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_Q 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 1.125 121.622 120.500 -0.005 0.000 2.127 5 R HA -0.195 4.145 4.340 -0.000 0.000 0.228 5 R C 1.962 178.258 176.300 -0.007 0.000 1.125 5 R CA 2.301 58.397 56.100 -0.006 0.000 0.904 5 R CB -0.747 29.549 30.300 -0.006 0.000 0.831 5 R HN 0.751 nan 8.270 nan 0.000 0.431 6 A N 1.204 124.020 122.820 -0.007 0.000 2.023 6 A HA -0.305 4.015 4.320 -0.000 0.000 0.223 6 A C 2.374 179.954 177.584 -0.006 0.000 1.180 6 A CA 2.266 54.298 52.037 -0.007 0.000 0.659 6 A CB -0.965 18.031 19.000 -0.007 0.000 0.817 6 A HN 0.557 nan 8.150 nan 0.000 0.466 7 A N -0.837 121.980 122.820 -0.004 0.000 1.898 7 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 7 A C 2.185 179.767 177.584 -0.004 0.000 1.181 7 A CA 1.334 53.369 52.037 -0.003 0.000 0.620 7 A CB -0.505 18.494 19.000 -0.002 0.000 0.819 7 A HN 0.494 nan 8.150 nan 0.000 0.442 8 L N -0.366 120.853 121.223 -0.006 0.000 1.989 8 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 8 L C 2.551 179.414 176.870 -0.012 0.000 1.071 8 L CA 1.674 56.509 54.840 -0.009 0.000 0.749 8 L CB -0.468 41.584 42.059 -0.011 0.000 0.890 8 L HN 0.427 nan 8.230 nan 0.000 0.431 9 I N -0.724 119.838 120.570 -0.012 0.000 2.118 9 I HA -0.372 3.798 4.170 -0.000 0.000 0.241 9 I C 2.644 178.755 176.117 -0.009 0.000 1.070 9 I CA 1.424 62.716 61.300 -0.014 0.000 1.327 9 I CB -0.362 37.630 38.000 -0.013 0.000 1.034 9 I HN 0.366 nan 8.210 nan 0.000 0.405 10 Q N 1.609 121.407 119.800 -0.004 0.000 2.014 10 Q HA -0.273 4.067 4.340 -0.000 0.000 0.207 10 Q C 1.978 177.982 176.000 0.007 0.000 0.993 10 Q CA 2.053 57.858 55.803 0.002 0.000 0.850 10 Q CB -0.531 28.208 28.738 0.003 0.000 0.916 10 Q HN 0.333 nan 8.270 nan 0.000 0.417 11 N N -0.254 118.449 118.700 0.004 0.000 2.132 11 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 11 N C 1.676 177.193 175.510 0.011 0.000 1.015 11 N CA 1.460 54.515 53.050 0.008 0.000 0.864 11 N CB -0.283 38.205 38.487 0.003 0.000 1.006 11 N HN 0.344 nan 8.380 nan 0.000 0.430 12 L N 0.948 122.168 121.223 -0.004 0.000 2.007 12 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 12 L C 2.436 179.315 176.870 0.015 0.000 1.073 12 L CA 1.001 55.829 54.840 -0.020 0.000 0.744 12 L CB -0.269 41.759 42.059 -0.052 0.000 0.898 12 L HN 0.161 nan 8.230 nan 0.000 0.435 13 R N -0.078 120.432 120.500 0.018 0.000 2.154 13 R HA -0.214 4.126 4.340 -0.000 0.000 0.248 13 R C 1.739 178.084 176.300 0.076 0.000 1.155 13 R CA 1.641 57.768 56.100 0.045 0.000 0.979 13 R CB -0.523 29.793 30.300 0.027 0.000 0.869 13 R HN 0.491 nan 8.270 nan 0.000 0.452 14 D N 0.413 120.849 120.400 0.060 0.000 2.078 14 D HA -0.134 4.506 4.640 -0.000 0.000 0.193 14 D C 2.075 178.429 176.300 0.090 0.000 0.990 14 D CA 2.034 56.070 54.000 0.061 0.000 0.827 14 D CB -0.401 40.423 40.800 0.041 0.000 0.975 14 D HN 0.237 nan 8.370 nan 0.000 0.451 15 S N -0.750 115.028 115.700 0.131 0.000 2.440 15 S HA -0.196 4.274 4.470 -0.000 0.000 0.238 15 S C 0.669 175.438 174.600 0.282 0.000 1.010 15 S CA 0.722 59.040 58.200 0.196 0.000 0.972 15 S CB -0.381 62.969 63.200 0.251 0.000 0.774 15 S HN 0.180 nan 8.310 nan 0.000 0.501 16 Y N 1.890 122.186 120.300 -0.007 0.000 2.837 16 Y HA 0.546 5.096 4.550 -0.000 0.000 0.356 16 Y C 0.586 176.487 175.900 0.002 0.000 1.035 16 Y CA -1.219 56.877 58.100 -0.008 0.000 1.165 16 Y CB 0.556 39.009 38.460 -0.012 0.000 1.147 16 Y HN 0.153 nan 8.280 nan 0.000 0.628 17 T N -0.387 114.203 114.554 0.061 0.000 2.862 17 T HA 0.097 4.447 4.350 -0.000 0.000 0.276 17 T C 1.504 176.238 174.700 0.056 0.000 0.974 17 T CA -0.268 61.865 62.100 0.056 0.000 0.966 17 T CB 1.069 69.957 68.868 0.033 0.000 1.072 17 T HN 0.599 nan 8.240 nan 0.000 0.538 18 E N 0.356 120.602 120.200 0.078 0.000 2.070 18 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 18 E C 2.068 178.739 176.600 0.119 0.000 1.004 18 E CA 2.373 58.843 56.400 0.116 0.000 0.805 18 E CB -0.804 28.960 29.700 0.107 0.000 0.744 18 E HN 0.901 nan 8.360 nan 0.000 0.451 19 T N -1.431 113.165 114.554 0.069 0.000 2.946 19 T HA -0.065 4.285 4.350 -0.000 0.000 0.271 19 T C 2.082 176.783 174.700 0.000 0.000 1.104 19 T CA 1.438 63.588 62.100 0.082 0.000 1.114 19 T CB -0.177 68.710 68.868 0.032 0.000 0.867 19 T HN -0.044 nan 8.240 nan 0.000 0.513 20 S N 2.021 117.700 115.700 -0.036 0.000 2.362 20 S HA -0.056 4.414 4.470 -0.000 0.000 0.221 20 S C 2.571 177.090 174.600 -0.135 0.000 1.032 20 S CA 1.126 59.246 58.200 -0.133 0.000 0.973 20 S CB -0.399 62.676 63.200 -0.209 0.000 0.849 20 S HN 0.851 nan 8.310 nan 0.000 0.465 21 S N 1.643 117.327 115.700 -0.027 0.000 2.395 21 S HA -0.001 4.469 4.470 -0.000 0.000 0.225 21 S C 1.668 176.269 174.600 0.002 0.000 1.027 21 S CA 0.487 58.702 58.200 0.024 0.000 0.965 21 S CB -0.743 62.584 63.200 0.212 0.000 0.812 21 S HN 0.386 nan 8.310 nan 0.000 0.482 22 F N 3.617 123.477 119.950 -0.149 0.000 2.126 22 F HA 0.074 4.601 4.527 -0.000 0.000 0.299 22 F C 2.477 178.050 175.800 -0.378 0.000 1.096 22 F CA 0.421 58.194 58.000 -0.378 0.000 1.255 22 F CB -1.216 37.600 39.000 -0.306 0.000 0.997 22 F HN 0.287 nan 8.300 nan 0.000 0.479 23 A N 0.069 122.654 122.820 -0.392 0.000 1.883 23 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 23 A C 2.398 179.691 177.584 -0.486 0.000 1.186 23 A CA 2.187 53.932 52.037 -0.486 0.000 0.624 23 A CB -1.438 17.367 19.000 -0.324 0.000 0.822 23 A HN 0.254 nan 8.150 nan 0.000 0.444 24 V N 0.616 120.241 119.914 -0.482 0.000 2.324 24 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 24 V C 2.426 177.966 176.094 -0.923 0.000 1.060 24 V CA 1.856 63.732 62.300 -0.708 0.000 1.042 24 V CB -0.728 30.641 31.823 -0.757 0.000 0.650 24 V HN 0.529 nan 8.190 nan 0.000 0.450 25 I N 0.177 120.338 120.570 -0.682 0.000 2.226 25 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 25 I C 2.536 178.494 176.117 -0.265 0.000 1.100 25 I CA 1.659 62.696 61.300 -0.438 0.000 1.374 25 I CB -1.109 36.638 38.000 -0.423 0.000 1.057 25 I HN 0.510 nan 8.210 nan 0.000 0.413 26 E N 0.484 120.439 120.200 -0.408 0.000 2.031 26 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 26 E C 1.984 178.480 176.600 -0.175 0.000 0.994 26 E CA 1.172 57.381 56.400 -0.319 0.000 0.800 26 E CB -0.203 29.213 29.700 -0.473 0.000 0.752 26 E HN 0.289 nan 8.360 nan 0.000 0.447 27 E N 0.427 120.499 120.200 -0.214 0.000 2.209 27 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 27 E C 1.401 178.060 176.600 0.098 0.000 0.993 27 E CA 1.095 57.437 56.400 -0.097 0.000 0.819 27 E CB -0.157 29.452 29.700 -0.152 0.000 0.745 27 E HN 0.331 nan 8.360 nan 0.000 0.477 28 W N 0.056 121.298 121.300 -0.097 0.000 2.443 28 W HA 0.227 4.887 4.660 -0.000 0.000 0.296 28 W C 2.329 178.816 176.519 -0.052 0.000 1.202 28 W CA 0.964 58.270 57.345 -0.064 0.000 1.312 28 W CB -1.196 28.232 29.460 -0.053 0.000 1.120 28 W HN 0.211 nan 8.180 nan 0.000 0.536 29 A N -0.269 122.654 122.820 0.171 0.000 2.066 29 A HA 0.227 4.547 4.320 -0.000 0.000 0.218 29 A C 1.828 179.437 177.584 0.042 0.000 1.157 29 A CA 1.836 53.922 52.037 0.081 0.000 0.670 29 A CB -0.648 18.378 19.000 0.043 0.000 0.804 29 A HN 0.072 nan 8.150 nan 0.000 0.453 30 A N -1.082 121.757 122.820 0.032 0.000 3.469 30 A HA 0.525 4.845 4.320 -0.000 0.000 0.198 30 A C 2.170 179.768 177.584 0.024 0.000 2.008 30 A CA 0.802 52.845 52.037 0.009 0.000 1.746 30 A CB -1.345 17.642 19.000 -0.022 0.000 1.237 30 A HN 0.730 nan 8.150 nan 0.000 0.358 31 G N -0.542 108.268 108.800 0.016 0.000 2.681 31 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.220 31 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.220 