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 1yar_1_T 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 0.000 176.606 176.600 0.010 0.000 0.988 4 K CA 0.000 56.292 56.287 0.009 0.000 0.838 4 K CB 0.000 32.505 32.500 0.008 0.000 1.064 5 R N 1.422 121.927 120.500 0.010 0.000 2.066 5 R HA -0.042 4.298 4.340 -0.001 0.000 0.232 5 R C 1.681 177.989 176.300 0.012 0.000 1.131 5 R CA 1.725 57.831 56.100 0.011 0.000 0.955 5 R CB -0.242 30.064 30.300 0.010 0.000 0.851 5 R HN 0.651 nan 8.270 nan 0.000 0.432 6 A N 1.330 124.157 122.820 0.011 0.000 1.940 6 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 6 A C 2.351 179.943 177.584 0.014 0.000 1.176 6 A CA 1.735 53.779 52.037 0.012 0.000 0.631 6 A CB -0.622 18.384 19.000 0.010 0.000 0.814 6 A HN 0.410 nan 8.150 nan 0.000 0.446 7 A N -0.381 122.447 122.820 0.013 0.000 1.930 7 A HA 0.044 4.364 4.320 -0.001 0.000 0.217 7 A C 2.129 179.724 177.584 0.018 0.000 1.175 7 A CA 1.301 53.347 52.037 0.015 0.000 0.627 7 A CB -0.512 18.496 19.000 0.013 0.000 0.815 7 A HN 0.470 nan 8.150 nan 0.000 0.443 8 L N -0.651 120.582 121.223 0.018 0.000 2.046 8 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 8 L C 2.447 179.331 176.870 0.024 0.000 1.077 8 L CA 1.289 56.142 54.840 0.020 0.000 0.747 8 L CB -0.487 41.582 42.059 0.017 0.000 0.896 8 L HN 0.365 nan 8.230 nan 0.000 0.432 9 I N -0.751 119.832 120.570 0.021 0.000 2.252 9 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 9 I C 2.764 178.898 176.117 0.029 0.000 1.102 9 I CA 1.146 62.460 61.300 0.024 0.000 1.385 9 I CB -0.304 37.708 38.000 0.020 0.000 1.064 9 I HN 0.396 nan 8.210 nan 0.000 0.414 10 Q N 1.178 120.994 119.800 0.026 0.000 2.084 10 Q HA -0.280 4.060 4.340 -0.001 0.000 0.202 10 Q C 1.940 177.961 176.000 0.035 0.000 0.978 10 Q CA 2.159 57.979 55.803 0.028 0.000 0.844 10 Q CB -0.191 28.560 28.738 0.022 0.000 0.898 10 Q HN 0.436 nan 8.270 nan 0.000 0.426 11 N N 0.293 119.013 118.700 0.034 0.000 2.120 11 N HA -0.150 4.590 4.740 -0.001 0.000 0.188 11 N C 1.922 177.470 175.510 0.063 0.000 1.024 11 N CA 1.236 54.311 53.050 0.042 0.000 0.852 11 N CB -0.351 38.158 38.487 0.037 0.000 1.003 11 N HN 0.259 nan 8.380 nan 0.000 0.424 12 L N 0.091 121.352 121.223 0.064 0.000 1.989 12 L HA -0.163 4.176 4.340 -0.001 0.000 0.211 12 L C 2.534 179.474 176.870 0.117 0.000 1.071 12 L CA 1.430 56.322 54.840 0.087 0.000 0.749 12 L CB -0.329 41.760 42.059 0.050 0.000 0.890 12 L HN 0.278 nan 8.230 nan 0.000 0.431 13 R N -0.500 120.049 120.500 0.082 0.000 2.115 13 R HA -0.125 4.214 4.340 -0.001 0.000 0.226 13 R C 1.747 178.098 176.300 0.085 0.000 1.100 13 R CA 1.162 57.314 56.100 0.086 0.000 0.980 13 R CB -0.265 30.071 30.300 0.059 0.000 0.875 13 R HN 0.364 nan 8.270 nan 0.000 0.445 14 D N -0.030 120.408 120.400 0.064 0.000 2.224 14 D HA -0.046 4.594 4.640 -0.001 0.000 0.205 14 D C 1.692 178.009 176.300 0.029 0.000 0.965 14 D CA 1.039 55.063 54.000 0.041 0.000 0.852 14 D CB 0.073 40.889 40.800 0.028 0.000 0.947 14 D HN 0.040 nan 8.370 nan 0.000 0.494 15 S N -0.569 115.166 115.700 0.060 0.000 2.362 15 S HA -0.068 4.402 4.470 -0.001 0.000 0.221 15 S C 0.388 174.923 174.600 -0.109 0.000 1.032 15 S CA 0.532 58.733 58.200 0.000 0.000 0.973 15 S CB -0.035 63.224 63.200 0.099 0.000 0.849 15 S HN 0.237 nan 8.310 nan 0.000 0.465 16 Y N 2.550 122.854 120.300 0.007 0.000 2.587 16 Y HA 0.382 4.931 4.550 -0.001 0.000 0.328 16 Y C 0.718 176.628 175.900 0.016 0.000 0.980 16 Y CA -0.885 57.218 58.100 0.005 0.000 1.272 16 Y CB 0.515 38.978 38.460 0.006 0.000 1.094 16 Y HN 0.125 nan 8.280 nan 0.000 0.503 17 T N -2.465 112.138 114.554 0.081 0.000 2.919 17 T HA 0.216 4.566 4.350 -0.001 0.000 0.282 17 T C 1.084 175.837 174.700 0.088 0.000 1.020 17 T CA -0.771 61.375 62.100 0.077 0.000 0.994 17 T CB 1.626 70.514 68.868 0.033 0.000 1.180 17 T HN 0.456 nan 8.240 nan 0.000 0.566 18 E N 0.324 120.584 120.200 0.100 0.000 2.160 18 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 18 E C 1.867 178.513 176.600 0.077 0.000 0.991 18 E CA 1.684 58.159 56.400 0.126 0.000 0.810 18 E CB -0.729 29.039 29.700 0.114 0.000 0.742 18 E HN 0.789 nan 8.360 nan 0.000 0.466 19 T N 0.315 114.887 114.554 0.029 0.000 2.788 19 T HA -0.099 4.251 4.350 -0.001 0.000 0.268 19 T C 2.046 176.748 174.700 0.003 0.000 1.044 19 T CA 1.397 63.516 62.100 0.032 0.000 1.139 19 T CB -0.163 68.706 68.868 0.002 0.000 0.867 19 T HN 0.108 nan 8.240 nan 0.000 0.454 20 S N 1.790 117.473 115.700 -0.028 0.000 2.368 20 S HA -0.130 4.340 4.470 -0.001 0.000 0.225 20 S C 2.550 177.079 174.600 -0.117 0.000 1.030 20 S CA 1.496 59.645 58.200 -0.084 0.000 0.999 20 S CB -0.391 62.753 63.200 -0.092 0.000 0.844 20 S HN 0.758 nan 8.310 nan 0.000 0.459 21 S N 1.291 116.942 115.700 -0.082 0.000 2.395 21 S HA 0.019 4.488 4.470 -0.001 0.000 0.225 21 S C 1.641 175.979 174.600 -0.436 0.000 1.027 21 S CA 0.481 58.531 58.200 -0.249 0.000 0.965 21 S CB -0.770 62.364 63.200 -0.110 0.000 0.812 21 S HN 0.403 nan 8.310 nan 0.000 0.482 22 F N 3.461 123.192 119.950 -0.365 0.000 2.126 22 F HA 0.017 4.543 4.527 -0.000 0.000 0.299 22 F C 2.536 178.143 175.800 -0.322 0.000 1.096 22 F CA 0.671 58.463 58.000 -0.347 0.000 1.255 22 F CB -1.027 37.847 39.000 -0.210 0.000 0.997 22 F HN 0.274 nan 8.300 nan 0.000 0.479 23 A N -0.358 122.262 122.820 -0.334 0.000 1.940 23 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 23 A C 2.366 179.680 177.584 -0.449 0.000 1.176 23 A CA 1.933 53.736 52.037 -0.390 0.000 0.631 23 A CB -1.376 17.490 19.000 -0.223 0.000 0.814 23 A HN 0.274 nan 8.150 nan 0.000 0.446 24 V N 0.525 120.137 119.914 -0.502 0.000 2.295 24 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 24 V C 2.435 178.026 176.094 -0.839 0.000 1.049 24 V CA 1.767 63.656 62.300 -0.684 0.000 1.024 24 V CB -0.598 30.728 31.823 -0.829 0.000 0.648 24 V HN 0.525 nan 8.190 nan 0.000 0.447 25 I N 0.026 120.126 120.570 -0.783 0.000 2.226 25 I HA -0.211 3.959 4.170 -0.001 0.000 0.245 25 I C 2.512 178.407 176.117 -0.371 0.000 1.100 25 I CA 1.579 62.550 61.300 -0.547 0.000 1.374 25 I CB -1.230 36.487 38.000 -0.473 0.000 1.057 25 I HN 0.477 nan 8.210 nan 0.000 0.413 26 E N 0.430 120.290 120.200 -0.567 0.000 2.085 26 E HA -0.285 4.065 4.350 -0.001 0.000 0.194 26 E C 2.041 178.508 176.600 -0.222 0.000 0.994 26 E CA 1.532 57.660 56.400 -0.453 0.000 0.801 26 E CB -0.045 29.289 29.700 -0.610 0.000 0.743 26 E HN 0.403 nan 8.360 nan 0.000 0.453 27 E N 0.260 120.336 120.200 -0.205 0.000 2.072 27 E HA -0.179 4.171 4.350 -0.001 0.000 0.191 27 E C 1.581 178.251 176.600 0.116 0.000 0.985 27 E CA 1.127 57.492 56.400 -0.059 0.000 0.801 27 E CB -0.251 29.407 29.700 -0.069 0.000 0.750 27 E HN 0.252 nan 8.360 nan 0.000 0.452 28 W N 0.781 122.003 121.300 -0.130 0.000 2.338 28 W HA 0.032 4.691 4.660 -0.000 0.000 0.304 28 W C 2.415 178.889 176.519 -0.075 0.000 1.212 28 W CA 1.333 58.621 57.345 -0.094 0.000 1.264 28 W CB -1.240 28.163 29.460 -0.095 0.000 1.142 28 W HN 0.275 nan 8.180 nan 0.000 0.512 29 A N -0.768 122.138 122.820 0.143 0.000 2.121 29 A HA 0.240 4.560 4.320 -0.001 0.000 0.218 29 A C 1.879 179.484 177.584 0.034 0.000 1.154 29 A CA 2.047 54.125 52.037 0.069 0.000 0.679 29 A CB -0.546 18.474 19.000 0.032 0.000 0.795 29 A HN 0.124 nan 8.150 nan 0.000 0.458 30 A N -1.521 121.314 122.820 0.026 0.000 2.195 30 A HA 0.519 4.839 4.320 -0.001 0.000 0.212 30 A C 2.188 179.779 177.584 0.013 0.000 2.368 30 A CA 0.886 52.928 52.037 0.008 0.000 1.424 30 A CB -1.158 17.833 19.000 -0.014 0.000 1.095 30 A HN 0.639 nan 8.150 nan 0.000 0.516 31 G N -0.481 108.326 108.800 0.011 0.000 2.469 31 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.219 