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 1yau_1_S DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGSDHMVS 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 0.000 176.607 176.600 0.011 0.000 0.988 4 K CA 0.000 56.293 56.287 0.009 0.000 0.838 4 K CB 0.000 32.505 32.500 0.009 0.000 1.064 5 R N 1.681 122.187 120.500 0.011 0.000 2.075 5 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 5 R C 1.671 177.979 176.300 0.014 0.000 1.126 5 R CA 1.573 57.681 56.100 0.012 0.000 0.963 5 R CB -0.254 30.052 30.300 0.011 0.000 0.858 5 R HN 0.630 nan 8.270 nan 0.000 0.435 6 A N 1.541 124.368 122.820 0.012 0.000 1.933 6 A HA -0.091 4.228 4.320 -0.000 0.000 0.218 6 A C 2.385 179.978 177.584 0.015 0.000 1.175 6 A CA 1.674 53.718 52.037 0.013 0.000 0.628 6 A CB -0.560 18.446 19.000 0.010 0.000 0.814 6 A HN 0.395 nan 8.150 nan 0.000 0.444 7 A N -0.354 122.475 122.820 0.014 0.000 1.929 7 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 7 A C 2.130 179.726 177.584 0.020 0.000 1.176 7 A CA 1.251 53.297 52.037 0.016 0.000 0.628 7 A CB -0.543 18.465 19.000 0.013 0.000 0.816 7 A HN 0.455 nan 8.150 nan 0.000 0.444 8 L N -0.614 120.621 121.223 0.020 0.000 2.042 8 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 8 L C 2.474 179.362 176.870 0.030 0.000 1.076 8 L CA 1.410 56.265 54.840 0.025 0.000 0.749 8 L CB -0.475 41.597 42.059 0.022 0.000 0.893 8 L HN 0.393 nan 8.230 nan 0.000 0.432 9 I N -1.034 119.552 120.570 0.027 0.000 2.233 9 I HA -0.259 3.910 4.170 -0.000 0.000 0.243 9 I C 2.629 178.768 176.117 0.036 0.000 1.093 9 I CA 0.802 62.120 61.300 0.030 0.000 1.380 9 I CB -0.130 37.885 38.000 0.025 0.000 1.067 9 I HN 0.251 nan 8.210 nan 0.000 0.413 10 Q N 1.170 120.988 119.800 0.030 0.000 2.124 10 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 10 Q C 1.842 177.863 176.000 0.035 0.000 0.977 10 Q CA 1.685 57.506 55.803 0.030 0.000 0.850 10 Q CB -0.255 28.496 28.738 0.022 0.000 0.901 10 Q HN 0.441 nan 8.270 nan 0.000 0.429 11 N N -0.266 118.455 118.700 0.036 0.000 2.084 11 N HA -0.130 4.609 4.740 -0.000 0.000 0.190 11 N C 1.761 177.310 175.510 0.065 0.000 1.030 11 N CA 1.077 54.151 53.050 0.040 0.000 0.849 11 N CB -0.487 38.021 38.487 0.035 0.000 1.012 11 N HN 0.264 nan 8.380 nan 0.000 0.423 12 L N 1.002 122.272 121.223 0.079 0.000 1.997 12 L HA -0.206 4.134 4.340 -0.000 0.000 0.216 12 L C 2.418 179.380 176.870 0.153 0.000 1.074 12 L CA 1.567 56.480 54.840 0.122 0.000 0.763 12 L CB -0.295 41.815 42.059 0.084 0.000 0.890 12 L HN 0.213 nan 8.230 nan 0.000 0.434 13 R N -0.704 119.856 120.500 0.101 0.000 2.153 13 R HA -0.092 4.248 4.340 -0.000 0.000 0.218 13 R C 1.719 178.067 176.300 0.081 0.000 1.072 13 R CA 0.907 57.066 56.100 0.099 0.000 0.990 13 R CB -0.213 30.127 30.300 0.067 0.000 0.889 13 R HN 0.373 nan 8.270 nan 0.000 0.452 14 D N 0.165 120.597 120.400 0.054 0.000 2.183 14 D HA -0.048 4.592 4.640 -0.000 0.000 0.203 14 D C 1.576 177.869 176.300 -0.012 0.000 0.969 14 D CA 1.155 55.168 54.000 0.022 0.000 0.842 14 D CB 0.051 40.858 40.800 0.013 0.000 0.957 14 D HN 0.013 nan 8.370 nan 0.000 0.484 15 S N -0.855 114.840 115.700 -0.010 0.000 2.470 15 S HA -0.022 4.447 4.470 -0.000 0.000 0.225 15 S C 0.147 174.506 174.600 -0.401 0.000 1.006 15 S CA 0.263 58.361 58.200 -0.170 0.000 0.934 15 S CB 0.169 63.297 63.200 -0.119 0.000 0.778 15 S HN 0.266 nan 8.310 nan 0.000 0.517 16 Y N 1.906 122.213 120.300 0.012 0.000 2.681 16 Y HA 0.304 4.854 4.550 -0.000 0.000 0.347 16 Y C 0.542 176.455 175.900 0.023 0.000 1.029 16 Y CA -0.993 57.114 58.100 0.012 0.000 1.279 16 Y CB 0.626 39.093 38.460 0.012 0.000 1.096 16 Y HN 0.043 nan 8.280 nan 0.000 0.580 17 T N -3.241 111.371 114.554 0.096 0.000 2.910 17 T HA 0.196 4.546 4.350 -0.000 0.000 0.279 17 T C 1.160 175.924 174.700 0.107 0.000 0.989 17 T CA -0.627 61.525 62.100 0.086 0.000 0.968 17 T CB 1.585 70.476 68.868 0.039 0.000 1.135 17 T HN 0.443 nan 8.240 nan 0.000 0.562 18 E N 0.350 120.618 120.200 0.113 0.000 2.118 18 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 18 E C 2.002 178.663 176.600 0.101 0.000 0.992 18 E CA 1.770 58.255 56.400 0.142 0.000 0.804 18 E CB -0.863 28.921 29.700 0.139 0.000 0.741 18 E HN 0.809 nan 8.360 nan 0.000 0.458 19 T N 0.661 115.246 114.554 0.051 0.000 2.685 19 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 19 T C 2.044 176.770 174.700 0.044 0.000 1.034 19 T CA 1.773 63.908 62.100 0.059 0.000 1.149 19 T CB -0.275 68.605 68.868 0.020 0.000 0.860 19 T HN 0.145 nan 8.240 nan 0.000 0.449 20 S N 1.730 117.441 115.700 0.018 0.000 2.356 20 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 20 S C 2.558 177.121 174.600 -0.061 0.000 1.032 20 S CA 1.506 59.696 58.200 -0.017 0.000 1.005 20 S CB -0.467 62.747 63.200 0.023 0.000 0.867 20 S HN 0.773 nan 8.310 nan 0.000 0.449 21 S N 1.420 117.101 115.700 -0.032 0.000 2.395 21 S HA 0.011 4.480 4.470 -0.000 0.000 0.225 21 S C 1.635 176.018 174.600 -0.362 0.000 1.027 21 S CA 0.548 58.632 58.200 -0.193 0.000 0.965 21 S CB -0.764 62.391 63.200 -0.076 0.000 0.812 21 S HN 0.406 nan 8.310 nan 0.000 0.482 22 F N 3.421 123.187 119.950 -0.306 0.000 2.171 22 F HA 0.061 4.588 4.527 -0.000 0.000 0.300 22 F C 2.513 178.141 175.800 -0.287 0.000 1.090 22 F CA 0.505 58.322 58.000 -0.305 0.000 1.293 22 F CB -1.012 37.880 39.000 -0.181 0.000 1.013 22 F HN 0.268 nan 8.300 nan 0.000 0.486 23 A N -0.155 122.479 122.820 -0.310 0.000 1.908 23 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 23 A C 2.348 179.671 177.584 -0.435 0.000 1.181 23 A CA 2.229 54.048 52.037 -0.364 0.000 0.627 23 A CB -1.420 17.464 19.000 -0.193 0.000 0.818 23 A HN 0.268 nan 8.150 nan 0.000 0.445 24 V N 0.475 120.100 119.914 -0.481 0.000 2.295 24 V HA -0.237 3.882 4.120 -0.000 0.000 0.246 24 V C 2.422 178.011 176.094 -0.841 0.000 1.049 24 V CA 1.723 63.620 62.300 -0.673 0.000 1.024 24 V CB -0.660 30.689 31.823 -0.789 0.000 0.648 24 V HN 0.524 nan 8.190 nan 0.000 0.447 25 I N 0.000 120.105 120.570 -0.775 0.000 2.286 25 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 25 I C 2.521 178.415 176.117 -0.372 0.000 1.115 25 I CA 1.556 62.523 61.300 -0.555 0.000 1.392 25 I CB -1.045 36.657 38.000 -0.497 0.000 1.065 25 I HN 0.477 nan 8.210 nan 0.000 0.418 26 E N 0.481 120.339 120.200 -0.570 0.000 2.077 26 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 26 E C 2.028 178.491 176.600 -0.228 0.000 0.989 26 E CA 1.427 57.549 56.400 -0.463 0.000 0.800 26 E CB 0.000 29.320 29.700 -0.633 0.000 0.746 26 E HN 0.369 nan 8.360 nan 0.000 0.452 27 E N 0.379 120.452 120.200 -0.211 0.000 2.031 27 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 27 E C 1.616 178.279 176.600 0.104 0.000 0.994 27 E CA 1.367 57.729 56.400 -0.063 0.000 0.800 27 E CB -0.332 29.326 29.700 -0.070 0.000 0.752 27 E HN 0.254 nan 8.360 nan 0.000 0.447 28 W N 0.764 121.988 121.300 -0.127 0.000 2.321 28 W HA -0.054 4.606 4.660 -0.000 0.000 0.306 28 W C 2.498 178.972 176.519 -0.075 0.000 1.217 28 W CA 1.449 58.739 57.345 -0.092 0.000 1.257 28 W CB -1.334 28.070 29.460 -0.094 0.000 1.145 28 W HN 0.300 nan 8.180 nan 0.000 0.509 29 A N -0.635 122.269 122.820 0.140 0.000 2.067 29 A HA 0.176 4.496 4.320 -0.000 0.000 0.219 29 A C 1.957 179.560 177.584 0.032 0.000 1.158 29 A CA 2.196 54.272 52.037 0.064 0.000 0.661 29 A CB -0.667 18.346 19.000 0.022 0.000 0.801 29 A HN 0.132 nan 8.150 nan 0.000 0.452 30 A N -1.357 121.477 122.820 0.023 0.000 2.759 30 A HA 0.504 4.824 4.320 -0.000 0.000 0.214 30 A C 2.220 179.811 177.584 0.013 0.000 2.342 30 A CA 0.846 52.887 52.037 0.007 0.000 1.364 30 A CB -1.210 17.782 19.000 -0.013 0.000 1.221 30 A HN 0.660 nan 8.150 nan 0.000 0.468 31 G N -0.861 107.947 108.800 0.013 