31 G C 1.482 176.406 174.900 0.040 0.000 1.210 31 G CA 2.495 47.609 45.100 0.022 0.000 0.783 31 G HN 0.571 nan 8.290 nan 0.000 0.609 32 T N 1.435 116.035 114.554 0.077 0.000 2.594 32 T HA -0.221 4.129 4.350 -0.000 0.000 0.266 32 T C 2.381 177.094 174.700 0.022 0.000 1.070 32 T CA 1.541 63.685 62.100 0.074 0.000 1.166 32 T CB -0.493 68.471 68.868 0.161 0.000 0.862 32 T HN 0.188 nan 8.240 nan 0.000 0.436 33 L N 0.372 121.607 121.223 0.021 0.000 2.043 33 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 33 L C 2.955 179.829 176.870 0.008 0.000 1.075 33 L CA 1.508 56.349 54.840 0.002 0.000 0.752 33 L CB -0.539 41.526 42.059 0.011 0.000 0.891 33 L HN 0.273 nan 8.230 nan 0.000 0.432 34 Q N -0.241 119.567 119.800 0.014 0.000 1.975 34 Q HA -0.270 4.070 4.340 -0.000 0.000 0.205 34 Q C 2.058 178.067 176.000 0.015 0.000 0.990 34 Q CA 1.964 57.775 55.803 0.013 0.000 0.845 34 Q CB -0.303 28.443 28.738 0.012 0.000 0.913 34 Q HN 0.283 nan 8.270 nan 0.000 0.420 35 E N 0.354 120.564 120.200 0.018 0.000 2.086 35 E HA -0.202 4.148 4.350 -0.000 0.000 0.200 35 E C 1.678 178.294 176.600 0.026 0.000 1.012 35 E CA 1.516 57.929 56.400 0.022 0.000 0.812 35 E CB -0.444 29.270 29.700 0.022 0.000 0.743 35 E HN 0.439 nan 8.360 nan 0.000 0.453 36 I N 0.540 121.121 120.570 0.019 0.000 2.068 36 I HA -0.321 3.849 4.170 -0.000 0.000 0.238 36 I C 2.682 178.819 176.117 0.034 0.000 1.046 36 I CA 2.100 63.416 61.300 0.027 0.000 1.306 36 I CB -0.556 37.446 38.000 0.002 0.000 1.023 36 I HN 0.281 nan 8.210 nan 0.000 0.399 37 E N 0.976 121.188 120.200 0.021 0.000 2.204 37 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 37 E C 2.226 178.838 176.600 0.020 0.000 0.990 37 E CA 1.108 57.519 56.400 0.018 0.000 0.821 37 E CB -0.156 29.551 29.700 0.012 0.000 0.750 37 E HN 0.566 nan 8.360 nan 0.000 0.477 38 G N 1.358 110.172 108.800 0.023 0.000 2.421 38 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 38 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 38 G C 1.572 176.489 174.900 0.029 0.000 1.171 38 G CA 0.752 45.867 45.100 0.024 0.000 0.775 38 G HN 0.246 nan 8.290 nan 0.000 0.543 39 I N 1.307 121.902 120.570 0.042 0.000 2.394 39 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 39 I C 3.268 179.401 176.117 0.026 0.000 1.136 39 I CA 0.696 62.026 61.300 0.050 0.000 1.425 39 I CB -0.211 37.850 38.000 0.101 0.000 1.079 39 I HN 0.253 nan 8.210 nan 0.000 0.425 40 A N 1.131 123.965 122.820 0.022 0.000 1.851 40 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 40 A C 2.322 179.910 177.584 0.006 0.000 1.195 40 A CA 1.611 53.649 52.037 0.003 0.000 0.622 40 A CB -0.406 18.598 19.000 0.006 0.000 0.831 40 A HN 0.194 nan 8.150 nan 0.000 0.444 41 K N -0.165 120.242 120.400 0.013 0.000 2.097 41 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 41 K C 2.274 178.884 176.600 0.018 0.000 1.049 41 K CA 1.312 57.608 56.287 0.015 0.000 0.933 41 K CB -0.848 31.660 32.500 0.014 0.000 0.717 41 K HN 0.477 nan 8.250 nan 0.000 0.442 42 A N 1.467 124.298 122.820 0.018 0.000 1.883 42 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 42 A C 2.427 180.023 177.584 0.019 0.000 1.186 42 A CA 2.295 54.345 52.037 0.020 0.000 0.624 42 A CB -0.605 18.409 19.000 0.023 0.000 0.822 42 A HN 0.318 nan 8.150 nan 0.000 0.444 43 A N -0.748 122.076 122.820 0.006 0.000 1.874 43 A HA 0.091 4.411 4.320 -0.000 0.000 0.214 43 A C 2.154 179.761 177.584 0.038 0.000 1.189 43 A CA 1.449 53.482 52.037 -0.007 0.000 0.615 43 A CB -1.019 17.941 19.000 -0.067 0.000 0.830 43 A HN 0.433 nan 8.150 nan 0.000 0.443 44 V N 0.337 120.273 119.914 0.037 0.000 2.439 44 V HA -0.327 3.793 4.120 -0.000 0.000 0.253 44 V C 2.463 178.608 176.094 0.085 0.000 1.074 44 V CA 2.587 64.932 62.300 0.074 0.000 1.076 44 V CB -0.671 31.175 31.823 0.038 0.000 0.664 44 V HN 0.776 nan 8.190 nan 0.000 0.461 45 E N -0.261 119.973 120.200 0.058 0.000 2.057 45 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 45 E C 2.286 178.925 176.600 0.065 0.000 0.969 45 E CA 0.790 57.217 56.400 0.045 0.000 0.812 45 E CB -0.194 29.523 29.700 0.029 0.000 0.777 45 E HN 0.482 nan 8.360 nan 0.000 0.455 46 A N 1.021 123.880 122.820 0.065 0.000 2.042 46 A HA -0.273 4.047 4.320 -0.000 0.000 0.222 46 A C 1.918 179.576 177.584 0.123 0.000 1.167 46 A CA 1.936 54.015 52.037 0.070 0.000 0.649 46 A CB -1.064 17.963 19.000 0.046 0.000 0.809 46 A HN 0.571 nan 8.150 nan 0.000 0.457 47 H N -0.669 118.403 119.070 0.004 0.000 2.256 47 H HA -0.045 4.511 4.556 -0.000 0.000 0.299 47 H C 2.373 177.711 175.328 0.018 0.000 1.071 47 H CA 1.194 57.246 56.048 0.006 0.000 1.280 47 H CB -0.082 29.676 29.762 -0.007 0.000 1.370 47 H HN 0.446 nan 8.280 nan 0.000 0.490 48 A N 0.071 122.883 122.820 -0.015 0.000 1.978 48 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 48 A C 2.406 179.991 177.584 0.002 0.000 1.170 48 A CA 2.003 53.982 52.037 -0.097 0.000 0.636 48 A CB -1.029 17.914 19.000 -0.096 0.000 0.810 48 A HN 0.600 nan 8.150 nan 0.000 0.448 49 T N -0.011 114.570 114.554 0.044 0.000 2.849 49 T HA -0.091 4.259 4.350 -0.000 0.000 0.270 49 T C 1.615 176.364 174.700 0.081 0.000 1.066 49 T CA 1.573 63.705 62.100 0.053 0.000 1.130 49 T CB -0.321 68.580 68.868 0.056 0.000 0.864 49 T HN 0.522 nan 8.240 nan 0.000 0.481 50 I N -0.177 120.464 120.570 0.119 0.000 2.729 50 I HA 0.094 4.264 4.170 -0.000 0.000 0.256 50 I C 2.663 178.874 176.117 0.155 0.000 1.115 50 I CA 0.220 61.625 61.300 0.174 0.000 1.446 50 I CB -0.312 37.813 38.000 0.209 0.000 1.176 50 I HN 0.004 nan 8.210 nan 0.000 0.446 51 R N 1.660 122.221 120.500 0.102 0.000 2.185 51 R HA -0.179 4.161 4.340 -0.000 0.000 0.247 51 R C 0.144 176.472 176.300 0.047 0.000 1.159 51 R CA 1.408 57.537 56.100 0.048 0.000 0.988 51 R CB -0.271 29.998 30.300 -0.052 0.000 0.871 51 R HN 0.265 nan 8.270 nan 0.000 0.458 52 N N 0.534 119.262 118.700 0.047 0.000 3.188 52 N HA 0.102 4.842 4.740 -0.000 0.000 0.279 52 N C -1.650 173.899 175.510 0.065 0.000 1.213 52 N CA 0.048 53.122 53.050 0.040 0.000 1.138 52 N CB 1.149 39.648 38.487 0.021 0.000 1.417 52 N HN 0.099 nan 8.380 nan 0.000 0.526 53 S N -0.547 115.209 115.700 0.092 0.000 2.712 53 S HA 0.307 4.777 4.470 -0.000 0.000 0.279 53 S C -1.544 173.156 174.600 0.167 0.000 1.025 53 S CA -0.702 57.562 58.200 0.107 0.000 0.861 53 S CB 0.376 63.644 63.200 0.113 0.000 1.091 53 S HN 0.128 nan 8.310 nan 0.000 0.457 54 T N 3.390 118.020 114.554 0.127 0.000 2.792 54 T HA 0.581 4.931 4.350 -0.000 0.000 0.280 54 T C -1.377 173.422 174.700 0.166 0.000 0.990 54 T CA -0.164 62.033 62.100 0.162 0.000 0.960 54 T CB 0.462 69.378 68.868 0.080 0.000 0.939 54 T HN 0.415 nan 8.240 nan 0.000 0.439 55 Y N 1.364 121.671 120.300 0.011 0.000 2.301 55 Y HA 0.633 5.183 4.550 -0.000 0.000 0.325 55 Y C 0.984 176.887 175.900 0.005 0.000 1.203 55 Y CA -0.225 57.880 58.100 0.010 0.000 1.255 55 Y CB 1.325 39.791 38.460 0.011 0.000 1.232 55 Y HN 0.852 nan 8.280 nan 0.000 0.501 56 G N 1.209 110.046 108.800 0.062 0.000 2.692 56 G HA2 0.280 4.240 3.960 -0.000 0.000 0.291 56 G HA3 0.280 4.240 3.960 -0.000 0.000 0.291 56 G C 0.122 175.034 174.900 0.020 0.000 1.423 56 G CA -0.978 44.145 45.100 0.037 0.000 0.843 56 G HN 0.596 nan 8.290 nan 0.000 0.486 57 R N -0.232 120.279 120.500 0.019 0.000 2.228 57 R HA -0.293 4.047 4.340 -0.000 0.000 0.264 57 R C 2.448 178.747 176.300 -0.003 0.000 1.179 57 R CA 2.836 58.943 56.100 0.011 0.000 0.998 57 R CB -0.402 29.901 30.300 0.004 0.000 0.885 57 R HN 0.617 nan 8.270 nan 0.000 0.466 58 A N 0.541 123.347 122.820 -0.023 0.000 1.858 58 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 58 A C 1.970 179.525 177.584 -0.050 