31 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.219 31 G C 1.442 176.351 174.900 0.015 0.000 1.150 31 G CA 2.090 47.196 45.100 0.010 0.000 0.763 31 G HN 0.476 nan 8.290 nan 0.000 0.561 32 T N 1.218 115.794 114.554 0.036 0.000 2.674 32 T HA -0.021 4.329 4.350 -0.001 0.000 0.265 32 T C 2.445 177.123 174.700 -0.036 0.000 1.039 32 T CA 0.993 63.092 62.100 -0.001 0.000 1.150 32 T CB -0.239 68.626 68.868 -0.005 0.000 0.864 32 T HN 0.151 nan 8.240 nan 0.000 0.427 33 L N 0.704 121.912 121.223 -0.026 0.000 2.083 33 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 33 L C 2.894 179.756 176.870 -0.014 0.000 1.083 33 L CA 1.358 56.180 54.840 -0.029 0.000 0.752 33 L CB -0.580 41.471 42.059 -0.015 0.000 0.899 33 L HN 0.325 nan 8.230 nan 0.000 0.433 34 Q N -0.363 119.434 119.800 -0.005 0.000 2.061 34 Q HA -0.284 4.056 4.340 -0.001 0.000 0.204 34 Q C 2.124 178.123 176.000 -0.000 0.000 0.984 34 Q CA 1.932 57.734 55.803 -0.002 0.000 0.846 34 Q CB -0.114 28.624 28.738 0.000 0.000 0.902 34 Q HN 0.339 nan 8.270 nan 0.000 0.421 35 E N 1.031 121.230 120.200 -0.002 0.000 2.077 35 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 35 E C 1.664 178.271 176.600 0.013 0.000 0.989 35 E CA 1.141 57.543 56.400 0.003 0.000 0.800 35 E CB -0.230 29.469 29.700 -0.003 0.000 0.746 35 E HN 0.364 nan 8.360 nan 0.000 0.452 36 I N 0.509 121.083 120.570 0.006 0.000 2.208 36 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 36 I C 2.356 178.486 176.117 0.021 0.000 1.097 36 I CA 1.546 62.862 61.300 0.027 0.000 1.363 36 I CB -0.297 37.705 38.000 0.002 0.000 1.051 36 I HN 0.172 nan 8.210 nan 0.000 0.413 37 E N 1.343 121.546 120.200 0.006 0.000 2.150 37 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 37 E C 2.105 178.708 176.600 0.004 0.000 0.985 37 E CA 1.365 57.766 56.400 0.001 0.000 0.814 37 E CB -0.451 29.247 29.700 -0.003 0.000 0.752 37 E HN 0.402 nan 8.360 nan 0.000 0.466 38 G N 0.615 109.420 108.800 0.009 0.000 2.402 38 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.216 38 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.216 38 G C 1.696 176.606 174.900 0.016 0.000 1.162 38 G CA 0.892 45.999 45.100 0.011 0.000 0.777 38 G HN 0.332 nan 8.290 nan 0.000 0.539 39 I N 1.477 122.064 120.570 0.029 0.000 2.226 39 I HA -0.163 4.007 4.170 -0.001 0.000 0.245 39 I C 3.288 179.409 176.117 0.008 0.000 1.100 39 I CA 0.968 62.293 61.300 0.040 0.000 1.374 39 I CB -0.207 37.855 38.000 0.103 0.000 1.057 39 I HN 0.231 nan 8.210 nan 0.000 0.413 40 A N 0.875 123.693 122.820 -0.004 0.000 1.908 40 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 40 A C 2.326 179.894 177.584 -0.026 0.000 1.181 40 A CA 1.806 53.823 52.037 -0.033 0.000 0.627 40 A CB -0.478 18.503 19.000 -0.031 0.000 0.818 40 A HN 0.340 nan 8.150 nan 0.000 0.445 41 K N -0.432 119.961 120.400 -0.011 0.000 2.057 41 K HA -0.032 4.287 4.320 -0.001 0.000 0.207 41 K C 2.343 178.944 176.600 0.001 0.000 1.049 41 K CA 1.096 57.379 56.287 -0.005 0.000 0.931 41 K CB -0.336 32.164 32.500 -0.001 0.000 0.714 41 K HN 0.437 nan 8.250 nan 0.000 0.440 42 A N 1.603 124.425 122.820 0.004 0.000 1.902 42 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 42 A C 2.385 179.974 177.584 0.008 0.000 1.181 42 A CA 1.896 53.938 52.037 0.009 0.000 0.623 42 A CB -0.735 18.272 19.000 0.012 0.000 0.818 42 A HN 0.340 nan 8.150 nan 0.000 0.443 43 A N -0.096 122.721 122.820 -0.004 0.000 1.877 43 A HA 0.126 4.446 4.320 -0.001 0.000 0.216 43 A C 2.528 180.124 177.584 0.020 0.000 1.186 43 A CA 2.250 54.282 52.037 -0.009 0.000 0.620 43 A CB -1.083 17.885 19.000 -0.054 0.000 0.822 43 A HN 1.090 nan 8.150 nan 0.000 0.443 44 A N -0.260 122.561 122.820 0.002 0.000 1.902 44 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 44 A C 1.907 179.526 177.584 0.058 0.000 1.181 44 A CA 1.726 53.773 52.037 0.017 0.000 0.623 44 A CB -0.583 18.410 19.000 -0.011 0.000 0.818 44 A HN 0.645 nan 8.150 nan 0.000 0.443 45 E N -0.250 119.972 120.200 0.037 0.000 2.058 45 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 45 E C 2.330 178.958 176.600 0.048 0.000 0.997 45 E CA 1.143 57.566 56.400 0.037 0.000 0.801 45 E CB -0.318 29.396 29.700 0.023 0.000 0.746 45 E HN 0.621 nan 8.360 nan 0.000 0.450 46 A N 1.147 123.997 122.820 0.050 0.000 1.902 46 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 46 A C 2.063 179.685 177.584 0.063 0.000 1.181 46 A CA 1.544 53.609 52.037 0.047 0.000 0.623 46 A CB -0.737 18.283 19.000 0.034 0.000 0.818 46 A HN 0.351 nan 8.150 nan 0.000 0.443 47 H N -0.207 118.861 119.070 -0.002 0.000 2.353 47 H HA -0.133 4.423 4.556 -0.001 0.000 0.300 47 H C 2.308 177.640 175.328 0.006 0.000 1.090 47 H CA 1.834 57.881 56.048 -0.001 0.000 1.327 47 H CB -0.369 29.382 29.762 -0.017 0.000 1.383 47 H HN 0.433 nan 8.280 nan 0.000 0.508 48 G N 0.215 109.068 108.800 0.088 0.000 2.418 48 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 48 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 48 G C 1.964 176.861 174.900 -0.006 0.000 1.158 48 G CA 1.023 46.147 45.100 0.041 0.000 0.771 48 G HN 0.344 nan 8.290 nan 0.000 0.545 49 V N 1.196 121.113 119.914 0.005 0.000 2.287 49 V HA -0.184 3.936 4.120 -0.001 0.000 0.248 49 V C 2.792 178.892 176.094 0.010 0.000 1.053 49 V CA 1.735 64.042 62.300 0.011 0.000 1.027 49 V CB -0.397 31.440 31.823 0.023 0.000 0.646 49 V HN 0.406 nan 8.190 nan 0.000 0.447 50 I N -0.426 120.131 120.570 -0.022 0.000 2.315 50 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 50 I C 2.702 178.769 176.117 -0.082 0.000 1.117 50 I CA 1.547 62.840 61.300 -0.013 0.000 1.404 50 I CB -0.464 37.492 38.000 -0.074 0.000 1.071 50 I HN 0.184 nan 8.210 nan 0.000 0.419 51 R N 1.173 121.574 120.500 -0.167 0.000 2.096 51 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 51 R C 1.299 177.567 176.300 -0.052 0.000 1.127 51 R CA 1.424 57.438 56.100 -0.142 0.000 0.968 51 R CB -0.121 30.099 30.300 -0.133 0.000 0.861 51 R HN 0.320 nan 8.270 nan 0.000 0.440 52 N N 0.391 119.079 118.700 -0.021 0.000 2.421 52 N HA 0.033 4.773 4.740 -0.001 0.000 0.201 52 N C -0.888 174.642 175.510 0.033 0.000 1.198 52 N CA 0.329 53.384 53.050 0.007 0.000 0.838 52 N CB 0.727 39.220 38.487 0.011 0.000 1.011 52 N HN 0.032 nan 8.380 nan 0.000 0.463 53 S N -0.692 115.044 115.700 0.059 0.000 2.500 53 S HA 0.416 4.886 4.470 -0.001 0.000 0.301 53 S C -0.023 174.675 174.600 0.163 0.000 1.092 53 S CA -0.621 57.659 58.200 0.133 0.000 1.030 53 S CB 2.396 65.749 63.200 0.256 0.000 1.031 53 S HN -0.040 nan 8.310 nan 0.000 0.483 54 T N 3.126 117.773 114.554 0.156 0.000 2.795 54 T HA 0.457 4.806 4.350 -0.001 0.000 0.282 54 T C -1.176 173.686 174.700 0.270 0.000 0.980 54 T CA -0.159 62.042 62.100 0.169 0.000 1.012 54 T CB 0.217 69.136 68.868 0.084 0.000 0.936 54 T HN 0.386 nan 8.240 nan 0.000 0.457 55 Y N 1.313 121.611 120.300 -0.002 0.000 2.342 55 Y HA 0.638 5.188 4.550 -0.001 0.000 0.334 55 Y C 0.782 176.682 175.900 0.000 0.000 1.067 55 Y CA -0.798 57.302 58.100 0.000 0.000 1.128 55 Y CB 1.573 40.035 38.460 0.003 0.000 1.200 55 Y HN 0.824 nan 8.280 nan 0.000 0.464 56 G N 1.863 110.695 108.800 0.053 0.000 3.013 56 G HA2 0.299 4.259 3.960 -0.001 0.000 0.278 56 G HA3 0.299 4.259 3.960 -0.001 0.000 0.278 56 G C 0.447 175.353 174.900 0.011 0.000 1.353 56 G CA -0.867 44.253 45.100 0.033 0.000 1.043 56 G HN 0.618 nan 8.290 nan 0.000 0.523 57 R N -0.839 119.666 120.500 0.008 0.000 2.170 57 R HA -0.121 4.219 4.340 -0.001 0.000 0.242 57 R C 2.534 178.820 176.300 -0.024 0.000 1.145 57 R CA 1.823 57.924 56.100 0.000 0.000 0.984 57 R CB -0.354 29.947 30.300 0.001 0.000 0.869 57 R HN 0.488 nan 8.270 nan 0.000 0.455 