0.000 2.450 31 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.220 31 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.220 31 G C 1.373 176.283 174.900 0.016 0.000 1.130 31 G CA 1.944 47.051 45.100 0.013 0.000 0.760 31 G HN 0.482 nan 8.290 nan 0.000 0.557 32 T N 1.029 115.603 114.554 0.033 0.000 2.809 32 T HA 0.056 4.406 4.350 -0.000 0.000 0.260 32 T C 2.443 177.120 174.700 -0.039 0.000 1.039 32 T CA 0.606 62.706 62.100 0.000 0.000 1.141 32 T CB -0.156 68.713 68.868 0.002 0.000 0.869 32 T HN 0.145 nan 8.240 nan 0.000 0.437 33 L N 0.944 122.150 121.223 -0.029 0.000 2.042 33 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 33 L C 2.911 179.768 176.870 -0.021 0.000 1.076 33 L CA 1.458 56.276 54.840 -0.035 0.000 0.749 33 L CB -0.535 41.511 42.059 -0.021 0.000 0.893 33 L HN 0.319 nan 8.230 nan 0.000 0.432 34 Q N 0.052 119.846 119.800 -0.010 0.000 2.061 34 Q HA -0.296 4.044 4.340 -0.000 0.000 0.204 34 Q C 2.126 178.123 176.000 -0.005 0.000 0.984 34 Q CA 2.051 57.850 55.803 -0.006 0.000 0.846 34 Q CB 0.022 28.759 28.738 -0.002 0.000 0.902 34 Q HN 0.310 nan 8.270 nan 0.000 0.421 35 E N 0.569 120.767 120.200 -0.003 0.000 2.077 35 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 35 E C 1.727 178.334 176.600 0.010 0.000 0.989 35 E CA 1.507 57.910 56.400 0.004 0.000 0.800 35 E CB -0.364 29.339 29.700 0.005 0.000 0.746 35 E HN 0.521 nan 8.360 nan 0.000 0.452 36 I N 0.409 120.980 120.570 0.001 0.000 2.127 36 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 36 I C 2.481 178.598 176.117 0.000 0.000 1.075 36 I CA 1.691 62.999 61.300 0.013 0.000 1.334 36 I CB -0.448 37.545 38.000 -0.012 0.000 1.040 36 I HN 0.188 nan 8.210 nan 0.000 0.405 37 E N 1.521 121.713 120.200 -0.012 0.000 2.097 37 E HA -0.199 4.150 4.350 -0.000 0.000 0.196 37 E C 2.127 178.719 176.600 -0.013 0.000 1.000 37 E CA 1.855 58.245 56.400 -0.017 0.000 0.804 37 E CB -0.667 29.023 29.700 -0.016 0.000 0.740 37 E HN 0.437 nan 8.360 nan 0.000 0.454 38 G N 0.690 109.487 108.800 -0.005 0.000 2.476 38 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 38 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 38 G C 1.728 176.628 174.900 0.000 0.000 1.164 38 G CA 1.214 46.314 45.100 -0.000 0.000 0.768 38 G HN 0.372 nan 8.290 nan 0.000 0.560 39 I N 1.336 121.911 120.570 0.008 0.000 2.286 39 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 39 I C 3.261 179.359 176.117 -0.033 0.000 1.115 39 I CA 0.885 62.190 61.300 0.009 0.000 1.392 39 I CB -0.192 37.844 38.000 0.060 0.000 1.065 39 I HN 0.247 nan 8.210 nan 0.000 0.418 40 A N 0.787 123.580 122.820 -0.046 0.000 1.902 40 A HA -0.177 4.142 4.320 -0.000 0.000 0.217 40 A C 2.301 179.856 177.584 -0.048 0.000 1.181 40 A CA 1.390 53.385 52.037 -0.069 0.000 0.623 40 A CB -0.297 18.663 19.000 -0.067 0.000 0.818 40 A HN 0.176 nan 8.150 nan 0.000 0.443 41 K N 0.144 120.526 120.400 -0.029 0.000 2.026 41 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 41 K C 2.270 178.863 176.600 -0.011 0.000 1.048 41 K CA 1.488 57.764 56.287 -0.018 0.000 0.929 41 K CB -1.079 31.414 32.500 -0.011 0.000 0.713 41 K HN 0.445 nan 8.250 nan 0.000 0.439 42 A N 1.501 124.316 122.820 -0.008 0.000 1.902 42 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 42 A C 2.447 180.030 177.584 -0.001 0.000 1.181 42 A CA 2.263 54.300 52.037 -0.001 0.000 0.623 42 A CB -0.679 18.323 19.000 0.003 0.000 0.818 42 A HN 0.319 nan 8.150 nan 0.000 0.443 43 A N -0.173 122.637 122.820 -0.017 0.000 1.902 43 A HA 0.166 4.485 4.320 -0.000 0.000 0.217 43 A C 2.515 180.105 177.584 0.011 0.000 1.181 43 A CA 2.097 54.123 52.037 -0.018 0.000 0.623 43 A CB -1.036 17.923 19.000 -0.069 0.000 0.818 43 A HN 1.077 nan 8.150 nan 0.000 0.443 44 A N -0.196 122.618 122.820 -0.010 0.000 1.902 44 A HA -0.153 4.166 4.320 -0.000 0.000 0.217 44 A C 1.967 179.582 177.584 0.052 0.000 1.181 44 A CA 2.215 54.256 52.037 0.007 0.000 0.623 44 A CB -0.485 18.501 19.000 -0.023 0.000 0.818 44 A HN 0.577 nan 8.150 nan 0.000 0.443 45 E N 0.538 120.757 120.200 0.032 0.000 2.023 45 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 45 E C 2.044 178.673 176.600 0.047 0.000 1.003 45 E CA 1.999 58.419 56.400 0.034 0.000 0.809 45 E CB -0.663 29.049 29.700 0.020 0.000 0.755 45 E HN 0.428 nan 8.360 nan 0.000 0.449 46 A N 0.751 123.597 122.820 0.045 0.000 1.908 46 A HA -0.264 4.055 4.320 -0.000 0.000 0.218 46 A C 2.370 179.991 177.584 0.062 0.000 1.181 46 A CA 1.907 53.971 52.037 0.044 0.000 0.627 46 A CB -1.166 17.853 19.000 0.031 0.000 0.818 46 A HN 0.605 nan 8.150 nan 0.000 0.445 47 H N -0.202 118.867 119.070 -0.002 0.000 2.319 47 H HA -0.163 4.393 4.556 -0.000 0.000 0.297 47 H C 2.329 177.660 175.328 0.006 0.000 1.097 47 H CA 2.054 58.101 56.048 -0.001 0.000 1.285 47 H CB -0.495 29.257 29.762 -0.016 0.000 1.368 47 H HN 0.426 nan 8.280 nan 0.000 0.495 48 G N 0.313 109.167 108.800 0.090 0.000 2.446 48 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 48 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 48 G C 2.014 176.910 174.900 -0.007 0.000 1.168 48 G CA 1.206 46.330 45.100 0.040 0.000 0.771 48 G HN 0.363 nan 8.290 nan 0.000 0.551 49 V N 1.139 121.058 119.914 0.008 0.000 2.317 49 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 49 V C 2.784 178.885 176.094 0.011 0.000 1.065 49 V CA 2.000 64.308 62.300 0.013 0.000 1.049 49 V CB -0.375 31.463 31.823 0.025 0.000 0.651 49 V HN 0.429 nan 8.190 nan 0.000 0.450 50 I N -0.922 119.631 120.570 -0.028 0.000 2.406 50 I HA -0.146 4.024 4.170 -0.000 0.000 0.249 50 I C 2.676 178.734 176.117 -0.097 0.000 1.122 50 I CA 1.221 62.505 61.300 -0.028 0.000 1.431 50 I CB -0.444 37.508 38.000 -0.080 0.000 1.087 50 I HN 0.163 nan 8.210 nan 0.000 0.424 51 R N 1.296 121.690 120.500 -0.177 0.000 2.105 51 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 51 R C 1.605 177.871 176.300 -0.056 0.000 1.135 51 R CA 1.704 57.716 56.100 -0.147 0.000 0.967 51 R CB -0.191 30.032 30.300 -0.128 0.000 0.861 51 R HN 0.336 nan 8.270 nan 0.000 0.442 52 N N 0.218 118.905 118.700 -0.022 0.000 2.571 52 N HA -0.021 4.719 4.740 -0.000 0.000 0.189 52 N C -0.379 175.152 175.510 0.034 0.000 1.154 52 N CA 0.500 53.555 53.050 0.008 0.000 0.907 52 N CB 0.321 38.815 38.487 0.013 0.000 0.977 52 N HN 0.057 nan 8.380 nan 0.000 0.449 53 S N -0.514 115.225 115.700 0.065 0.000 2.565 53 S HA 0.394 4.864 4.470 -0.000 0.000 0.290 53 S C 0.154 174.852 174.600 0.164 0.000 1.150 53 S CA -0.644 57.640 58.200 0.140 0.000 1.058 53 S CB 2.029 65.397 63.200 0.281 0.000 1.032 53 S HN -0.015 nan 8.310 nan 0.000 0.510 54 T N 2.972 117.620 114.554 0.157 0.000 2.799 54 T HA 0.383 4.733 4.350 -0.000 0.000 0.286 54 T C -1.057 173.805 174.700 0.270 0.000 0.973 54 T CA -0.133 62.066 62.100 0.165 0.000 1.035 54 T CB 0.116 69.034 68.868 0.083 0.000 0.932 54 T HN 0.374 nan 8.240 nan 0.000 0.469 55 Y N 1.665 121.963 120.300 -0.002 0.000 2.320 55 Y HA 0.600 5.149 4.550 -0.001 0.000 0.334 55 Y C 0.832 176.731 175.900 -0.001 0.000 1.055 55 Y CA -0.689 57.411 58.100 -0.000 0.000 1.143 55 Y CB 1.293 39.754 38.460 0.002 0.000 1.193 55 Y HN 0.826 nan 8.280 nan 0.000 0.477 56 G N 2.230 111.043 108.800 0.021 0.000 3.013 56 G HA2 0.271 4.231 3.960 -0.000 0.000 0.278 56 G HA3 0.271 4.231 3.960 -0.000 0.000 0.278 56 G C 0.492 175.382 174.900 -0.017 0.000 1.353 56 G CA -0.865 44.242 45.100 0.012 0.000 1.043 56 G HN 0.611 nan 8.290 nan 0.000 0.523 57 R N -0.694 119.801 120.500 -0.008 0.000 2.170 57 R HA -0.132 4.208 4.340 -0.000 0.000 0.242 57 R C 2.464 178.740 176.300 -0.040 0.000 1.145 57 R CA 1.842 57.934 56.100 -0.014 0.000 0.984 57 R CB -0.434 29.862 30.300 -0.007 0.000 0.869 57 R HN 0.490 nan 8.270 nan 0.000 0.455 58 A N 0.534 