0.000 1.190 58 A CA 1.620 53.634 52.037 -0.039 0.000 0.617 58 A CB -0.513 18.454 19.000 -0.055 0.000 0.827 58 A HN 0.429 nan 8.150 nan 0.000 0.443 59 Q N -0.376 119.368 119.800 -0.093 0.000 2.449 59 Q HA 0.031 4.371 4.340 -0.000 0.000 0.214 59 Q C 1.604 177.613 176.000 0.015 0.000 0.986 59 Q CA 1.264 57.001 55.803 -0.109 0.000 0.893 59 Q CB -0.551 27.965 28.738 -0.369 0.000 0.940 59 Q HN 0.668 nan 8.270 nan 0.000 0.477 60 A N -0.545 122.292 122.820 0.028 0.000 2.387 60 A HA 0.108 4.428 4.320 -0.000 0.000 0.234 60 A C 1.231 178.816 177.584 0.002 0.000 1.253 60 A CA -0.125 51.930 52.037 0.030 0.000 0.894 60 A CB 0.249 19.270 19.000 0.036 0.000 0.963 60 A HN 0.233 nan 8.150 nan 0.000 0.508 61 E N -0.472 119.725 120.200 -0.005 0.000 2.307 61 E HA 0.107 4.457 4.350 -0.000 0.000 0.195 61 E C 0.329 176.923 176.600 -0.011 0.000 0.975 61 E CA 0.327 56.720 56.400 -0.011 0.000 0.878 61 E CB 0.406 30.099 29.700 -0.013 0.000 0.845 61 E HN 0.383 nan 8.360 nan 0.000 0.488 62 K N 0.670 121.065 120.400 -0.008 0.000 2.427 62 K HA 0.296 4.616 4.320 -0.000 0.000 0.252 62 K C -1.236 175.371 176.600 0.011 0.000 0.931 62 K CA -0.394 55.892 56.287 -0.002 0.000 0.793 62 K CB 2.038 34.536 32.500 -0.003 0.000 1.211 62 K HN -0.188 nan 8.250 nan 0.000 0.426 63 S N 4.532 120.242 115.700 0.015 0.000 2.455 63 S HA 0.155 4.625 4.470 -0.000 0.000 0.278 63 S C -2.396 172.251 174.600 0.078 0.000 1.216 63 S CA -0.881 57.342 58.200 0.038 0.000 1.055 63 S CB 0.515 63.730 63.200 0.025 0.000 0.939 63 S HN 0.422 nan 8.310 nan 0.000 0.494 64 P HA -0.016 nan 4.420 nan 0.000 0.237 64 P C 0.453 177.827 177.300 0.123 0.000 1.149 64 P CA 0.324 63.497 63.100 0.121 0.000 1.254 64 P CB -0.092 31.712 31.700 0.175 0.000 1.382 65 E N 1.873 122.123 120.200 0.085 0.000 2.086 65 E HA -0.322 4.028 4.350 -0.000 0.000 0.200 65 E C 1.792 178.435 176.600 0.071 0.000 1.012 65 E CA 1.248 57.694 56.400 0.076 0.000 0.812 65 E CB -0.211 29.520 29.700 0.052 0.000 0.743 65 E HN 0.551 nan 8.360 nan 0.000 0.453 66 Q N 0.671 120.506 119.800 0.059 0.000 2.133 66 Q HA -0.242 4.098 4.340 -0.000 0.000 0.208 66 Q C 2.245 178.273 176.000 0.047 0.000 0.991 66 Q CA 1.415 57.247 55.803 0.049 0.000 0.867 66 Q CB -0.110 28.655 28.738 0.045 0.000 0.911 66 Q HN 0.335 nan 8.270 nan 0.000 0.417 67 L N 0.060 121.316 121.223 0.055 0.000 1.976 67 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 67 L C 2.552 179.430 176.870 0.013 0.000 1.071 67 L CA 1.127 55.974 54.840 0.011 0.000 0.746 67 L CB -0.707 41.347 42.059 -0.009 0.000 0.890 67 L HN 0.324 nan 8.230 nan 0.000 0.432 68 L N -0.052 121.222 121.223 0.084 0.000 2.034 68 L HA -0.256 4.084 4.340 -0.000 0.000 0.217 68 L C 2.680 179.597 176.870 0.079 0.000 1.077 68 L CA 1.737 56.646 54.840 0.114 0.000 0.769 68 L CB -1.366 40.777 42.059 0.140 0.000 0.890 68 L HN 0.400 nan 8.230 nan 0.000 0.435 69 G N -0.536 108.302 108.800 0.063 0.000 2.446 69 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 69 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 69 G C 1.563 176.495 174.900 0.053 0.000 1.168 69 G CA 1.058 46.191 45.100 0.055 0.000 0.771 69 G HN 0.228 nan 8.290 nan 0.000 0.551 70 V N 1.156 121.093 119.914 0.039 0.000 2.287 70 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 70 V C 2.945 179.071 176.094 0.053 0.000 1.053 70 V CA 1.756 64.075 62.300 0.032 0.000 1.027 70 V CB -0.614 31.208 31.823 -0.002 0.000 0.646 70 V HN 0.357 nan 8.190 nan 0.000 0.447 71 L N -0.537 120.710 121.223 0.040 0.000 2.012 71 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 71 L C 2.684 179.639 176.870 0.142 0.000 1.073 71 L CA 1.888 56.778 54.840 0.083 0.000 0.748 71 L CB -0.741 41.359 42.059 0.069 0.000 0.891 71 L HN 0.346 nan 8.230 nan 0.000 0.431 72 Q N 0.739 120.603 119.800 0.105 0.000 2.014 72 Q HA -0.241 4.098 4.340 -0.000 0.000 0.207 72 Q C 2.264 178.313 176.000 0.082 0.000 0.993 72 Q CA 1.933 57.789 55.803 0.089 0.000 0.850 72 Q CB -0.200 28.580 28.738 0.070 0.000 0.916 72 Q HN 0.237 nan 8.270 nan 0.000 0.417 73 R N -1.253 119.296 120.500 0.082 0.000 2.119 73 R HA -0.228 4.112 4.340 -0.000 0.000 0.246 73 R C 2.283 178.634 176.300 0.086 0.000 1.146 73 R CA 1.681 57.826 56.100 0.075 0.000 0.962 73 R CB -0.697 29.647 30.300 0.073 0.000 0.863 73 R HN 0.388 nan 8.270 nan 0.000 0.442 74 Y N 1.674 121.975 120.300 0.002 0.000 2.070 74 Y HA -0.316 4.234 4.550 -0.000 0.000 0.279 74 Y C 2.614 178.516 175.900 0.003 0.000 1.134 74 Y CA 1.902 59.995 58.100 -0.012 0.000 1.113 74 Y CB -0.671 37.765 38.460 -0.040 0.000 0.981 74 Y HN 0.074 nan 8.280 nan 0.000 0.487 75 Q N 0.132 119.906 119.800 -0.042 0.000 2.047 75 Q HA -0.300 4.040 4.340 -0.000 0.000 0.211 75 Q C 1.930 177.873 176.000 -0.095 0.000 1.005 75 Q CA 2.479 58.222 55.803 -0.100 0.000 0.866 75 Q CB -0.398 28.359 28.738 0.030 0.000 0.938 75 Q HN 0.575 nan 8.270 nan 0.000 0.414 76 D N 0.513 120.905 120.400 -0.012 0.000 2.106 76 D HA -0.217 4.423 4.640 -0.000 0.000 0.191 76 D C 2.043 178.373 176.300 0.050 0.000 0.997 76 D CA 1.259 55.297 54.000 0.064 0.000 0.834 76 D CB -0.441 40.399 40.800 0.068 0.000 0.956 76 D HN 0.326 nan 8.370 nan 0.000 0.448 77 L N 0.791 121.988 121.223 -0.043 0.000 1.997 77 L HA -0.271 4.069 4.340 -0.000 0.000 0.216 77 L C 2.589 179.388 176.870 -0.119 0.000 1.074 77 L CA 1.597 56.394 54.840 -0.073 0.000 0.763 77 L CB -0.236 41.767 42.059 -0.093 0.000 0.890 77 L HN 0.131 nan 8.230 nan 0.000 0.434 78 C N -0.824 118.324 119.300 -0.253 0.000 2.413 78 C HA -0.249 4.211 4.460 -0.000 0.000 0.278 78 C C 2.617 177.583 174.990 -0.040 0.000 1.224 78 C CA 1.154 60.037 59.018 -0.225 0.000 1.732 78 C CB -1.445 26.066 27.740 -0.382 0.000 2.050 78 C HN 0.781 nan 8.230 nan 0.000 0.463 79 H N 2.204 121.220 119.070 -0.090 0.000 2.272 79 H HA -0.174 4.382 4.556 -0.000 0.000 0.289 79 H C 1.951 177.334 175.328 0.090 0.000 1.100 79 H CA 2.565 58.613 56.048 0.001 0.000 1.209 79 H CB -0.705 29.049 29.762 -0.012 0.000 1.348 79 H HN 0.488 nan 8.280 nan 0.000 0.481 80 N N 0.060 118.611 118.700 -0.248 0.000 2.013 80 N HA -0.152 4.588 4.740 -0.000 0.000 0.195 80 N C 2.251 177.737 175.510 -0.041 0.000 1.051 80 N CA 1.886 54.793 53.050 -0.237 0.000 0.851 80 N CB -0.690 37.753 38.487 -0.074 0.000 1.044 80 N HN 0.291 nan 8.380 nan 0.000 0.422 81 V N 1.367 121.300 119.914 0.033 0.000 2.370 81 V HA -0.277 3.843 4.120 -0.000 0.000 0.252 81 V C 2.139 178.325 176.094 0.154 0.000 1.068 81 V CA 1.649 64.021 62.300 0.120 0.000 1.061 81 V CB -0.857 30.926 31.823 -0.067 0.000 0.656 81 V HN 0.290 nan 8.190 nan 0.000 0.455 82 Y N 0.541 120.832 120.300 -0.015 0.000 2.089 82 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 82 Y C 2.669 178.592 175.900 0.038 0.000 1.139 82 Y CA 1.917 60.020 58.100 0.006 0.000 1.123 82 Y CB -0.858 37.590 38.460 -0.021 0.000 0.980 82 Y HN 0.257 nan 8.280 nan 0.000 0.493 83 C N 0.816 120.108 119.300 -0.014 0.000 2.393 83 C HA -0.279 4.181 4.460 -0.000 0.000 0.276 83 C C 2.612 177.548 174.990 -0.090 0.000 1.215 83 C CA 1.592 60.560 59.018 -0.083 0.000 1.743 83 C CB -1.422 26.286 27.740 -0.054 0.000 2.044 83 C HN 0.647 nan 8.230 nan 0.000 0.464 84 Q N 0.912 120.705 119.800 -0.012 0.000 2.152 84 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 84 Q C 2.471 178.478 176.000 0.011 0.000 0.985 84 Q CA 1.918 57.715 55.803 -0.010 0.000 0.863 84 Q CB -0.408 28.412 28.738 0.136 0.000 0.904 84 Q HN 0.795 nan 8.270 nan 0.000 0.422 85 A N 1.395 124.314 122.820 0.164 0.000 1.845 85 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 85 A C 1.990 179.554 177.584 -0.034 0.000 1.195 85 A CA 1.283 53.429 52.037 0.183 0.000 0.616 85 A CB -0.433 18.624 19.000 