58 A N 0.016 122.811 122.820 -0.043 0.000 2.070 58 A HA -0.161 4.158 4.320 -0.001 0.000 0.220 58 A C 1.784 179.309 177.584 -0.098 0.000 1.159 58 A CA 1.138 53.138 52.037 -0.062 0.000 0.656 58 A CB -0.131 18.831 19.000 -0.063 0.000 0.800 58 A HN 0.317 nan 8.150 nan 0.000 0.453 59 Q N -0.952 118.762 119.800 -0.143 0.000 2.432 59 Q HA 0.286 4.625 4.340 -0.001 0.000 0.205 59 Q C 1.904 177.847 176.000 -0.095 0.000 0.945 59 Q CA 0.979 56.645 55.803 -0.228 0.000 0.924 59 Q CB -0.320 28.068 28.738 -0.583 0.000 1.016 59 Q HN 0.633 nan 8.270 nan 0.000 0.503 60 A N 0.012 122.808 122.820 -0.041 0.000 2.178 60 A HA -0.028 4.291 4.320 -0.001 0.000 0.211 60 A C 1.469 179.037 177.584 -0.027 0.000 1.157 60 A CA 0.538 52.567 52.037 -0.014 0.000 0.780 60 A CB 0.061 19.062 19.000 0.002 0.000 0.828 60 A HN 0.277 nan 8.150 nan 0.000 0.476 61 E N -0.657 119.521 120.200 -0.036 0.000 2.340 61 E HA 0.065 4.415 4.350 -0.001 0.000 0.194 61 E C 0.576 177.157 176.600 -0.032 0.000 0.996 61 E CA 0.272 56.653 56.400 -0.032 0.000 0.869 61 E CB 0.283 29.965 29.700 -0.031 0.000 0.835 61 E HN 0.393 nan 8.360 nan 0.000 0.493 62 K N 0.891 121.267 120.400 -0.039 0.000 2.378 62 K HA 0.281 4.601 4.320 -0.001 0.000 0.252 62 K C -1.213 175.375 176.600 -0.021 0.000 0.931 62 K CA -0.390 55.880 56.287 -0.030 0.000 0.794 62 K CB 2.152 34.632 32.500 -0.034 0.000 1.181 62 K HN -0.173 nan 8.250 nan 0.000 0.425 63 S N 4.208 119.905 115.700 -0.006 0.000 2.452 63 S HA 0.359 4.829 4.470 -0.001 0.000 0.284 63 S C -2.325 172.307 174.600 0.054 0.000 1.171 63 S CA -1.448 56.765 58.200 0.021 0.000 1.064 63 S CB 0.623 63.828 63.200 0.007 0.000 0.967 63 S HN 0.402 nan 8.310 nan 0.000 0.484 64 P HA 0.180 nan 4.420 nan 0.000 0.270 64 P C 0.236 177.580 177.300 0.073 0.000 1.242 64 P CA -0.063 63.081 63.100 0.074 0.000 0.768 64 P CB 0.623 32.383 31.700 0.099 0.000 0.820 65 E N 1.979 122.205 120.200 0.043 0.000 2.110 65 E HA -0.238 4.112 4.350 -0.001 0.000 0.193 65 E C 1.821 178.437 176.600 0.027 0.000 0.988 65 E CA 1.029 57.450 56.400 0.036 0.000 0.804 65 E CB 0.070 29.783 29.700 0.023 0.000 0.745 65 E HN 0.599 nan 8.360 nan 0.000 0.458 66 Q N 0.778 120.592 119.800 0.022 0.000 2.096 66 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 66 Q C 2.208 178.207 176.000 -0.002 0.000 0.982 66 Q CA 1.203 57.014 55.803 0.014 0.000 0.850 66 Q CB 0.012 28.760 28.738 0.016 0.000 0.901 66 Q HN 0.298 nan 8.270 nan 0.000 0.422 67 L N 0.181 121.396 121.223 -0.013 0.000 2.072 67 L HA -0.164 4.176 4.340 -0.001 0.000 0.205 67 L C 2.503 179.300 176.870 -0.121 0.000 1.079 67 L CA 0.764 55.546 54.840 -0.097 0.000 0.752 67 L CB -0.655 41.301 42.059 -0.171 0.000 0.906 67 L HN 0.298 nan 8.230 nan 0.000 0.436 68 L N 0.235 121.438 121.223 -0.032 0.000 2.042 68 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 68 L C 2.752 179.628 176.870 0.010 0.000 1.076 68 L CA 1.469 56.317 54.840 0.013 0.000 0.749 68 L CB -1.297 40.806 42.059 0.073 0.000 0.893 68 L HN 0.308 nan 8.230 nan 0.000 0.432 69 G N -0.280 108.527 108.800 0.011 0.000 2.418 69 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.217 69 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.217 69 G C 1.605 176.518 174.900 0.021 0.000 1.158 69 G CA 0.908 46.019 45.100 0.019 0.000 0.771 69 G HN 0.183 nan 8.290 nan 0.000 0.545 70 V N 0.839 120.757 119.914 0.006 0.000 2.295 70 V HA -0.127 3.993 4.120 -0.001 0.000 0.246 70 V C 2.925 179.049 176.094 0.049 0.000 1.049 70 V CA 1.548 63.858 62.300 0.018 0.000 1.024 70 V CB -0.434 31.384 31.823 -0.008 0.000 0.648 70 V HN 0.332 nan 8.190 nan 0.000 0.447 71 L N -0.512 120.723 121.223 0.021 0.000 2.056 71 L HA -0.211 4.129 4.340 -0.001 0.000 0.207 71 L C 2.636 179.571 176.870 0.108 0.000 1.078 71 L CA 1.594 56.477 54.840 0.072 0.000 0.749 71 L CB -0.538 41.521 42.059 0.001 0.000 0.901 71 L HN 0.347 nan 8.230 nan 0.000 0.433 72 Q N 0.479 120.320 119.800 0.068 0.000 2.084 72 Q HA -0.246 4.094 4.340 -0.001 0.000 0.202 72 Q C 2.261 178.299 176.000 0.063 0.000 0.978 72 Q CA 1.722 57.563 55.803 0.063 0.000 0.844 72 Q CB -0.172 28.595 28.738 0.048 0.000 0.898 72 Q HN 0.233 nan 8.270 nan 0.000 0.426 73 R N -1.374 119.167 120.500 0.068 0.000 2.096 73 R HA -0.196 4.144 4.340 -0.001 0.000 0.235 73 R C 2.088 178.438 176.300 0.084 0.000 1.127 73 R CA 1.472 57.610 56.100 0.064 0.000 0.968 73 R CB -0.459 29.878 30.300 0.062 0.000 0.861 73 R HN 0.412 nan 8.270 nan 0.000 0.440 74 Y N 1.268 121.568 120.300 0.001 0.000 2.145 74 Y HA -0.261 4.289 4.550 -0.001 0.000 0.286 74 Y C 2.391 178.292 175.900 0.001 0.000 1.145 74 Y CA 2.175 60.273 58.100 -0.003 0.000 1.148 74 Y CB -0.431 38.028 38.460 -0.002 0.000 0.981 74 Y HN 0.178 nan 8.280 nan 0.000 0.507 75 Q N -0.088 119.670 119.800 -0.070 0.000 2.084 75 Q HA -0.210 4.130 4.340 -0.001 0.000 0.202 75 Q C 1.694 177.640 176.000 -0.090 0.000 0.978 75 Q CA 2.061 57.790 55.803 -0.123 0.000 0.844 75 Q CB -0.147 28.587 28.738 -0.006 0.000 0.898 75 Q HN 0.445 nan 8.270 nan 0.000 0.426 76 D N 0.534 120.919 120.400 -0.024 0.000 2.117 76 D HA -0.181 4.458 4.640 -0.001 0.000 0.197 76 D C 1.831 178.107 176.300 -0.041 0.000 0.987 76 D CA 0.722 54.732 54.000 0.017 0.000 0.829 76 D CB -0.303 40.506 40.800 0.016 0.000 0.961 76 D HN 0.260 nan 8.370 nan 0.000 0.460 77 L N 0.914 122.076 121.223 -0.103 0.000 2.017 77 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 77 L C 2.134 178.899 176.870 -0.176 0.000 1.073 77 L CA 1.566 56.325 54.840 -0.134 0.000 0.745 77 L CB -0.918 41.061 42.059 -0.134 0.000 0.894 77 L HN 0.124 nan 8.230 nan 0.000 0.432 78 C N -0.497 118.620 119.300 -0.304 0.000 2.413 78 C HA -0.213 4.247 4.460 -0.001 0.000 0.276 78 C C 2.704 177.679 174.990 -0.025 0.000 1.236 78 C CA 0.991 59.855 59.018 -0.257 0.000 1.735 78 C CB -1.400 26.090 27.740 -0.416 0.000 2.031 78 C HN 0.670 nan 8.230 nan 0.000 0.474 79 H N 1.112 120.108 119.070 -0.123 0.000 2.265 79 H HA -0.180 4.376 4.556 -0.000 0.000 0.295 79 H C 2.021 177.379 175.328 0.050 0.000 1.084 79 H CA 1.953 57.976 56.048 -0.043 0.000 1.261 79 H CB -0.133 29.599 29.762 -0.050 0.000 1.360 79 H HN 0.413 nan 8.280 nan 0.000 0.487 80 N N 0.369 119.048 118.700 -0.035 0.000 2.069 80 N HA -0.146 4.594 4.740 -0.001 0.000 0.191 80 N C 2.160 177.736 175.510 0.110 0.000 1.031 80 N CA 1.346 54.363 53.050 -0.054 0.000 0.852 80 N CB -0.577 37.865 38.487 -0.075 0.000 1.018 80 N HN 0.215 nan 8.380 nan 0.000 0.423 81 V N 0.617 120.585 119.914 0.091 0.000 2.407 81 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 81 V C 2.019 178.262 176.094 0.249 0.000 1.055 81 V CA 1.339 63.720 62.300 0.134 0.000 1.049 81 V CB -0.744 30.986 31.823 -0.155 0.000 0.662 81 V HN 0.290 nan 8.190 nan 0.000 0.455 82 Y N 0.345 120.698 120.300 0.090 0.000 2.145 82 Y HA -0.315 4.235 4.550 -0.000 0.000 0.286 82 Y C 2.634 178.624 175.900 0.150 0.000 1.145 82 Y CA 2.242 60.409 58.100 0.111 0.000 1.148 82 Y CB -0.478 38.032 38.460 0.082 0.000 0.981 82 Y HN 0.244 nan 8.280 nan 0.000 0.507 83 C N 0.363 119.905 119.300 0.402 0.000 2.425 83 C HA -0.197 4.263 4.460 -0.001 0.000 0.277 83 C C 2.589 177.662 174.990 0.139 0.000 1.280 83 C CA 1.387 60.569 59.018 0.273 0.000 1.744 83 C CB -1.207 26.685 27.740 0.253 0.000 1.989 83 C HN 0.634 nan 8.230 nan 0.000 0.491 84 Q N 0.696 120.592 119.800 0.161 0.000 2.084 84 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 84 Q C 2.503 178.518 176.000 0.026 0.000 0.978 84 Q CA 1.770 57.625 55.803 0.087 0.000 0.844 84 Q CB -0.320 28.555 28.738 0.228 0.000 0.898 84 Q HN 0.737 nan 8.270 nan 0.000 0.426 85 A N 1.063 124.010 122.820 0.211 0.000 1.933 85 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 