123.319 122.820 -0.059 0.000 1.972 58 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 58 A C 1.944 179.463 177.584 -0.109 0.000 1.169 58 A CA 1.336 53.328 52.037 -0.075 0.000 0.635 58 A CB -0.296 18.658 19.000 -0.076 0.000 0.810 58 A HN 0.353 nan 8.150 nan 0.000 0.446 59 Q N -0.445 119.250 119.800 -0.176 0.000 2.226 59 Q HA 0.045 4.385 4.340 -0.000 0.000 0.204 59 Q C 2.053 177.988 176.000 -0.108 0.000 0.975 59 Q CA 1.523 57.170 55.803 -0.260 0.000 0.866 59 Q CB -0.556 27.795 28.738 -0.644 0.000 0.915 59 Q HN 0.675 nan 8.270 nan 0.000 0.440 60 A N -0.131 122.657 122.820 -0.053 0.000 2.169 60 A HA -0.041 4.279 4.320 -0.000 0.000 0.212 60 A C 1.527 179.092 177.584 -0.031 0.000 1.153 60 A CA 0.608 52.632 52.037 -0.021 0.000 0.756 60 A CB 0.012 19.010 19.000 -0.002 0.000 0.813 60 A HN 0.288 nan 8.150 nan 0.000 0.471 61 E N -0.747 119.430 120.200 -0.039 0.000 2.447 61 E HA 0.087 4.437 4.350 -0.000 0.000 0.195 61 E C 0.437 177.017 176.600 -0.033 0.000 1.028 61 E CA 0.300 56.680 56.400 -0.033 0.000 0.876 61 E CB 0.290 29.970 29.700 -0.032 0.000 0.885 61 E HN 0.314 nan 8.360 nan 0.000 0.500 62 K N 0.972 121.350 120.400 -0.038 0.000 2.468 62 K HA 0.245 4.565 4.320 -0.000 0.000 0.252 62 K C -1.290 175.299 176.600 -0.018 0.000 0.932 62 K CA -0.503 55.767 56.287 -0.028 0.000 0.794 62 K CB 1.856 34.338 32.500 -0.030 0.000 1.241 62 K HN -0.064 nan 8.250 nan 0.000 0.428 63 S N 3.097 118.797 115.700 -0.000 0.000 2.457 63 S HA 0.420 4.890 4.470 -0.000 0.000 0.289 63 S C -2.571 172.070 174.600 0.067 0.000 1.163 63 S CA -1.504 56.716 58.200 0.033 0.000 1.078 63 S CB 0.987 64.197 63.200 0.017 0.000 0.987 63 S HN 0.373 nan 8.310 nan 0.000 0.482 64 P HA 0.167 nan 4.420 nan 0.000 0.261 64 P C 0.360 177.705 177.300 0.075 0.000 1.203 64 P CA -0.002 63.148 63.100 0.083 0.000 0.767 64 P CB 0.317 32.088 31.700 0.118 0.000 0.785 65 E N 1.947 122.174 120.200 0.045 0.000 2.153 65 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 65 E C 1.704 178.320 176.600 0.027 0.000 0.988 65 E CA 0.928 57.350 56.400 0.036 0.000 0.811 65 E CB 0.073 29.787 29.700 0.023 0.000 0.746 65 E HN 0.566 nan 8.360 nan 0.000 0.466 66 Q N 0.355 120.169 119.800 0.023 0.000 2.084 66 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 66 Q C 2.196 178.193 176.000 -0.004 0.000 0.978 66 Q CA 1.072 56.883 55.803 0.013 0.000 0.844 66 Q CB 0.070 28.819 28.738 0.017 0.000 0.898 66 Q HN 0.319 nan 8.270 nan 0.000 0.426 67 L N 0.272 121.484 121.223 -0.019 0.000 2.027 67 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 67 L C 2.486 179.270 176.870 -0.143 0.000 1.074 67 L CA 0.794 55.568 54.840 -0.109 0.000 0.745 67 L CB -0.727 41.216 42.059 -0.193 0.000 0.898 67 L HN 0.278 nan 8.230 nan 0.000 0.433 68 L N 0.291 121.478 121.223 -0.060 0.000 2.042 68 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 68 L C 2.776 179.647 176.870 0.002 0.000 1.076 68 L CA 1.531 56.367 54.840 -0.008 0.000 0.749 68 L CB -1.453 40.644 42.059 0.063 0.000 0.893 68 L HN 0.311 nan 8.230 nan 0.000 0.432 69 G N -0.117 108.687 108.800 0.007 0.000 2.440 69 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 69 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 69 G C 1.597 176.506 174.900 0.016 0.000 1.154 69 G CA 1.051 46.160 45.100 0.015 0.000 0.767 69 G HN 0.200 nan 8.290 nan 0.000 0.552 70 V N 0.843 120.757 119.914 0.000 0.000 2.307 70 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 70 V C 2.934 179.052 176.094 0.040 0.000 1.045 70 V CA 1.553 63.858 62.300 0.009 0.000 1.024 70 V CB -0.464 31.350 31.823 -0.016 0.000 0.651 70 V HN 0.340 nan 8.190 nan 0.000 0.449 71 L N -0.388 120.842 121.223 0.013 0.000 2.046 71 L HA -0.239 4.100 4.340 -0.000 0.000 0.208 71 L C 2.641 179.571 176.870 0.101 0.000 1.077 71 L CA 1.728 56.608 54.840 0.067 0.000 0.747 71 L CB -0.578 41.479 42.059 -0.003 0.000 0.896 71 L HN 0.351 nan 8.230 nan 0.000 0.432 72 Q N 0.274 120.112 119.800 0.064 0.000 2.084 72 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 72 Q C 2.282 178.320 176.000 0.063 0.000 0.978 72 Q CA 1.619 57.458 55.803 0.060 0.000 0.844 72 Q CB -0.078 28.688 28.738 0.046 0.000 0.898 72 Q HN 0.234 nan 8.270 nan 0.000 0.426 73 R N -1.291 119.251 120.500 0.071 0.000 2.081 73 R HA -0.173 4.166 4.340 -0.000 0.000 0.235 73 R C 2.113 178.479 176.300 0.109 0.000 1.131 73 R CA 1.482 57.626 56.100 0.074 0.000 0.960 73 R CB -0.448 29.893 30.300 0.069 0.000 0.856 73 R HN 0.362 nan 8.270 nan 0.000 0.436 74 Y N 1.579 121.878 120.300 -0.003 0.000 2.181 74 Y HA -0.270 4.280 4.550 -0.001 0.000 0.288 74 Y C 2.402 178.299 175.900 -0.005 0.000 1.146 74 Y CA 1.749 59.844 58.100 -0.008 0.000 1.164 74 Y CB -0.362 38.093 38.460 -0.010 0.000 0.982 74 Y HN 0.102 nan 8.280 nan 0.000 0.515 75 Q N -0.198 119.559 119.800 -0.072 0.000 2.050 75 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 75 Q C 1.655 177.604 176.000 -0.084 0.000 0.980 75 Q CA 1.911 57.630 55.803 -0.140 0.000 0.840 75 Q CB -0.121 28.596 28.738 -0.035 0.000 0.898 75 Q HN 0.451 nan 8.270 nan 0.000 0.424 76 D N 0.594 120.990 120.400 -0.007 0.000 2.149 76 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 76 D C 1.926 178.219 176.300 -0.012 0.000 0.990 76 D CA 0.867 54.887 54.000 0.034 0.000 0.839 76 D CB -0.232 40.587 40.800 0.032 0.000 0.948 76 D HN 0.257 nan 8.370 nan 0.000 0.460 77 L N 0.321 121.510 121.223 -0.057 0.000 2.027 77 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 77 L C 2.294 179.097 176.870 -0.111 0.000 1.074 77 L CA 1.548 56.346 54.840 -0.071 0.000 0.745 77 L CB -0.435 41.597 42.059 -0.044 0.000 0.898 77 L HN 0.017 nan 8.230 nan 0.000 0.433 78 C N -0.349 118.809 119.300 -0.237 0.000 2.401 78 C HA -0.253 4.207 4.460 -0.000 0.000 0.276 78 C C 2.665 177.645 174.990 -0.017 0.000 1.233 78 C CA 1.341 60.220 59.018 -0.231 0.000 1.753 78 C CB -1.533 25.933 27.740 -0.455 0.000 2.029 78 C HN 0.740 nan 8.230 nan 0.000 0.478 79 H N 0.933 119.935 119.070 -0.115 0.000 2.265 79 H HA -0.164 4.392 4.556 -0.000 0.000 0.295 79 H C 2.026 177.389 175.328 0.058 0.000 1.084 79 H CA 1.869 57.895 56.048 -0.037 0.000 1.261 79 H CB -0.131 29.603 29.762 -0.048 0.000 1.360 79 H HN 0.424 nan 8.280 nan 0.000 0.487 80 N N 0.376 119.070 118.700 -0.011 0.000 2.104 80 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 80 N C 2.143 177.729 175.510 0.126 0.000 1.024 80 N CA 1.282 54.314 53.050 -0.030 0.000 0.853 80 N CB -0.484 37.973 38.487 -0.050 0.000 1.008 80 N HN 0.219 nan 8.380 nan 0.000 0.424 81 V N 0.621 120.605 119.914 0.116 0.000 2.358 81 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 81 V C 2.013 178.260 176.094 0.254 0.000 1.047 81 V CA 1.248 63.641 62.300 0.154 0.000 1.035 81 V CB -0.767 30.985 31.823 -0.118 0.000 0.658 81 V HN 0.235 nan 8.190 nan 0.000 0.452 82 Y N 0.578 120.933 120.300 0.092 0.000 2.081 82 Y HA -0.373 4.177 4.550 -0.000 0.000 0.280 82 Y C 2.666 178.651 175.900 0.142 0.000 1.163 82 Y CA 2.352 60.517 58.100 0.108 0.000 1.135 82 Y CB -0.602 37.905 38.460 0.078 0.000 0.970 82 Y HN 0.249 nan 8.280 nan 0.000 0.498 83 C N 0.176 119.692 119.300 0.361 0.000 2.425 83 C HA -0.210 4.250 4.460 -0.000 0.000 0.277 83 C C 2.594 177.654 174.990 0.118 0.000 1.280 83 C CA 1.436 60.596 59.018 0.238 0.000 1.744 83 C CB -1.201 26.666 27.740 0.211 0.000 1.989 83 C HN 0.646 nan 8.230 nan 0.000 0.491 84 Q N 0.484 120.378 119.800 0.157 0.000 2.083 84 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 84 Q C 2.545 178.554 176.000 0.015 0.000 0.969 84 Q CA 1.466 57.325 55.803 0.093 0.000 0.838 84 Q CB -0.314 28.574 28.738 0.250 0.000 0.900 84 Q HN 0.715 nan 8.270 nan 0.000 0.436 85 A N 1.281 124.227 122.820 0.210 0.000 1.940 85 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 