0.095 0.000 0.832 85 A HN 0.181 nan 8.150 nan 0.000 0.443 86 E N -0.127 119.946 120.200 -0.212 0.000 2.169 86 E HA -0.198 4.152 4.350 -0.000 0.000 0.202 86 E C 2.123 178.709 176.600 -0.023 0.000 1.016 86 E CA 1.828 58.123 56.400 -0.175 0.000 0.817 86 E CB -1.017 28.542 29.700 -0.235 0.000 0.736 86 E HN 0.643 nan 8.360 nan 0.000 0.462 87 T N 1.766 116.311 114.554 -0.015 0.000 2.580 87 T HA -0.169 4.181 4.350 -0.000 0.000 0.265 87 T C 2.119 176.854 174.700 0.059 0.000 1.063 87 T CA 1.715 63.835 62.100 0.033 0.000 1.170 87 T CB -0.417 68.385 68.868 -0.110 0.000 0.863 87 T HN 0.185 nan 8.240 nan 0.000 0.418 88 I N 0.853 121.422 120.570 -0.001 0.000 2.315 88 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 88 I C 2.744 178.888 176.117 0.044 0.000 1.125 88 I CA 1.419 62.743 61.300 0.040 0.000 1.392 88 I CB -0.551 37.487 38.000 0.063 0.000 1.065 88 I HN 0.212 nan 8.210 nan 0.000 0.424 89 R N 0.615 121.135 120.500 0.033 0.000 2.096 89 R HA -0.149 4.191 4.340 -0.000 0.000 0.229 89 R C 2.403 178.714 176.300 0.019 0.000 1.134 89 R CA 2.312 58.421 56.100 0.015 0.000 0.917 89 R CB -1.086 29.212 30.300 -0.004 0.000 0.832 89 R HN 0.321 nan 8.270 nan 0.000 0.430 90 T N 1.280 115.861 114.554 0.046 0.000 2.624 90 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 90 T C 2.087 176.826 174.700 0.065 0.000 1.041 90 T CA 1.877 63.994 62.100 0.028 0.000 1.159 90 T CB -0.528 68.353 68.868 0.022 0.000 0.863 90 T HN 0.023 nan 8.240 nan 0.000 0.434 91 V N 1.447 121.453 119.914 0.152 0.000 2.278 91 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 91 V C 2.397 178.511 176.094 0.034 0.000 1.062 91 V CA 1.895 64.268 62.300 0.121 0.000 1.038 91 V CB -0.747 31.136 31.823 0.100 0.000 0.646 91 V HN 0.515 nan 8.190 nan 0.000 0.447 92 I N 0.151 120.717 120.570 -0.007 0.000 2.286 92 I HA -0.126 4.043 4.170 -0.000 0.000 0.245 92 I C 2.696 178.779 176.117 -0.057 0.000 1.104 92 I CA 1.231 62.500 61.300 -0.052 0.000 1.397 92 I CB -0.674 37.278 38.000 -0.079 0.000 1.072 92 I HN 0.272 nan 8.210 nan 0.000 0.417 93 A N 1.848 124.639 122.820 -0.048 0.000 1.940 93 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 93 A C 2.196 179.747 177.584 -0.055 0.000 1.176 93 A CA 1.743 53.745 52.037 -0.058 0.000 0.631 93 A CB -0.987 17.983 19.000 -0.049 0.000 0.814 93 A HN 0.624 nan 8.150 nan 0.000 0.446 94 I N -4.423 116.120 120.570 -0.046 0.000 3.444 94 I HA 0.112 4.282 4.170 -0.000 0.000 0.287 94 I C 1.104 177.202 176.117 -0.032 0.000 1.302 94 I CA 0.575 61.848 61.300 -0.044 0.000 1.368 94 I CB -0.137 37.835 38.000 -0.048 0.000 1.048 94 I HN 0.096 nan 8.210 nan 0.000 0.487 95 R N 1.237 121.715 120.500 -0.037 0.000 2.662 95 R HA 0.470 4.810 4.340 -0.000 0.000 0.396 95 R C -0.292 175.976 176.300 -0.052 0.000 1.096 95 R CA -0.313 55.765 56.100 -0.037 0.000 1.081 95 R CB 0.653 30.936 30.300 -0.030 0.000 1.382 95 R HN 0.316 nan 8.270 nan 0.000 0.580 96 I N 3.990 124.526 120.570 -0.057 0.000 2.322 96 I HA 0.165 4.335 4.170 -0.000 0.000 0.292 96 I C -1.414 174.683 176.117 -0.033 0.000 1.060 96 I CA -1.809 59.452 61.300 -0.064 0.000 1.309 96 I CB 0.363 38.318 38.000 -0.074 0.000 1.415 96 I HN -0.114 nan 8.210 nan 0.000 0.492 97 P HA -0.059 nan 4.420 nan 0.000 0.272 97 P C -0.125 177.180 177.300 0.009 0.000 1.248 97 P CA -0.311 62.779 63.100 -0.017 0.000 0.799 97 P CB 0.598 32.283 31.700 -0.026 0.000 0.997 98 E N -0.065 120.138 120.200 0.005 0.000 2.442 98 E HA -0.151 4.199 4.350 -0.000 0.000 0.262 98 E C -0.210 176.426 176.600 0.062 0.000 1.004 98 E CA -0.167 56.249 56.400 0.028 0.000 0.928 98 E CB 0.077 29.779 29.700 0.004 0.000 0.937 98 E HN 0.400 nan 8.360 nan 0.000 0.446 99 H N 4.144 123.209 119.070 -0.008 0.000 3.160 99 H HA 0.195 4.751 4.556 -0.000 0.000 0.257 99 H C -0.753 174.573 175.328 -0.002 0.000 1.140 99 H CA 0.325 56.373 56.048 0.001 0.000 1.492 99 H CB 0.047 29.813 29.762 0.006 0.000 1.529 99 H HN 0.354 nan 8.280 nan 0.000 0.490 100 K N 2.603 122.826 120.400 -0.296 0.000 2.312 100 K HA 0.239 4.559 4.320 -0.000 0.000 0.236 100 K C 0.441 176.836 176.600 -0.342 0.000 1.079 100 K CA -0.915 55.209 56.287 -0.272 0.000 0.900 100 K CB 1.202 33.624 32.500 -0.130 0.000 1.297 100 K HN 0.476 nan 8.250 nan 0.000 0.498 101 E N -0.405 119.672 120.200 -0.205 0.000 2.489 101 E HA 0.194 4.544 4.350 -0.000 0.000 0.204 101 E C -0.363 176.188 176.600 -0.083 0.000 1.006 101 E CA 0.022 56.333 56.400 -0.149 0.000 0.936 101 E CB 1.381 31.015 29.700 -0.109 0.000 1.002 101 E HN 0.527 nan 8.360 nan 0.000 0.488 102 A N 0.364 123.141 122.820 -0.073 0.000 2.486 102 A HA 0.536 4.856 4.320 -0.000 0.000 0.289 102 A C -0.234 177.324 177.584 -0.043 0.000 1.176 102 A CA 0.118 52.128 52.037 -0.045 0.000 0.757 102 A CB 1.145 20.126 19.000 -0.032 0.000 1.337 102 A HN -0.019 nan 8.150 nan 0.000 0.423 103 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 0.500 176.782 176.300 -0.031 0.000 1.093 103 D CA 1.675 55.655 54.000 -0.033 0.000 1.006 103 D CB -1.002 39.770 40.800 -0.046 0.000 1.116 103 D HN 0.524 nan 8.370 nan 0.000 0.419 104 N N 0.275 118.961 118.700 -0.022 0.000 2.575 104 N HA 0.003 4.743 4.740 -0.000 0.000 0.192 104 N C 1.858 177.370 175.510 0.004 0.000 1.200 104 N CA 0.305 53.353 53.050 -0.003 0.000 0.897 104 N CB -0.056 38.438 38.487 0.013 0.000 0.990 104 N HN 0.477 nan 8.380 nan 0.000 0.449 105 L N 0.446 121.663 121.223 -0.009 0.000 1.991 105 L HA -0.245 4.095 4.340 -0.000 0.000 0.221 105 L C 2.509 179.372 176.870 -0.011 0.000 1.079 105 L CA 1.874 56.708 54.840 -0.010 0.000 0.778 105 L CB -1.195 40.853 42.059 -0.019 0.000 0.893 105 L HN 0.210 nan 8.230 nan 0.000 0.437 106 G N -0.388 108.396 108.800 -0.027 0.000 2.666 106 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 106 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 106 G C 1.482 176.371 174.900 -0.019 0.000 1.294 106 G CA 1.400 46.476 45.100 -0.040 0.000 0.811 106 G HN 0.183 nan 8.290 nan 0.000 0.594 107 V N 1.940 121.847 119.914 -0.012 0.000 2.351 107 V HA -0.435 3.685 4.120 -0.000 0.000 0.245 107 V C 3.287 179.427 176.094 0.076 0.000 1.059 107 V CA 3.430 65.736 62.300 0.011 0.000 1.105 107 V CB -1.560 30.305 31.823 0.070 0.000 0.845 107 V HN 0.688 nan 8.190 nan 0.000 0.477 108 A N -0.861 122.049 122.820 0.149 0.000 1.958 108 A HA -0.234 4.086 4.320 -0.000 0.000 0.221 108 A C 2.277 179.930 177.584 0.115 0.000 1.178 108 A CA 2.733 54.880 52.037 0.183 0.000 0.642 108 A CB -0.818 18.233 19.000 0.084 0.000 0.816 108 A HN 0.495 nan 8.150 nan 0.000 0.453 109 V N 0.344 120.281 119.914 0.038 0.000 2.252 109 V HA -0.392 3.728 4.120 -0.000 0.000 0.249 109 V C 2.690 178.778 176.094 -0.010 0.000 1.056 109 V CA 2.407 64.708 62.300 0.003 0.000 1.022 109 V CB -1.154 30.646 31.823 -0.038 0.000 0.641 109 V HN 0.736 nan 8.190 nan 0.000 0.445 110 Q N -1.049 118.720 119.800 -0.053 0.000 2.096 110 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 110 Q C 2.253 178.202 176.000 -0.086 0.000 0.982 110 Q CA 1.815 57.553 55.803 -0.107 0.000 0.850 110 Q CB -0.491 28.142 28.738 -0.176 0.000 0.901 110 Q HN 0.710 nan 8.270 nan 0.000 0.422 111 H N 0.705 119.768 119.070 -0.013 0.000 2.267 111 H HA -0.080 4.476 4.556 -0.000 0.000 0.297 111 H C 2.269 177.598 175.328 0.002 0.000 1.080 111 H CA 1.734 57.780 56.048 -0.003 0.000 1.278 111 H CB -0.353 29.409 29.762 0.001 0.000 1.365 111 H HN 0.366 nan 8.280 nan 0.000 0.489 112 A N 0.667 123.572 122.820 0.141 0.000 1.940 112 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 112 A C 2.831 180.453 177.584 0.063 0.000 1.176 112 A CA 1.750 53.836 52.037 0.082 0.000 0.631 112 A CB -0.879 18.157 19.000 0.060 0.000 0.814 112 A HN 0.238 