85 A C 1.883 179.447 177.584 -0.034 0.000 1.175 85 A CA 1.340 53.458 52.037 0.134 0.000 0.628 85 A CB -0.342 18.771 19.000 0.188 0.000 0.814 85 A HN 0.224 nan 8.150 nan 0.000 0.444 86 E N -0.385 119.764 120.200 -0.085 0.000 2.153 86 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 86 E C 2.085 178.668 176.600 -0.028 0.000 0.988 86 E CA 1.573 57.920 56.400 -0.088 0.000 0.811 86 E CB -0.705 28.947 29.700 -0.080 0.000 0.746 86 E HN 0.606 nan 8.360 nan 0.000 0.466 87 T N 1.745 116.312 114.554 0.022 0.000 2.684 87 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 87 T C 2.112 176.835 174.700 0.038 0.000 1.036 87 T CA 1.068 63.230 62.100 0.104 0.000 1.148 87 T CB -0.213 68.691 68.868 0.058 0.000 0.863 87 T HN 0.134 nan 8.240 nan 0.000 0.436 88 I N 0.539 121.068 120.570 -0.068 0.000 2.226 88 I HA -0.168 4.002 4.170 -0.001 0.000 0.245 88 I C 2.809 178.931 176.117 0.007 0.000 1.100 88 I CA 1.290 62.553 61.300 -0.063 0.000 1.374 88 I CB -0.388 37.515 38.000 -0.161 0.000 1.057 88 I HN 0.122 nan 8.210 nan 0.000 0.413 89 R N 0.187 120.679 120.500 -0.014 0.000 2.096 89 R HA -0.115 4.225 4.340 -0.001 0.000 0.235 89 R C 2.330 178.608 176.300 -0.038 0.000 1.127 89 R CA 1.814 57.907 56.100 -0.012 0.000 0.968 89 R CB -0.644 29.637 30.300 -0.030 0.000 0.861 89 R HN 0.375 nan 8.270 nan 0.000 0.440 90 T N 0.924 115.424 114.554 -0.089 0.000 2.708 90 T HA -0.099 4.250 4.350 -0.001 0.000 0.266 90 T C 2.042 176.689 174.700 -0.088 0.000 1.037 90 T CA 1.337 63.322 62.100 -0.193 0.000 1.146 90 T CB -0.202 68.352 68.868 -0.524 0.000 0.865 90 T HN -0.011 nan 8.240 nan 0.000 0.435 91 V N 1.385 121.317 119.914 0.030 0.000 2.332 91 V HA -0.173 3.947 4.120 -0.001 0.000 0.248 91 V C 2.351 178.490 176.094 0.076 0.000 1.055 91 V CA 1.604 63.968 62.300 0.107 0.000 1.038 91 V CB -0.618 31.300 31.823 0.157 0.000 0.651 91 V HN 0.486 nan 8.190 nan 0.000 0.450 92 I N 0.220 120.828 120.570 0.064 0.000 2.193 92 I HA -0.159 4.010 4.170 -0.001 0.000 0.240 92 I C 2.659 178.779 176.117 0.004 0.000 1.084 92 I CA 1.410 62.734 61.300 0.041 0.000 1.365 92 I CB -0.652 37.377 38.000 0.047 0.000 1.064 92 I HN 0.259 nan 8.210 nan 0.000 0.410 93 A N 1.496 124.313 122.820 -0.005 0.000 1.972 93 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 93 A C 2.230 179.806 177.584 -0.013 0.000 1.169 93 A CA 1.569 53.600 52.037 -0.010 0.000 0.635 93 A CB -0.961 18.030 19.000 -0.015 0.000 0.810 93 A HN 0.636 nan 8.150 nan 0.000 0.446 94 I N -4.341 116.218 120.570 -0.019 0.000 3.444 94 I HA 0.090 4.260 4.170 -0.001 0.000 0.287 94 I C 1.337 177.458 176.117 0.007 0.000 1.302 94 I CA 0.700 61.995 61.300 -0.008 0.000 1.368 94 I CB -0.102 37.890 38.000 -0.013 0.000 1.048 94 I HN 0.106 nan 8.210 nan 0.000 0.487 95 R N 0.724 121.226 120.500 0.004 0.000 2.508 95 R HA 0.460 4.800 4.340 -0.001 0.000 0.300 95 R C 0.171 176.458 176.300 -0.021 0.000 0.970 95 R CA -0.363 55.738 56.100 0.001 0.000 1.102 95 R CB 0.648 30.955 30.300 0.012 0.000 1.246 95 R HN 0.298 nan 8.270 nan 0.000 0.539 96 I N 4.466 125.019 120.570 -0.028 0.000 2.587 96 I HA 0.036 4.206 4.170 -0.001 0.000 0.284 96 I C -1.588 174.522 176.117 -0.012 0.000 1.134 96 I CA -1.321 59.950 61.300 -0.047 0.000 1.410 96 I CB 0.340 38.318 38.000 -0.037 0.000 1.392 96 I HN -0.103 nan 8.210 nan 0.000 0.545 97 P HA 0.117 nan 4.420 nan 0.000 0.282 97 P C -0.475 176.837 177.300 0.021 0.000 1.287 97 P CA -0.691 62.407 63.100 -0.003 0.000 0.792 97 P CB 0.480 32.169 31.700 -0.019 0.000 1.163 98 E N -0.036 120.179 120.200 0.025 0.000 2.568 98 E HA -0.175 4.174 4.350 -0.001 0.000 0.262 98 E C -0.330 176.309 176.600 0.065 0.000 0.961 98 E CA 0.201 56.632 56.400 0.051 0.000 0.945 98 E CB -0.050 29.672 29.700 0.036 0.000 0.924 98 E HN 0.410 nan 8.360 nan 0.000 0.467 99 H N 4.085 123.167 119.070 0.019 0.000 2.899 99 H HA 0.184 4.740 4.556 -0.000 0.000 0.303 99 H C -0.697 174.643 175.328 0.020 0.000 1.042 99 H CA 0.437 56.501 56.048 0.027 0.000 1.479 99 H CB 0.412 30.191 29.762 0.028 0.000 1.493 99 H HN 0.350 nan 8.280 nan 0.000 0.534 100 K N 3.232 123.472 120.400 -0.267 0.000 2.466 100 K HA 0.185 4.504 4.320 -0.001 0.000 0.260 100 K C -0.149 176.336 176.600 -0.192 0.000 1.011 100 K CA -1.003 55.209 56.287 -0.124 0.000 0.871 100 K CB 1.587 34.050 32.500 -0.062 0.000 1.404 100 K HN 0.537 nan 8.250 nan 0.000 0.450 101 E N 1.750 121.910 120.200 -0.067 0.000 2.419 101 E HA 0.032 4.381 4.350 -0.001 0.000 0.190 101 E C -0.481 176.095 176.600 -0.041 0.000 1.040 101 E CA 0.260 56.632 56.400 -0.047 0.000 0.900 101 E CB 0.232 29.933 29.700 0.003 0.000 1.054 101 E HN 0.599 nan 8.360 nan 0.000 0.462 102 E N -0.855 119.315 120.200 -0.050 0.000 2.445 102 E HA 0.290 4.639 4.350 -0.001 0.000 0.279 102 E C -0.885 175.690 176.600 -0.042 0.000 1.018 102 E CA -0.737 55.641 56.400 -0.036 0.000 0.816 102 E CB 0.890 30.577 29.700 -0.022 0.000 1.356 102 E HN -0.211 nan 8.360 nan 0.000 0.462 103 D N 0.082 120.462 120.400 -0.033 0.000 2.699 103 D HA -0.143 4.497 4.640 -0.001 0.000 0.239 103 D C -0.587 175.687 176.300 -0.043 0.000 1.136 103 D CA 0.732 54.712 54.000 -0.035 0.000 0.668 103 D CB -1.336 39.446 40.800 -0.031 0.000 1.060 103 D HN 0.520 nan 8.370 nan 0.000 0.429 104 N N -0.230 118.445 118.700 -0.041 0.000 2.204 104 N HA 0.184 4.923 4.740 -0.001 0.000 0.219 104 N C 1.808 177.300 175.510 -0.030 0.000 1.151 104 N CA -0.211 52.815 53.050 -0.040 0.000 0.867 104 N CB 0.168 38.630 38.487 -0.040 0.000 1.043 104 N HN 0.394 nan 8.380 nan 0.000 0.516 105 L N -0.291 120.912 121.223 -0.035 0.000 2.017 105 L HA -0.053 4.287 4.340 -0.001 0.000 0.208 105 L C 2.373 179.217 176.870 -0.045 0.000 1.073 105 L CA 1.625 56.444 54.840 -0.035 0.000 0.745 105 L CB -0.656 41.379 42.059 -0.039 0.000 0.894 105 L HN 0.189 nan 8.230 nan 0.000 0.432 106 G N -0.515 108.250 108.800 -0.058 0.000 2.408 106 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.217 106 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.217 106 G C 1.596 176.445 174.900 -0.085 0.000 1.150 106 G CA 0.724 45.779 45.100 -0.075 0.000 0.776 106 G HN 0.180 nan 8.290 nan 0.000 0.542 107 V N 1.659 121.522 119.914 -0.084 0.000 2.392 107 V HA -0.172 3.947 4.120 -0.001 0.000 0.249 107 V C 3.304 179.341 176.094 -0.095 0.000 1.059 107 V CA 1.947 64.170 62.300 -0.128 0.000 1.051 107 V CB -0.851 30.923 31.823 -0.081 0.000 0.658 107 V HN 0.469 nan 8.190 nan 0.000 0.455 108 A N -0.129 122.688 122.820 -0.005 0.000 1.933 108 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 108 A C 2.392 179.989 177.584 0.021 0.000 1.175 108 A CA 2.018 54.085 52.037 0.049 0.000 0.628 108 A CB -0.632 18.387 19.000 0.031 0.000 0.814 108 A HN 0.356 nan 8.150 nan 0.000 0.444 109 V N -0.024 119.875 119.914 -0.025 0.000 2.343 109 V HA -0.339 3.781 4.120 -0.001 0.000 0.247 109 V C 2.637 178.712 176.094 -0.032 0.000 1.051 109 V CA 2.284 64.566 62.300 -0.029 0.000 1.036 109 V CB -1.012 30.776 31.823 -0.059 0.000 0.654 109 V HN 0.643 nan 8.190 nan 0.000 0.451 110 Q N -0.956 118.792 119.800 -0.087 0.000 2.061 110 Q HA -0.219 4.120 4.340 -0.001 0.000 0.204 110 Q C 2.358 178.308 176.000 -0.083 0.000 0.984 110 Q CA 1.808 57.540 55.803 -0.118 0.000 0.846 110 Q CB -0.302 28.300 28.738 -0.227 0.000 0.902 110 Q HN 0.694 nan 8.270 nan 0.000 0.421 111 H N -0.042 119.036 119.070 0.014 0.000 2.387 111 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 111 H C 2.046 177.388 175.328 0.023 0.000 1.090 111 H CA 1.421 57.481 56.048 0.019 0.000 1.332 111 H CB -0.308 29.463 29.762 0.015 0.000 1.386 111 H HN 0.340 nan 8.280 nan 0.000 0.516 112 A N 0.536 123.431 122.820 0.125 0.000 1.902 112 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 