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 3jse_1_U 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 TGTDHMFS 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 0.000 176.603 176.600 0.005 0.000 0.988 4 K CA 0.000 56.289 56.287 0.004 0.000 0.838 4 K CB 0.000 32.502 32.500 0.004 0.000 1.064 5 R N 1.525 122.027 120.500 0.004 0.000 2.092 5 R HA -0.002 4.337 4.340 -0.001 0.000 0.231 5 R C 1.720 178.023 176.300 0.006 0.000 1.119 5 R CA 1.715 57.818 56.100 0.005 0.000 0.970 5 R CB -0.123 30.180 30.300 0.004 0.000 0.864 5 R HN 0.642 nan 8.270 nan 0.000 0.440 6 A N 1.229 124.052 122.820 0.005 0.000 1.898 6 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 6 A C 2.369 179.958 177.584 0.008 0.000 1.181 6 A CA 1.500 53.540 52.037 0.005 0.000 0.620 6 A CB -0.708 18.294 19.000 0.003 0.000 0.819 6 A HN 0.369 nan 8.150 nan 0.000 0.442 7 A N -0.103 122.721 122.820 0.008 0.000 1.917 7 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 7 A C 2.176 179.768 177.584 0.014 0.000 1.182 7 A CA 1.639 53.682 52.037 0.010 0.000 0.633 7 A CB -0.648 18.357 19.000 0.009 0.000 0.819 7 A HN 0.487 nan 8.150 nan 0.000 0.448 8 L N -0.620 120.611 121.223 0.013 0.000 2.017 8 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 8 L C 2.531 179.413 176.870 0.020 0.000 1.073 8 L CA 1.416 56.266 54.840 0.016 0.000 0.745 8 L CB -0.472 41.595 42.059 0.014 0.000 0.894 8 L HN 0.400 nan 8.230 nan 0.000 0.432 9 I N -0.868 119.712 120.570 0.017 0.000 2.252 9 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 9 I C 2.642 178.774 176.117 0.025 0.000 1.102 9 I CA 0.985 62.297 61.300 0.019 0.000 1.385 9 I CB -0.263 37.745 38.000 0.014 0.000 1.064 9 I HN 0.310 nan 8.210 nan 0.000 0.414 10 Q N 1.407 121.220 119.800 0.021 0.000 2.096 10 Q HA -0.199 4.140 4.340 -0.001 0.000 0.204 10 Q C 1.912 177.930 176.000 0.031 0.000 0.982 10 Q CA 1.797 57.614 55.803 0.023 0.000 0.850 10 Q CB -0.246 28.502 28.738 0.017 0.000 0.901 10 Q HN 0.415 nan 8.270 nan 0.000 0.422 11 N N -0.221 118.498 118.700 0.031 0.000 2.069 11 N HA -0.158 4.581 4.740 -0.001 0.000 0.191 11 N C 1.757 177.305 175.510 0.063 0.000 1.031 11 N CA 1.277 54.350 53.050 0.039 0.000 0.852 11 N CB -0.486 38.022 38.487 0.035 0.000 1.018 11 N HN 0.273 nan 8.380 nan 0.000 0.423 12 L N 0.885 122.148 121.223 0.066 0.000 2.013 12 L HA -0.194 4.146 4.340 -0.001 0.000 0.212 12 L C 2.479 179.426 176.870 0.128 0.000 1.073 12 L CA 1.466 56.362 54.840 0.093 0.000 0.753 12 L CB -0.250 41.838 42.059 0.050 0.000 0.890 12 L HN 0.204 nan 8.230 nan 0.000 0.432 13 R N -0.595 119.956 120.500 0.085 0.000 2.093 13 R HA -0.099 4.240 4.340 -0.001 0.000 0.224 13 R C 1.848 178.196 176.300 0.079 0.000 1.101 13 R CA 1.085 57.237 56.100 0.087 0.000 0.979 13 R CB -0.292 30.042 30.300 0.056 0.000 0.877 13 R HN 0.362 nan 8.270 nan 0.000 0.441 14 D N 0.387 120.820 120.400 0.055 0.000 2.182 14 D HA -0.100 4.539 4.640 -0.001 0.000 0.201 14 D C 1.758 178.067 176.300 0.015 0.000 0.986 14 D CA 1.302 55.320 54.000 0.031 0.000 0.847 14 D CB -0.062 40.749 40.800 0.019 0.000 0.942 14 D HN 0.057 nan 8.370 nan 0.000 0.467 15 S N -0.621 115.104 115.700 0.041 0.000 2.377 15 S HA -0.076 4.393 4.470 -0.001 0.000 0.223 15 S C 0.381 174.867 174.600 -0.190 0.000 1.030 15 S CA 0.517 58.691 58.200 -0.044 0.000 0.970 15 S CB -0.054 63.179 63.200 0.055 0.000 0.830 15 S HN 0.246 nan 8.310 nan 0.000 0.473 16 Y N 2.592 122.893 120.300 0.001 0.000 2.721 16 Y HA 0.370 4.919 4.550 -0.001 0.000 0.328 16 Y C 0.852 176.758 175.900 0.009 0.000 1.003 16 Y CA -1.069 57.031 58.100 -0.001 0.000 1.275 16 Y CB 0.189 38.649 38.460 -0.001 0.000 1.097 16 Y HN 0.104 nan 8.280 nan 0.000 0.514 17 T N -2.738 111.859 114.554 0.072 0.000 2.880 17 T HA 0.164 4.513 4.350 -0.001 0.000 0.279 17 T C 1.164 175.912 174.700 0.081 0.000 0.990 17 T CA -0.618 61.522 62.100 0.066 0.000 0.938 17 T CB 1.322 70.205 68.868 0.025 0.000 1.206 17 T HN 0.482 nan 8.240 nan 0.000 0.573 18 E N 0.189 120.439 120.200 0.082 0.000 2.204 18 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 18 E C 2.004 178.643 176.600 0.064 0.000 0.989 18 E CA 1.719 58.182 56.400 0.105 0.000 0.824 18 E CB -0.645 29.111 29.700 0.095 0.000 0.756 18 E HN 0.884 nan 8.360 nan 0.000 0.477 19 T N -1.682 112.888 114.554 0.025 0.000 3.055 19 T HA 0.029 4.378 4.350 -0.001 0.000 0.265 19 T C 2.080 176.791 174.700 0.017 0.000 1.111 19 T CA 0.891 63.017 62.100 0.044 0.000 1.118 19 T CB -0.016 68.861 68.868 0.015 0.000 0.909 19 T HN -0.064 nan 8.240 nan 0.000 0.501 20 S N 2.563 118.257 115.700 -0.011 0.000 2.355 20 S HA -0.116 4.353 4.470 -0.001 0.000 0.222 20 S C 2.535 177.083 174.600 -0.088 0.000 1.031 20 S CA 1.481 59.647 58.200 -0.057 0.000 0.993 20 S CB -0.507 62.668 63.200 -0.041 0.000 0.859 20 S HN 0.830 nan 8.310 nan 0.000 0.453 21 S N 1.079 116.750 115.700 -0.049 0.000 2.436 21 S HA 0.030 4.499 4.470 -0.001 0.000 0.228 21 S C 1.600 175.988 174.600 -0.353 0.000 1.014 21 S CA 0.415 58.505 58.200 -0.184 0.000 0.950 21 S CB -0.574 62.602 63.200 -0.039 0.000 0.784 21 S HN 0.409 nan 8.310 nan 0.000 0.504 22 F N 3.268 123.025 119.950 -0.322 0.000 2.128 22 F HA 0.221 4.747 4.527 -0.001 0.000 0.295 22 F C 2.555 178.164 175.800 -0.317 0.000 1.100 22 F CA 0.299 58.098 58.000 -0.334 0.000 1.260 22 F CB -1.137 37.733 39.000 -0.216 0.000 1.009 22 F HN 0.253 nan 8.300 nan 0.000 0.476 23 A N 0.142 122.781 122.820 -0.302 0.000 1.915 23 A HA -0.243 4.076 4.320 -0.001 0.000 0.220 23 A C 2.363 179.683 177.584 -0.440 0.000 1.198 23 A CA 2.619 54.439 52.037 -0.360 0.000 0.647 23 A CB -1.524 17.348 19.000 -0.214 0.000 0.825 23 A HN 0.280 nan 8.150 nan 0.000 0.456 24 V N 0.358 119.979 119.914 -0.488 0.000 2.343 24 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 24 V C 2.409 177.975 176.094 -0.880 0.000 1.051 24 V CA 1.811 63.688 62.300 -0.703 0.000 1.036 24 V CB -0.642 30.674 31.823 -0.845 0.000 0.654 24 V HN 0.544 nan 8.190 nan 0.000 0.451 25 I N -0.106 120.003 120.570 -0.769 0.000 2.439 25 I HA -0.147 4.022 4.170 -0.001 0.000 0.251 25 I C 2.493 178.389 176.117 -0.368 0.000 1.139 25 I CA 1.366 62.331 61.300 -0.559 0.000 1.438 25 I CB -1.065 36.655 38.000 -0.466 0.000 1.085 25 I HN 0.474 nan 8.210 nan 0.000 0.427 26 E N 0.559 120.436 120.200 -0.538 0.000 2.077 26 E HA -0.271 4.078 4.350 -0.001 0.000 0.193 26 E C 2.009 178.480 176.600 -0.214 0.000 0.989 26 E CA 1.270 57.419 56.400 -0.419 0.000 0.800 26 E CB -0.014 29.347 29.700 -0.564 0.000 0.746 26 E HN 0.338 nan 8.360 nan 0.000 0.452 27 E N 0.510 120.579 120.200 -0.218 0.000 2.051 27 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 27 E C 1.598 178.262 176.600 0.106 0.000 0.991 27 E CA 1.252 57.607 56.400 -0.075 0.000 0.799 27 E CB -0.286 29.355 29.700 -0.099 0.000 0.748 27 E HN 0.260 nan 8.360 nan 0.000 0.449 28 W N 0.760 121.982 121.300 -0.129 0.000 2.358 28 W HA 0.037 4.697 4.660 -0.001 0.000 0.303 28 W C 2.490 178.963 176.519 -0.077 0.000 1.208 28 W CA 1.294 58.582 57.345 -0.096 0.000 1.274 28 W CB -1.354 28.046 29.460 -0.100 