85 A C 1.866 179.420 177.584 -0.049 0.000 1.176 85 A CA 1.344 53.463 52.037 0.137 0.000 0.631 85 A CB -0.298 18.803 19.000 0.169 0.000 0.814 85 A HN 0.212 nan 8.150 nan 0.000 0.446 86 E N -0.563 119.573 120.200 -0.107 0.000 2.204 86 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 86 E C 2.035 178.587 176.600 -0.081 0.000 0.989 86 E CA 1.411 57.740 56.400 -0.118 0.000 0.824 86 E CB -0.611 29.020 29.700 -0.114 0.000 0.756 86 E HN 0.593 nan 8.360 nan 0.000 0.477 87 T N 1.693 116.218 114.554 -0.049 0.000 2.746 87 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 87 T C 2.092 176.765 174.700 -0.046 0.000 1.039 87 T CA 0.857 62.949 62.100 -0.013 0.000 1.142 87 T CB -0.137 68.734 68.868 0.006 0.000 0.866 87 T HN 0.130 nan 8.240 nan 0.000 0.444 88 I N 0.751 121.257 120.570 -0.107 0.000 2.179 88 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 88 I C 2.775 178.883 176.117 -0.014 0.000 1.088 88 I CA 1.313 62.564 61.300 -0.082 0.000 1.357 88 I CB -0.468 37.437 38.000 -0.158 0.000 1.051 88 I HN 0.134 nan 8.210 nan 0.000 0.409 89 R N 0.377 120.857 120.500 -0.033 0.000 2.091 89 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 89 R C 2.345 178.616 176.300 -0.049 0.000 1.136 89 R CA 2.006 58.092 56.100 -0.024 0.000 0.959 89 R CB -0.856 29.420 30.300 -0.040 0.000 0.856 89 R HN 0.389 nan 8.270 nan 0.000 0.437 90 T N 0.983 115.470 114.554 -0.112 0.000 2.674 90 T HA -0.099 4.250 4.350 -0.000 0.000 0.265 90 T C 2.072 176.705 174.700 -0.111 0.000 1.039 90 T CA 1.448 63.426 62.100 -0.203 0.000 1.150 90 T CB -0.235 68.329 68.868 -0.507 0.000 0.864 90 T HN -0.004 nan 8.240 nan 0.000 0.427 91 V N 1.382 121.283 119.914 -0.021 0.000 2.324 91 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 91 V C 2.316 178.449 176.094 0.065 0.000 1.060 91 V CA 1.637 63.983 62.300 0.077 0.000 1.042 91 V CB -0.645 31.258 31.823 0.134 0.000 0.650 91 V HN 0.486 nan 8.190 nan 0.000 0.450 92 I N 0.017 120.618 120.570 0.051 0.000 2.235 92 I HA -0.100 4.070 4.170 -0.000 0.000 0.241 92 I C 2.689 178.811 176.117 0.009 0.000 1.085 92 I CA 1.220 62.544 61.300 0.041 0.000 1.378 92 I CB -0.698 37.332 38.000 0.050 0.000 1.076 92 I HN 0.246 nan 8.210 nan 0.000 0.415 93 A N 1.672 124.493 122.820 0.003 0.000 1.940 93 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 93 A C 2.209 179.793 177.584 0.000 0.000 1.176 93 A CA 1.817 53.856 52.037 0.003 0.000 0.631 93 A CB -1.050 17.949 19.000 -0.003 0.000 0.814 93 A HN 0.649 nan 8.150 nan 0.000 0.446 94 I N -4.569 115.997 120.570 -0.006 0.000 3.444 94 I HA 0.125 4.295 4.170 -0.000 0.000 0.287 94 I C 1.361 177.488 176.117 0.017 0.000 1.302 94 I CA 0.701 62.004 61.300 0.006 0.000 1.368 94 I CB -0.090 37.914 38.000 0.007 0.000 1.048 94 I HN 0.111 nan 8.210 nan 0.000 0.487 95 R N 0.529 121.035 120.500 0.010 0.000 2.535 95 R HA 0.457 4.797 4.340 -0.000 0.000 0.323 95 R C 0.207 176.496 176.300 -0.019 0.000 0.979 95 R CA -0.406 55.696 56.100 0.005 0.000 1.120 95 R CB 0.697 31.006 30.300 0.014 0.000 1.306 95 R HN 0.276 nan 8.270 nan 0.000 0.540 96 I N 4.506 125.062 120.570 -0.023 0.000 2.662 96 I HA 0.000 4.170 4.170 -0.000 0.000 0.285 96 I C -1.564 174.547 176.117 -0.010 0.000 1.161 96 I CA -1.086 60.189 61.300 -0.040 0.000 1.415 96 I CB 0.357 38.348 38.000 -0.016 0.000 1.385 96 I HN -0.075 nan 8.210 nan 0.000 0.552 97 P HA 0.114 nan 4.420 nan 0.000 0.282 97 P C -0.506 176.805 177.300 0.018 0.000 1.287 97 P CA -0.704 62.392 63.100 -0.007 0.000 0.792 97 P CB 0.494 32.178 31.700 -0.026 0.000 1.163 98 E N 0.017 120.231 120.200 0.022 0.000 2.708 98 E HA -0.183 4.166 4.350 -0.000 0.000 0.260 98 E C -0.225 176.415 176.600 0.066 0.000 0.937 98 E CA 0.300 56.729 56.400 0.048 0.000 0.953 98 E CB -0.099 29.620 29.700 0.032 0.000 0.915 98 E HN 0.415 nan 8.360 nan 0.000 0.487 99 H N 4.128 123.209 119.070 0.017 0.000 2.886 99 H HA 0.179 4.735 4.556 -0.000 0.000 0.329 99 H C -0.631 174.707 175.328 0.016 0.000 1.044 99 H CA 0.537 56.600 56.048 0.024 0.000 1.456 99 H CB 0.477 30.255 29.762 0.026 0.000 1.464 99 H HN 0.370 nan 8.280 nan 0.000 0.573 100 K N 3.090 123.333 120.400 -0.262 0.000 2.533 100 K HA 0.144 4.463 4.320 -0.000 0.000 0.272 100 K C -0.249 176.239 176.600 -0.186 0.000 0.985 100 K CA -0.948 55.278 56.287 -0.102 0.000 0.876 100 K CB 1.682 34.147 32.500 -0.059 0.000 1.452 100 K HN 0.551 nan 8.250 nan 0.000 0.439 101 E N 1.717 121.886 120.200 -0.052 0.000 2.444 101 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 101 E C -0.405 176.173 176.600 -0.038 0.000 1.041 101 E CA 0.358 56.737 56.400 -0.036 0.000 0.883 101 E CB 0.336 30.045 29.700 0.015 0.000 1.024 101 E HN 0.600 nan 8.360 nan 0.000 0.470 102 E N -0.950 119.220 120.200 -0.050 0.000 2.454 102 E HA 0.249 4.598 4.350 -0.000 0.000 0.279 102 E C -0.882 175.690 176.600 -0.046 0.000 1.029 102 E CA -0.733 55.645 56.400 -0.037 0.000 0.831 102 E CB 0.724 30.410 29.700 -0.023 0.000 1.405 102 E HN -0.221 nan 8.360 nan 0.000 0.463 103 D N 0.037 120.414 120.400 -0.038 0.000 2.686 103 D HA -0.155 4.485 4.640 -0.000 0.000 0.235 103 D C -0.651 175.618 176.300 -0.051 0.000 1.160 103 D CA 0.740 54.716 54.000 -0.041 0.000 0.645 103 D CB -1.331 39.446 40.800 -0.038 0.000 1.039 103 D HN 0.505 nan 8.370 nan 0.000 0.423 104 N N -0.147 118.523 118.700 -0.050 0.000 2.275 104 N HA 0.177 4.917 4.740 -0.000 0.000 0.236 104 N C 1.661 177.146 175.510 -0.042 0.000 1.154 104 N CA -0.188 52.830 53.050 -0.053 0.000 0.866 104 N CB 0.201 38.656 38.487 -0.052 0.000 1.093 104 N HN 0.382 nan 8.380 nan 0.000 0.515 105 L N -0.456 120.740 121.223 -0.044 0.000 2.027 105 L HA 0.019 4.359 4.340 -0.000 0.000 0.206 105 L C 2.462 179.300 176.870 -0.054 0.000 1.074 105 L CA 1.551 56.366 54.840 -0.042 0.000 0.745 105 L CB -0.645 41.389 42.059 -0.041 0.000 0.898 105 L HN 0.165 nan 8.230 nan 0.000 0.433 106 G N -0.312 108.445 108.800 -0.070 0.000 2.408 106 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 106 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 106 G C 1.611 176.449 174.900 -0.104 0.000 1.150 106 G CA 0.792 45.838 45.100 -0.089 0.000 0.776 106 G HN 0.167 nan 8.290 nan 0.000 0.542 107 V N 1.593 121.442 119.914 -0.108 0.000 2.392 107 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 107 V C 3.306 179.305 176.094 -0.160 0.000 1.059 107 V CA 2.032 64.232 62.300 -0.168 0.000 1.051 107 V CB -0.804 30.951 31.823 -0.114 0.000 0.658 107 V HN 0.479 nan 8.190 nan 0.000 0.455 108 A N -0.258 122.536 122.820 -0.043 0.000 1.933 108 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 108 A C 2.368 179.956 177.584 0.005 0.000 1.175 108 A CA 1.927 53.979 52.037 0.026 0.000 0.628 108 A CB -0.578 18.436 19.000 0.023 0.000 0.814 108 A HN 0.365 nan 8.150 nan 0.000 0.444 109 V N -0.095 119.796 119.914 -0.038 0.000 2.343 109 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 109 V C 2.618 178.687 176.094 -0.041 0.000 1.051 109 V CA 2.268 64.546 62.300 -0.037 0.000 1.036 109 V CB -1.040 30.744 31.823 -0.065 0.000 0.654 109 V HN 0.629 nan 8.190 nan 0.000 0.451 110 Q N -0.982 118.753 119.800 -0.109 0.000 2.050 110 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 110 Q C 2.393 178.340 176.000 -0.088 0.000 0.980 110 Q CA 1.823 57.544 55.803 -0.137 0.000 0.840 110 Q CB -0.266 28.320 28.738 -0.253 0.000 0.898 110 Q HN 0.703 nan 8.270 nan 0.000 0.424 111 H N 0.017 119.094 119.070 0.012 0.000 2.321 111 H HA -0.073 4.482 4.556 -0.000 0.000 0.300 111 H C 2.099 177.441 175.328 0.024 0.000 1.087 111 H CA 1.451 57.510 56.048 0.018 0.000 1.319 111 H CB -0.540 29.230 29.762 0.013 0.000 1.379 111 H HN 0.342 nan 8.280 nan 0.000 0.501 112 A N 0.712 123.610 122.820 0.130 0.000 1.917 112 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 