112 A C 2.842 180.472 177.584 0.077 0.000 1.181 112 A CA 1.641 53.727 52.037 0.083 0.000 0.623 112 A CB -0.745 18.289 19.000 0.056 0.000 0.818 112 A HN 0.228 nan 8.150 nan 0.000 0.443 113 V N -0.048 119.909 119.914 0.072 0.000 2.453 113 V HA -0.181 3.938 4.120 -0.001 0.000 0.247 113 V C 2.511 178.662 176.094 0.095 0.000 1.048 113 V CA 1.601 63.954 62.300 0.088 0.000 1.049 113 V CB -0.691 31.188 31.823 0.094 0.000 0.672 113 V HN 0.549 nan 8.190 nan 0.000 0.457 114 L N 0.034 121.310 121.223 0.089 0.000 2.079 114 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 114 L C 2.579 179.500 176.870 0.084 0.000 1.081 114 L CA 1.887 56.780 54.840 0.089 0.000 0.752 114 L CB -0.577 41.546 42.059 0.106 0.000 0.896 114 L HN 0.329 nan 8.230 nan 0.000 0.433 115 K N 0.743 121.196 120.400 0.088 0.000 2.026 115 K HA -0.230 4.089 4.320 -0.001 0.000 0.208 115 K C 2.185 178.822 176.600 0.062 0.000 1.048 115 K CA 1.578 57.907 56.287 0.070 0.000 0.929 115 K CB -0.131 32.409 32.500 0.065 0.000 0.713 115 K HN 0.227 nan 8.250 nan 0.000 0.439 116 I N 0.957 121.568 120.570 0.069 0.000 2.179 116 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 116 I C 1.966 178.124 176.117 0.069 0.000 1.088 116 I CA 1.297 62.636 61.300 0.065 0.000 1.357 116 I CB 0.021 38.066 38.000 0.075 0.000 1.051 116 I HN 0.227 nan 8.210 nan 0.000 0.409 117 I N 0.669 121.290 120.570 0.085 0.000 2.286 117 I HA -0.297 3.873 4.170 -0.001 0.000 0.248 117 I C 2.003 178.149 176.117 0.047 0.000 1.115 117 I CA 1.178 62.530 61.300 0.086 0.000 1.392 117 I CB -0.692 37.365 38.000 0.095 0.000 1.065 117 I HN 0.259 nan 8.210 nan 0.000 0.418 118 D N 0.776 121.202 120.400 0.044 0.000 2.104 118 D HA -0.252 4.387 4.640 -0.001 0.000 0.194 118 D C 1.998 178.324 176.300 0.043 0.000 0.994 118 D CA 1.385 55.408 54.000 0.037 0.000 0.830 118 D CB -0.282 40.545 40.800 0.044 0.000 0.959 118 D HN 0.430 nan 8.370 nan 0.000 0.452 119 E N 0.110 120.336 120.200 0.044 0.000 2.058 119 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 119 E C 2.220 178.840 176.600 0.033 0.000 0.997 119 E CA 0.645 57.069 56.400 0.040 0.000 0.801 119 E CB -0.160 29.561 29.700 0.034 0.000 0.746 119 E HN 0.111 nan 8.360 nan 0.000 0.450 120 L N 1.475 122.710 121.223 0.020 0.000 2.013 120 L HA -0.233 4.106 4.340 -0.001 0.000 0.212 120 L C 1.984 178.869 176.870 0.025 0.000 1.073 120 L CA 2.090 56.929 54.840 -0.002 0.000 0.753 120 L CB -0.377 41.676 42.059 -0.009 0.000 0.890 120 L HN 0.157 nan 8.230 nan 0.000 0.432 121 E N -0.716 119.506 120.200 0.037 0.000 2.072 121 E HA -0.157 4.193 4.350 -0.001 0.000 0.190 121 E C 2.108 178.798 176.600 0.149 0.000 0.982 121 E CA 1.232 57.681 56.400 0.082 0.000 0.803 121 E CB -0.014 29.658 29.700 -0.048 0.000 0.755 121 E HN 0.450 nan 8.360 nan 0.000 0.453 122 I N 1.060 121.695 120.570 0.108 0.000 2.429 122 I HA -0.104 4.065 4.170 -0.001 0.000 0.247 122 I C 1.994 178.169 176.117 0.096 0.000 1.099 122 I CA 1.235 62.604 61.300 0.114 0.000 1.422 122 I CB -0.622 37.434 38.000 0.093 0.000 1.112 122 I HN 0.007 nan 8.210 nan 0.000 0.430 123 K N 0.192 120.640 120.400 0.081 0.000 2.108 123 K HA 0.056 4.376 4.320 -0.001 0.000 0.204 123 K C 2.049 178.706 176.600 0.096 0.000 1.036 123 K CA 1.201 57.538 56.287 0.084 0.000 0.965 123 K CB -0.315 32.232 32.500 0.079 0.000 0.804 123 K HN 0.130 nan 8.250 nan 0.000 0.454 124 T N 2.511 117.112 114.554 0.079 0.000 2.746 124 T HA -0.059 4.291 4.350 -0.001 0.000 0.267 124 T C 1.875 176.630 174.700 0.092 0.000 1.039 124 T CA 1.101 63.252 62.100 0.086 0.000 1.142 124 T CB -0.111 68.742 68.868 -0.025 0.000 0.866 124 T HN 0.069 nan 8.240 nan 0.000 0.444 125 L N 0.289 121.548 121.223 0.060 0.000 2.446 125 L HA 0.268 4.608 4.340 -0.001 0.000 0.219 125 L C 1.728 178.600 176.870 0.003 0.000 1.116 125 L CA 0.214 55.072 54.840 0.030 0.000 0.844 125 L CB -0.636 41.452 42.059 0.049 0.000 0.970 125 L HN 0.474 nan 8.230 nan 0.000 0.457 126 G N 1.018 109.844 108.800 0.045 0.000 2.338 126 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.296 126 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.296 126 G C 0.897 175.799 174.900 0.004 0.000 1.040 126 G CA 0.620 45.745 45.100 0.042 0.000 1.004 126 G HN 0.509 nan 8.290 nan 0.000 0.509 127 S N -1.232 114.497 115.700 0.049 0.000 2.501 127 S HA 0.422 4.892 4.470 -0.001 0.000 0.220 127 S C 1.560 176.288 174.600 0.213 0.000 0.997 127 S CA 0.793 59.006 58.200 0.022 0.000 0.919 127 S CB 0.540 63.772 63.200 0.053 0.000 0.778 127 S HN 1.598 nan 8.310 nan 0.000 0.523 128 G N 1.848 110.765 108.800 0.195 0.000 2.527 128 G HA2 0.359 4.318 3.960 -0.001 0.000 0.248 128 G HA3 0.359 4.318 3.960 -0.001 0.000 0.248 128 G C 0.572 175.580 174.900 0.181 0.000 1.231 128 G CA -0.196 45.005 45.100 0.169 0.000 0.838 128 G HN 0.553 nan 8.290 nan 0.000 0.570 129 E N -0.023 120.233 120.200 0.094 0.000 2.216 129 E HA 0.033 4.383 4.350 -0.001 0.000 0.192 129 E C 0.356 176.981 176.600 0.042 0.000 0.988 129 E CA 0.699 57.116 56.400 0.029 0.000 0.834 129 E CB 0.171 29.848 29.700 -0.038 0.000 0.772 129 E HN 0.326 nan 8.360 nan 0.000 0.479 130 K N 1.457 121.890 120.400 0.055 0.000 2.443 130 K HA 0.263 4.583 4.320 -0.001 0.000 0.252 130 K C -0.993 175.644 176.600 0.061 0.000 0.933 130 K CA -0.574 55.744 56.287 0.051 0.000 0.792 130 K CB 2.217 34.737 32.500 0.033 0.000 1.185 130 K HN 0.098 nan 8.250 nan 0.000 0.425 131 S N 0.675 116.412 115.700 0.062 0.000 2.592 131 S HA 0.427 4.897 4.470 -0.001 0.000 0.271 131 S C 0.665 175.293 174.600 0.046 0.000 1.326 131 S CA -0.741 57.495 58.200 0.060 0.000 1.024 131 S CB 1.293 64.529 63.200 0.059 0.000 0.921 131 S HN 0.684 nan 8.310 nan 0.000 0.527 132 G N 0.471 109.298 108.800 0.044 0.000 2.508 132 G HA2 0.343 4.302 3.960 -0.001 0.000 0.278 132 G HA3 0.343 4.302 3.960 -0.001 0.000 0.278 132 G C 0.984 175.902 174.900 0.030 0.000 1.389 132 G CA -0.207 44.914 45.100 0.036 0.000 1.050 132 G HN 1.169 nan 8.290 nan 0.000 0.522 133 S N -1.694 114.022 115.700 0.025 0.000 2.555 133 S HA 0.048 4.518 4.470 -0.001 0.000 0.230 133 S C 1.926 176.539 174.600 0.021 0.000 0.978 133 S CA 0.935 59.147 58.200 0.021 0.000 0.934 133 S CB -0.003 63.207 63.200 0.018 0.000 0.766 133 S HN 0.848 nan 8.310 nan 0.000 0.533 134 G N 0.533 109.348 108.800 0.026 0.000 2.985 134 G HA2 0.481 4.441 3.960 -0.001 0.000 0.209 134 G HA3 0.481 4.441 3.960 -0.001 0.000 0.209 134 G C 0.910 175.826 174.900 0.027 0.000 1.165 134 G CA 0.018 45.134 45.100 0.026 0.000 0.776 134 G HN 1.074 nan 8.290 nan 0.000 0.541 135 G N -0.506 108.310 108.800 0.027 0.000 2.645 135 G HA2 0.280 4.240 3.960 -0.001 0.000 0.246 135 G HA3 0.280 4.240 3.960 -0.001 0.000 0.246 135 G C 0.124 175.044 174.900 0.034 0.000 1.322 135 G CA -0.117 44.998 45.100 0.026 0.000 0.898 135 G HN 1.450 nan 8.290 nan 0.000 0.573 136 A N 0.548 123.385 122.820 0.029 0.000 2.586 136 A HA 0.770 5.089 4.320 -0.001 0.000 0.320 136 A C -0.529 177.066 177.584 0.019 0.000 1.281 136 A CA -0.012 52.047 52.037 0.036 0.000 0.775 136 A CB 1.204 20.230 19.000 0.044 0.000 1.122 136 A HN 0.742 nan 8.150 nan 0.000 0.470 137 P HA -0.019 nan 4.420 nan 0.000 0.233 137 P C 0.714 177.980 177.300 -0.057 0.000 1.167 137 P CA 0.837 63.934 63.100 -0.005 0.000 0.770 137 P CB 0.101 31.823 31.700 0.036 0.000 0.837 138 T N 0.938 115.492 114.554 0.001 0.000 2.897 138 T HA 0.237 4.587 4.350 -0.001 0.000 0.294 138 T C -1.557 173.102 174.700 -0.068 0.000 1.004 138 T CA -1.645 60.442 62.100 -0.020 0.000 1.106 138 T CB 0.877 69.824 68.868 0.132 0.000 0.949 138 T HN -0.155 nan 8.240 nan 0.000 0.520 139 P HA 0.082 nan 4.420 nan 0.000 0.215 139 P C -0.069 177.169 177.300 -0.103 0.000 1.153 139 