0.000 1.138 28 W HN 0.271 nan 8.180 nan 0.000 0.515 29 A N -0.260 122.636 122.820 0.126 0.000 1.972 29 A HA 0.098 4.418 4.320 -0.001 0.000 0.219 29 A C 2.058 179.661 177.584 0.032 0.000 1.169 29 A CA 2.537 54.609 52.037 0.059 0.000 0.635 29 A CB -0.822 18.190 19.000 0.021 0.000 0.810 29 A HN 0.130 nan 8.150 nan 0.000 0.446 30 A N -1.191 121.639 122.820 0.017 0.000 2.686 30 A HA 0.473 4.792 4.320 -0.001 0.000 0.221 30 A C 2.334 179.927 177.584 0.015 0.000 2.249 30 A CA 1.043 53.084 52.037 0.006 0.000 1.005 30 A CB -1.418 17.573 19.000 -0.015 0.000 1.391 30 A HN 0.721 nan 8.150 nan 0.000 0.536 31 G N -0.478 108.330 108.800 0.014 0.000 2.631 31 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.219 31 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.219 31 G C 1.521 176.436 174.900 0.025 0.000 1.214 31 G CA 2.212 47.323 45.100 0.019 0.000 0.785 31 G HN 0.478 nan 8.290 nan 0.000 0.596 32 T N 1.256 115.838 114.554 0.048 0.000 2.720 32 T HA -0.050 4.299 4.350 -0.001 0.000 0.268 32 T C 2.462 177.144 174.700 -0.029 0.000 1.037 32 T CA 1.173 63.279 62.100 0.011 0.000 1.144 32 T CB -0.244 68.624 68.868 0.001 0.000 0.864 32 T HN 0.149 nan 8.240 nan 0.000 0.444 33 L N 0.544 121.755 121.223 -0.019 0.000 2.131 33 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 33 L C 2.948 179.810 176.870 -0.014 0.000 1.092 33 L CA 1.244 56.066 54.840 -0.029 0.000 0.759 33 L CB -0.478 41.572 42.059 -0.015 0.000 0.903 33 L HN 0.312 nan 8.230 nan 0.000 0.435 34 Q N -0.376 119.422 119.800 -0.003 0.000 2.050 34 Q HA -0.267 4.072 4.340 -0.001 0.000 0.202 34 Q C 2.143 178.144 176.000 0.002 0.000 0.980 34 Q CA 1.771 57.574 55.803 0.000 0.000 0.840 34 Q CB 0.010 28.750 28.738 0.004 0.000 0.898 34 Q HN 0.304 nan 8.270 nan 0.000 0.424 35 E N 0.950 121.153 120.200 0.004 0.000 2.118 35 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 35 E C 1.617 178.226 176.600 0.015 0.000 0.992 35 E CA 1.194 57.600 56.400 0.010 0.000 0.804 35 E CB -0.285 29.422 29.700 0.011 0.000 0.741 35 E HN 0.376 nan 8.360 nan 0.000 0.458 36 I N 0.474 121.046 120.570 0.004 0.000 2.286 36 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 36 I C 2.585 178.709 176.117 0.012 0.000 1.115 36 I CA 1.506 62.815 61.300 0.016 0.000 1.392 36 I CB -0.273 37.719 38.000 -0.014 0.000 1.065 36 I HN 0.248 nan 8.210 nan 0.000 0.418 37 E N 0.887 121.087 120.200 0.000 0.000 2.107 37 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 37 E C 2.315 178.915 176.600 0.000 0.000 0.982 37 E CA 1.088 57.486 56.400 -0.003 0.000 0.809 37 E CB -0.169 29.529 29.700 -0.005 0.000 0.756 37 E HN 0.506 nan 8.360 nan 0.000 0.459 38 G N 1.443 110.247 108.800 0.007 0.000 2.446 38 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 38 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 38 G C 1.572 176.479 174.900 0.012 0.000 1.168 38 G CA 0.944 46.049 45.100 0.009 0.000 0.771 38 G HN 0.238 nan 8.290 nan 0.000 0.551 39 I N 1.395 121.979 120.570 0.022 0.000 2.286 39 I HA -0.177 3.992 4.170 -0.001 0.000 0.248 39 I C 3.283 179.393 176.117 -0.011 0.000 1.115 39 I CA 0.914 62.231 61.300 0.027 0.000 1.392 39 I CB -0.205 37.846 38.000 0.084 0.000 1.065 39 I HN 0.249 nan 8.210 nan 0.000 0.418 40 A N 0.699 123.508 122.820 -0.019 0.000 1.902 40 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 40 A C 2.308 179.872 177.584 -0.033 0.000 1.181 40 A CA 1.520 53.531 52.037 -0.043 0.000 0.623 40 A CB -0.301 18.677 19.000 -0.038 0.000 0.818 40 A HN 0.198 nan 8.150 nan 0.000 0.443 41 K N -0.137 120.254 120.400 -0.017 0.000 2.031 41 K HA 0.042 4.362 4.320 -0.001 0.000 0.205 41 K C 2.313 178.911 176.600 -0.003 0.000 1.049 41 K CA 1.268 57.550 56.287 -0.009 0.000 0.939 41 K CB -1.034 31.464 32.500 -0.003 0.000 0.717 41 K HN 0.423 nan 8.250 nan 0.000 0.438 42 A N 1.695 124.515 122.820 -0.001 0.000 1.892 42 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 42 A C 2.427 180.012 177.584 0.002 0.000 1.188 42 A CA 2.578 54.617 52.037 0.004 0.000 0.631 42 A CB -0.713 18.292 19.000 0.008 0.000 0.822 42 A HN 0.331 nan 8.150 nan 0.000 0.447 43 A N -0.626 122.186 122.820 -0.013 0.000 1.897 43 A HA 0.282 4.601 4.320 -0.001 0.000 0.215 43 A C 2.493 180.082 177.584 0.008 0.000 1.181 43 A CA 1.804 53.830 52.037 -0.019 0.000 0.620 43 A CB -0.935 18.024 19.000 -0.068 0.000 0.821 43 A HN 1.068 nan 8.150 nan 0.000 0.443 44 A N -0.386 122.430 122.820 -0.006 0.000 1.902 44 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 44 A C 2.035 179.656 177.584 0.062 0.000 1.181 44 A CA 1.719 53.762 52.037 0.010 0.000 0.623 44 A CB -0.485 18.504 19.000 -0.018 0.000 0.818 44 A HN 0.632 nan 8.150 nan 0.000 0.443 45 E N -0.189 120.035 120.200 0.039 0.000 2.047 45 E HA -0.125 4.224 4.350 -0.001 0.000 0.191 45 E C 2.243 178.873 176.600 0.050 0.000 0.987 45 E CA 0.939 57.363 56.400 0.040 0.000 0.799 45 E CB -0.232 29.482 29.700 0.024 0.000 0.752 45 E HN 0.527 nan 8.360 nan 0.000 0.449 46 A N 1.159 124.007 122.820 0.048 0.000 1.940 46 A HA -0.248 4.071 4.320 -0.001 0.000 0.219 46 A C 2.122 179.745 177.584 0.065 0.000 1.176 46 A CA 1.786 53.851 52.037 0.047 0.000 0.631 46 A CB -0.963 18.057 19.000 0.033 0.000 0.814 46 A HN 0.477 nan 8.150 nan 0.000 0.446 47 H N -0.341 118.728 119.070 -0.003 0.000 2.421 47 H HA -0.097 4.459 4.556 -0.001 0.000 0.298 47 H C 2.247 177.578 175.328 0.004 0.000 1.087 47 H CA 1.629 57.676 56.048 -0.002 0.000 1.330 47 H CB -0.296 29.455 29.762 -0.017 0.000 1.388 47 H HN 0.436 nan 8.280 nan 0.000 0.526 48 G N 0.231 109.078 108.800 0.078 0.000 2.402 48 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.216 48 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.216 48 G C 1.940 176.833 174.900 -0.011 0.000 1.162 48 G CA 0.882 46.001 45.100 0.031 0.000 0.777 48 G HN 0.328 nan 8.290 nan 0.000 0.539 49 V N 1.203 121.119 119.914 0.004 0.000 2.287 49 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 49 V C 2.790 178.890 176.094 0.010 0.000 1.053 49 V CA 1.716 64.024 62.300 0.013 0.000 1.027 49 V CB -0.401 31.438 31.823 0.026 0.000 0.646 49 V HN 0.388 nan 8.190 nan 0.000 0.447 50 I N -0.511 120.048 120.570 -0.018 0.000 2.315 50 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 50 I C 2.712 178.771 176.117 -0.097 0.000 1.117 50 I CA 1.510 62.800 61.300 -0.016 0.000 1.404 50 I CB -0.453 37.513 38.000 -0.058 0.000 1.071 50 I HN 0.188 nan 8.210 nan 0.000 0.419 51 R N 1.354 121.743 120.500 -0.185 0.000 2.091 51 R HA -0.155 4.184 4.340 -0.001 0.000 0.238 51 R C 0.808 177.069 176.300 -0.066 0.000 1.136 51 R CA 1.535 57.537 56.100 -0.164 0.000 0.959 51 R CB -0.150 30.055 30.300 -0.159 0.000 0.856 51 R HN 0.369 nan 8.270 nan 0.000 0.437 52 N N 0.753 119.436 118.700 -0.028 0.000 2.484 52 N HA 0.056 4.796 4.740 -0.001 0.000 0.245 52 N C -1.062 174.466 175.510 0.031 0.000 1.184 52 N CA 0.244 53.296 53.050 0.002 0.000 0.884 52 N CB 1.103 39.594 38.487 0.007 0.000 1.182 52 N HN 0.017 nan 8.380 nan 0.000 0.493 53 S N -0.378 115.355 115.700 0.056 0.000 2.538 53 S HA 0.403 4.872 4.470 -0.001 0.000 0.288 53 S C -0.067 174.635 174.600 0.171 0.000 1.108 53 S CA -0.643 57.639 58.200 0.136 0.000 0.971 53 S CB 2.322 65.684 63.200 0.270 0.000 1.041 53 S HN 0.023 nan 8.310 nan 0.000 0.483 54 T N 3.224 117.873 114.554 0.159 0.000 2.767 54 T HA 0.436 4.785 4.350 -0.001 0.000 0.284 54 T C -1.168 173.684 174.700 0.254 0.000 0.973 54 T CA -0.172 62.025 62.100 0.162 0.000 0.996 54 T CB 0.169 69.086 68.868 0.081 0.000 0.927 54 T HN 0.400 nan 8.240 nan 0.000 0.456 55 Y N 1.721 122.020 120.300 -0.003 0.000 2.328 55 Y HA 0.609 5.158 4.550 -0.002 0.000 0.337 55 Y C 0.804 176.703 175.900 -0.001 0.000 1.008 55 Y CA -0.741 57.359 58.100 -0.000 0.000 1.129 55 Y CB 1.375 39.837 38.460 0.002 0.000 1.185 55 Y HN 0.833 nan 8.280 nan 0.000 0.476 56 G N 2.388 111.219 108.800 0.052 0.000 3.016 56 G HA2 0.302 4.261 3.960 -0.001 0.000 0.270 56 G HA3 0.302 4.261 3.960 -0.001 0.000 0.270 56 G C 0.526 175.426 174.900 0.001 0.000 1.352 56 G CA -0.789 44.328 45.100 0.028 0.000 1.060 56 G HN 0.611 nan 8.290 nan 0.000 0.538 57 R N -0.796 119.704 120.500 -0.000 0.000 2.159 57 R HA -0.104 4.235 4.340 -0.001 0.000 0.237 57 R C 2.801 179.080 176.300 -0.034 0.000 1.131 57 R CA 1.354 57.450 56.100 -0.008 0.000 0.982 57 R CB -0.386 29.911 30.300 -0.005 0.000 0.868 57 R HN 0.530 nan 8.270 nan 0.000 0.453 58 A N 0.674 123.464 122.820 -0.050 0.000 1.958 58 A HA -0.274 4.045 4.320 -0.001 0.000 0.221 58 A C 1.918 179.440 177.584 -0.103 0.000 1.178 58 A CA 1.664 53.659 52.037 -0.070 0.000 0.642 58 A CB -0.347 18.608 19.000 -0.075 0.000 0.816 58 A HN 0.291 nan 8.150 nan 0.000 0.453 59 Q N -1.047 118.660 119.800 -0.155 0.000 2.378 59 Q HA 0.284 4.624 4.340 -0.001 0.000 0.205 59 Q C 1.969 177.906 176.000 -0.104 0.000 0.954 59 Q CA 1.045 56.709 55.803 -0.232 0.000 0.901 59 Q CB -0.415 27.976 28.738 -0.577 0.000 0.981 59 Q HN 0.660 nan 8.270 nan 0.000 0.483 60 A N 0.152 122.943 122.820 -0.049 0.000 2.208 60 A HA -0.053 4.267 4.320 -0.001 0.000 0.209 60 A C 1.365 178.929 177.584 -0.034 0.000 1.161 60 A CA 0.602 52.627 52.037 -0.022 0.000 0.782 60 A CB 0.005 19.003 19.000 -0.004 0.000 0.816 60 A HN 0.287 nan 8.150 nan 0.000 0.477 61 E N -0.522 119.652 120.200 -0.043 0.000 2.415 61 E HA 0.053 4.403 4.350 -0.001 0.000 0.197 61 E C 0.400 176.978 176.600 -0.038 0.000 1.007 61 E CA 0.315 56.692 56.400 -0.038 0.000 0.890 61 E CB 0.237 29.915 29.700 -0.036 0.000 0.891 61 E HN 0.683 nan 8.360 nan 0.000 0.496 62 K N -0.051 120.323 120.400 -0.044 0.000 2.477 62 K HA 0.427 4.747 4.320 -0.001 0.000 0.255 62 K C -1.110 175.474 176.600 -0.027 0.000 0.952 62 K CA -0.677 55.590 56.287 -0.033 0.000 0.826 62 K CB 2.207 34.688 32.500 -0.031 0.000 1.331 62 K HN -0.281 nan 8.250 nan 0.000 0.437 63 S N 3.549 119.242 115.700 -0.012 0.000 2.430 63 S HA 0.313 4.782 4.470 -0.001 0.000 0.289 63 S C -2.381 172.250 174.600 0.052 0.000 1.143 63 S CA -1.169 57.040 58.200 0.015 0.000 1.067 63 S CB 0.771 63.974 63.200 0.004 0.000 0.964 63 S HN 0.502 nan 8.310 nan 0.000 0.485 64 P HA 0.123 nan 4.420 nan 0.000 0.264 64 P C 0.215 177.560 177.300 0.074 0.000 1.229 64 P CA 0.013 63.156 63.100 0.072 0.000 0.780 64 P CB 0.436 32.196 31.700 0.100 0.000 0.808 65 E N 1.902 122.129 120.200 0.044 0.000 2.268 65 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 65 E C 1.721 178.340 176.600 0.031 0.000 0.995 65 E CA 0.697 57.120 56.400 0.038 0.000 0.836 65 E CB 0.104 29.819 29.700 0.024 0.000 0.763 65 E HN 0.587 nan 8.360 nan 0.000 0.491 66 Q N 0.525 120.342 119.800 0.028 0.000 2.079 66 Q HA -0.158 4.181 4.340 -0.001 0.000 0.200 66 Q C 2.212 178.216 176.000 0.007 0.000 0.974 66 Q CA 0.944 56.758 55.803 0.019 0.000 0.840 66 Q CB 0.125 28.876 28.738 0.022 0.000 0.898 66 Q HN 0.324 nan 8.270 nan 0.000 0.430 67 L N 0.194 121.418 121.223 0.002 0.000 2.027 67 L HA -0.179 4.160 4.340 -0.001 0.000 0.206 67 L C 2.459 179.275 176.870 -0.091 0.000 1.074 67 L CA 0.778 55.575 54.840 -0.073 0.000 0.745 67 L CB -0.633 41.347 42.059 -0.132 0.000 0.898 67 L HN 0.283 nan 8.230 nan 0.000 0.433 68 L N 0.187 121.408 121.223 -0.004 0.000 2.079 68 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 68 L C 2.686 179.567 176.870 0.019 0.000 1.081 68 L CA 1.468 56.326 54.840 0.031 0.000 0.752 68 L CB -1.049 41.056 42.059 0.075 0.000 0.896 68 L HN 0.310 nan 8.230 nan 0.000 0.433 69 G N -0.730 108.079 108.800 0.016 0.000 2.404 69 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.215 69 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.215 69 G C 1.593 176.506 174.900 0.021 0.000 1.174 69 G CA 0.805 45.917 45.100 0.020 0.000 0.780 69 G HN 0.171 nan 8.290 nan 0.000 0.537 70 V N 1.023 120.941 119.914 0.007 0.000 2.261 70 V HA -0.158 3.961 4.120 -0.001 0.000 0.246 70 V C 2.952 179.067 176.094 0.034 0.000 1.047 70 V CA 1.684 63.990 62.300 0.010 0.000 1.015 70 V CB -0.541 31.272 31.823 -0.017 0.000 0.642 70 V HN 0.335 nan 8.190 nan 0.000 0.446 71 L N -0.493 120.734 121.223 0.007 0.000 1.989 71 L HA -0.262 4.077 4.340 -0.001 0.000 0.211 71 L C 2.666 179.599 176.870 0.105 0.000 1.071 71 L CA 2.063 56.939 54.840 0.059 0.000 0.749 71 L CB -0.668 41.390 42.059 -0.002 0.000 0.890 71 L HN 0.349 nan 8.230 nan 0.000 0.431 72 Q N 0.260 120.100 119.800 0.067 0.000 2.135 72 Q HA -0.246 4.093 4.340 -0.001 0.000 0.204 72 Q C 2.249 178.285 176.000 0.059 0.000 0.981 72 Q CA 1.632 57.470 55.803 0.058 0.000 0.856 72 Q CB -0.136 28.626 28.738 0.040 0.000 0.902 72 Q HN 0.238 nan 8.270 nan 0.000 0.425 73 R N -1.378 119.164 120.500 0.071 0.000 2.092 73 R HA -0.177 4.162 4.340 -0.001 0.000 0.231 73 R C 2.003 178.364 176.300 0.100 0.000 1.119 73 R CA 1.373 57.516 56.100 0.070 0.000 0.970 73 R CB -0.377 29.961 30.300 0.065 0.000 0.864 73 R HN 0.427 nan 8.270 nan 0.000 0.440 74 Y N 1.270 121.569 120.300 -0.002 0.000 2.200 74 Y HA -0.216 4.333 4.550 -0.001 0.000 0.290 74 Y C 2.324 178.222 175.900 -0.004 0.000 1.137 74 Y CA 1.988 60.084 58.100 -0.007 0.000 1.163 74 Y CB -0.304 38.151 38.460 -0.009 0.000 0.988 74 Y HN 0.150 nan 8.280 nan 0.000 0.518 75 Q N -0.132 119.644 119.800 -0.041 0.000 2.170 75 Q HA -0.204 4.135 4.340 -0.001 0.000 0.203 75 Q C 1.393 177.334 176.000 -0.098 0.000 0.976 75 Q CA 1.902 57.631 55.803 -0.123 0.000 0.858 75 Q CB -0.090 28.639 28.738 -0.015 0.000 0.907 75 Q HN 0.485 nan 8.270 nan 0.000 0.433 76 D N 0.438 120.817 120.400 -0.035 0.000 2.144 76 D HA -0.141 4.498 4.640 -0.001 0.000 0.200 76 D C 1.904 178.212 176.300 0.014 0.000 0.978 76 D CA 0.629 54.640 54.000 0.017 0.000 0.833 76 D CB -0.139 40.678 40.800 0.028 0.000 0.961 76 D HN 0.248 nan 8.370 nan 0.000 0.470 77 L N 0.674 121.861 121.223 -0.060 0.000 1.976 77 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 77 L C 2.305 179.085 176.870 -0.149 0.000 1.071 77 L CA 1.630 56.416 54.840 -0.091 0.000 0.746 77 L CB -0.466 41.532 42.059 -0.101 0.000 0.890 77 L HN 0.028 nan 8.230 nan 0.000 0.432 78 C N -0.326 118.792 119.300 -0.303 0.000 2.401 78 C HA -0.259 4.200 4.460 -0.001 0.000 0.276 78 C C 2.726 177.663 174.990 -0.087 0.000 1.233 78 C CA 1.198 60.048 59.018 -0.280 0.000 1.753 78 C CB -1.728 25.745 27.740 -0.444 0.000 2.029 78 C HN 0.695 nan 8.230 nan 0.000 0.478 79 H N 1.286 120.273 119.070 -0.138 0.000 2.319 79 H HA -0.136 4.419 4.556 -0.001 0.000 0.299 79 H C 1.837 177.185 175.328 0.033 0.000 1.092 79 H CA 2.024 58.035 56.048 -0.062 0.000 1.302 79 H CB -0.175 29.553 29.762 -0.057 0.000 1.373 79 H HN 0.457 nan 8.280 nan 0.000 0.497 80 N N 0.450 119.095 118.700 -0.092 0.000 2.106 80 N HA -0.116 4.623 4.740 -0.001 0.000 0.188 80 N C 2.274 177.797 175.510 0.022 0.000 1.029 80 N CA 1.061 54.054 53.050 -0.094 0.000 0.848 80 N CB -0.615 37.872 38.487 0.001 0.000 1.007 80 N HN 0.164 nan 8.380 nan 0.000 0.423 81 V N 1.016 120.947 119.914 0.029 0.000 2.332 81 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 81 V C 2.058 178.242 176.094 0.150 0.000 1.055 81 V CA 1.495 63.829 62.300 0.057 0.000 1.038 81 V CB -0.695 31.011 31.823 -0.196 0.000 0.651 81 V HN 0.297 nan 8.190 nan 0.000 0.450 82 Y N 0.100 120.379 120.300 -0.035 0.000 2.145 82 Y HA -0.303 4.247 4.550 -0.001 0.000 0.286 82 Y C 2.600 178.502 175.900 0.004 0.000 1.145 82 Y CA 2.209 60.301 58.100 -0.012 0.000 1.148 82 Y CB -0.405 38.029 38.460 -0.044 0.000 0.981 82 Y HN 0.266 nan 8.280 nan 0.000 0.507 83 C N 0.410 119.819 119.300 0.181 0.000 2.435 83 C HA -0.176 4.283 4.460 -0.001 0.000 0.279 83 C C 2.524 177.531 174.990 0.029 0.000 1.321 83 C CA 1.301 60.367 59.018 0.079 0.000 1.752 83 C CB -1.146 26.569 27.740 -0.040 0.000 1.959 83 C HN 0.636 nan 8.230 nan 0.000 0.500 84 Q N 0.970 120.815 119.800 0.076 0.000 2.083 84 Q HA -0.047 4.293 4.340 -0.001 0.000 0.198 84 Q C 2.569 178.569 176.000 0.000 0.000 0.969 84 Q CA 1.527 57.355 55.803 0.042 0.000 0.838 84 Q CB -0.373 28.454 28.738 0.148 0.000 0.900 84 Q HN 0.698 nan 8.270 nan 0.000 0.436 85 A N 1.648 124.579 122.820 0.185 0.000 1.903 85 A HA -0.264 4.055 4.320 -0.001 0.000 0.219 85 A C 1.968 179.512 177.584 -0.067 0.000 1.191 85 A CA 1.638 53.744 52.037 0.115 0.000 0.638 85 A CB -0.486 18.553 19.000 0.066 0.000 0.823 85 A HN 0.234 nan 8.150 nan 0.000 0.451 86 E N -0.602 119.509 120.200 -0.149 0.000 2.204 86 E HA -0.115 4.235 4.350 -0.001 0.000 0.195 86 E C 2.109 178.665 176.600 -0.074 0.000 0.990 86 E CA 1.467 57.780 56.400 -0.145 0.000 0.821 86 E CB -0.565 29.036 29.700 -0.164 0.000 0.750 86 E HN 0.674 nan 8.360 nan 0.000 0.477 87 T N 1.644 116.177 114.554 -0.036 0.000 2.674 87 T HA -0.107 4.242 4.350 -0.001 0.000 0.265 87 T C 2.128 176.822 174.700 -0.010 0.000 1.039 87 T CA 1.005 63.120 62.100 0.026 0.000 1.150 87 T CB -0.212 68.664 68.868 0.013 0.000 0.864 87 T HN 0.140 nan 8.240 nan 0.000 0.427 88 I N 0.757 121.278 120.570 -0.083 0.000 2.208 88 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 88 I C 2.860 178.979 176.117 0.003 0.000 1.097 88 I CA 1.280 62.545 61.300 -0.059 0.000 1.363 88 I CB -0.436 37.488 38.000 -0.127 0.000 1.051 88 I HN 0.136 nan 8.210 nan 0.000 0.413 89 R N 0.655 121.141 120.500 -0.023 0.000 2.120 89 R HA -0.151 4.188 4.340 -0.001 0.000 0.234 89 R C 2.182 178.453 176.300 -0.048 0.000 1.123 89 R CA 1.898 57.984 56.100 -0.023 0.000 0.975 89 R CB -0.250 30.022 30.300 -0.047 0.000 0.866 89 R HN 0.278 nan 8.270 nan 0.000 0.446 90 T N 0.416 114.912 114.554 -0.096 0.000 2.777 90 T HA -0.074 4.276 4.350 -0.001 0.000 0.266 90 T C 1.822 176.460 174.700 -0.103 0.000 1.040 90 T CA 1.334 63.320 62.100 -0.190 0.000 1.141 90 T CB -0.082 68.492 68.868 -0.491 0.000 0.868 90 T HN 0.032 nan 8.240 nan 0.000 0.444 91 V N 1.296 121.211 119.914 0.002 0.000 2.343 91 V HA -0.143 3.977 4.120 -0.001 0.000 0.247 91 V C 2.321 178.451 176.094 0.059 0.000 1.051 91 V CA 1.523 63.872 62.300 0.081 0.000 1.036 91 V CB -0.550 31.353 31.823 0.135 0.000 0.654 91 V HN 0.473 nan 8.190 nan 0.000 0.451 92 I N 0.312 120.911 120.570 0.049 0.000 2.163 92 I HA -0.177 3.993 4.170 -0.001 0.000 0.240 92 I C 2.690 178.802 176.117 -0.007 0.000 1.081 92 I CA 1.452 62.768 61.300 0.027 0.000 1.353 92 I CB -0.699 37.319 38.000 0.030 0.000 1.054 92 I HN 0.251 nan 8.210 nan 0.000 0.407 93 A N 1.403 124.214 122.820 -0.016 0.000 1.986 93 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 93 A C 2.247 179.819 177.584 -0.019 0.000 1.171 93 A CA 1.908 53.934 52.037 -0.019 0.000 0.640 93 A CB -1.044 17.942 19.000 -0.024 0.000 0.811 93 A HN 0.657 nan 8.150 nan 0.000 0.451 94 I N -4.602 115.953 120.570 -0.025 0.000 3.564 94 I HA 0.114 4.283 4.170 -0.001 0.000 0.294 94 I C 1.241 177.358 176.117 0.000 0.000 1.289 94 I CA 0.609 61.900 61.300 -0.015 0.000 1.325 94 I CB -0.080 37.906 38.000 -0.022 0.000 1.039 94 I HN 0.122 nan 8.210 nan 0.000 0.474 95 R N 0.845 121.344 120.500 -0.003 0.000 2.543 95 R HA 0.455 4.795 4.340 -0.001 0.000 0.323 95 R C 0.014 176.299 176.300 -0.025 0.000 1.002 95 R CA -0.371 55.726 56.100 -0.005 0.000 1.106 95 R CB 0.673 30.975 30.300 0.004 0.000 1.280 95 R HN 0.291 nan 8.270 nan 0.000 0.549 96 I N 4.503 125.055 120.570 -0.030 0.000 2.505 96 I HA 0.043 4.212 4.170 -0.001 0.000 0.287 96 I C -1.511 174.600 176.117 -0.011 0.000 1.104 96 I CA -1.385 59.890 61.300 -0.043 0.000 1.387 96 I CB 0.411 38.393 38.000 -0.029 0.000 1.404 96 I HN -0.092 nan 8.210 nan 0.000 0.528 97 P HA 0.083 nan 4.420 nan 0.000 0.279 97 P C -0.401 176.911 177.300 0.020 0.000 1.282 97 P CA -0.664 62.433 63.100 -0.004 0.000 0.788 97 P CB 0.449 32.136 31.700 -0.021 0.000 1.139 98 E N -0.015 120.198 120.200 0.021 0.000 2.708 98 E HA -0.198 4.151 4.350 -0.001 0.000 0.260 98 E C -0.232 176.407 176.600 0.065 0.000 0.937 98 E CA 0.282 56.709 56.400 0.045 0.000 0.953 98 E CB -0.126 29.588 29.700 0.024 0.000 0.915 98 E HN 0.400 nan 8.360 nan 0.000 0.487 99 H N 4.235 123.312 119.070 0.012 0.000 2.929 99 H HA 0.150 4.705 4.556 -0.001 0.000 0.317 99 H C -0.663 174.672 175.328 0.010 0.000 1.031 99 H CA 0.698 56.757 56.048 0.018 0.000 1.466 99 H CB 0.419 30.192 29.762 0.020 0.000 1.482 99 H HN 0.367 nan 8.280 nan 0.000 0.561 100 K N 3.179 123.409 120.400 -0.282 0.000 2.533 100 K HA 0.152 4.471 4.320 -0.001 0.000 0.272 100 K C -0.407 176.063 176.600 -0.218 0.000 0.985 100 K CA -0.975 55.230 56.287 -0.136 0.000 0.876 100 K CB 1.691 34.144 32.500 -0.077 0.000 1.452 100 K HN 0.549 nan 8.250 nan 0.000 0.439 101 E N 2.094 122.242 120.200 -0.086 0.000 2.370 101 E HA 0.038 4.387 4.350 -0.001 0.000 0.194 101 E C -0.571 175.999 176.600 -0.050 0.000 1.057 101 E CA 0.184 56.544 56.400 -0.066 0.000 1.011 101 E CB -0.025 29.671 29.700 -0.007 0.000 1.132 101 E HN 0.625 nan 8.360 nan 0.000 0.450 102 E N -1.097 119.067 120.200 -0.061 0.000 2.409 102 E HA 0.231 4.580 4.350 -0.001 0.000 0.280 102 E C -0.927 175.647 176.600 -0.043 0.000 1.079 102 E CA -0.729 55.648 56.400 -0.037 0.000 0.840 102 E CB 0.627 30.315 29.700 -0.020 0.000 1.309 102 E HN -0.193 nan 8.360 nan 0.000 0.447 103 D N 0.354 120.736 120.400 -0.030 0.000 2.708 103 D HA -0.147 4.492 4.640 -0.001 0.000 0.236 103 D C -0.660 175.615 176.300 -0.041 0.000 1.146 103 D CA 0.828 54.809 54.000 -0.031 0.000 0.662 103 D CB -1.274 39.508 40.800 -0.030 0.000 1.059 103 D HN 0.523 nan 8.370 nan 0.000 0.428 104 N N 0.084 118.760 118.700 -0.040 0.000 2.273 104 N HA 0.165 4.904 4.740 -0.001 0.000 0.231 104 N C 1.777 177.270 175.510 -0.029 0.000 1.134 104 N CA -0.276 52.749 53.050 -0.041 0.000 0.856 104 N CB 0.189 38.650 38.487 -0.044 0.000 1.068 104 N HN 0.402 nan 8.380 nan 0.000 0.510 105 L N -0.346 120.858 121.223 -0.032 0.000 2.056 105 L HA -0.033 4.306 4.340 -0.001 0.000 0.207 105 L C 2.327 179.172 176.870 -0.041 0.000 1.078 105 L CA 1.459 56.281 54.840 -0.031 0.000 0.749 105 L CB -0.454 41.585 42.059 -0.032 0.000 0.901 105 L HN 0.220 nan 8.230 nan 0.000 0.433 106 G N -0.701 108.066 108.800 -0.055 0.000 2.394 106 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.215 106 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.215 106 G C 1.591 176.442 174.900 -0.082 0.000 1.165 106 G CA 0.613 45.669 45.100 -0.073 0.000 0.784 106 G HN 0.163 nan 8.290 nan 0.000 0.535 107 V N 1.775 121.642 119.914 -0.079 0.000 2.392 107 V HA -0.196 3.923 4.120 -0.001 0.000 0.249 107 V C 3.325 179.369 176.094 -0.083 0.000 1.059 107 V CA 1.989 64.220 62.300 -0.114 0.000 1.051 107 V CB -0.908 30.873 31.823 -0.070 0.000 0.658 107 V HN 0.472 nan 8.190 nan 0.000 0.455 108 A N -0.073 122.741 122.820 -0.009 0.000 1.883 108 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 108 A C 2.414 180.005 177.584 0.012 0.000 1.186 108 A CA 2.273 54.331 52.037 0.034 0.000 0.624 108 A CB -0.777 18.236 19.000 0.022 0.000 0.822 108 A HN 0.346 nan 8.150 nan 0.000 0.444 109 V N -0.050 119.848 119.914 -0.027 0.000 2.287 109 V HA -0.362 3.757 4.120 -0.001 0.000 0.248 109 V C 2.669 178.737 176.094 -0.043 0.000 1.053 109 V CA 2.367 64.647 62.300 -0.034 0.000 1.027 109 V CB -1.042 30.744 31.823 -0.061 0.000 0.646 109 V HN 0.648 nan 8.190 nan 0.000 0.447 110 Q N -0.890 118.852 119.800 -0.097 0.000 2.014 110 Q HA -0.247 4.093 4.340 -0.001 0.000 0.207 110 Q C 2.350 178.276 176.000 -0.123 0.000 0.993 110 Q CA 2.056 57.774 55.803 -0.141 0.000 0.850 110 Q CB -0.331 28.264 28.738 -0.239 0.000 0.916 110 Q HN 0.705 nan 8.270 nan 0.000 0.417 111 H N -0.306 118.771 119.070 0.011 0.000 2.387 111 H HA -0.039 4.516 4.556 -0.001 0.000 0.299 111 H C 2.054 177.395 175.328 0.022 0.000 1.090 111 H CA 1.310 57.368 56.048 0.017 0.000 1.332 111 H CB -0.323 29.448 29.762 0.015 0.000 1.386 111 H HN 0.347 nan 8.280 nan 0.000 0.516 112 A N 0.636 123.521 122.820 0.109 0.000 1.883 112 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 112 A C 2.833 180.460 177.584 0.072 0.000 1.186 112 A CA 1.870 53.953 52.037 0.077 0.000 0.624 112 A CB -0.828 18.202 19.000 0.050 0.000 0.822 112 A HN 0.234 nan 8.150 nan 0.000 0.444 113 V N -0.100 119.852 119.914 0.062 0.000 2.488 113 V HA -0.155 3.964 4.120 -0.001 0.000 0.246 113 V C 2.457 178.603 176.094 0.088 0.000 1.046 113 V CA 1.491 63.839 62.300 0.080 0.000 1.053 113 V CB -0.630 31.243 31.823 0.083 0.000 0.679 113 V HN 0.549 nan 8.190 nan 0.000 0.458 114 L N -0.199 121.072 121.223 0.080 0.000 2.191 114 L HA -0.200 4.139 4.340 -0.001 0.000 0.212 114 L C 2.536 179.455 176.870 0.082 0.000 1.103 114 L CA 1.554 56.444 54.840 0.082 0.000 0.769 114 L CB -0.518 41.599 42.059 0.097 0.000 0.908 114 L HN 0.307 nan 8.230 nan 0.000 0.438 115 K N 0.874 121.326 120.400 0.086 0.000 2.062 115 K HA -0.145 4.174 4.320 -0.001 0.000 0.205 115 K C 2.071 178.709 176.600 0.064 0.000 1.051 115 K CA 1.366 57.696 56.287 0.072 0.000 0.941 115 K CB -0.017 32.525 32.500 0.070 0.000 0.719 115 K HN 0.415 nan 8.250 nan 0.000 0.440 116 I N -2.129 118.482 120.570 0.070 0.000 2.761 116 I HA -0.080 4.090 4.170 -0.001 0.000 0.261 116 I C 1.823 177.981 176.117 0.067 0.000 1.198 116 I CA 0.756 62.096 61.300 0.066 0.000 1.482 116 I CB -0.182 37.860 38.000 0.071 0.000 1.100 116 I HN -0.006 nan 8.210 nan 0.000 0.445 117 I N 1.876 122.494 120.570 0.079 0.000 2.226 117 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 117 I C 2.111 178.250 176.117 0.036 0.000 1.100 117 I CA 1.403 62.746 61.300 0.071 0.000 1.374 117 I CB -0.516 37.530 38.000 0.076 0.000 1.057 117 I HN 0.235 nan 8.210 nan 0.000 0.413 118 D N 0.630 121.053 120.400 0.038 0.000 2.116 118 D HA -0.261 4.378 4.640 -0.001 0.000 0.193 118 D C 1.993 178.316 176.300 0.039 0.000 0.998 118 D CA 1.414 55.435 54.000 0.034 0.000 0.836 118 D CB -0.265 40.561 40.800 0.043 0.000 0.951 118 D HN 0.409 nan 8.370 nan 0.000 0.449 119 E N -0.048 120.177 120.200 0.043 0.000 2.058 119 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 119 E C 2.188 178.807 176.600 0.032 0.000 0.997 119 E CA 0.566 56.993 56.400 0.045 0.000 0.801 119 E CB -0.157 29.572 29.700 0.049 0.000 0.746 119 E HN 0.103 nan 8.360 nan 0.000 0.450 120 L N 1.458 122.687 121.223 0.010 0.000 1.990 120 L HA -0.238 4.101 4.340 -0.001 0.000 0.213 120 L C 2.054 178.921 176.870 -0.004 0.000 1.072 120 L CA 2.089 56.911 54.840 -0.029 0.000 0.755 120 L CB -0.386 41.644 42.059 -0.048 0.000 0.889 120 L HN 0.169 nan 8.230 nan 0.000 0.432 121 E N -0.493 119.716 120.200 0.014 0.000 2.015 121 E HA -0.203 4.146 4.350 -0.001 0.000 0.191 121 E C 2.167 178.842 176.600 0.125 0.000 0.991 121 E CA 1.840 58.279 56.400 0.064 0.000 0.802 121 E CB -0.212 29.462 29.700 -0.043 0.000 0.759 121 E HN 0.547 nan 8.360 nan 0.000 0.447 122 I N 0.910 121.537 120.570 0.095 0.000 2.244 122 I HA -0.205 3.965 4.170 -0.001 0.000 0.231 122 I C 2.402 178.566 176.117 0.079 0.000 1.065 122 I CA 0.731 62.090 61.300 0.099 0.000 1.358 122 I CB -0.155 37.896 38.000 0.085 0.000 1.130 122 I HN -0.098 nan 8.210 nan 0.000 0.411 123 K N 0.493 120.935 120.400 0.070 0.000 2.063 123 K HA -0.131 4.189 4.320 -0.001 0.000 0.208 123 K C 2.083 178.735 176.600 0.087 0.000 1.048 123 K CA 1.977 58.309 56.287 0.075 0.000 0.928 123 K CB -0.739 31.808 32.500 0.078 0.000 0.713 123 K HN 0.402 nan 8.250 nan 0.000 0.442 124 T N 1.580 116.176 114.554 0.071 0.000 2.866 124 T HA 0.082 4.432 4.350 -0.001 0.000 0.250 124 T C 1.855 176.584 174.700 0.049 0.000 1.033 124 T CA 0.488 62.627 62.100 0.066 0.000 1.145 124 T CB -0.083 68.759 68.868 -0.043 0.000 0.866 124 T HN 0.061 nan 8.240 nan 0.000 0.434 125 L N 1.418 122.653 121.223 0.021 0.000 2.650 125 L HA 0.247 4.587 4.340 -0.001 0.000 0.235 125 L C 1.622 178.478 176.870 -0.024 0.000 1.149 125 L CA -0.100 54.733 54.840 -0.011 0.000 0.887 125 L CB -1.055 41.008 42.059 0.007 0.000 1.021 125 L HN 0.451 nan 8.230 nan 0.000 0.441 126 G N 1.153 109.967 108.800 0.023 0.000 2.441 126 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.298 126 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.298 126 G C 0.954 175.835 174.900 -0.033 0.000 0.949 126 G CA 0.781 45.894 45.100 0.022 0.000 1.072 126 G HN 0.598 nan 8.290 nan 0.000 0.512 127 S N -1.169 114.524 115.700 -0.012 0.000 2.575 127 S HA 0.465 4.935 4.470 -0.001 0.000 0.215 127 S C 1.315 175.973 174.600 0.097 0.000 0.966 127 S CA 0.511 58.661 58.200 -0.084 0.000 0.911 127 S CB 0.799 63.963 63.200 -0.061 