nan 8.150 nan 0.000 0.446 113 V N -0.028 119.912 119.914 0.043 0.000 2.594 113 V HA -0.216 3.904 4.120 -0.000 0.000 0.253 113 V C 2.397 178.515 176.094 0.038 0.000 1.069 113 V CA 1.721 64.039 62.300 0.031 0.000 1.082 113 V CB -0.672 31.137 31.823 -0.024 0.000 0.680 113 V HN 0.543 nan 8.190 nan 0.000 0.469 114 L N -0.576 120.668 121.223 0.034 0.000 2.071 114 L HA -0.038 4.302 4.340 -0.000 0.000 0.201 114 L C 2.492 179.396 176.870 0.058 0.000 1.076 114 L CA 1.312 56.175 54.840 0.038 0.000 0.755 114 L CB -0.756 41.317 42.059 0.023 0.000 0.915 114 L HN 0.155 nan 8.230 nan 0.000 0.445 115 K N 0.314 120.757 120.400 0.072 0.000 2.207 115 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 115 K C 1.847 178.479 176.600 0.053 0.000 1.046 115 K CA 1.728 58.054 56.287 0.064 0.000 0.929 115 K CB -0.036 32.503 32.500 0.065 0.000 0.720 115 K HN 0.112 nan 8.250 nan 0.000 0.463 116 V N 1.097 121.046 119.914 0.058 0.000 2.273 116 V HA -0.222 3.898 4.120 -0.000 0.000 0.242 116 V C 2.252 178.380 176.094 0.057 0.000 1.035 116 V CA 1.642 63.976 62.300 0.056 0.000 1.013 116 V CB -0.333 31.532 31.823 0.069 0.000 0.652 116 V HN 0.315 nan 8.190 nan 0.000 0.452 117 I N 0.409 121.025 120.570 0.077 0.000 2.147 117 I HA -0.390 3.780 4.170 -0.000 0.000 0.245 117 I C 2.405 178.556 176.117 0.058 0.000 1.059 117 I CA 2.046 63.400 61.300 0.089 0.000 1.320 117 I CB -0.605 37.451 38.000 0.094 0.000 1.021 117 I HN 0.444 nan 8.210 nan 0.000 0.415 118 D N 0.642 121.073 120.400 0.052 0.000 2.156 118 D HA -0.251 4.389 4.640 -0.000 0.000 0.190 118 D C 1.945 178.266 176.300 0.035 0.000 0.998 118 D CA 1.749 55.779 54.000 0.049 0.000 0.842 118 D CB -0.522 40.306 40.800 0.047 0.000 0.974 118 D HN 0.456 nan 8.370 nan 0.000 0.447 119 E N 0.575 120.787 120.200 0.020 0.000 2.108 119 E HA -0.221 4.129 4.350 -0.000 0.000 0.203 119 E C 2.305 178.884 176.600 -0.035 0.000 1.022 119 E CA 0.612 57.007 56.400 -0.007 0.000 0.823 119 E CB -0.260 29.436 29.700 -0.006 0.000 0.744 119 E HN 0.259 nan 8.360 nan 0.000 0.456 120 L N 1.031 122.236 121.223 -0.029 0.000 1.932 120 L HA -0.274 4.065 4.340 -0.000 0.000 0.217 120 L C 2.662 179.510 176.870 -0.037 0.000 1.077 120 L CA 2.127 56.925 54.840 -0.069 0.000 0.765 120 L CB -0.458 41.551 42.059 -0.082 0.000 0.888 120 L HN 0.212 nan 8.230 nan 0.000 0.433 121 E N -0.195 120.027 120.200 0.036 0.000 2.160 121 E HA -0.302 4.048 4.350 -0.000 0.000 0.195 121 E C 2.188 178.859 176.600 0.118 0.000 0.991 121 E CA 1.619 58.116 56.400 0.161 0.000 0.810 121 E CB -0.610 29.246 29.700 0.260 0.000 0.742 121 E HN 0.621 nan 8.360 nan 0.000 0.466 122 I N 1.208 121.811 120.570 0.056 0.000 2.286 122 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 122 I C 1.887 177.977 176.117 -0.044 0.000 1.115 122 I CA 1.355 62.661 61.300 0.011 0.000 1.392 122 I CB 0.092 38.096 38.000 0.006 0.000 1.065 122 I HN 0.020 nan 8.210 nan 0.000 0.418 123 K N -0.745 119.615 120.400 -0.067 0.000 2.444 123 K HA 0.046 4.366 4.320 -0.000 0.000 0.193 123 K C 1.545 178.087 176.600 -0.097 0.000 1.024 123 K CA 0.508 56.730 56.287 -0.109 0.000 1.077 123 K CB 0.269 32.652 32.500 -0.195 0.000 0.833 123 K HN 0.261 nan 8.250 nan 0.000 0.517 124 T N 1.076 115.583 114.554 -0.078 0.000 3.010 124 T HA 0.140 4.490 4.350 -0.000 0.000 0.252 124 T C 0.572 175.175 174.700 -0.162 0.000 1.047 124 T CA 0.329 62.373 62.100 -0.094 0.000 1.140 124 T CB 0.180 69.050 68.868 0.004 0.000 0.885 124 T HN 0.032 nan 8.240 nan 0.000 0.464 125 L N 1.944 123.055 121.223 -0.186 0.000 2.305 125 L HA 0.512 4.852 4.340 -0.000 0.000 0.281 125 L C 1.285 177.953 176.870 -0.336 0.000 1.085 125 L CA -1.068 53.569 54.840 -0.338 0.000 0.813 125 L CB 0.611 42.456 42.059 -0.357 0.000 1.157 125 L HN 0.145 nan 8.230 nan 0.000 0.436 126 G N 2.160 110.654 108.800 -0.510 0.000 2.647 126 G HA2 0.377 4.337 3.960 -0.000 0.000 0.271 126 G HA3 0.377 4.337 3.960 -0.000 0.000 0.271 126 G C -0.319 174.442 174.900 -0.233 0.000 1.300 126 G CA 0.205 45.088 45.100 -0.362 0.000 0.997 126 G HN 0.796 nan 8.290 nan 0.000 0.533 127 S N -2.124 113.579 115.700 0.005 0.000 2.585 127 S HA 0.391 4.861 4.470 -0.000 0.000 0.335 127 S C -0.268 174.396 174.600 0.105 0.000 0.747 127 S CA -0.256 58.006 58.200 0.103 0.000 0.747 127 S CB -0.086 63.134 63.200 0.034 0.000 1.052 127 S HN 1.730 nan 8.310 nan 0.000 0.522 128 G N 1.495 110.380 108.800 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 0.084 175.032 174.900 0.080 0.000 1.277 128 G CA -0.607 44.563 45.100 0.116 0.000 0.851 128 G HN 0.837 nan 8.290 nan 0.000 0.573 129 E N 1.380 121.624 120.200 0.073 0.000 2.877 129 E HA -0.083 4.267 4.350 -0.000 0.000 0.230 129 E C 0.953 177.581 176.600 0.047 0.000 1.126 129 E CA 0.339 56.771 56.400 0.054 0.000 0.946 129 E CB 0.405 30.138 29.700 0.054 0.000 0.965 129 E HN 0.511 nan 8.360 nan 0.000 0.529 130 K N 1.129 121.554 120.400 0.042 0.000 2.155 130 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 130 K C 0.572 177.189 176.600 0.029 0.000 1.052 130 K CA 0.818 57.127 56.287 0.037 0.000 0.948 130 K CB -0.004 32.517 32.500 0.036 0.000 0.728 130 K HN 0.633 nan 8.250 nan 0.000 0.448 131 S N -1.253 114.462 115.700 0.026 0.000 3.681 131 S HA -0.133 4.337 4.470 -0.000 0.000 0.473 131 S C 0.318 174.929 174.600 0.019 0.000 0.830 131 S CA 0.393 58.606 58.200 0.022 0.000 1.355 131 S CB -1.894 61.319 63.200 0.021 0.000 0.892 131 S HN 0.575 nan 8.310 nan 0.000 0.649 132 G N 1.253 110.064 108.800 0.018 0.000 4.120 132 G HA2 0.372 4.332 3.960 -0.000 0.000 0.209 132 G HA3 0.372 4.332 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 0.445 45.554 45.100 0.016 0.000 0.975 132 G HN 1.936 nan 8.290 nan 0.000 0.525 133 S N 0.949 116.658 115.700 0.016 0.000 2.562 133 S HA 0.479 4.949 4.470 -0.000 0.000 0.281 133 S C 1.358 175.966 174.600 0.014 0.000 1.333 133 S CA 0.522 58.730 58.200 0.015 0.000 1.052 133 S CB 1.688 64.897 63.200 0.015 0.000 0.884 133 S HN 0.872 nan 8.310 nan 0.000 0.506 134 G N 1.699 110.507 108.800 0.013 0.000 2.880 134 G HA2 0.415 4.375 3.960 -0.000 0.000 0.209 134 G HA3 0.415 4.375 3.960 -0.000 0.000 0.209 134 G C 0.627 175.535 174.900 0.013 0.000 1.157 134 G CA -0.017 45.091 45.100 0.012 0.000 0.779 134 G HN 0.977 nan 8.290 nan 0.000 0.539 135 G N -0.125 108.683 108.800 0.014 0.000 2.553 135 G HA2 0.468 4.428 3.960 -0.000 0.000 0.278 135 G HA3 0.468 4.428 3.960 -0.000 0.000 0.278 135 G C 0.314 175.225 174.900 0.019 0.000 1.349 135 G CA 0.069 45.179 45.100 0.016 0.000 1.037 135 G HN 0.514 nan 8.290 nan 0.000 0.508 136 A N 1.488 124.322 122.820 0.024 0.000 2.476 136 A HA 0.459 4.779 4.320 -0.000 0.000 0.275 136 A C -1.353 176.246 177.584 0.025 0.000 1.133 136 A CA -0.840 51.216 52.037 0.031 0.000 0.797 136 A CB -0.636 18.395 19.000 0.051 0.000 1.081 136 A HN 0.522 nan 8.150 nan 0.000 0.510 137 P HA -0.004 nan 4.420 nan 0.000 0.261 137 P C -0.026 177.280 177.300 0.009 0.000 1.173 137 P CA 0.373 63.482 63.100 0.015 0.000 0.760 137 P CB 0.052 31.761 31.700 0.015 0.000 0.783 138 T N 5.601 120.155 114.554 -0.001 0.000 2.902 138 T HA 0.159 4.509 4.350 -0.000 0.000 0.301 138 T C -1.903 172.783 174.700 -0.024 0.000 1.012 138 T CA -0.444 61.644 62.100 -0.020 0.000 1.151 138 T CB -0.589 68.263 68.868 -0.027 0.000 0.946 138 T HN 0.371 nan 8.240 nan 0.000 0.542 139 P HA 0.129 nan 4.420 nan 0.000 0.267 139 P C 1.264 178.543 177.300 -0.036 0.000 1.200 139 P CA -0.261 62.818 63.100 -0.034 0.000 0.772 139 P CB 0.362 32.050 31.700 -0.021 0.000 0.855 140 I N 0.811 121.336 120.570 -0.076 0.000 2.132 140 I HA -0.347 3.823 4.170 -0.000 0.000 0.238 140 I C 1.568 177.694 176.117 0.015 0.000 1.012 140 I CA 1.948 63.208 