P CA 1.099 64.118 63.100 -0.135 0.000 0.853 139 P CB -0.070 31.528 31.700 -0.171 0.000 0.788 140 I N -5.999 114.546 120.570 -0.042 0.000 2.913 140 I HA 0.703 4.873 4.170 -0.001 0.000 0.302 140 I C 0.079 176.270 176.117 0.123 0.000 1.246 140 I CA -1.289 60.030 61.300 0.032 0.000 1.010 140 I CB 1.960 39.982 38.000 0.038 0.000 1.259 140 I HN -0.230 nan 8.210 nan 0.000 0.434 141 G N 2.051 110.923 108.800 0.121 0.000 2.828 141 G HA2 0.420 4.379 3.960 -0.001 0.000 0.244 141 G HA3 0.420 4.379 3.960 -0.001 0.000 0.244 141 G C 0.265 175.147 174.900 -0.029 0.000 1.365 141 G CA -0.744 44.394 45.100 0.062 0.000 1.041 141 G HN 0.717 nan 8.290 nan 0.000 0.560 142 M N -0.875 118.534 119.600 -0.319 0.000 2.144 142 M HA -0.001 4.478 4.480 -0.001 0.000 0.260 142 M C 0.948 176.908 176.300 -0.566 0.000 1.067 142 M CA 1.559 56.484 55.300 -0.625 0.000 1.095 142 M CB -0.438 31.469 32.600 -1.156 0.000 1.365 142 M HN 0.466 nan 8.290 nan 0.000 0.406 143 Y N -1.035 119.303 120.300 0.063 0.000 2.811 143 Y HA 0.536 5.086 4.550 -0.000 0.000 0.330 143 Y C 1.558 177.529 175.900 0.118 0.000 1.081 143 Y CA -0.257 57.880 58.100 0.062 0.000 1.408 143 Y CB -0.964 37.517 38.460 0.035 0.000 1.235 143 Y HN 0.228 nan 8.280 nan 0.000 0.529 144 A N 0.203 123.149 122.820 0.210 0.000 1.930 144 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 144 A C 2.039 179.765 177.584 0.238 0.000 1.175 144 A CA 1.166 53.379 52.037 0.293 0.000 0.627 144 A CB -0.358 18.835 19.000 0.320 0.000 0.815 144 A HN 0.507 nan 8.150 nan 0.000 0.443 145 L N 0.096 121.425 121.223 0.176 0.000 2.017 145 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 145 L C 2.418 179.356 176.870 0.113 0.000 1.073 145 L CA 2.454 57.375 54.840 0.135 0.000 0.745 145 L CB -0.898 41.230 42.059 0.115 0.000 0.894 145 L HN 0.486 nan 8.230 nan 0.000 0.432 146 R N 0.037 120.609 120.500 0.119 0.000 2.081 146 R HA -0.192 4.148 4.340 -0.001 0.000 0.235 146 R C 2.128 178.460 176.300 0.054 0.000 1.131 146 R CA 1.833 57.979 56.100 0.075 0.000 0.960 146 R CB -0.275 30.078 30.300 0.088 0.000 0.856 146 R HN 0.692 nan 8.270 nan 0.000 0.436 147 E N -0.959 119.313 120.200 0.119 0.000 2.051 147 E HA -0.281 4.069 4.350 -0.001 0.000 0.192 147 E C 1.876 178.449 176.600 -0.046 0.000 0.991 147 E CA 1.345 57.830 56.400 0.143 0.000 0.799 147 E CB -0.797 29.099 29.700 0.328 0.000 0.748 147 E HN 0.429 nan 8.360 nan 0.000 0.449 148 Y N 2.308 122.293 120.300 -0.525 0.000 2.081 148 Y HA -0.226 4.324 4.550 0.000 0.000 0.280 148 Y C 2.057 177.694 175.900 -0.437 0.000 1.163 148 Y CA 1.626 59.092 58.100 -1.056 0.000 1.135 148 Y CB -0.369 37.475 38.460 -1.027 0.000 0.970 148 Y HN -0.056 nan 8.280 nan 0.000 0.498 149 L N -1.022 119.982 121.223 -0.364 0.000 2.046 149 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 149 L C 2.832 179.551 176.870 -0.252 0.000 1.077 149 L CA 1.580 56.214 54.840 -0.344 0.000 0.747 149 L CB -0.943 41.037 42.059 -0.132 0.000 0.896 149 L HN 0.234 nan 8.230 nan 0.000 0.432 150 S N -0.285 115.324 115.700 -0.152 0.000 2.353 150 S HA -0.215 4.255 4.470 -0.001 0.000 0.222 150 S C 2.148 176.689 174.600 -0.098 0.000 1.035 150 S CA 1.419 59.566 58.200 -0.089 0.000 1.025 150 S CB -0.143 63.039 63.200 -0.029 0.000 0.902 150 S HN 0.445 nan 8.310 nan 0.000 0.440 151 A N 1.468 124.225 122.820 -0.104 0.000 1.877 151 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 151 A C 2.243 179.759 177.584 -0.113 0.000 1.186 151 A CA 1.676 53.682 52.037 -0.052 0.000 0.620 151 A CB -0.743 18.292 19.000 0.057 0.000 0.822 151 A HN 0.587 nan 8.150 nan 0.000 0.443 152 R N -0.628 119.707 120.500 -0.273 0.000 2.081 152 R HA -0.109 4.231 4.340 -0.001 0.000 0.235 152 R C 2.570 178.769 176.300 -0.168 0.000 1.131 152 R CA 1.527 57.465 56.100 -0.270 0.000 0.960 152 R CB -0.283 29.694 30.300 -0.539 0.000 0.856 152 R HN 0.552 nan 8.270 nan 0.000 0.436 153 S N -0.650 114.949 115.700 -0.168 0.000 2.382 153 S HA -0.125 4.344 4.470 -0.001 0.000 0.228 153 S C 1.662 176.223 174.600 -0.065 0.000 1.027 153 S CA 1.921 60.058 58.200 -0.105 0.000 0.991 153 S CB -0.196 62.946 63.200 -0.096 0.000 0.823 153 S HN 0.429 nan 8.310 nan 0.000 0.469 154 T N 1.544 116.065 114.554 -0.055 0.000 2.746 154 T HA -0.049 4.300 4.350 -0.001 0.000 0.267 154 T C 1.834 176.521 174.700 -0.022 0.000 1.039 154 T CA 1.561 63.642 62.100 -0.030 0.000 1.142 154 T CB -0.474 68.383 68.868 -0.019 0.000 0.866 154 T HN 0.284 nan 8.240 nan 0.000 0.444 155 V N 1.366 121.267 119.914 -0.023 0.000 2.307 155 V HA -0.148 3.971 4.120 -0.001 0.000 0.245 155 V C 2.464 178.553 176.094 -0.008 0.000 1.045 155 V CA 1.627 63.922 62.300 -0.008 0.000 1.024 155 V CB -0.652 31.173 31.823 0.003 0.000 0.651 155 V HN 0.512 nan 8.190 nan 0.000 0.449 156 E N -0.016 120.171 120.200 -0.021 0.000 2.065 156 E HA -0.304 4.046 4.350 -0.001 0.000 0.201 156 E C 2.077 178.668 176.600 -0.016 0.000 1.016 156 E CA 1.761 58.149 56.400 -0.019 0.000 0.818 156 E CB -0.273 29.405 29.700 -0.037 0.000 0.749 156 E HN 0.531 nan 8.360 nan 0.000 0.453 157 D N 0.275 120.663 120.400 -0.021 0.000 2.133 157 D HA -0.154 4.486 4.640 -0.001 0.000 0.195 157 D C 1.777 178.071 176.300 -0.010 0.000 0.997 157 D CA 1.157 55.147 54.000 -0.016 0.000 0.840 157 D CB 0.014 40.803 40.800 -0.018 0.000 0.947 157 D HN 0.125 nan 8.370 nan 0.000 0.452 158 K N -0.083 120.313 120.400 -0.007 0.000 2.103 158 K HA -0.012 4.308 4.320 -0.001 0.000 0.204 158 K C 2.338 178.939 176.600 0.001 0.000 1.052 158 K CA 0.404 56.689 56.287 -0.002 0.000 0.945 158 K CB 0.026 32.526 32.500 0.000 0.000 0.722 158 K HN 0.165 nan 8.250 nan 0.000 0.443 159 L N 0.963 122.188 121.223 0.003 0.000 2.156 159 L HA -0.040 4.300 4.340 -0.001 0.000 0.208 159 L C 1.058 177.930 176.870 0.003 0.000 1.095 159 L CA 0.457 55.301 54.840 0.007 0.000 0.770 159 L CB -0.144 41.924 42.059 0.015 0.000 0.914 159 L HN 0.082 nan 8.230 nan 0.000 0.439 160 L N -0.860 120.361 121.223 -0.002 0.000 2.421 160 L HA 0.330 4.670 4.340 -0.001 0.000 0.263 160 L C 1.221 178.089 176.870 -0.005 0.000 1.122 160 L CA -0.543 54.294 54.840 -0.005 0.000 0.804 160 L CB 0.376 42.429 42.059 -0.009 0.000 1.150 160 L HN 0.011 nan 8.230 nan 0.000 0.457 173 G N 0.167 108.967 108.800 -0.000 0.000 2.539 173 G HA2 0.517 4.477 3.960 -0.001 0.000 0.258 173 G HA3 0.517 4.477 3.960 -0.001 0.000 0.258 173 G C 0.669 175.571 174.900 0.003 0.000 1.202 173 G CA 0.547 45.647 45.100 0.001 0.000 0.851 173 G HN 1.356 nan 8.290 nan 0.000 0.556 174 S N -0.410 115.293 115.700 0.004 0.000 2.558 174 S HA 0.043 4.513 4.470 -0.001 0.000 0.288 174 S C 0.909 175.513 174.600 0.007 0.000 1.318 174 S CA -0.127 58.076 58.200 0.005 0.000 1.056 174 S CB 0.722 63.926 63.200 0.006 0.000 0.853 174 S HN 0.501 nan 8.310 nan 0.000 0.505 175 Q N 2.438 122.241 119.800 0.006 0.000 2.220 175 Q HA 0.165 4.504 4.340 -0.001 0.000 0.205 175 Q C 0.379 176.384 176.000 0.008 0.000 0.865 175 Q CA 0.043 55.850 55.803 0.007 0.000 0.960 175 Q CB 0.237 28.978 28.738 0.006 0.000 1.097 175 Q HN 0.647 nan 8.270 nan 0.000 0.493 176 S N 3.013 118.719 115.700 0.009 0.000 2.481 176 S HA 0.089 4.559 4.470 -0.001 0.000 0.282 176 S C -1.252 173.355 174.600 0.011 0.000 1.243 176 S CA -1.083 57.122 58.200 0.008 0.000 1.078 176 S CB 0.759 63.963 63.200 0.008 0.000 0.916 176 S HN 0.073 nan 8.310 nan 0.000 0.495 177 P HA -0.018 nan 4.420 nan 0.000 0.217 177 P C 1.256 178.562 177.300 0.009 0.000 1.151 177 P CA 0.859 63.966 63.100 0.011 0.000 0.828 177 P CB -0.044 31.661 31.700 0.008 0.000 0.788 178 S N -0.139 115.564 115.700 0.005 0.000 2.428 178 S HA -0.067 4.403 4.470 -0.001 0.000 0.230 178 S C 1.840 176.442 174.600 0.004 0.000 1.014 178 S CA 0.496 58.696 