0.000 0.780 127 S HN 1.301 nan 8.310 nan 0.000 0.514 128 G N 0.672 109.564 108.800 0.153 0.000 2.477 128 G HA2 0.447 4.406 3.960 -0.001 0.000 0.304 128 G HA3 0.447 4.406 3.960 -0.001 0.000 0.304 128 G C 0.222 175.250 174.900 0.213 0.000 1.175 128 G CA -0.660 44.543 45.100 0.171 0.000 0.907 128 G HN 0.305 nan 8.290 nan 0.000 0.509 129 E N -0.210 120.069 120.200 0.131 0.000 2.058 129 E HA -0.063 4.286 4.350 -0.001 0.000 0.194 129 E C 0.537 177.182 176.600 0.075 0.000 0.997 129 E CA 1.092 57.534 56.400 0.070 0.000 0.801 129 E CB 0.075 29.791 29.700 0.026 0.000 0.746 129 E HN 0.298 nan 8.360 nan 0.000 0.450 130 K N 0.311 120.755 120.400 0.073 0.000 2.375 130 K HA 0.390 4.709 4.320 -0.001 0.000 0.249 130 K C -0.770 175.871 176.600 0.069 0.000 0.942 130 K CA -0.538 55.786 56.287 0.063 0.000 0.806 130 K CB 2.344 34.870 32.500 0.044 0.000 1.227 130 K HN -0.110 nan 8.250 nan 0.000 0.430 131 S N 0.251 115.989 115.700 0.062 0.000 2.614 131 S HA 0.240 4.709 4.470 -0.001 0.000 0.265 131 S C 0.505 175.132 174.600 0.046 0.000 1.303 131 S CA -0.699 57.535 58.200 0.056 0.000 1.000 131 S CB 1.023 64.253 63.200 0.050 0.000 0.935 131 S HN 0.728 nan 8.310 nan 0.000 0.551 132 G N 0.727 109.552 108.800 0.043 0.000 2.684 132 G HA2 0.228 4.187 3.960 -0.001 0.000 0.255 132 G HA3 0.228 4.187 3.960 -0.001 0.000 0.255 132 G C 0.971 175.888 174.900 0.028 0.000 1.219 132 G CA -0.083 45.037 45.100 0.034 0.000 0.901 132 G HN 0.774 nan 8.290 nan 0.000 0.548 133 S N -0.947 114.767 115.700 0.023 0.000 2.555 133 S HA 0.021 4.490 4.470 -0.001 0.000 0.230 133 S C 2.133 176.743 174.600 0.017 0.000 0.978 133 S CA 0.804 59.015 58.200 0.019 0.000 0.934 133 S CB 0.119 63.328 63.200 0.016 0.000 0.766 133 S HN 0.851 nan 8.310 nan 0.000 0.533 134 G N 1.020 109.831 108.800 0.019 0.000 2.534 134 G HA2 0.434 4.393 3.960 -0.001 0.000 0.217 134 G HA3 0.434 4.393 3.960 -0.001 0.000 0.217 134 G C 0.895 175.805 174.900 0.016 0.000 1.128 134 G CA 0.179 45.289 45.100 0.017 0.000 0.784 134 G HN 1.199 nan 8.290 nan 0.000 0.542 135 G N -1.194 107.618 108.800 0.020 0.000 2.500 135 G HA2 0.393 4.352 3.960 -0.001 0.000 0.209 135 G HA3 0.393 4.352 3.960 -0.001 0.000 0.209 135 G C -0.182 174.734 174.900 0.027 0.000 1.283 135 G CA -0.194 44.918 45.100 0.020 0.000 0.960 135 G HN 1.340 nan 8.290 nan 0.000 0.528 136 A N 1.029 123.864 122.820 0.025 0.000 2.511 136 A HA 0.764 5.084 4.320 -0.001 0.000 0.340 136 A C -0.328 177.264 177.584 0.013 0.000 1.396 136 A CA -0.193 51.862 52.037 0.030 0.000 0.887 136 A CB 0.743 19.767 19.000 0.039 0.000 1.145 136 A HN 0.676 nan 8.150 nan 0.000 0.497 137 P HA -0.076 nan 4.420 nan 0.000 0.220 137 P C 0.856 178.136 177.300 -0.032 0.000 1.148 137 P CA 1.005 64.093 63.100 -0.020 0.000 0.803 137 P CB -0.123 31.565 31.700 -0.020 0.000 0.782 138 T N 1.382 115.948 114.554 0.020 0.000 2.902 138 T HA 0.110 4.459 4.350 -0.001 0.000 0.301 138 T C -1.423 173.283 174.700 0.010 0.000 1.012 138 T CA -1.148 60.982 62.100 0.050 0.000 1.151 138 T CB 0.412 69.343 68.868 0.105 0.000 0.946 138 T HN -0.063 nan 8.240 nan 0.000 0.542 139 P HA 0.144 nan 4.420 nan 0.000 0.216 139 P C 0.233 177.495 177.300 -0.062 0.000 1.150 139 P CA 0.903 63.966 63.100 -0.062 0.000 0.843 139 P CB 0.213 31.860 31.700 -0.088 0.000 0.787 140 I N -2.751 117.817 120.570 -0.003 0.000 2.842 140 I HA 0.470 4.639 4.170 -0.001 0.000 0.297 140 I C 0.011 176.213 176.117 0.141 0.000 1.380 140 I CA -1.127 60.200 61.300 0.045 0.000 1.018 140 I CB 2.128 40.133 38.000 0.007 0.000 1.311 140 I HN -0.106 nan 8.210 nan 0.000 0.439 141 G N 4.400 113.285 108.800 0.141 0.000 2.510 141 G HA2 0.281 4.241 3.960 -0.001 0.000 0.280 141 G HA3 0.281 4.241 3.960 -0.001 0.000 0.280 141 G C 0.525 175.430 174.900 0.007 0.000 1.386 141 G CA -0.498 44.645 45.100 0.072 0.000 1.047 141 G HN 0.620 nan 8.290 nan 0.000 0.527 142 M N -0.968 118.470 119.600 -0.270 0.000 2.254 142 M HA 0.037 4.516 4.480 -0.001 0.000 0.265 142 M C 0.817 176.878 176.300 -0.398 0.000 1.066 142 M CA 1.219 56.237 55.300 -0.470 0.000 1.123 142 M CB -0.139 31.955 32.600 -0.843 0.000 1.388 142 M HN 0.555 nan 8.290 nan 0.000 0.425 143 Y N -0.823 119.516 120.300 0.066 0.000 2.882 143 Y HA 0.332 4.882 4.550 -0.001 0.000 0.361 143 Y C 1.716 177.692 175.900 0.127 0.000 1.058 143 Y CA -0.603 57.540 58.100 0.071 0.000 1.575 143 Y CB -0.764 37.725 38.460 0.049 0.000 1.383 143 Y HN 0.149 nan 8.280 nan 0.000 0.515 144 A N 0.355 123.319 122.820 0.239 0.000 1.873 144 A HA -0.168 4.152 4.320 -0.001 0.000 0.215 144 A C 2.065 179.808 177.584 0.264 0.000 1.186 144 A CA 1.294 53.516 52.037 0.307 0.000 0.616 144 A CB -0.535 18.657 19.000 0.319 0.000 0.823 144 A HN 0.504 nan 8.150 nan 0.000 0.442 145 L N 0.125 121.466 121.223 0.198 0.000 2.013 145 L HA -0.191 4.149 4.340 -0.001 0.000 0.212 145 L C 2.506 179.460 176.870 0.140 0.000 1.073 145 L CA 2.585 57.520 54.840 0.158 0.000 0.753 145 L CB -0.841 41.294 42.059 0.126 0.000 0.890 145 L HN 0.549 nan 8.230 nan 0.000 0.432 146 R N -0.587 119.995 120.500 0.137 0.000 2.092 146 R HA -0.145 4.194 4.340 -0.001 0.000 0.231 146 R C 2.100 178.447 176.300 0.077 0.000 1.119 146 R CA 1.479 57.632 56.100 0.089 0.000 0.970 146 R CB -0.156 30.195 30.300 0.086 0.000 0.864 146 R HN 0.502 nan 8.270 nan 0.000 0.440 147 E N -0.714 119.579 120.200 0.155 0.000 2.110 147 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 147 E C 1.564 178.168 176.600 0.006 0.000 0.988 147 E CA 1.452 57.965 56.400 0.189 0.000 0.804 147 E CB -0.246 29.692 29.700 0.398 0.000 0.745 147 E HN 0.396 nan 8.360 nan 0.000 0.458 148 Y N 1.396 121.435 120.300 -0.436 0.000 2.133 148 Y HA -0.171 4.379 4.550 -0.001 0.000 0.287 148 Y C 1.887 177.527 175.900 -0.434 0.000 1.134 148 Y CA 1.390 58.899 58.100 -0.986 0.000 1.133 148 Y CB -0.346 37.548 38.460 -0.943 0.000 0.987 148 Y HN -0.080 nan 8.280 nan 0.000 0.502 149 L N -0.736 120.257 121.223 -0.383 0.000 2.042 149 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 149 L C 2.827 179.540 176.870 -0.263 0.000 1.076 149 L CA 1.709 56.325 54.840 -0.373 0.000 0.749 149 L CB -0.977 40.992 42.059 -0.148 0.000 0.893 149 L HN 0.257 nan 8.230 nan 0.000 0.432 150 S N -0.288 115.318 115.700 -0.156 0.000 2.368 150 S HA -0.178 4.291 4.470 -0.001 0.000 0.225 150 S C 2.115 176.658 174.600 -0.095 0.000 1.030 150 S CA 1.286 59.430 58.200 -0.093 0.000 0.999 150 S CB -0.095 63.087 63.200 -0.029 0.000 0.844 150 S HN 0.438 nan 8.310 nan 0.000 0.459 151 A N 1.228 123.982 122.820 -0.109 0.000 1.930 151 A HA 0.025 4.345 4.320 -0.001 0.000 0.217 151 A C 2.221 179.743 177.584 -0.103 0.000 1.175 151 A CA 1.364 53.373 52.037 -0.047 0.000 0.627 151 A CB -0.588 18.452 19.000 0.067 0.000 0.815 151 A HN 0.583 nan 8.150 nan 0.000 0.443 152 R N 0.173 120.521 120.500 -0.252 0.000 2.073 152 R HA -0.108 4.231 4.340 -0.001 0.000 0.229 152 R C 2.545 178.750 176.300 -0.159 0.000 1.120 152 R CA 1.700 57.650 56.100 -0.250 0.000 0.967 152 R CB -0.231 29.771 30.300 -0.497 0.000 0.862 152 R HN 0.659 nan 8.270 nan 0.000 0.436 