 0.000 0.433 220 I N -1.519 119.023 120.570 -0.046 0.000 2.703 220 I HA -0.067 4.103 4.170 -0.000 0.000 0.259 220 I C 0.966 177.062 176.117 -0.036 0.000 1.151 220 I CA 0.759 62.057 61.300 -0.004 0.000 1.470 220 I CB -0.494 37.558 38.000 0.087 0.000 1.112 220 I HN 0.246 nan 8.210 nan 0.000 0.437 221 Q N 2.465 122.219 119.800 -0.077 0.000 2.655 221 Q HA 0.211 4.551 4.340 -0.000 0.000 0.228 221 Q C -1.514 174.428 176.000 -0.096 0.000 1.186 221 Q CA -1.913 53.836 55.803 -0.089 0.000 1.004 221 Q CB 0.986 29.654 28.738 -0.117 0.000 1.242 221 Q HN 0.237 nan 8.270 nan 0.000 0.558 222 P HA -0.184 nan 4.420 nan 0.000 0.218 222 P C -0.267 176.989 177.300 -0.074 0.000 1.146 222 P CA 1.278 64.335 63.100 -0.073 0.000 0.813 222 P CB 0.488 32.152 31.700 -0.061 0.000 0.778 223 R N -2.013 118.437 120.500 -0.084 0.000 2.979 223 R HA 0.487 4.827 4.340 -0.000 0.000 0.245 223 R C -0.517 175.710 176.300 -0.122 0.000 1.104 223 R CA -0.676 55.368 56.100 -0.094 0.000 1.056 223 R CB -0.067 30.185 30.300 -0.080 0.000 1.265 223 R HN -0.107 nan 8.270 nan 0.000 0.470 224 G N 0.320 109.027 108.800 -0.154 0.000 2.476 224 G HA2 0.542 4.502 3.960 -0.000 0.000 0.269 224 G HA3 0.542 4.502 3.960 -0.000 0.000 0.269 224 G C -0.200 174.500 174.900 -0.333 0.000 1.195 224 G CA -0.328 44.632 45.100 -0.234 0.000 0.843 224 G HN 0.759 nan 8.290 nan 0.000 0.545 225 G N 0.397 108.969 108.800 -0.381 0.000 2.824 225 G HA2 0.466 4.426 3.960 -0.000 0.000 0.288 225 G HA3 0.466 4.426 3.960 -0.000 0.000 0.288 225 G C -0.455 174.284 174.900 -0.269 0.000 1.554 225 G CA -0.560 44.337 45.100 -0.339 0.000 1.107 225 G HN 0.782 nan 8.290 nan 0.000 0.566 226 H N 2.046 121.102 119.070 -0.024 0.000 2.490 226 H HA 0.306 4.862 4.556 -0.000 0.000 0.285 226 H C 1.766 177.093 175.328 -0.001 0.000 1.127 226 H CA -1.130 54.911 56.048 -0.011 0.000 0.993 226 H CB -0.093 29.666 29.762 -0.004 0.000 1.653 226 H HN 0.357 nan 8.280 nan 0.000 0.557 227 L N 0.201 121.478 121.223 0.091 0.000 2.171 227 L HA -0.288 4.052 4.340 -0.000 0.000 0.216 227 L C 1.323 178.264 176.870 0.118 0.000 1.084 227 L CA 1.601 56.474 54.840 0.055 0.000 0.771 227 L CB -0.297 41.683 42.059 -0.131 0.000 0.890 227 L HN 0.424 nan 8.230 nan 0.000 0.437 228 D N -0.255 120.199 120.400 0.089 0.000 2.322 228 D HA -0.144 4.496 4.640 -0.000 0.000 0.210 228 D C 2.006 178.361 176.300 0.092 0.000 0.983 228 D CA 1.290 55.342 54.000 0.085 0.000 0.902 228 D CB 0.042 40.877 40.800 0.058 0.000 0.905 228 D HN 0.333 nan 8.370 nan 0.000 0.483 229 V N -0.062 119.912 119.914 0.101 0.000 3.174 229 V HA 0.002 4.122 4.120 -0.000 0.000 0.254 229 V C 2.229 178.370 176.094 0.077 0.000 1.120 229 V CA 0.503 62.841 62.300 0.064 0.000 1.114 229 V CB 0.215 32.047 31.823 0.016 0.000 0.756 229 V HN 0.133 nan 8.190 nan 0.000 0.467 230 L N -2.026 119.292 121.223 0.159 0.000 2.609 230 L HA 0.310 4.650 4.340 -0.000 0.000 0.230 230 L C 0.064 176.968 176.870 0.057 0.000 1.064 230 L CA 0.311 55.223 54.840 0.119 0.000 0.873 230 L CB 0.562 42.729 42.059 0.180 0.000 1.139 230 L HN 0.260 nan 8.230 nan 0.000 0.490 231 Y N -0.195 120.112 120.300 0.012 0.000 2.429 231 Y HA 0.723 5.273 4.550 -0.000 0.000 0.342 231 Y C 0.140 176.044 175.900 0.007 0.000 1.004 231 Y CA -1.103 57.001 58.100 0.008 0.000 1.075 231 Y CB 1.607 40.072 38.460 0.008 0.000 1.214 231 Y HN -0.071 nan 8.280 nan 0.000 0.455 232 R N 0.000 120.581 120.500 0.135 0.000 2.786 232 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 232 R CA 0.000 56.149 56.100 0.082 0.000 0.921 232 R CB 0.000 30.336 30.300 0.059 0.000 0.687 232 R HN 0.000 nan 8.270 nan 0.000 0.535