58.200 0.001 0.000 0.957 178 S CB -0.981 62.219 63.200 0.000 0.000 0.784 178 S HN 0.046 nan 8.310 nan 0.000 0.499 179 L N 1.480 122.709 121.223 0.009 0.000 2.046 179 L HA 0.017 4.357 4.340 -0.001 0.000 0.208 179 L C 2.005 178.889 176.870 0.023 0.000 1.077 179 L CA 1.354 56.202 54.840 0.014 0.000 0.747 179 L CB -0.598 41.469 42.059 0.014 0.000 0.896 179 L HN 0.256 nan 8.230 nan 0.000 0.432 180 L N -0.968 120.272 121.223 0.029 0.000 2.046 180 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 180 L C 2.241 179.129 176.870 0.031 0.000 1.077 180 L CA 1.765 56.637 54.840 0.052 0.000 0.747 180 L CB -0.527 41.567 42.059 0.057 0.000 0.896 180 L HN 0.273 nan 8.230 nan 0.000 0.432 181 L N -0.897 120.324 121.223 -0.005 0.000 2.141 181 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 181 L C 2.506 179.333 176.870 -0.072 0.000 1.094 181 L CA 1.212 56.019 54.840 -0.054 0.000 0.763 181 L CB -0.496 41.539 42.059 -0.040 0.000 0.908 181 L HN 0.403 nan 8.230 nan 0.000 0.437 182 E N 0.393 120.577 120.200 -0.027 0.000 2.106 182 E HA -0.256 4.093 4.350 -0.001 0.000 0.192 182 E C 2.203 178.802 176.600 -0.001 0.000 0.984 182 E CA 0.872 57.266 56.400 -0.010 0.000 0.806 182 E CB 0.070 29.776 29.700 0.010 0.000 0.750 182 E HN 0.281 nan 8.360 nan 0.000 0.458 183 L N 1.439 122.670 121.223 0.014 0.000 2.012 183 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 183 L C 2.500 179.368 176.870 -0.003 0.000 1.073 183 L CA 1.870 56.748 54.840 0.064 0.000 0.748 183 L CB -0.418 41.733 42.059 0.153 0.000 0.891 183 L HN 0.000 nan 8.230 nan 0.000 0.431 184 R N -1.244 119.063 120.500 -0.321 0.000 2.096 184 R HA -0.219 4.121 4.340 -0.001 0.000 0.235 184 R C 2.321 178.434 176.300 -0.311 0.000 1.127 184 R CA 1.618 57.218 56.100 -0.834 0.000 0.968 184 R CB -0.182 29.417 30.300 -1.168 0.000 0.861 184 R HN 0.411 nan 8.270 nan 0.000 0.440 185 Q N 0.554 120.260 119.800 -0.155 0.000 2.172 185 Q HA -0.003 4.336 4.340 -0.001 0.000 0.200 185 Q C 1.847 177.883 176.000 0.060 0.000 0.964 185 Q CA 1.319 57.091 55.803 -0.052 0.000 0.855 185 Q CB -0.028 28.691 28.738 -0.033 0.000 0.918 185 Q HN 0.434 nan 8.270 nan 0.000 0.444 186 I N 0.468 121.109 120.570 0.119 0.000 2.142 186 I HA -0.308 3.861 4.170 -0.001 0.000 0.240 186 I C 1.558 177.935 176.117 0.432 0.000 1.078 186 I CA 1.437 62.919 61.300 0.304 0.000 1.343 186 I CB -0.331 37.815 38.000 0.243 0.000 1.046 186 I HN 0.190 nan 8.210 nan 0.000 0.405 187 D N 1.080 121.673 120.400 0.322 0.000 2.106 187 D HA -0.223 4.417 4.640 -0.001 0.000 0.191 187 D C 2.221 178.628 176.300 0.179 0.000 0.997 187 D CA 1.858 56.039 54.000 0.303 0.000 0.834 187 D CB -0.361 40.599 40.800 0.266 0.000 0.956 187 D HN 0.393 nan 8.370 nan 0.000 0.448 188 A N 0.793 123.658 122.820 0.075 0.000 1.877 188 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 188 A C 1.889 179.594 177.584 0.201 0.000 1.186 188 A CA 1.877 53.928 52.037 0.023 0.000 0.620 188 A CB -0.465 18.462 19.000 -0.122 0.000 0.822 188 A HN 0.041 nan 8.150 nan 0.000 0.443 189 D N -1.362 119.125 120.400 0.144 0.000 2.183 189 D HA -0.020 4.620 4.640 -0.001 0.000 0.203 189 D C 1.487 177.754 176.300 -0.056 0.000 0.969 189 D CA 0.789 54.812 54.000 0.039 0.000 0.842 189 D CB -0.297 40.487 40.800 -0.027 0.000 0.957 189 D HN 0.460 nan 8.370 nan 0.000 0.484 190 F N 0.208 120.180 119.950 0.037 0.000 2.206 190 F HA -0.093 4.434 4.527 -0.001 0.000 0.298 190 F C 2.322 178.072 175.800 -0.084 0.000 1.090 190 F CA 0.650 58.632 58.000 -0.030 0.000 1.323 190 F CB -0.119 38.843 39.000 -0.064 0.000 1.028 190 F HN -0.082 nan 8.300 nan 0.000 0.492 191 M N -0.745 118.922 119.600 0.113 0.000 2.117 191 M HA -0.152 4.328 4.480 -0.001 0.000 0.262 191 M C 2.337 178.622 176.300 -0.025 0.000 1.065 191 M CA 1.255 56.591 55.300 0.059 0.000 1.114 191 M CB -1.402 31.282 32.600 0.141 0.000 1.361 191 M HN 0.239 nan 8.290 nan 0.000 0.408 192 L N 0.971 122.178 121.223 -0.027 0.000 1.989 192 L HA -0.187 4.153 4.340 -0.001 0.000 0.211 192 L C 2.250 179.002 176.870 -0.197 0.000 1.071 192 L CA 2.018 56.730 54.840 -0.213 0.000 0.749 192 L CB -0.728 41.219 42.059 -0.187 0.000 0.890 192 L HN 0.201 nan 8.230 nan 0.000 0.431 193 K N -1.058 119.225 120.400 -0.195 0.000 2.103 193 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 193 K C 1.931 178.378 176.600 -0.256 0.000 1.048 193 K CA 1.577 57.725 56.287 -0.232 0.000 0.930 193 K CB -0.343 31.973 32.500 -0.307 0.000 0.716 193 K HN 0.301 nan 8.250 nan 0.000 0.444 194 V N 1.819 121.578 119.914 -0.258 0.000 2.343 194 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 194 V C 1.951 177.850 176.094 -0.325 0.000 1.051 194 V CA 1.781 63.840 62.300 -0.401 0.000 1.036 194 V CB -0.448 31.195 31.823 -0.299 0.000 0.654 194 V HN 0.345 nan 8.190 nan 0.000 0.451 195 E N 0.192 120.263 120.200 -0.215 0.000 2.085 195 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 195 E C 2.216 178.723 176.600 -0.156 0.000 0.994 195 E CA 1.426 57.724 56.400 -0.169 0.000 0.801 195 E CB -0.239 29.360 29.700 -0.168 0.000 0.743 195 E HN 0.513 nan 8.360 nan 0.000 0.453 196 L N 0.511 121.632 121.223 -0.170 0.000 2.044 196 L HA -0.101 4.238 4.340 -0.001 0.000 0.205 196 L C 2.664 179.471 176.870 -0.105 0.000 1.075 196 L CA 0.866 55.625 54.840 -0.135 0.000 0.747 196 L CB -0.535 41.432 42.059 -0.154 0.000 0.903 196 L HN 0.126 nan 8.230 nan 0.000 0.435 197 A N 0.623 123.347 122.820 -0.159 0.000 1.908 197 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 197 A C 2.457 180.028 177.584 -0.021 0.000 1.181 197 A CA 2.500 54.481 52.037 -0.093 0.000 0.627 197 A CB -1.118 17.745 19.000 -0.228 0.000 0.818 197 A HN 0.546 nan 8.150 nan 0.000 0.445 198 T N -3.614 110.866 114.554 -0.123 0.000 2.788 198 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 198 T C 1.866 176.574 174.700 0.013 0.000 1.044 198 T CA 2.167 64.266 62.100 -0.001 0.000 1.139 198 T CB -0.979 67.870 68.868 -0.031 0.000 0.867 198 T HN 0.379 nan 8.240 nan 0.000 0.454 199 T N 0.293 114.845 114.554 -0.003 0.000 2.857 199 T HA -0.127 4.223 4.350 -0.001 0.000 0.266 199 T C 1.884 176.617 174.700 0.055 0.000 1.048 199 T CA 1.448 63.555 62.100 0.012 0.000 1.139 199 T CB -0.576 68.290 68.868 -0.004 0.000 0.874 199 T HN 0.662 nan 8.240 nan 0.000 0.455 200 H N 0.267 119.314 119.070 -0.038 0.000 2.357 200 H HA 0.070 4.626 4.556 -0.000 0.000 0.301 200 H C 1.955 177.269 175.328 -0.022 0.000 1.082 200 H CA 1.572 57.604 56.048 -0.027 0.000 1.342 200 H CB -0.534 29.212 29.762 -0.026 0.000 1.389 200 H HN 0.299 nan 8.280 nan 0.000 0.511 201 L N -0.187 121.046 121.223 0.016 0.000 2.046 201 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 201 L C 2.268 179.066 176.870 -0.119 0.000 1.077 201 L CA 1.845 56.643 54.840 -0.070 0.000 0.747 201 L CB -0.899 41.176 42.059 0.025 0.000 0.896 201 L HN 0.186 nan 8.230 nan 0.000 0.432 202 S N -1.137 114.521 115.700 -0.070 0.000 2.399 202 S HA -0.179 4.291 4.470 -0.001 0.000 0.231 202 S C 1.779 176.333 174.600 -0.077 0.000 1.022 202 S CA 1.610 59.764 58.200 -0.076 0.000 0.983 202 S CB -0.547 62.630 63.200 -0.039 0.000 0.803 202 S HN 0.598 nan 8.310 nan 0.000 0.480 203 T N 1.983 116.491 114.554 -0.076 0.000 2.737 203 T HA -0.060 4.290 4.350 -0.001 0.000 0.265 203 T C 1.851 176.493 174.700 -0.095 0.000 1.038 203 T CA 1.471 63.529 62.100 -0.071 0.000 1.144 203 T CB -0.316 68.513 68.868 -0.065 0.000 0.866 203 T HN 0.247 nan 8.240 nan 0.000 0.434 204 M N 1.324 120.827 119.600 -0.161 0.000 2.117 204 M HA -0.031 4.449 4.480 -0.001 0.000 0.262 204 M C 2.128 178.359 176.300 -0.114 0.000 1.065 204 M CA 1.323 56.533 55.300 -0.149 0.000 1.114 204 M CB -0.792 31.684 32.600 -0.208 0.000 1.361 204 