153 S N -0.760 114.843 115.700 -0.163 0.000 2.423 153 S HA -0.096 4.373 4.470 -0.001 0.000 0.231 153 S C 1.758 176.319 174.600 -0.065 0.000 1.014 153 S CA 1.570 59.707 58.200 -0.105 0.000 0.965 153 S CB -0.294 62.847 63.200 -0.099 0.000 0.785 153 S HN 0.285 nan 8.310 nan 0.000 0.495 154 T N 2.173 116.694 114.554 -0.055 0.000 2.708 154 T HA -0.005 4.344 4.350 -0.001 0.000 0.266 154 T C 1.869 176.556 174.700 -0.021 0.000 1.037 154 T CA 1.410 63.493 62.100 -0.029 0.000 1.146 154 T CB -0.587 68.271 68.868 -0.016 0.000 0.865 154 T HN 0.293 nan 8.240 nan 0.000 0.435 155 V N 1.411 121.312 119.914 -0.022 0.000 2.427 155 V HA -0.149 3.970 4.120 -0.001 0.000 0.248 155 V C 2.486 178.575 176.094 -0.009 0.000 1.051 155 V CA 1.600 63.895 62.300 -0.007 0.000 1.048 155 V CB -0.576 31.249 31.823 0.004 0.000 0.666 155 V HN 0.530 nan 8.190 nan 0.000 0.456 156 E N -0.074 120.111 120.200 -0.025 0.000 2.058 156 E HA -0.273 4.076 4.350 -0.001 0.000 0.194 156 E C 1.980 178.568 176.600 -0.019 0.000 0.997 156 E CA 1.745 58.131 56.400 -0.024 0.000 0.801 156 E CB -0.218 29.456 29.700 -0.043 0.000 0.746 156 E HN 0.580 nan 8.360 nan 0.000 0.450 157 D N 0.439 120.826 120.400 -0.022 0.000 2.092 157 D HA -0.153 4.486 4.640 -0.001 0.000 0.193 157 D C 1.727 178.021 176.300 -0.010 0.000 0.994 157 D CA 1.247 55.237 54.000 -0.017 0.000 0.828 157 D CB -0.003 40.786 40.800 -0.018 0.000 0.963 157 D HN 0.030 nan 8.370 nan 0.000 0.450 158 K N -0.244 120.152 120.400 -0.007 0.000 2.152 158 K HA -0.081 4.238 4.320 -0.001 0.000 0.206 158 K C 2.147 178.747 176.600 0.001 0.000 1.048 158 K CA 0.627 56.913 56.287 -0.002 0.000 0.933 158 K CB -0.076 32.425 32.500 0.001 0.000 0.721 158 K HN 0.204 nan 8.250 nan 0.000 0.447 159 L N 0.381 121.605 121.223 0.002 0.000 2.179 159 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 159 L C 2.085 178.955 176.870 0.001 0.000 1.096 159 L CA 0.761 55.604 54.840 0.006 0.000 0.779 159 L CB -0.104 41.962 42.059 0.013 0.000 0.922 159 L HN 0.152 nan 8.230 nan 0.000 0.443 160 L N -1.259 119.962 121.223 -0.004 0.000 2.200 160 L HA 0.282 4.621 4.340 -0.001 0.000 0.200 160 L C 1.162 178.028 176.870 -0.006 0.000 1.072 160 L CA 0.552 55.388 54.840 -0.007 0.000 0.787 160 L CB -0.593 41.459 42.059 -0.012 0.000 0.957 160 L HN 0.352 nan 8.230 nan 0.000 0.459 173 G N 0.749 109.549 108.800 -0.001 0.000 2.527 173 G HA2 0.490 4.449 3.960 -0.001 0.000 0.248 173 G HA3 0.490 4.449 3.960 -0.001 0.000 0.248 173 G C 0.692 175.594 174.900 0.002 0.000 1.231 173 G CA 0.539 45.639 45.100 0.000 0.000 0.838 173 G HN 1.262 nan 8.290 nan 0.000 0.570 174 S N -0.168 115.534 115.700 0.004 0.000 2.560 174 S HA 0.053 4.522 4.470 -0.001 0.000 0.284 174 S C 0.994 175.599 174.600 0.007 0.000 1.327 174 S CA -0.196 58.007 58.200 0.005 0.000 1.055 174 S CB 0.791 63.995 63.200 0.006 0.000 0.868 174 S HN 0.521 nan 8.310 nan 0.000 0.506 175 Q N 2.251 122.055 119.800 0.007 0.000 2.280 175 Q HA 0.159 4.498 4.340 -0.001 0.000 0.201 175 Q C 0.341 176.346 176.000 0.009 0.000 0.890 175 Q CA 0.070 55.877 55.803 0.007 0.000 0.947 175 Q CB 0.242 28.984 28.738 0.006 0.000 1.081 175 Q HN 0.615 nan 8.270 nan 0.000 0.502 176 S N 2.989 118.695 115.700 0.009 0.000 2.465 176 S HA 0.115 4.585 4.470 -0.001 0.000 0.280 176 S C -1.253 173.355 174.600 0.012 0.000 1.232 176 S CA -1.246 56.960 58.200 0.009 0.000 1.066 176 S CB 0.773 63.978 63.200 0.009 0.000 0.929 176 S HN 0.058 nan 8.310 nan 0.000 0.494 177 P HA -0.081 nan 4.420 nan 0.000 0.216 177 P C 1.258 178.565 177.300 0.011 0.000 1.150 177 P CA 1.113 64.220 63.100 0.012 0.000 0.837 177 P CB -0.010 31.696 31.700 0.009 0.000 0.786 178 S N -0.168 115.537 115.700 0.008 0.000 2.387 178 S HA -0.069 4.400 4.470 -0.001 0.000 0.226 178 S C 1.868 176.472 174.600 0.007 0.000 1.026 178 S CA 0.543 58.746 58.200 0.005 0.000 0.972 178 S CB -1.039 62.163 63.200 0.003 0.000 0.814 178 S HN 0.060 nan 8.310 nan 0.000 0.477 179 L N 1.608 122.838 121.223 0.012 0.000 2.127 179 L HA -0.012 4.328 4.340 -0.001 0.000 0.211 179 L C 1.959 178.844 176.870 0.025 0.000 1.089 179 L CA 1.357 56.206 54.840 0.016 0.000 0.757 179 L CB -0.611 41.458 42.059 0.016 0.000 0.899 179 L HN 0.259 nan 8.230 nan 0.000 0.434 180 L N -1.088 120.153 121.223 0.030 0.000 2.056 180 L HA -0.144 4.195 4.340 -0.001 0.000 0.207 180 L C 2.246 179.139 176.870 0.037 0.000 1.078 180 L CA 1.703 56.575 54.840 0.053 0.000 0.749 180 L CB -0.472 41.622 42.059 0.058 0.000 0.901 180 L HN 0.264 nan 8.230 nan 0.000 0.433 181 L N -0.719 120.505 121.223 0.002 0.000 2.201 181 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 181 L C 2.489 179.321 176.870 -0.064 0.000 1.105 181 L CA 1.250 56.062 54.840 -0.047 0.000 0.775 181 L CB -0.454 41.584 42.059 -0.035 0.000 0.913 181 L HN 0.435 nan 8.230 nan 0.000 0.440 182 E N 0.527 120.714 120.200 -0.021 0.000 2.072 182 E HA -0.265 4.084 4.350 -0.001 0.000 0.191 182 E C 2.219 178.821 176.600 0.002 0.000 0.985 182 E CA 0.921 57.318 56.400 -0.005 0.000 0.801 182 E CB 0.003 29.711 29.700 0.014 0.000 0.750 182 E HN 0.280 nan 8.360 nan 0.000 0.452 183 L N 1.537 122.774 121.223 0.022 0.000 2.081 183 L HA -0.214 4.125 4.340 -0.001 0.000 0.212 183 L C 2.486 179.361 176.870 0.008 0.000 1.080 183 L CA 2.063 56.945 54.840 0.071 0.000 0.754 183 L CB -0.431 41.724 42.059 0.160 0.000 0.893 183 L HN 0.057 nan 8.230 nan 0.000 0.433 184 R N -1.368 118.975 120.500 -0.261 0.000 2.090 184 R HA -0.189 4.151 4.340 -0.001 0.000 0.228 184 R C 2.328 178.463 176.300 -0.276 0.000 1.110 184 R CA 1.395 57.076 56.100 -0.700 0.000 0.973 184 R CB -0.258 29.437 30.300 -1.010 0.000 0.869 184 R HN 0.379 nan 8.270 nan 0.000 0.440 185 Q N 0.587 120.307 119.800 -0.134 0.000 2.172 185 Q HA 0.002 4.341 4.340 -0.001 0.000 0.200 185 Q C 1.839 177.885 176.000 0.077 0.000 0.964 185 Q CA 1.494 57.277 55.803 -0.034 0.000 0.855 185 Q CB -0.060 28.666 28.738 -0.019 0.000 0.918 185 Q HN 0.473 nan 8.270 nan 0.000 0.444 186 I N 0.455 121.103 120.570 0.130 0.000 2.208 186 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 186 I C 1.431 177.791 176.117 0.405 0.000 1.097 186 I CA 1.354 62.835 61.300 0.301 0.000 1.363 186 I CB -0.250 37.889 38.000 0.232 0.000 1.051 186 I HN 0.186 nan 8.210 nan 0.000 0.413 187 D N 0.937 121.501 120.400 0.274 0.000 2.097 187 D HA -0.123 4.516 4.640 -0.001 0.000 0.197 187 D C 2.259 178.661 176.300 0.171 0.000 0.984 187 D CA 1.552 55.718 54.000 0.278 0.000 0.826 187 D CB -0.256 40.694 40.800 0.249 0.000 0.973 187 D HN 0.331 nan 8.370 nan 0.000 0.460 188 A N 1.302 124.168 122.820 0.077 0.000 1.851 188 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 188 A C 1.903 179.613 177.584 0.209 0.000 1.195 188 A CA 2.006 54.076 52.037 0.055 0.000 0.622 188 A CB -0.685 18.273 19.000 -0.069 0.000 0.831 188 A HN 0.036 nan 8.150 nan 0.000 0.444 189 D N -0.928 119.562 120.400 0.149 0.000 2.123 189 D HA -0.125 4.514 4.640 -0.001 0.000 0.196 189 D C 1.585 177.869 176.300 -0.027 0.000 0.992 189 D CA 1.144 55.175 54.000 0.053 0.000 0.833 189 D CB -0.459 