112 A C 2.865 180.497 177.584 0.079 0.000 1.182 112 A CA 2.122 54.210 52.037 0.085 0.000 0.633 112 A CB -0.924 18.110 19.000 0.056 0.000 0.819 112 A HN 0.245 nan 8.150 nan 0.000 0.448 113 V N -0.281 119.677 119.914 0.074 0.000 2.453 113 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 113 V C 2.499 178.653 176.094 0.101 0.000 1.048 113 V CA 1.635 63.990 62.300 0.092 0.000 1.049 113 V CB -0.674 31.206 31.823 0.095 0.000 0.672 113 V HN 0.549 nan 8.190 nan 0.000 0.457 114 L N -0.274 121.007 121.223 0.096 0.000 2.083 114 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 114 L C 2.572 179.494 176.870 0.087 0.000 1.083 114 L CA 1.688 56.584 54.840 0.094 0.000 0.752 114 L CB -0.525 41.601 42.059 0.112 0.000 0.899 114 L HN 0.278 nan 8.230 nan 0.000 0.433 115 K N 0.706 121.160 120.400 0.090 0.000 2.032 115 K HA -0.204 4.115 4.320 -0.000 0.000 0.209 115 K C 2.088 178.730 176.600 0.069 0.000 1.048 115 K CA 1.814 58.145 56.287 0.073 0.000 0.927 115 K CB -0.156 32.384 32.500 0.067 0.000 0.712 115 K HN 0.410 nan 8.250 nan 0.000 0.441 116 I N -1.673 118.942 120.570 0.076 0.000 2.493 116 I HA -0.174 3.995 4.170 -0.000 0.000 0.254 116 I C 1.846 178.013 176.117 0.083 0.000 1.160 116 I CA 1.255 62.601 61.300 0.076 0.000 1.445 116 I CB -0.399 37.648 38.000 0.078 0.000 1.086 116 I HN 0.092 nan 8.210 nan 0.000 0.433 117 I N 1.930 122.556 120.570 0.095 0.000 2.252 117 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 117 I C 2.166 178.320 176.117 0.061 0.000 1.102 117 I CA 1.366 62.725 61.300 0.098 0.000 1.385 117 I CB -0.591 37.472 38.000 0.104 0.000 1.064 117 I HN 0.199 nan 8.210 nan 0.000 0.414 118 D N 0.733 121.165 120.400 0.053 0.000 2.133 118 D HA -0.256 4.383 4.640 -0.000 0.000 0.195 118 D C 1.996 178.330 176.300 0.055 0.000 0.997 118 D CA 1.327 55.355 54.000 0.045 0.000 0.840 118 D CB -0.243 40.586 40.800 0.049 0.000 0.947 118 D HN 0.425 nan 8.370 nan 0.000 0.452 119 E N -0.111 120.125 120.200 0.061 0.000 2.072 119 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 119 E C 2.147 178.789 176.600 0.070 0.000 0.985 119 E CA 0.305 56.744 56.400 0.066 0.000 0.801 119 E CB -0.064 29.676 29.700 0.067 0.000 0.750 119 E HN 0.123 nan 8.360 nan 0.000 0.452 120 L N 1.525 122.783 121.223 0.058 0.000 2.012 120 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 120 L C 1.934 178.835 176.870 0.052 0.000 1.073 120 L CA 1.960 56.824 54.840 0.041 0.000 0.748 120 L CB -0.339 41.733 42.059 0.021 0.000 0.891 120 L HN 0.116 nan 8.230 nan 0.000 0.431 121 E N -0.483 119.750 120.200 0.055 0.000 2.028 121 E HA -0.183 4.166 4.350 -0.000 0.000 0.191 121 E C 2.108 178.795 176.600 0.145 0.000 0.988 121 E CA 1.381 57.836 56.400 0.092 0.000 0.799 121 E CB -0.075 29.614 29.700 -0.019 0.000 0.755 121 E HN 0.431 nan 8.360 nan 0.000 0.447 122 I N 1.250 121.885 120.570 0.109 0.000 2.270 122 I HA -0.131 4.039 4.170 -0.000 0.000 0.239 122 I C 2.116 178.286 176.117 0.088 0.000 1.080 122 I CA 1.084 62.450 61.300 0.110 0.000 1.383 122 I CB -0.963 37.090 38.000 0.089 0.000 1.097 122 I HN -0.032 nan 8.210 nan 0.000 0.420 123 K N 0.745 121.191 120.400 0.077 0.000 1.979 123 K HA -0.017 4.303 4.320 -0.000 0.000 0.213 123 K C 2.022 178.666 176.600 0.074 0.000 1.036 123 K CA 1.766 58.093 56.287 0.067 0.000 0.954 123 K CB -1.253 31.288 32.500 0.069 0.000 0.743 123 K HN 0.196 nan 8.250 nan 0.000 0.443 124 T N 3.107 117.723 114.554 0.104 0.000 2.653 124 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 124 T C 1.983 176.739 174.700 0.095 0.000 1.035 124 T CA 1.495 63.678 62.100 0.140 0.000 1.154 124 T CB -0.278 68.678 68.868 0.147 0.000 0.862 124 T HN 0.130 nan 8.240 nan 0.000 0.441 125 L N 0.275 121.537 121.223 0.065 0.000 2.509 125 L HA 0.246 4.586 4.340 -0.000 0.000 0.222 125 L C 1.849 178.709 176.870 -0.017 0.000 1.123 125 L CA 0.250 55.101 54.840 0.019 0.000 0.856 125 L CB -0.731 41.355 42.059 0.045 0.000 0.985 125 L HN 0.504 nan 8.230 nan 0.000 0.456 126 G N 1.102 109.919 108.800 0.029 0.000 2.390 126 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.299 126 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.299 126 G C 1.026 175.922 174.900 -0.006 0.000 1.002 126 G CA 0.704 45.821 45.100 0.028 0.000 0.979 126 G HN 0.540 nan 8.290 nan 0.000 0.513 127 S N -1.234 114.480 115.700 0.024 0.000 2.522 127 S HA 0.366 4.836 4.470 -0.000 0.000 0.227 127 S C 1.556 176.274 174.600 0.198 0.000 0.986 127 S CA 0.815 59.016 58.200 0.002 0.000 0.929 127 S CB 0.381 63.575 63.200 -0.011 0.000 0.769 127 S HN 1.537 nan 8.310 nan 0.000 0.529 128 G N 0.896 109.806 108.800 0.183 0.000 2.572 128 G HA2 0.382 4.342 3.960 -0.000 0.000 0.261 128 G HA3 0.382 4.342 3.960 -0.000 0.000 0.261 128 G C 0.278 175.272 174.900 0.156 0.000 1.197 128 G CA -0.547 44.646 45.100 0.156 0.000 0.870 128 G HN 0.449 nan 8.290 nan 0.000 0.548 129 E N -0.116 120.127 120.200 0.071 0.000 2.158 129 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 129 E C 0.252 176.869 176.600 0.029 0.000 0.982 129 E CA 0.848 57.254 56.400 0.010 0.000 0.823 129 E CB 0.101 29.785 29.700 -0.026 0.000 0.766 129 E HN 0.393 nan 8.360 nan 0.000 0.468 130 K N 0.393 120.818 120.400 0.042 0.000 2.464 130 K HA 0.434 4.754 4.320 -0.000 0.000 0.253 130 K C -1.056 175.572 176.600 0.047 0.000 0.933 130 K CA -0.527 55.783 56.287 0.039 0.000 0.801 130 K CB 2.465 34.980 32.500 0.024 0.000 1.271 130 K HN -0.169 nan 8.250 nan 0.000 0.430 131 S N 0.531 116.258 115.700 0.044 0.000 2.610 131 S HA 0.401 4.871 4.470 -0.000 0.000 0.273 131 S C 0.432 175.051 174.600 0.032 0.000 1.274 131 S CA -0.782 57.443 58.200 0.041 0.000 1.023 131 S CB 1.348 64.571 63.200 0.038 0.000 0.962 131 S HN 0.733 nan 8.310 nan 0.000 0.523 132 G N 0.826 109.644 108.800 0.030 0.000 2.631 132 G HA2 0.227 4.187 3.960 -0.000 0.000 0.271 132 G HA3 0.227 4.187 3.960 -0.000 0.000 0.271 132 G C 0.980 175.891 174.900 0.019 0.000 1.302 132 G CA 0.018 45.132 45.100 0.024 0.000 1.002 132 G HN 0.774 nan 8.290 nan 0.000 0.519 133 S N -1.320 114.390 115.700 0.016 0.000 2.607 133 S HA 0.090 4.560 4.470 -0.000 0.000 0.224 133 S C 2.067 176.674 174.600 0.011 0.000 0.969 133 S CA 0.895 59.103 58.200 0.012 0.000 0.927 133 S CB -0.097 63.109 63.200 0.010 0.000 0.772 133 S HN 0.831 nan 8.310 nan 0.000 0.533 134 G N 0.795 109.604 108.800 0.013 0.000 2.421 134 G HA2 0.418 4.378 3.960 -0.000 0.000 0.217 134 G HA3 0.418 4.378 3.960 -0.000 0.000 0.217 134 G C 1.003 175.908 174.900 0.009 0.000 1.143 134 G CA 0.226 45.333 45.100 0.012 0.000 0.784 134 G HN 1.337 nan 8.290 nan 0.000 0.541 135 G N -1.062 107.745 108.800 0.012 0.000 2.660 135 G HA2 0.374 4.333 3.960 -0.000 0.000 0.215 135 G HA3 0.374 4.333 3.960 -0.000 0.000 0.215 135 G C -0.123 174.783 174.900 0.010 0.000 1.345 135 G CA -0.150 44.956 45.100 0.009 0.000 0.877 135 G HN 1.422 nan 8.290 nan 0.000 0.549 136 A N 0.465 123.287 122.820 0.003 0.000 2.316 136 A HA 0.786 5.106 4.320 -0.000 0.000 0.324 136 A C -0.818 176.746 177.584 -0.033 0.000 1.375 136 A CA -0.366 51.670 52.037 -0.003 0.000 0.882 136 A CB 1.154 20.161 19.000 0.013 0.000 1.152 136 A HN 0.675 nan 8.150 nan 0.000 0.512 137 P HA 0.088 nan 4.420 nan 0.000 0.251 137 P C 0.573 177.765 177.300 -0.180 0.000 1.223 137 P CA 0.495 63.537 63.100 -0.097 0.000 0.796 137 P CB 0.318 31.968 31.700 -0.085 0.000 1.068 138 T N 1.218 115.679 114.554 -0.156 0.000 2.897 138 T HA 0.227 4.577 4.350 -0.000 0.000 0.294 138 T C -1.552 173.079 174.700 -0.114 0.000 1.004 138 T CA -1.625 60.368 62.100 -0.178 0.000 1.106 138 T CB 0.651 69.472 68.868 -0.077 0.000 0.949 138 T HN -0.148 nan 8.240 nan 0.000 0.520 139 P HA 0.103 nan 4.420 nan 0.000 0.216 139 P C -0.101 177.136 177.300 -0.107 0.000 1.150 