61.300 -0.066 0.000 1.288 140 I CB -1.530 36.350 38.000 -0.199 0.000 0.997 140 I HN 0.709 nan 8.210 nan 0.000 0.402 141 G N -0.139 108.762 108.800 0.167 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 0.451 175.358 174.900 0.011 0.000 1.322 141 G CA 0.086 45.256 45.100 0.117 0.000 0.898 141 G HN 0.182 nan 8.290 nan 0.000 0.573 142 M N -0.868 118.617 119.600 -0.192 0.000 2.513 142 M HA -0.243 4.237 4.480 -0.000 0.000 0.256 142 M C 2.195 178.512 176.300 0.027 0.000 1.061 142 M CA 2.590 57.778 55.300 -0.188 0.000 1.065 142 M CB -1.618 30.738 32.600 -0.407 0.000 1.279 142 M HN 0.601 nan 8.290 nan 0.000 0.453 143 Y N -0.256 120.056 120.300 0.020 0.000 2.542 143 Y HA 0.125 4.675 4.550 -0.000 0.000 0.326 143 Y C 2.162 178.117 175.900 0.093 0.000 1.218 143 Y CA -0.442 57.686 58.100 0.047 0.000 1.277 143 Y CB -0.807 37.673 38.460 0.034 0.000 1.064 143 Y HN 0.341 nan 8.280 nan 0.000 0.499 144 A N 0.698 123.646 122.820 0.214 0.000 1.865 144 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 144 A C 2.082 179.843 177.584 0.294 0.000 1.191 144 A CA 1.466 53.604 52.037 0.169 0.000 0.623 144 A CB -0.813 18.261 19.000 0.123 0.000 0.826 144 A HN 0.465 nan 8.150 nan 0.000 0.444 145 L N -0.226 121.155 121.223 0.262 0.000 1.978 145 L HA -0.247 4.093 4.340 -0.000 0.000 0.218 145 L C 2.474 179.522 176.870 0.297 0.000 1.075 145 L CA 2.776 57.782 54.840 0.278 0.000 0.767 145 L CB -0.800 41.374 42.059 0.193 0.000 0.890 145 L HN 0.529 nan 8.230 nan 0.000 0.434 146 R N 0.184 120.817 120.500 0.222 0.000 2.147 146 R HA -0.269 4.071 4.340 -0.000 0.000 0.225 146 R C 2.290 178.704 176.300 0.189 0.000 1.120 146 R CA 2.249 58.441 56.100 0.154 0.000 0.891 146 R CB -1.078 29.276 30.300 0.089 0.000 0.822 146 R HN 0.491 nan 8.270 nan 0.000 0.433 147 E N -1.402 118.943 120.200 0.241 0.000 2.279 147 E HA -0.307 4.043 4.350 -0.000 0.000 0.205 147 E C 1.639 178.410 176.600 0.286 0.000 1.028 147 E CA 1.764 58.328 56.400 0.273 0.000 0.830 147 E CB -0.370 29.548 29.700 0.363 0.000 0.736 147 E HN 0.508 nan 8.360 nan 0.000 0.478 148 Y N 0.569 121.016 120.300 0.243 0.000 2.084 148 Y HA -0.195 4.355 4.550 -0.000 0.000 0.279 148 Y C 1.837 177.640 175.900 -0.162 0.000 1.119 148 Y CA 1.957 59.983 58.100 -0.123 0.000 1.101 148 Y CB -0.827 37.723 38.460 0.149 0.000 0.989 148 Y HN 0.012 nan 8.280 nan 0.000 0.484 149 L N -0.421 120.647 121.223 -0.258 0.000 2.021 149 L HA -0.332 4.008 4.340 -0.000 0.000 0.215 149 L C 2.543 179.273 176.870 -0.234 0.000 1.074 149 L CA 1.790 56.430 54.840 -0.334 0.000 0.760 149 L CB -1.127 40.859 42.059 -0.121 0.000 0.889 149 L HN 0.169 nan 8.230 nan 0.000 0.433 150 S N -0.094 115.538 115.700 -0.114 0.000 2.369 150 S HA -0.292 4.178 4.470 -0.000 0.000 0.225 150 S C 2.168 176.701 174.600 -0.113 0.000 1.043 150 S CA 1.651 59.804 58.200 -0.079 0.000 1.074 150 S CB -0.500 62.690 63.200 -0.018 0.000 0.962 150 S HN 0.548 nan 8.310 nan 0.000 0.433 151 A N 1.017 123.752 122.820 -0.141 0.000 1.969 151 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 151 A C 2.097 179.556 177.584 -0.208 0.000 1.169 151 A CA 1.265 53.209 52.037 -0.155 0.000 0.635 151 A CB -0.424 18.476 19.000 -0.167 0.000 0.810 151 A HN 0.404 nan 8.150 nan 0.000 0.445 152 R N 0.254 120.556 120.500 -0.329 0.000 2.057 152 R HA -0.122 4.218 4.340 -0.000 0.000 0.229 152 R C 2.667 178.841 176.300 -0.209 0.000 1.136 152 R CA 1.798 57.699 56.100 -0.331 0.000 0.952 152 R CB -0.316 29.630 30.300 -0.590 0.000 0.848 152 R HN 0.662 nan 8.270 nan 0.000 0.430 153 S N -0.197 115.386 115.700 -0.195 0.000 2.365 153 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 153 S C 1.929 176.475 174.600 -0.090 0.000 1.039 153 S CA 2.039 60.165 58.200 -0.124 0.000 1.033 153 S CB -0.943 62.195 63.200 -0.104 0.000 0.887 153 S HN 0.357 nan 8.310 nan 0.000 0.447 154 T N 2.371 116.871 114.554 -0.089 0.000 2.624 154 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 154 T C 1.880 176.545 174.700 -0.057 0.000 1.041 154 T CA 1.895 63.956 62.100 -0.064 0.000 1.159 154 T CB -0.850 67.981 68.868 -0.061 0.000 0.863 154 T HN 0.349 nan 8.240 nan 0.000 0.434 155 V N 1.256 121.129 119.914 -0.068 0.000 2.626 155 V HA -0.140 3.980 4.120 -0.000 0.000 0.252 155 V C 2.390 178.460 176.094 -0.040 0.000 1.067 155 V CA 1.541 63.810 62.300 -0.053 0.000 1.081 155 V CB -0.681 31.105 31.823 -0.062 0.000 0.686 155 V HN 0.543 nan 8.190 nan 0.000 0.468 156 E N -0.028 120.143 120.200 -0.049 0.000 2.028 156 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 156 E C 2.021 178.604 176.600 -0.028 0.000 0.988 156 E CA 1.365 57.744 56.400 -0.035 0.000 0.799 156 E CB -0.188 29.483 29.700 -0.047 0.000 0.755 156 E HN 0.580 nan 8.360 nan 0.000 0.447 157 D N 1.103 121.483 120.400 -0.033 0.000 2.137 157 D HA -0.203 4.437 4.640 -0.000 0.000 0.189 157 D C 1.807 178.096 176.300 -0.020 0.000 0.998 157 D CA 1.344 55.329 54.000 -0.026 0.000 0.839 157 D CB -0.202 40.582 40.800 -0.028 0.000 0.962 157 D HN 0.110 nan 8.370 nan 0.000 0.446 158 K N 0.167 120.554 120.400 -0.021 0.000 2.113 158 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 158 K C 2.315 178.908 176.600 -0.011 0.000 1.047 158 K CA 0.735 57.012 56.287 -0.016 0.000 0.928 158 K CB -0.132 32.357 32.500 -0.017 0.000 0.716 158 K HN 0.193 nan 8.250 nan 0.000 0.446 159 L N 0.281 121.498 121.223 -0.010 0.000 2.307 159 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 159 L C 2.021 178.889 176.870 -0.003 0.000 1.099 159 L CA 0.362 55.200 54.840 -0.002 0.000 0.816 159 L CB 0.031 42.093 42.059 0.005 0.000 0.952 159 L HN 0.143 nan 8.230 nan 0.000 0.455 160 L N -1.338 119.881 121.223 -0.007 0.000 2.200 160 L HA 0.324 4.664 4.340 -0.000 0.000 0.200 160 L C 0.988 177.853 176.870 -0.008 0.000 1.072 160 L CA 0.633 55.468 54.840 -0.007 0.000 0.787 160 L CB -0.238 41.815 42.059 -0.011 0.000 0.957 160 L HN 0.292 nan 8.230 nan 0.000 0.459 173 G N -0.831 107.967 108.800 -0.003 0.000 2.509 173 G HA2 0.628 4.588 3.960 -0.000 0.000 0.328 173 G HA3 0.628 4.588 3.960 -0.000 0.000 0.328 173 G C 0.017 174.916 174.900 -0.002 0.000 1.194 173 G CA 0.432 45.530 45.100 -0.003 0.000 0.967 173 G HN 1.163 nan 8.290 nan 0.000 0.488 174 S N -1.104 114.595 115.700 -0.002 0.000 2.603 174 S HA 0.216 4.686 4.470 -0.000 0.000 0.268 174 S C 0.764 175.365 174.600 0.001 0.000 1.317 174 S CA -0.406 57.794 58.200 -0.001 0.000 1.012 174 S CB 1.120 64.318 63.200 -0.003 0.000 0.926 174 S HN 0.490 nan 8.310 nan 0.000 0.539 175 Q N 1.473 121.274 119.800 0.001 0.000 2.282 175 Q HA 0.155 4.495 4.340 -0.000 0.000 0.206 175 Q C 0.332 176.334 176.000 0.003 0.000 0.878 175 Q CA 0.012 55.817 55.803 0.003 0.000 0.944 175 Q CB 0.263 29.002 28.738 0.002 0.000 1.100 175 Q HN 0.607 nan 8.270 nan 0.000 0.509 176 S N 3.687 119.389 115.700 0.002 0.000 2.509 176 S HA 0.054 4.524 4.470 -0.000 0.000 0.287 176 S C -1.245 173.357 174.600 0.004 0.000 1.248 176 S CA -1.033 57.167 58.200 0.001 0.000 1.089 176 S CB 0.699 63.898 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 1.192 178.495 177.300 0.005 0.000 1.150 177 P CA 0.733 63.838 63.100 0.008 0.000 0.800 177 P CB 0.073 31.778 31.700 0.008 0.000 0.787 178 S N 0.213 115.912 115.700 -0.001 0.000 2.395 178 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 178 S C 1.861 176.452 174.600 -0.014 0.000 1.027 178 S CA 0.486 58.681 58.200 -0.008 0.000 0.965 178 S CB -1.119 62.076 63.200 -0.008 0.000 0.812 178 S HN 0.065 nan 8.310 nan 0.000 0.482 179 L N 1.542 122.758 121.223 -0.010 0.000 2.189 179 L HA -0.069 4.271 4.340 -0.000 0.000 0.214 179 L C 1.889 178.752 176.870 -0.013 0.000 1.097 179 L CA 1.313 56.144 54.840 -0.014 0.000 0.764 179 