M HN 0.062 nan 8.290 nan 0.000 0.408 205 V N 0.312 120.117 119.914 -0.181 0.000 2.295 205 V HA -0.303 3.817 4.120 -0.001 0.000 0.246 205 V C 2.411 178.497 176.094 -0.014 0.000 1.049 205 V CA 2.172 64.344 62.300 -0.212 0.000 1.024 205 V CB -0.769 30.831 31.823 -0.371 0.000 0.648 205 V HN 0.476 nan 8.190 nan 0.000 0.447 206 R N 0.075 120.566 120.500 -0.016 0.000 2.096 206 R HA -0.129 4.211 4.340 -0.001 0.000 0.235 206 R C 2.427 178.764 176.300 0.061 0.000 1.127 206 R CA 1.465 57.587 56.100 0.035 0.000 0.968 206 R CB -0.609 29.701 30.300 0.016 0.000 0.861 206 R HN 0.547 nan 8.270 nan 0.000 0.440 207 A N 0.631 123.474 122.820 0.038 0.000 1.902 207 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 207 A C 2.334 179.980 177.584 0.104 0.000 1.181 207 A CA 1.352 53.422 52.037 0.055 0.000 0.623 207 A CB -0.411 18.604 19.000 0.025 0.000 0.818 207 A HN 0.119 nan 8.150 nan 0.000 0.443 208 V N 0.137 120.131 119.914 0.134 0.000 2.453 208 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 208 V C 2.388 178.647 176.094 0.275 0.000 1.048 208 V CA 1.765 64.202 62.300 0.228 0.000 1.049 208 V CB -0.711 31.311 31.823 0.332 0.000 0.672 208 V HN 0.560 nan 8.190 nan 0.000 0.457 209 I N 0.886 121.615 120.570 0.265 0.000 2.118 209 I HA -0.322 3.848 4.170 -0.001 0.000 0.241 209 I C 2.466 178.722 176.117 0.232 0.000 1.070 209 I CA 2.371 63.816 61.300 0.242 0.000 1.327 209 I CB -0.546 37.570 38.000 0.194 0.000 1.034 209 I HN 0.421 nan 8.210 nan 0.000 0.405 210 N N 0.959 119.764 118.700 0.174 0.000 2.084 210 N HA -0.170 4.570 4.740 -0.001 0.000 0.190 210 N C 1.798 177.403 175.510 0.159 0.000 1.030 210 N CA 1.800 54.939 53.050 0.148 0.000 0.849 210 N CB -0.153 38.396 38.487 0.103 0.000 1.012 210 N HN 0.330 nan 8.380 nan 0.000 0.423 211 A N -0.819 122.097 122.820 0.160 0.000 1.902 211 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 211 A C 2.205 179.890 177.584 0.167 0.000 1.181 211 A CA 1.354 53.474 52.037 0.139 0.000 0.623 211 A CB -1.224 17.855 19.000 0.131 0.000 0.818 211 A HN 0.604 nan 8.150 nan 0.000 0.443 212 Y N 0.421 120.799 120.300 0.130 0.000 2.163 212 Y HA -0.123 4.427 4.550 -0.001 0.000 0.288 212 Y C 1.950 177.986 175.900 0.227 0.000 1.136 212 Y CA 1.928 60.121 58.100 0.154 0.000 1.147 212 Y CB -0.254 38.278 38.460 0.121 0.000 0.987 212 Y HN 0.199 nan 8.280 nan 0.000 0.509 213 L N -0.334 121.094 121.223 0.341 0.000 2.201 213 L HA -0.214 4.126 4.340 -0.001 0.000 0.212 213 L C 2.224 179.249 176.870 0.259 0.000 1.105 213 L CA 0.921 55.956 54.840 0.325 0.000 0.775 213 L CB -0.457 41.786 42.059 0.306 0.000 0.913 213 L HN 0.317 nan 8.230 nan 0.000 0.440 214 L N -0.641 120.666 121.223 0.140 0.000 2.240 214 L HA -0.063 4.277 4.340 -0.001 0.000 0.211 214 L C 1.580 178.427 176.870 -0.038 0.000 1.106 214 L CA 0.735 55.611 54.840 0.060 0.000 0.793 214 L CB -0.210 41.876 42.059 0.043 0.000 0.927 214 L HN 0.358 nan 8.230 nan 0.000 0.446 215 N N -0.910 117.749 118.700 -0.069 0.000 2.184 215 N HA -0.033 4.706 4.740 -0.001 0.000 0.206 215 N C 1.515 176.868 175.510 -0.262 0.000 1.151 215 N CA 0.045 53.002 53.050 -0.155 0.000 0.878 215 N CB 0.333 38.769 38.487 -0.086 0.000 1.014 215 N HN 0.497 nan 8.380 nan 0.000 0.512 216 W N 2.210 123.275 121.300 -0.391 0.000 2.374 216 W HA -0.030 4.630 4.660 -0.001 0.000 0.288 216 W C 0.998 177.358 176.519 -0.265 0.000 1.218 216 W CA 0.414 57.447 57.345 -0.519 0.000 1.245 216 W CB -0.634 28.386 29.460 -0.733 0.000 1.126 216 W HN -0.070 nan 8.180 nan 0.000 0.545 217 K N 0.860 120.581 120.400 -1.133 0.000 2.026 217 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 217 K C 2.184 178.535 176.600 -0.414 0.000 1.048 217 K CA 1.687 57.399 56.287 -0.959 0.000 0.929 217 K CB -0.227 31.665 32.500 -1.013 0.000 0.713 217 K HN -0.045 nan 8.250 nan 0.000 0.439 218 K N 0.907 121.111 120.400 -0.326 0.000 2.228 218 K HA -0.000 4.320 4.320 -0.001 0.000 0.202 218 K C 2.120 178.641 176.600 -0.133 0.000 1.051 218 K CA 0.650 56.821 56.287 -0.193 0.000 0.960 218 K CB -0.066 32.336 32.500 -0.164 0.000 0.743 218 K HN 0.176 nan 8.250 nan 0.000 0.458 219 L N 0.724 121.874 121.223 -0.122 0.000 2.042 219 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 219 L C 2.182 179.046 176.870 -0.011 0.000 1.076 219 L CA 0.895 55.704 54.840 -0.052 0.000 0.749 219 L CB -0.363 41.681 42.059 -0.026 0.000 0.893 219 L HN 0.085 nan 8.230 nan 0.000 0.432 220 I N -1.321 119.252 120.570 0.005 0.000 2.400 220 I HA -0.057 4.113 4.170 -0.001 0.000 0.248 220 I C 0.898 177.014 176.117 -0.001 0.000 1.109 220 I CA 1.040 62.368 61.300 0.048 0.000 1.425 220 I CB -0.439 37.642 38.000 0.135 0.000 1.094 220 I HN 0.285 nan 8.210 nan 0.000 0.425 221 Q N 1.537 121.307 119.800 -0.051 0.000 2.798 221 Q HA 0.260 4.600 4.340 -0.001 0.000 0.250 221 Q C -1.837 174.115 176.000 -0.079 0.000 1.006 221 Q CA -1.475 54.294 55.803 -0.057 0.000 0.759 221 Q CB 1.763 30.463 28.738 -0.064 0.000 1.201 221 Q HN 0.219 nan 8.270 nan 0.000 0.486 222 P HA -0.056 nan 4.420 nan 0.000 0.229 222 P C -0.085 177.174 177.300 -0.068 0.000 1.160 222 P CA 0.610 63.663 63.100 -0.078 0.000 0.777 222 P CB 0.736 32.388 31.700 -0.079 0.000 0.814 223 R N -0.082 120.385 120.500 -0.055 0.000 2.561 223 R HA 0.469 4.809 4.340 -0.001 0.000 0.297 223 R C -0.308 175.968 176.300 -0.041 0.000 0.969 223 R CA -0.388 55.685 56.100 -0.045 0.000 0.879 223 R CB 1.781 32.060 30.300 -0.035 0.000 1.178 223 R HN -0.056 nan 8.270 nan 0.000 0.445 224 T N -0.820 113.711 114.554 -0.038 0.000 2.786 224 T HA 0.544 4.894 4.350 -0.001 0.000 0.283 224 T C 0.369 175.061 174.700 -0.013 0.000 0.992 224 T CA -0.894 61.188 62.100 -0.031 0.000 0.954 224 T CB 1.875 70.718 68.868 -0.042 0.000 0.934 224 T HN 0.624 nan 8.240 nan 0.000 0.440 225 G N 1.046 109.843 108.800 -0.004 0.000 2.400 225 G HA2 0.542 4.501 3.960 -0.001 0.000 0.301 225 G HA3 0.542 4.501 3.960 -0.001 0.000 0.301 225 G C -0.111 174.809 174.900 0.034 0.000 1.154 225 G CA -0.732 44.373 45.100 0.008 0.000 0.852 225 G HN 1.638 nan 8.290 nan 0.000 0.511 226 S N -0.010 115.726 115.700 0.059 0.000 3.015 226 S HA -0.017 4.452 4.470 -0.001 0.000 0.135 226 S C -1.040 173.686 174.600 0.210 0.000 0.774 226 S CA -0.724 57.568 58.200 0.153 0.000 0.845 226 S CB 0.144 63.497 63.200 0.255 0.000 1.565 226 S HN 0.556 nan 8.310 nan 0.000 0.576 227 D N 1.758 122.186 120.400 0.048 0.000 2.688 227 D HA 0.198 4.837 4.640 -0.001 0.000 0.228 227 D C 1.246 177.557 176.300 0.018 0.000 1.116 227 D CA -0.126 53.898 54.000 0.041 0.000 1.023 227 D CB -0.189 40.611 40.800 0.001 0.000 1.100 227 D HN 0.669 nan 8.370 nan 0.000 0.487 228 H N 1.159 120.223 119.070 -0.011 0.000 2.495 228 H HA -0.024 4.532 4.556 -0.001 0.000 0.287 228 H C 1.561 176.884 175.328 -0.009 0.000 1.033 228 H CA 0.616 56.658 56.048 -0.010 0.000 1.307 228 H CB 0.419 30.175 29.762 -0.011 0.000 1.401 228 H HN 0.449 nan 8.280 nan 0.000 0.555 229 M N 0.720 120.384 119.600 0.106 0.000 2.394 229 M HA -0.011 4.468 4.480 -0.001 0.000 0.264 229 M C 0.355 176.673 176.300 0.030 0.000 1.073 229 M CA 0.537 55.871 55.300 0.056 0.000 1.111 229 M CB 0.526 33.149 32.600 0.038 0.000 1.401 229 M HN -0.115 nan 8.290 nan 0.000 0.448 230 V N 0.071 119.997 119.914 0.020 0.000 2.667 230 V HA 0.496 4.615 4.120 -0.001 0.000 0.308 230 V C 0.029 176.121 176.094 -0.004 0.000 1.048 230 V CA -0.544 61.759 62.300 0.005 0.000 0.928 230 V CB 1.774 33.597 31.823 0.001 0.000 1.004 230 V HN 0.367 nan 8.190 nan 0.000 0.444 231 S N 0.000 115.697 115.700 -0.004 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 231 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 231 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517