139 P CA 0.658 63.684 63.100 -0.123 0.000 0.837 139 P CB 0.209 31.826 31.700 -0.140 0.000 0.786 140 I N -3.003 117.540 120.570 -0.045 0.000 2.918 140 I HA 0.596 4.766 4.170 -0.000 0.000 0.301 140 I C -0.245 175.947 176.117 0.125 0.000 1.312 140 I CA -1.009 60.308 61.300 0.028 0.000 1.007 140 I CB 1.862 39.870 38.000 0.014 0.000 1.281 140 I HN -0.150 nan 8.210 nan 0.000 0.440 141 G N 3.705 112.580 108.800 0.125 0.000 2.820 141 G HA2 0.442 4.401 3.960 -0.000 0.000 0.291 141 G HA3 0.442 4.401 3.960 -0.000 0.000 0.291 141 G C 0.482 175.353 174.900 -0.049 0.000 1.323 141 G CA -0.283 44.850 45.100 0.055 0.000 1.055 141 G HN 0.738 nan 8.290 nan 0.000 0.520 142 M N -0.705 118.705 119.600 -0.317 0.000 2.153 142 M HA -0.175 4.305 4.480 -0.000 0.000 0.253 142 M C 0.800 176.763 176.300 -0.563 0.000 1.081 142 M CA 1.797 56.735 55.300 -0.603 0.000 1.076 142 M CB -0.455 31.548 32.600 -0.995 0.000 1.350 142 M HN 0.488 nan 8.290 nan 0.000 0.401 143 Y N -0.710 119.606 120.300 0.026 0.000 2.897 143 Y HA 0.527 5.077 4.550 -0.000 0.000 0.372 143 Y C 1.500 177.463 175.900 0.105 0.000 1.034 143 Y CA -0.323 57.800 58.100 0.039 0.000 1.627 143 Y CB -0.982 37.489 38.460 0.017 0.000 1.474 143 Y HN 0.256 nan 8.280 nan 0.000 0.517 144 A N 0.298 123.231 122.820 0.189 0.000 1.898 144 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 144 A C 2.133 179.863 177.584 0.244 0.000 1.181 144 A CA 1.102 53.307 52.037 0.280 0.000 0.620 144 A CB -0.520 18.668 19.000 0.314 0.000 0.819 144 A HN 0.662 nan 8.150 nan 0.000 0.442 145 L N -0.952 120.377 121.223 0.176 0.000 1.963 145 L HA -0.302 4.038 4.340 -0.000 0.000 0.220 145 L C 2.838 179.790 176.870 0.136 0.000 1.076 145 L CA 2.278 57.207 54.840 0.148 0.000 0.772 145 L CB -0.389 41.739 42.059 0.114 0.000 0.892 145 L HN 0.472 nan 8.230 nan 0.000 0.435 146 R N 0.291 120.866 120.500 0.126 0.000 2.103 146 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 146 R C 2.045 178.385 176.300 0.066 0.000 1.142 146 R CA 1.959 58.109 56.100 0.083 0.000 0.960 146 R CB -0.284 30.067 30.300 0.085 0.000 0.858 146 R HN 0.469 nan 8.270 nan 0.000 0.439 147 E N -1.198 119.083 120.200 0.135 0.000 2.072 147 E HA -0.238 4.111 4.350 -0.000 0.000 0.191 147 E C 1.781 178.357 176.600 -0.040 0.000 0.985 147 E CA 1.371 57.865 56.400 0.157 0.000 0.801 147 E CB -0.408 29.507 29.700 0.359 0.000 0.750 147 E HN 0.419 nan 8.360 nan 0.000 0.452 148 Y N 1.817 121.848 120.300 -0.447 0.000 2.114 148 Y HA -0.200 4.350 4.550 0.000 0.000 0.284 148 Y C 1.944 177.560 175.900 -0.473 0.000 1.143 148 Y CA 1.444 58.925 58.100 -1.031 0.000 1.135 148 Y CB -0.317 37.633 38.460 -0.851 0.000 0.980 148 Y HN -0.080 nan 8.280 nan 0.000 0.499 149 L N -0.810 120.204 121.223 -0.350 0.000 2.131 149 L HA -0.202 4.137 4.340 -0.000 0.000 0.210 149 L C 2.807 179.520 176.870 -0.263 0.000 1.092 149 L CA 1.589 56.222 54.840 -0.344 0.000 0.759 149 L CB -0.781 41.205 42.059 -0.121 0.000 0.903 149 L HN 0.259 nan 8.230 nan 0.000 0.435 150 S N -0.371 115.226 115.700 -0.172 0.000 2.371 150 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 150 S C 2.149 176.684 174.600 -0.108 0.000 1.029 150 S CA 1.044 59.182 58.200 -0.103 0.000 0.978 150 S CB -0.017 63.160 63.200 -0.038 0.000 0.833 150 S HN 0.411 nan 8.310 nan 0.000 0.466 151 A N 1.740 124.484 122.820 -0.127 0.000 1.877 151 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 151 A C 2.250 179.750 177.584 -0.139 0.000 1.186 151 A CA 1.493 53.484 52.037 -0.077 0.000 0.620 151 A CB -0.702 18.309 19.000 0.019 0.000 0.822 151 A HN 0.572 nan 8.150 nan 0.000 0.443 152 R N 0.134 120.451 120.500 -0.304 0.000 2.075 152 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 152 R C 2.598 178.787 176.300 -0.185 0.000 1.126 152 R CA 1.792 57.714 56.100 -0.297 0.000 0.963 152 R CB -0.270 29.683 30.300 -0.579 0.000 0.858 152 R HN 0.694 nan 8.270 nan 0.000 0.435 153 S N -0.587 115.003 115.700 -0.182 0.000 2.383 153 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 153 S C 1.901 176.457 174.600 -0.073 0.000 1.030 153 S CA 1.788 59.920 58.200 -0.113 0.000 1.002 153 S CB -0.606 62.534 63.200 -0.100 0.000 0.829 153 S HN 0.284 nan 8.310 nan 0.000 0.467 154 T N 2.381 116.895 114.554 -0.066 0.000 2.652 154 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 154 T C 1.909 176.591 174.700 -0.029 0.000 1.039 154 T CA 1.717 63.794 62.100 -0.038 0.000 1.153 154 T CB -0.723 68.130 68.868 -0.025 0.000 0.863 154 T HN 0.313 nan 8.240 nan 0.000 0.428 155 V N 1.417 121.314 119.914 -0.030 0.000 2.343 155 V HA -0.191 3.928 4.120 -0.000 0.000 0.247 155 V C 2.454 178.540 176.094 -0.013 0.000 1.051 155 V CA 1.758 64.050 62.300 -0.014 0.000 1.036 155 V CB -0.695 31.125 31.823 -0.005 0.000 0.654 155 V HN 0.556 nan 8.190 nan 0.000 0.451 156 E N -0.106 120.077 120.200 -0.028 0.000 2.049 156 E HA -0.279 4.070 4.350 -0.000 0.000 0.198 156 E C 2.061 178.649 176.600 -0.020 0.000 1.007 156 E CA 1.664 58.049 56.400 -0.025 0.000 0.809 156 E CB -0.251 29.423 29.700 -0.043 0.000 0.749 156 E HN 0.562 nan 8.360 nan 0.000 0.450 157 D N 0.433 120.818 120.400 -0.024 0.000 2.117 157 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 157 D C 1.764 178.056 176.300 -0.012 0.000 0.987 157 D CA 1.063 55.052 54.000 -0.019 0.000 0.829 157 D CB -0.040 40.748 40.800 -0.020 0.000 0.961 157 D HN 0.071 nan 8.370 nan 0.000 0.460 158 K N -0.018 120.377 120.400 -0.010 0.000 2.147 158 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 158 K C 2.220 178.819 176.600 -0.001 0.000 1.049 158 K CA 0.505 56.789 56.287 -0.004 0.000 0.936 158 K CB 0.038 32.537 32.500 -0.002 0.000 0.722 158 K HN 0.162 nan 8.250 nan 0.000 0.446 159 L N 0.242 121.465 121.223 -0.000 0.000 2.162 159 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 159 L C 1.975 178.845 176.870 -0.000 0.000 1.086 159 L CA 0.731 55.574 54.840 0.004 0.000 0.778 159 L CB -0.065 42.000 42.059 0.011 0.000 0.928 159 L HN 0.143 nan 8.230 nan 0.000 0.446 160 L N -0.728 120.493 121.223 -0.005 0.000 2.418 160 L HA 0.185 4.525 4.340 -0.000 0.000 0.218 160 L C 1.236 178.102 176.870 -0.007 0.000 1.125 160 L CA 0.288 55.123 54.840 -0.007 0.000 0.835 160 L CB -0.736 41.316 42.059 -0.011 0.000 0.953 160 L HN 0.378 nan 8.230 nan 0.000 0.454 173 G N 0.042 108.841 108.800 -0.001 0.000 2.684 173 G HA2 0.474 4.433 3.960 -0.000 0.000 0.255 173 G HA3 0.474 4.433 3.960 -0.000 0.000 0.255 173 G C 0.674 175.575 174.900 0.001 0.000 1.219 173 G CA 0.644 45.744 45.100 -0.000 0.000 0.901 173 G HN 1.366 nan 8.290 nan 0.000 0.548 174 S N -0.985 114.717 115.700 0.003 0.000 2.564 174 S HA 0.134 4.604 4.470 -0.000 0.000 0.278 174 S C 1.093 175.697 174.600 0.006 0.000 1.333 174 S CA -0.399 57.804 58.200 0.004 0.000 1.048 174 S CB 0.927 64.130 63.200 0.005 0.000 0.900 174 S HN 0.522 nan 8.310 nan 0.000 0.505 175 Q N 2.225 122.029 119.800 0.006 0.000 2.392 175 Q HA 0.092 4.432 4.340 -0.000 0.000 0.203 175 Q C 0.588 176.593 176.000 0.008 0.000 0.917 175 Q CA 0.041 55.848 55.803 0.007 0.000 0.939 175 Q CB -0.052 28.689 28.738 0.005 0.000 1.063 175 Q HN 0.672 nan 8.270 nan 0.000 0.516 176 S N 3.459 119.164 115.700 0.008 0.000 2.629 176 S HA 0.004 4.474 4.470 -0.000 0.000 0.302 176 S C -1.218 173.388 174.600 0.011 0.000 1.244 176 S CA -0.983 57.221 58.200 0.008 0.000 1.098 176 S CB 0.650 63.854 63.200 0.007 0.000 0.858 176 S HN 0.089 nan 8.310 nan 0.000 0.502 177 P HA -0.031 nan 4.420 nan 0.000 0.217 177 P C 1.405 178.711 177.300 0.011 0.000 1.151 177 P CA 0.869 63.976 63.100 0.012 0.000 0.828 177 P CB -0.114 31.591 31.700 0.009 0.000 0.788 178 S N 0.201 115.905 115.700 0.007 0.000 2.383 178 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 178 S C 1.892 176.496 174.600 0.005 0.000 