L CB -0.449 41.605 42.059 -0.009 0.000 0.900 179 L HN 0.261 nan 8.230 nan 0.000 0.436 180 L N -1.031 120.192 121.223 -0.001 0.000 2.007 180 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 180 L C 2.198 179.056 176.870 -0.021 0.000 1.073 180 L CA 1.656 56.506 54.840 0.018 0.000 0.744 180 L CB -0.457 41.627 42.059 0.042 0.000 0.898 180 L HN 0.235 nan 8.230 nan 0.000 0.435 181 L N -0.470 120.733 121.223 -0.034 0.000 2.265 181 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 181 L C 2.427 179.226 176.870 -0.119 0.000 1.117 181 L CA 1.290 56.080 54.840 -0.083 0.000 0.782 181 L CB -0.735 41.298 42.059 -0.043 0.000 0.914 181 L HN 0.482 nan 8.230 nan 0.000 0.441 182 E N 0.865 121.015 120.200 -0.083 0.000 2.106 182 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 182 E C 2.235 178.765 176.600 -0.117 0.000 0.984 182 E CA 0.777 57.129 56.400 -0.080 0.000 0.806 182 E CB 0.058 29.727 29.700 -0.052 0.000 0.750 182 E HN 0.338 nan 8.360 nan 0.000 0.458 183 L N 1.574 122.724 121.223 -0.123 0.000 1.970 183 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 183 L C 2.657 179.347 176.870 -0.300 0.000 1.071 183 L CA 2.196 56.958 54.840 -0.129 0.000 0.751 183 L CB -0.526 41.521 42.059 -0.021 0.000 0.889 183 L HN 0.053 nan 8.230 nan 0.000 0.432 184 R N -1.136 118.970 120.500 -0.656 0.000 2.119 184 R HA -0.293 4.047 4.340 -0.000 0.000 0.246 184 R C 2.347 178.380 176.300 -0.445 0.000 1.146 184 R CA 2.077 57.486 56.100 -1.152 0.000 0.962 184 R CB -0.323 29.370 30.300 -1.011 0.000 0.863 184 R HN 0.450 nan 8.270 nan 0.000 0.442 185 Q N 0.725 120.376 119.800 -0.249 0.000 2.020 185 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 185 Q C 2.036 178.000 176.000 -0.060 0.000 0.982 185 Q CA 2.011 57.748 55.803 -0.110 0.000 0.838 185 Q CB -0.249 28.446 28.738 -0.071 0.000 0.899 185 Q HN 0.494 nan 8.270 nan 0.000 0.423 186 I N 0.816 121.343 120.570 -0.072 0.000 2.248 186 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 186 I C 1.661 177.803 176.117 0.043 0.000 1.107 186 I CA 1.449 62.717 61.300 -0.053 0.000 1.373 186 I CB -0.460 37.472 38.000 -0.114 0.000 1.055 186 I HN 0.254 nan 8.210 nan 0.000 0.418 187 D N 1.039 121.479 120.400 0.067 0.000 2.084 187 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 187 D C 2.235 178.565 176.300 0.051 0.000 0.990 187 D CA 1.828 55.904 54.000 0.127 0.000 0.826 187 D CB -0.062 40.843 40.800 0.175 0.000 0.971 187 D HN 0.387 nan 8.370 nan 0.000 0.453 188 A N 0.937 123.778 122.820 0.035 0.000 1.840 188 A HA -0.165 4.155 4.320 -0.000 0.000 0.214 188 A C 1.977 179.498 177.584 -0.105 0.000 1.198 188 A CA 1.773 53.823 52.037 0.022 0.000 0.608 188 A CB -0.836 18.244 19.000 0.132 0.000 0.839 188 A HN 0.055 nan 8.150 nan 0.000 0.443 189 D N -1.250 119.139 120.400 -0.017 0.000 2.191 189 D HA -0.211 4.429 4.640 -0.000 0.000 0.190 189 D C 1.509 177.839 176.300 0.050 0.000 1.007 189 D CA 1.740 55.746 54.000 0.011 0.000 0.865 189 D CB -0.251 40.604 40.800 0.091 0.000 0.929 189 D HN 0.345 nan 8.370 nan 0.000 0.447 190 F N -0.316 119.534 119.950 -0.167 0.000 2.186 190 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 190 F C 2.236 177.866 175.800 -0.283 0.000 1.090 190 F CA 0.722 58.594 58.000 -0.212 0.000 1.307 190 F CB -0.304 38.536 39.000 -0.265 0.000 1.019 190 F HN 0.038 nan 8.300 nan 0.000 0.489 191 M N -0.890 118.622 119.600 -0.148 0.000 2.296 191 M HA -0.129 4.351 4.480 -0.000 0.000 0.265 191 M C 2.277 178.387 176.300 -0.318 0.000 1.064 191 M CA 1.029 56.194 55.300 -0.224 0.000 1.109 191 M CB -1.281 31.222 32.600 -0.161 0.000 1.396 191 M HN 0.237 nan 8.290 nan 0.000 0.430 192 L N 0.742 121.702 121.223 -0.438 0.000 1.988 192 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 192 L C 2.225 178.937 176.870 -0.264 0.000 1.071 192 L CA 2.001 56.612 54.840 -0.382 0.000 0.744 192 L CB -0.824 41.021 42.059 -0.356 0.000 0.893 192 L HN 0.120 nan 8.230 nan 0.000 0.433 193 K N -0.925 119.307 120.400 -0.281 0.000 2.173 193 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 193 K C 1.834 178.184 176.600 -0.417 0.000 1.046 193 K CA 1.707 57.799 56.287 -0.325 0.000 0.929 193 K CB -0.200 32.035 32.500 -0.441 0.000 0.720 193 K HN 0.368 nan 8.250 nan 0.000 0.453 194 V N 1.591 121.234 119.914 -0.453 0.000 2.270 194 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 194 V C 2.207 178.052 176.094 -0.415 0.000 1.043 194 V CA 2.203 64.155 62.300 -0.580 0.000 1.014 194 V CB -0.579 30.991 31.823 -0.422 0.000 0.645 194 V HN 0.507 nan 8.190 nan 0.000 0.447 195 E N 0.651 120.707 120.200 -0.240 0.000 2.106 195 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 195 E C 2.178 178.710 176.600 -0.114 0.000 0.984 195 E CA 1.370 57.690 56.400 -0.134 0.000 0.806 195 E CB -0.544 29.115 29.700 -0.070 0.000 0.750 195 E HN 0.506 nan 8.360 nan 0.000 0.458 196 L N 0.826 121.968 121.223 -0.134 0.000 2.079 196 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 196 L C 2.722 179.562 176.870 -0.050 0.000 1.081 196 L CA 1.326 56.113 54.840 -0.089 0.000 0.752 196 L CB -0.478 41.522 42.059 -0.099 0.000 0.896 196 L HN 0.333 nan 8.230 nan 0.000 0.433 197 A N -0.228 122.522 122.820 -0.118 0.000 1.935 197 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 197 A C 2.424 180.048 177.584 0.067 0.000 1.178 197 A CA 1.558 53.576 52.037 -0.031 0.000 0.640 197 A CB -0.732 18.185 19.000 -0.139 0.000 0.825 197 A HN 0.494 nan 8.150 nan 0.000 0.447 198 T N -2.580 111.981 114.554 0.012 0.000 2.737 198 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 198 T C 1.818 176.553 174.700 0.058 0.000 1.038 198 T CA 2.071 64.224 62.100 0.087 0.000 1.144 198 T CB -1.207 67.692 68.868 0.053 0.000 0.866 198 T HN 0.289 nan 8.240 nan 0.000 0.434 199 T N 0.946 115.516 114.554 0.027 0.000 2.759 199 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 199 T C 1.812 176.542 174.700 0.050 0.000 1.042 199 T CA 1.570 63.680 62.100 0.017 0.000 1.140 199 T CB -0.545 68.314 68.868 -0.016 0.000 0.864 199 T HN 0.494 nan 8.240 nan 0.000 0.455 200 H N 0.926 119.981 119.070 -0.025 0.000 2.307 200 H HA 0.109 4.665 4.556 -0.000 0.000 0.303 200 H C 2.260 177.570 175.328 -0.030 0.000 1.073 200 H CA 0.766 56.800 56.048 -0.024 0.000 1.338 200 H CB -0.595 29.154 29.762 -0.023 0.000 1.389 200 H HN 0.134 nan 8.280 nan 0.000 0.503 201 L N 0.441 121.737 121.223 0.121 0.000 2.021 201 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 201 L C 2.513 179.367 176.870 -0.026 0.000 1.074 201 L CA 1.655 56.491 54.840 -0.006 0.000 0.760 201 L CB -1.360 40.686 42.059 -0.021 0.000 0.889 201 L HN 0.256 nan 8.230 nan 0.000 0.433 202 S N -0.546 115.156 115.700 0.002 0.000 2.377 202 S HA -0.238 4.232 4.470 -0.000 0.000 0.224 202 S C 1.908 176.506 174.600 -0.004 0.000 1.042 202 S CA 2.100 60.291 58.200 -0.015 0.000 1.086 202 S CB -0.663 62.538 63.200 0.002 0.000 0.995 202 S HN 0.503 nan 8.310 nan 0.000 0.428 203 T N 2.329 116.903 114.554 0.034 0.000 2.597 203 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 203 T C 1.845 176.573 174.700 0.047 0.000 1.053 203 T CA 1.945 64.072 62.100 0.044 0.000 1.165 203 T CB -0.478 68.426 68.868 0.060 0.000 0.863 203 T HN 0.158 nan 8.240 nan 0.000 0.427 204 M N 0.942 120.583 119.600 0.068 0.000 2.082 204 M HA -0.110 4.369 4.480 -0.000 0.000 0.258 204 M C 2.267 178.530 176.300 -0.063 0.000 1.071 204 M CA 1.426 56.728 55.300 0.004 0.000 1.103 204 M CB -0.980 31.584 32.600 -0.060 0.000 1.307 204 M HN 0.133 nan 8.290 nan 0.000 0.409 205 V N -0.012 119.814 119.914 -0.148 0.000 2.220 205 V HA -0.392 3.728 4.120 -0.000 0.000 0.250 205 V C 2.290 178.348 176.094 -0.061 0.000 1.056 205 V CA 2.527 64.684 