1.030 178 S CA 0.931 59.133 58.200 0.004 0.000 1.002 178 S CB -1.116 62.085 63.200 0.002 0.000 0.829 178 S HN 0.075 nan 8.310 nan 0.000 0.467 179 L N 1.264 122.493 121.223 0.010 0.000 2.131 179 L HA 0.016 4.356 4.340 -0.000 0.000 0.210 179 L C 1.954 178.837 176.870 0.022 0.000 1.092 179 L CA 1.309 56.157 54.840 0.014 0.000 0.759 179 L CB -0.455 41.612 42.059 0.013 0.000 0.903 179 L HN 0.274 nan 8.230 nan 0.000 0.435 180 L N -1.208 120.032 121.223 0.029 0.000 2.156 180 L HA -0.089 4.250 4.340 -0.000 0.000 0.208 180 L C 2.163 179.056 176.870 0.038 0.000 1.095 180 L CA 1.574 56.447 54.840 0.054 0.000 0.770 180 L CB -0.511 41.585 42.059 0.062 0.000 0.914 180 L HN 0.259 nan 8.230 nan 0.000 0.439 181 L N -0.499 120.726 121.223 0.003 0.000 2.093 181 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 181 L C 2.548 179.380 176.870 -0.065 0.000 1.085 181 L CA 1.675 56.489 54.840 -0.043 0.000 0.755 181 L CB -0.503 41.539 42.059 -0.029 0.000 0.904 181 L HN 0.440 nan 8.230 nan 0.000 0.435 182 E N 0.542 120.727 120.200 -0.024 0.000 2.110 182 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 182 E C 2.240 178.838 176.600 -0.003 0.000 0.988 182 E CA 1.013 57.407 56.400 -0.010 0.000 0.804 182 E CB -0.034 29.671 29.700 0.009 0.000 0.745 182 E HN 0.295 nan 8.360 nan 0.000 0.458 183 L N 1.561 122.793 121.223 0.014 0.000 2.043 183 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 183 L C 2.519 179.387 176.870 -0.003 0.000 1.075 183 L CA 2.027 56.900 54.840 0.055 0.000 0.752 183 L CB -0.452 41.692 42.059 0.142 0.000 0.891 183 L HN 0.059 nan 8.230 nan 0.000 0.432 184 R N -1.354 118.999 120.500 -0.245 0.000 2.090 184 R HA -0.183 4.157 4.340 -0.000 0.000 0.228 184 R C 2.345 178.477 176.300 -0.280 0.000 1.110 184 R CA 1.286 56.986 56.100 -0.667 0.000 0.973 184 R CB -0.187 29.506 30.300 -1.013 0.000 0.869 184 R HN 0.391 nan 8.270 nan 0.000 0.440 185 Q N 0.742 120.458 119.800 -0.139 0.000 2.170 185 Q HA -0.069 4.271 4.340 -0.000 0.000 0.203 185 Q C 1.811 177.853 176.000 0.070 0.000 0.976 185 Q CA 1.503 57.284 55.803 -0.037 0.000 0.858 185 Q CB -0.090 28.637 28.738 -0.018 0.000 0.907 185 Q HN 0.448 nan 8.270 nan 0.000 0.433 186 I N 0.186 120.829 120.570 0.122 0.000 2.252 186 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 186 I C 1.444 177.814 176.117 0.421 0.000 1.102 186 I CA 1.213 62.691 61.300 0.298 0.000 1.385 186 I CB -0.265 37.858 38.000 0.204 0.000 1.064 186 I HN 0.163 nan 8.210 nan 0.000 0.414 187 D N 1.022 121.589 120.400 0.278 0.000 2.117 187 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 187 D C 2.231 178.639 176.300 0.179 0.000 0.982 187 D CA 1.581 55.755 54.000 0.289 0.000 0.828 187 D CB -0.102 40.838 40.800 0.233 0.000 0.967 187 D HN 0.336 nan 8.370 nan 0.000 0.464 188 A N 0.834 123.700 122.820 0.077 0.000 1.897 188 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 188 A C 1.821 179.529 177.584 0.206 0.000 1.181 188 A CA 1.410 53.464 52.037 0.027 0.000 0.620 188 A CB -0.313 18.593 19.000 -0.156 0.000 0.821 188 A HN -0.010 nan 8.150 nan 0.000 0.443 189 D N -0.951 119.544 120.400 0.158 0.000 2.178 189 D HA -0.067 4.573 4.640 -0.000 0.000 0.202 189 D C 1.445 177.724 176.300 -0.036 0.000 0.974 189 D CA 0.894 54.931 54.000 0.063 0.000 0.841 189 D CB -0.334 40.472 40.800 0.009 0.000 0.953 189 D HN 0.455 nan 8.370 nan 0.000 0.478 190 F N 0.177 120.166 119.950 0.065 0.000 2.234 190 F HA -0.085 4.442 4.527 -0.001 0.000 0.299 190 F C 2.326 178.094 175.800 -0.052 0.000 1.087 190 F CA 0.664 58.671 58.000 0.010 0.000 1.340 190 F CB -0.114 38.893 39.000 0.012 0.000 1.031 190 F HN -0.082 nan 8.300 nan 0.000 0.500 191 M N -0.888 118.786 119.600 0.124 0.000 2.200 191 M HA -0.106 4.374 4.480 -0.000 0.000 0.265 191 M C 2.319 178.608 176.300 -0.018 0.000 1.066 191 M CA 1.145 56.481 55.300 0.060 0.000 1.127 191 M CB -1.335 31.348 32.600 0.137 0.000 1.379 191 M HN 0.229 nan 8.290 nan 0.000 0.420 192 L N 0.954 122.171 121.223 -0.011 0.000 2.012 192 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 192 L C 2.232 178.997 176.870 -0.176 0.000 1.073 192 L CA 1.959 56.695 54.840 -0.174 0.000 0.748 192 L CB -0.611 41.350 42.059 -0.163 0.000 0.891 192 L HN 0.197 nan 8.230 nan 0.000 0.431 193 K N -1.002 119.288 120.400 -0.182 0.000 2.063 193 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 193 K C 1.935 178.394 176.600 -0.236 0.000 1.048 193 K CA 1.725 57.879 56.287 -0.221 0.000 0.928 193 K CB -0.483 31.827 32.500 -0.317 0.000 0.713 193 K HN 0.286 nan 8.250 nan 0.000 0.442 194 V N 2.108 121.875 119.914 -0.245 0.000 2.332 194 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 194 V C 2.055 177.934 176.094 -0.357 0.000 1.055 194 V CA 1.838 63.897 62.300 -0.401 0.000 1.038 194 V CB -0.523 31.118 31.823 -0.304 0.000 0.651 194 V HN 0.355 nan 8.190 nan 0.000 0.450 195 E N 0.173 120.235 120.200 -0.229 0.000 2.058 195 E HA -0.209 4.140 4.350 -0.000 0.000 0.194 195 E C 2.244 178.747 176.600 -0.162 0.000 0.997 195 E CA 1.424 57.715 56.400 -0.182 0.000 0.801 195 E CB -0.257 29.341 29.700 -0.169 0.000 0.746 195 E HN 0.512 nan 8.360 nan 0.000 0.450 196 L N 0.621 121.747 121.223 -0.161 0.000 2.027 196 L HA -0.127 4.212 4.340 -0.000 0.000 0.206 196 L C 2.689 179.504 176.870 -0.092 0.000 1.074 196 L CA 0.966 55.736 54.840 -0.115 0.000 0.745 196 L CB -0.561 41.427 42.059 -0.118 0.000 0.898 196 L HN 0.129 nan 8.230 nan 0.000 0.433 197 A N 0.538 123.267 122.820 -0.152 0.000 1.877 197 A HA -0.227 4.092 4.320 -0.000 0.000 0.216 197 A C 2.441 179.993 177.584 -0.054 0.000 1.186 197 A CA 2.414 54.392 52.037 -0.098 0.000 0.620 197 A CB -1.110 17.789 19.000 -0.168 0.000 0.822 197 A HN 0.540 nan 8.150 nan 0.000 0.443 198 T N -2.803 111.634 114.554 -0.195 0.000 2.833 198 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 198 T C 1.784 176.464 174.700 -0.033 0.000 1.054 198 T CA 2.059 64.113 62.100 -0.077 0.000 1.135 198 T CB -1.004 67.791 68.868 -0.121 0.000 0.869 198 T HN 0.368 nan 8.240 nan 0.000 0.466 199 T N 0.825 115.355 114.554 -0.041 0.000 2.668 199 T HA -0.089 4.261 4.350 -0.000 0.000 0.262 199 T C 1.748 176.447 174.700 -0.001 0.000 1.045 199 T CA 1.636 63.722 62.100 -0.024 0.000 1.152 199 T CB -0.673 68.180 68.868 -0.025 0.000 0.864 199 T HN 0.628 nan 8.240 nan 0.000 0.419 200 H N 0.805 119.847 119.070 -0.048 0.000 2.353 200 H HA -0.075 4.480 4.556 -0.000 0.000 0.298 200 H C 2.019 177.331 175.328 -0.028 0.000 1.103 200 H CA 1.495 57.524 56.048 -0.032 0.000 1.293 200 H CB -0.451 29.295 29.762 -0.027 0.000 1.372 200 H HN 0.176 nan 8.280 nan 0.000 0.501 201 L N -0.525 120.711 121.223 0.021 0.000 2.109 201 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 201 L C 2.319 179.118 176.870 -0.118 0.000 1.086 201 L CA 1.645 56.465 54.840 -0.034 0.000 0.760 201 L CB -0.790 41.305 42.059 0.060 0.000 0.910 201 L HN 0.162 nan 8.230 nan 0.000 0.437 202 S N -0.735 114.909 115.700 -0.092 0.000 2.374 202 S HA -0.218 4.252 4.470 -0.000 0.000 0.227 202 S C 1.794 176.324 174.600 -0.116 0.000 1.037 202 S CA 1.893 60.033 58.200 -0.100 0.000 1.024 202 S CB -0.584 62.576 63.200 -0.067 0.000 0.861 202 S HN 0.640 nan 8.310 nan 0.000 0.456 203 T N 1.810 116.277 114.554 -0.145 0.000 2.674 203 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 203 T C 1.841 176.446 174.700 -0.158 0.000 1.039 203 T CA 1.562 63.570 62.100 -0.154 0.000 1.150 203 T CB -0.338 68.400 68.868 -0.217 0.000 0.864 203 T HN 0.211 nan 8.240 nan 0.000 0.427 204 M N 1.180 120.646 119.600 -0.223 0.000 2.080 204 M HA -0.069 4.411 4.480 -0.000 0.000 0.260 204 M C 2.182 178.414 176.300 -0.114 0.000 1.068 204 M CA 1.353 56.556 55.300 -0.161 0.000 1.109 204 M CB -0.778 31.724 32.600 -0.164 0.000 1.342 204 M HN 0.072 nan 8.290 nan 0.000 0.405 205 V N 0.134 119.943 119.914 -0.176 0.000 2.343 205 V HA -0.298 3.821 4.120 -0.000 0.000 0.247 205 V C 2.384 178.463 176.094 -0.026 0.000 1.051 205 V CA 2.023 64.198 62.300 -0.208 0.000 1.036 205 V CB -0.738 30.854 31.823 -0.386 0.000 0.654 205 V HN 0.464 nan 8.190 nan 0.000 0.451 206 R N 0.232 120.713 120.500 -0.031 0.000 2.073 206 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 206 R C 2.494 178.822 176.300 0.048 0.000 1.134 206 R CA 1.540 57.651 56.100 0.019 0.000 0.952 206 R CB -0.779 29.519 30.300 -0.004 0.000 0.850 206 R HN 0.521 nan 8.270 nan 0.000 0.433 207 A N 0.859 123.692 122.820 0.022 0.000 1.917 207 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 207 A C 2.397 180.039 177.584 0.096 0.000 1.182 207 A CA 1.840 53.903 52.037 0.044 0.000 0.633 207 A CB -0.620 18.390 19.000 0.017 0.000 0.819 207 A HN 0.150 nan 8.150 nan 0.000 0.448 208 V N -0.144 119.846 119.914 0.126 0.000 2.379 208 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 208 V C 2.387 178.636 176.094 0.259 0.000 1.044 208 V CA 1.722 64.149 62.300 0.212 0.000 1.036 208 V CB -0.667 31.336 31.823 0.300 0.000 0.664 208 V HN 0.569 nan 8.190 nan 0.000 0.453 209 I N 0.906 121.625 120.570 0.250 0.000 2.151 209 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 209 I C 2.460 178.710 176.117 0.222 0.000 1.080 209 I CA 2.296 63.735 61.300 0.231 0.000 1.339 209 I CB -0.517 37.594 38.000 0.185 0.000 1.039 209 I HN 0.422 nan 8.210 nan 0.000 0.409 210 N N 1.004 119.804 118.700 0.167 0.000 2.058 210 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 210 N C 1.838 177.440 175.510 0.154 0.000 1.037 210 N CA 1.848 54.984 53.050 0.142 0.000 0.848 210 N CB -0.194 38.352 38.487 0.097 0.000 1.021 210 N HN 0.320 nan 8.380 nan 0.000 0.422 211 A N -0.678 122.235 122.820 0.155 0.000 1.908 211 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 211 A C 2.253 179.939 177.584 0.169 0.000 1.181 211 A CA 1.614 53.735 52.037 0.140 0.000 0.627 211 A CB -1.315 17.767 19.000 0.136 0.000 0.818 211 A HN 0.627 nan 8.150 nan 0.000 0.445 212 Y N 0.217 120.592 120.300 0.125 0.000 2.163 212 Y HA -0.078 4.472 4.550 -0.000 0.000 0.288 212 Y C 1.972 178.000 175.900 0.214 0.000 1.136 212 Y CA 1.880 60.069 58.100 0.148 0.000 1.147 212 Y CB -0.221 38.312 38.460 0.121 0.000 0.987 212 Y HN 0.193 nan 8.280 nan 0.000 0.509 213 L N -0.390 121.030 121.223 0.328 0.000 2.156 213 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 213 L C 2.239 179.262 176.870 0.254 0.000 1.095 213 L CA 0.802 55.824 54.840 0.304 0.000 0.770 213 L CB -0.424 41.812 42.059 0.295 0.000 0.914 213 L HN 0.309 nan 8.230 nan 0.000 0.439 214 L N -0.496 120.817 121.223 0.150 0.000 2.240 214 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 214 L C 1.567 178.436 176.870 -0.001 0.000 1.106 214 L CA 0.823 55.713 54.840 0.083 0.000 0.793 214 L CB -0.214 41.880 42.059 0.058 0.000 0.927 214 L HN 0.373 nan 8.230 nan 0.000 0.446 215 N N -0.873 117.806 118.700 -0.036 0.000 2.184 215 N HA -0.041 4.699 4.740 -0.000 0.000 0.206 215 N C 1.517 176.888 175.510 -0.232 0.000 1.151 215 N CA 0.016 52.991 53.050 -0.125 0.000 0.878 215 N CB 0.331 38.776 38.487 -0.071 0.000 1.014 215 N HN 0.503 nan 8.380 nan 0.000 0.512 216 W N 2.223 123.303 121.300 -0.367 0.000 2.342 216 W HA -0.064 4.596 4.660 -0.000 0.000 0.297 216 W C 0.999 177.359 176.519 -0.265 0.000 1.213 216 W CA 0.521 57.565 57.345 -0.502 0.000 1.251 216 W CB -0.614 28.431 29.460 -0.691 0.000 1.136 216 W HN -0.076 nan 8.180 nan 0.000 0.526 217 K N 0.739 120.400 120.400 -1.232 0.000 2.057 217 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 217 K C 2.229 178.550 176.600 -0.465 0.000 1.049 217 K CA 1.586 57.231 56.287 -1.070 0.000 0.931 217 K CB -0.182 31.657 32.500 -1.102 0.000 0.714 217 K HN -0.019 nan 8.250 nan 0.000 0.440 218 K N 0.824 121.011 120.400 -0.355 0.000 2.228 218 K HA -0.013 4.307 4.320 -0.000 0.000 0.202 218 K C 2.061 178.570 176.600 -0.151 0.000 1.051 218 K CA 0.656 56.815 56.287 -0.213 0.000 0.960 218 K CB -0.018 32.375 32.500 -0.179 0.000 0.743 218 K HN 0.178 nan 8.250 nan 0.000 0.458 219 L N 0.662 121.802 121.223 -0.139 0.000 2.083 219 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 219 L C 2.139 178.995 176.870 -0.023 0.000 1.083 219 L CA 0.851 55.651 54.840 -0.066 0.000 0.752 219 L CB -0.328 41.707 42.059 -0.039 0.000 0.899 219 L HN 0.093 nan 8.230 nan 0.000 0.433 220 I N -1.401 119.158 120.570 -0.019 0.000 2.628 220 I HA -0.009 4.161 4.170 -0.000 0.000 0.255 220 I C 0.781 176.887 176.117 -0.018 0.000 1.119 220 I CA 0.882 62.199 61.300 0.028 0.000 1.448 220 I CB -0.346 37.722 38.000 0.113 0.000 1.133 220 I HN 0.256 nan 8.210 nan 0.000 0.438 221 Q N 1.850 121.606 119.800 -0.074 0.000 2.700 221 Q HA 0.281 4.621 4.340 -0.000 0.000 0.249 221 Q C -1.919 174.021 176.000 -0.100 0.000 1.033 221 Q CA -1.597 54.159 55.803 -0.078 0.000 0.804 221 Q CB 1.447 30.135 28.738 -0.083 0.000 1.164 221 Q HN 0.199 nan 8.270 nan 0.000 0.500 222 P HA -0.052 nan 4.420 nan 0.000 0.229 222 P C -0.109 177.141 177.300 -0.082 0.000 1.160 222 P CA 0.753 63.796 63.100 -0.094 0.000 0.777 222 P CB 0.622 32.267 31.700 -0.092 0.000 0.814 223 R N -0.602 119.856 120.500 -0.070 0.000 2.628 223 R HA 0.479 4.819 4.340 -0.000 0.000 0.288 223 R C -0.535 175.732 176.300 -0.056 0.000 0.980 223 R CA -0.404 55.660 56.100 -0.059 0.000 0.891 223 R CB 1.719 31.990 30.300 -0.049 0.000 1.188 223 R HN -0.125 nan 8.270 nan 0.000 0.450 224 T N -0.901 113.621 114.554 -0.053 0.000 3.053 224 T HA 0.430 4.780 4.350 -0.000 0.000 0.363 224 T C 0.205 174.883 174.700 -0.037 0.000 1.239 224 T CA -0.886 61.186 62.100 -0.046 0.000 1.071 224 T CB 1.373 70.211 68.868 -0.049 0.000 1.089 224 T HN 0.686 nan 8.240 nan 0.000 0.527 225 G N 0.750 109.528 108.800 -0.037 0.000 2.955 225 G HA2 0.515 4.475 3.960 -0.000 0.000 0.336 225 G HA3 0.515 4.475 3.960 -0.000 0.000 0.336 225 G C -0.593 174.277 174.900 -0.050 0.000 1.264 225 G CA -0.735 44.341 45.100 -0.039 0.000 1.096 225 G HN 0.671 nan 8.290 nan 0.000 0.486 226 S N 2.178 117.839 115.700 -0.064 0.000 2.357 226 S HA 0.249 4.719 4.470 -0.000 0.000 0.209 226 S C -0.708 173.788 174.600 -0.173 0.000 0.981 226 S CA -0.863 57.269 58.200 -0.114 0.000 1.106 226 S CB 0.187 63.313 63.200 -0.123 0.000 1.266 226 S HN 0.781 nan 8.310 nan 0.000 0.410 227 D N 2.243 122.561 120.400 -0.136 0.000 2.382 227 D HA 0.124 4.764 4.640 -0.000 0.000 0.240 227 D C 0.800 176.959 176.300 -0.235 0.000 1.146 227 D CA -0.002 53.934 54.000 -0.108 0.000 0.897 227 D CB 0.339 41.113 40.800 -0.043 0.000 1.197 227 D HN 0.562 nan 8.370 nan 0.000 0.432 228 H N 0.714 119.778 119.070 -0.011 0.000 2.551 228 H HA 0.144 4.700 4.556 -0.000 0.000 0.271 228 H C 1.258 176.581 175.328 -0.009 0.000 0.984 228 H CA 0.097 56.139 56.048 -0.010 0.000 1.164 228 H CB 0.335 30.091 29.762 -0.010 0.000 1.437 228 H HN 0.419 nan 8.280 nan 0.000 0.550 229 M N 0.514 120.153 119.600 0.064 0.000 2.254 229 M HA -0.019 4.460 4.480 -0.000 0.000 0.265 229 M C 0.547 176.858 176.300 0.018 0.000 1.066 229 M CA 0.829 56.152 55.300 0.037 0.000 1.123 229 M CB 0.404 33.017 32.600 0.022 0.000 1.388 229 M HN -0.126 nan 8.290 nan 0.000 0.425 230 V N 0.408 120.323 119.914 0.001 0.000 2.630 230 V HA 0.543 4.663 4.120 -0.000 0.000 0.305 230 V C 0.024 176.113 176.094 -0.009 0.000 1.046 230 V CA -0.382 61.914 62.300 -0.007 0.000 0.934 230 V CB 1.726 33.539 31.823 -0.016 0.000 1.003 230 V HN 0.484 nan 8.190 nan 0.000 0.451 231 S N 0.000 115.697 115.700 -0.004 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 231 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 231 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517