62.300 -0.239 0.000 1.016 205 V CB -0.907 30.711 31.823 -0.342 0.000 0.639 205 V HN 0.467 nan 8.190 nan 0.000 0.446 206 R N 0.024 120.512 120.500 -0.021 0.000 2.165 206 R HA -0.278 4.062 4.340 -0.000 0.000 0.254 206 R C 2.358 178.694 176.300 0.060 0.000 1.153 206 R CA 1.851 57.971 56.100 0.033 0.000 0.971 206 R CB -0.756 29.559 30.300 0.025 0.000 0.878 206 R HN 0.616 nan 8.270 nan 0.000 0.449 207 A N 0.251 123.101 122.820 0.050 0.000 1.873 207 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 207 A C 2.357 180.004 177.584 0.104 0.000 1.186 207 A CA 1.496 53.574 52.037 0.068 0.000 0.616 207 A CB -0.620 18.413 19.000 0.056 0.000 0.823 207 A HN 0.133 nan 8.150 nan 0.000 0.442 208 V N 0.719 120.698 119.914 0.108 0.000 2.252 208 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 208 V C 2.467 178.724 176.094 0.271 0.000 1.056 208 V CA 2.299 64.713 62.300 0.190 0.000 1.022 208 V CB -0.847 31.097 31.823 0.202 0.000 0.641 208 V HN 0.601 nan 8.190 nan 0.000 0.445 209 I N 0.531 121.260 120.570 0.265 0.000 2.113 209 I HA -0.357 3.813 4.170 -0.000 0.000 0.242 209 I C 2.423 178.663 176.117 0.206 0.000 1.064 209 I CA 2.495 63.946 61.300 0.252 0.000 1.320 209 I CB -0.838 37.281 38.000 0.199 0.000 1.028 209 I HN 0.471 nan 8.210 nan 0.000 0.406 210 N N 1.269 120.067 118.700 0.162 0.000 2.007 210 N HA -0.231 4.509 4.740 -0.000 0.000 0.197 210 N C 1.879 177.494 175.510 0.175 0.000 1.050 210 N CA 2.297 55.432 53.050 0.142 0.000 0.856 210 N CB -0.295 38.256 38.487 0.105 0.000 1.050 210 N HN 0.341 nan 8.380 nan 0.000 0.423 211 A N -0.461 122.463 122.820 0.173 0.000 1.903 211 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 211 A C 2.315 180.043 177.584 0.240 0.000 1.191 211 A CA 1.838 53.977 52.037 0.170 0.000 0.638 211 A CB -1.576 17.511 19.000 0.146 0.000 0.823 211 A HN 0.694 nan 8.150 nan 0.000 0.451 212 Y N 0.214 120.600 120.300 0.142 0.000 2.070 212 Y HA -0.196 4.354 4.550 -0.000 0.000 0.279 212 Y C 2.097 178.117 175.900 0.200 0.000 1.134 212 Y CA 1.681 59.878 58.100 0.161 0.000 1.113 212 Y CB -0.286 38.275 38.460 0.169 0.000 0.981 212 Y HN 0.214 nan 8.280 nan 0.000 0.487 213 L N 0.384 121.919 121.223 0.520 0.000 2.270 213 L HA -0.286 4.054 4.340 -0.000 0.000 0.217 213 L C 2.060 179.164 176.870 0.391 0.000 1.107 213 L CA 1.079 56.145 54.840 0.377 0.000 0.772 213 L CB -0.429 41.744 42.059 0.190 0.000 0.902 213 L HN 0.430 nan 8.230 nan 0.000 0.439 214 L N -1.205 120.190 121.223 0.287 0.000 2.416 214 L HA 0.034 4.374 4.340 -0.000 0.000 0.216 214 L C 1.647 178.570 176.870 0.090 0.000 1.098 214 L CA 0.391 55.333 54.840 0.170 0.000 0.840 214 L CB -0.063 42.066 42.059 0.117 0.000 0.981 214 L HN 0.317 nan 8.230 nan 0.000 0.462 215 N N -0.975 117.788 118.700 0.105 0.000 2.193 215 N HA -0.063 4.677 4.740 -0.000 0.000 0.210 215 N C 1.552 176.978 175.510 -0.139 0.000 1.215 215 N CA 0.103 53.126 53.050 -0.045 0.000 0.901 215 N CB 0.225 38.694 38.487 -0.030 0.000 1.060 215 N HN 0.429 nan 8.380 nan 0.000 0.508 216 W N 2.931 124.213 121.300 -0.030 0.000 2.257 216 W HA -0.270 4.390 4.660 -0.000 0.000 0.325 216 W C 1.269 177.738 176.519 -0.083 0.000 1.296 216 W CA 0.893 58.180 57.345 -0.096 0.000 1.297 216 W CB -1.090 28.466 29.460 0.160 0.000 1.131 216 W HN -0.048 nan 8.180 nan 0.000 0.492 217 K N 0.546 120.106 120.400 -1.400 0.000 2.074 217 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 217 K C 2.324 178.610 176.600 -0.523 0.000 1.048 217 K CA 2.241 57.752 56.287 -1.292 0.000 0.926 217 K CB -0.111 31.649 32.500 -1.232 0.000 0.713 217 K HN -0.024 nan 8.250 nan 0.000 0.444 218 K N 0.404 120.577 120.400 -0.378 0.000 2.137 218 K HA 0.009 4.329 4.320 -0.000 0.000 0.202 218 K C 2.109 178.612 176.600 -0.161 0.000 1.052 218 K CA 0.536 56.691 56.287 -0.220 0.000 0.961 218 K CB -0.179 32.218 32.500 -0.171 0.000 0.741 218 K HN 0.173 nan 8.250 nan 0.000 0.452 219 L N 0.983 122.110 121.223 -0.161 0.000 2.051 219 L HA -0.227 4.113 4.340 -0.000 0.000 0.214 219 L C 2.133 178.947 176.870 -0.094 0.000 1.076 219 L CA 1.117 55.875 54.840 -0.137 0.000 0.758 219 L CB -0.265 41.674 42.059 -0.200 0.000 0.890 219 L HN 0.120 nan 8.230 nan 0.000 0.433 220 I N -1.556 118.981 120.570 -0.054 0.000 2.703 220 I HA -0.059 4.111 4.170 -0.000 0.000 0.259 220 I C 0.955 177.048 176.117 -0.040 0.000 1.151 220 I CA 0.744 62.038 61.300 -0.010 0.000 1.470 220 I CB -0.479 37.569 38.000 0.080 0.000 1.112 220 I HN 0.237 nan 8.210 nan 0.000 0.437 221 Q N 2.478 122.229 119.800 -0.082 0.000 2.569 221 Q HA 0.217 4.557 4.340 -0.000 0.000 0.226 221 Q C -1.528 174.413 176.000 -0.098 0.000 1.136 221 Q CA -1.918 53.830 55.803 -0.092 0.000 0.947 221 Q CB 1.069 29.736 28.738 -0.119 0.000 1.218 221 Q HN 0.228 nan 8.270 nan 0.000 0.547 222 P HA -0.180 nan 4.420 nan 0.000 0.219 222 P C -0.281 176.974 177.300 -0.075 0.000 1.146 222 P CA 1.247 64.303 63.100 -0.074 0.000 0.808 222 P CB 0.499 32.162 31.700 -0.061 0.000 0.779 223 R N -1.939 118.510 120.500 -0.085 0.000 2.979 223 R HA 0.485 4.825 4.340 -0.000 0.000 0.245 223 R C -0.503 175.724 176.300 -0.122 0.000 1.104 223 R CA -0.678 55.365 56.100 -0.094 0.000 1.056 223 R CB -0.081 30.171 30.300 -0.080 0.000 1.265 223 R HN -0.109 nan 8.270 nan 0.000 0.470 224 G N 0.374 109.082 108.800 -0.154 0.000 2.503 224 G HA2 0.536 4.496 3.960 -0.000 0.000 0.257 224 G HA3 0.536 4.496 3.960 -0.000 0.000 0.257 224 G C -0.185 174.518 174.900 -0.329 0.000 1.214 224 G CA -0.313 44.648 45.100 -0.232 0.000 0.839 224 G HN 0.760 nan 8.290 nan 0.000 0.559 225 G N 0.394 108.968 108.800 -0.376 0.000 2.824 225 G HA2 0.467 4.427 3.960 -0.000 0.000 0.288 225 G HA3 0.467 4.427 3.960 -0.000 0.000 0.288 225 G C -0.452 174.287 174.900 -0.268 0.000 1.554 225 G CA -0.560 44.338 45.100 -0.336 0.000 1.107 225 G HN 0.785 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 0.307 4.863 4.556 -0.000 0.000 0.285 226 H C 1.767 177.095 175.328 -0.000 0.000 1.127 226 H CA -1.122 54.919 56.048 -0.011 0.000 0.993 226 H CB -0.092 29.668 29.762 -0.003 0.000 1.653 226 H HN 0.357 nan 8.280 nan 0.000 0.557 227 L N 0.213 121.490 121.223 0.090 0.000 2.171 227 L HA -0.289 4.051 4.340 -0.000 0.000 0.216 227 L C 1.321 178.263 176.870 0.120 0.000 1.084 227 L CA 1.611 56.484 54.840 0.056 0.000 0.771 227 L CB -0.300 41.682 42.059 -0.129 0.000 0.890 227 L HN 0.426 nan 8.230 nan 0.000 0.437 228 D N -0.266 120.188 120.400 0.090 0.000 2.362 228 D HA -0.143 4.497 4.640 -0.000 0.000 0.215 228 D C 1.995 178.351 176.300 0.093 0.000 0.978 228 D CA 1.281 55.333 54.000 0.086 0.000 0.921 228 D CB 0.047 40.883 40.800 0.059 0.000 0.895 228 D HN 0.334 nan 8.370 nan 0.000 0.494 229 V N -0.087 119.888 119.914 0.102 0.000 3.174 229 V HA 0.007 4.127 4.120 -0.000 0.000 0.254 229 V C 2.216 178.356 176.094 0.078 0.000 1.120 229 V CA 0.490 62.829 62.300 0.065 0.000 1.114 229 V CB 0.237 32.070 31.823 0.016 0.000 0.756 229 V HN 0.131 nan 8.190 nan 0.000 0.467 230 L N -2.009 119.310 121.223 0.160 0.000 2.642 230 L HA 0.314 4.654 4.340 -0.000 0.000 0.233 230 L C 0.029 176.933 176.870 0.056 0.000 1.077 230 L CA 0.297 55.207 54.840 0.118 0.000 0.879 230 L CB 0.588 42.751 42.059 0.172 0.000 1.151 230 L HN 0.259 nan 8.230 nan 0.000 0.495 231 Y N -0.163 120.144 120.300 0.012 0.000 2.393 231 Y HA 0.722 5.272 4.550 -0.000 0.000 0.341 231 Y C 0.140 176.044 175.900 0.007 0.000 0.988 231 Y CA -1.088 57.016 58.100 0.008 0.000 1.078 231 Y CB 1.596 40.061 38.460 0.008 0.000 1.203 231 Y HN -0.070 nan 8.280 nan 0.000 0.453 232 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 0.081 0.000 0.921 232 R CB 0.000 30.335 30.300 0.059 0.000 0.687 232 R HN 0.000 nan 8.270 nan 0.000 0.535