40.339 40.800 -0.003 0.000 0.954 189 D HN 0.461 nan 8.370 nan 0.000 0.455 190 F N 0.170 120.139 119.950 0.032 0.000 2.216 190 F HA -0.128 4.399 4.527 -0.001 0.000 0.300 190 F C 2.374 178.117 175.800 -0.096 0.000 1.085 190 F CA 0.695 58.673 58.000 -0.038 0.000 1.326 190 F CB -0.171 38.783 39.000 -0.078 0.000 1.027 190 F HN -0.062 nan 8.300 nan 0.000 0.497 191 M N -0.900 118.758 119.600 0.097 0.000 2.132 191 M HA -0.118 4.361 4.480 -0.001 0.000 0.263 191 M C 2.346 178.625 176.300 -0.034 0.000 1.065 191 M CA 1.197 56.519 55.300 0.036 0.000 1.122 191 M CB -1.330 31.332 32.600 0.104 0.000 1.365 191 M HN 0.250 nan 8.290 nan 0.000 0.411 192 L N 0.876 122.078 121.223 -0.035 0.000 2.017 192 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 192 L C 2.224 178.989 176.870 -0.175 0.000 1.073 192 L CA 1.922 56.653 54.840 -0.182 0.000 0.745 192 L CB -0.569 41.382 42.059 -0.181 0.000 0.894 192 L HN 0.183 nan 8.230 nan 0.000 0.432 193 K N -1.020 119.274 120.400 -0.177 0.000 2.152 193 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 193 K C 1.896 178.356 176.600 -0.234 0.000 1.048 193 K CA 1.515 57.675 56.287 -0.210 0.000 0.933 193 K CB -0.261 32.065 32.500 -0.292 0.000 0.721 193 K HN 0.309 nan 8.250 nan 0.000 0.447 194 V N 1.562 121.326 119.914 -0.251 0.000 2.379 194 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 194 V C 1.904 177.809 176.094 -0.316 0.000 1.044 194 V CA 1.588 63.646 62.300 -0.404 0.000 1.036 194 V CB -0.378 31.226 31.823 -0.366 0.000 0.664 194 V HN 0.319 nan 8.190 nan 0.000 0.453 195 E N 0.466 120.542 120.200 -0.208 0.000 2.038 195 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 195 E C 2.255 178.772 176.600 -0.139 0.000 1.000 195 E CA 1.517 57.822 56.400 -0.159 0.000 0.803 195 E CB -0.294 29.314 29.700 -0.152 0.000 0.750 195 E HN 0.475 nan 8.360 nan 0.000 0.448 196 L N 0.685 121.823 121.223 -0.141 0.000 1.989 196 L HA -0.210 4.129 4.340 -0.001 0.000 0.211 196 L C 2.680 179.514 176.870 -0.061 0.000 1.071 196 L CA 1.177 55.958 54.840 -0.099 0.000 0.749 196 L CB -0.624 41.370 42.059 -0.109 0.000 0.890 196 L HN 0.166 nan 8.230 nan 0.000 0.431 197 A N 0.219 122.975 122.820 -0.107 0.000 1.933 197 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 197 A C 2.438 180.021 177.584 -0.002 0.000 1.175 197 A CA 2.237 54.251 52.037 -0.038 0.000 0.628 197 A CB -0.931 18.008 19.000 -0.103 0.000 0.814 197 A HN 0.570 nan 8.150 nan 0.000 0.444 198 T N -2.909 111.588 114.554 -0.094 0.000 2.737 198 T HA -0.146 4.203 4.350 -0.001 0.000 0.265 198 T C 1.860 176.556 174.700 -0.007 0.000 1.038 198 T CA 1.975 64.066 62.100 -0.016 0.000 1.144 198 T CB -1.238 67.601 68.868 -0.048 0.000 0.866 198 T HN 0.328 nan 8.240 nan 0.000 0.434 199 T N 1.143 115.688 114.554 -0.014 0.000 2.597 199 T HA -0.241 4.108 4.350 -0.001 0.000 0.267 199 T C 1.814 176.539 174.700 0.042 0.000 1.053 199 T CA 2.144 64.247 62.100 0.006 0.000 1.165 199 T CB -0.764 68.107 68.868 0.004 0.000 0.863 199 T HN 0.659 nan 8.240 nan 0.000 0.427 200 H N 0.709 119.758 119.070 -0.036 0.000 2.357 200 H HA 0.063 4.618 4.556 -0.001 0.000 0.301 200 H C 2.033 177.346 175.328 -0.025 0.000 1.082 200 H CA 1.091 57.123 56.048 -0.027 0.000 1.342 200 H CB -0.686 29.062 29.762 -0.024 0.000 1.389 200 H HN 0.193 nan 8.280 nan 0.000 0.511 201 L N 0.036 121.167 121.223 -0.152 0.000 2.127 201 L HA -0.149 4.190 4.340 -0.001 0.000 0.211 201 L C 2.242 178.993 176.870 -0.198 0.000 1.089 201 L CA 1.751 56.469 54.840 -0.203 0.000 0.757 201 L CB -0.698 41.321 42.059 -0.066 0.000 0.899 201 L HN 0.237 nan 8.230 nan 0.000 0.434 202 S N -1.280 114.347 115.700 -0.123 0.000 2.348 202 S HA -0.196 4.274 4.470 -0.001 0.000 0.221 202 S C 1.815 176.355 174.600 -0.100 0.000 1.033 202 S CA 1.769 59.908 58.200 -0.101 0.000 1.010 202 S CB -0.802 62.366 63.200 -0.052 0.000 0.891 202 S HN 0.559 nan 8.310 nan 0.000 0.442 203 T N 3.010 117.513 114.554 -0.084 0.000 2.635 203 T HA -0.109 4.241 4.350 -0.001 0.000 0.267 203 T C 1.889 176.529 174.700 -0.101 0.000 1.040 203 T CA 1.372 63.436 62.100 -0.060 0.000 1.156 203 T CB -0.366 68.499 68.868 -0.006 0.000 0.863 203 T HN 0.173 nan 8.240 nan 0.000 0.430 204 M N 0.722 120.195 119.600 -0.212 0.000 2.108 204 M HA -0.065 4.414 4.480 -0.001 0.000 0.261 204 M C 2.517 178.728 176.300 -0.149 0.000 1.066 204 M CA 1.198 56.379 55.300 -0.197 0.000 1.107 204 M CB -1.387 31.032 32.600 -0.302 0.000 1.356 204 M HN 0.149 nan 8.290 nan 0.000 0.406 205 V N 0.106 119.894 119.914 -0.210 0.000 2.343 205 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 205 V C 2.511 178.585 176.094 -0.033 0.000 1.051 205 V CA 1.592 63.756 62.300 -0.226 0.000 1.036 205 V CB -0.676 30.921 31.823 -0.377 0.000 0.654 205 V HN 0.442 nan 8.190 nan 0.000 0.451 206 R N 0.247 120.732 120.500 -0.025 0.000 2.073 206 R HA -0.146 4.193 4.340 -0.001 0.000 0.234 206 R C 2.489 178.824 176.300 0.059 0.000 1.134 206 R CA 1.542 57.660 56.100 0.030 0.000 0.952 206 R CB -0.770 29.538 30.300 0.014 0.000 0.850 206 R HN 0.531 nan 8.270 nan 0.000 0.433 207 A N 0.922 123.764 122.820 0.037 0.000 1.892 207 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 207 A C 2.401 180.044 177.584 0.099 0.000 1.188 207 A CA 1.771 53.842 52.037 0.056 0.000 0.631 207 A CB -0.637 18.383 19.000 0.033 0.000 0.822 207 A HN 0.142 nan 8.150 nan 0.000 0.447 208 V N -0.109 119.877 119.914 0.121 0.000 2.548 208 V HA -0.213 3.907 4.120 -0.001 0.000 0.249 208 V C 2.356 178.601 176.094 0.251 0.000 1.055 208 V CA 1.682 64.103 62.300 0.203 0.000 1.065 208 V CB -0.693 31.299 31.823 0.282 0.000 0.681 208 V HN 0.551 nan 8.190 nan 0.000 0.462 209 I N 0.825 121.535 120.570 0.233 0.000 2.127 209 I HA -0.290 3.880 4.170 -0.001 0.000 0.241 209 I C 2.450 178.697 176.117 0.216 0.000 1.075 209 I CA 2.283 63.714 61.300 0.218 0.000 1.334 209 I CB -0.502 37.602 38.000 0.173 0.000 1.040 209 I HN 0.406 nan 8.210 nan 0.000 0.405 210 N N 0.991 119.790 118.700 0.166 0.000 2.058 210 N HA -0.184 4.555 4.740 -0.001 0.000 0.191 210 N C 1.852 177.456 175.510 0.158 0.000 1.037 210 N CA 1.848 54.986 53.050 0.146 0.000 0.848 210 N CB -0.218 38.331 38.487 0.103 0.000 1.021 210 N HN 0.317 nan 8.380 nan 0.000 0.422 211 A N -0.683 122.229 122.820 0.154 0.000 1.917 211 A HA -0.206 4.114 4.320 -0.001 0.000 0.219 211 A C 2.250 179.940 177.584 0.177 0.000 1.182 211 A CA 1.644 53.765 52.037 0.140 0.000 0.633 211 A CB -1.341 17.738 19.000 0.132 0.000 0.819 211 A HN 0.633 nan 8.150 nan 0.000 0.448 212 Y N 0.196 120.568 120.300 0.121 0.000 2.133 212 Y HA -0.102 4.447 4.550 -0.001 0.000 0.287 212 Y C 2.047 178.069 175.900 0.204 0.000 1.134 212 Y CA 1.932 60.118 58.100 0.144 0.000 1.133 212 Y CB -0.234 38.297 38.460 0.120 0.000 0.987 212 Y HN 0.202 nan 8.280 nan 0.000 0.502 213 L N -0.335 121.113 121.223 0.374 0.000 2.141 213 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 213 L C 2.245 179.275 176.870 0.266 0.000 1.094 213 L CA 0.936 55.979 54.840 0.338 0.000 0.763 213 L CB -0.512 41.726 42.059 0.298 0.000 0.908 213 L HN 0.322 nan 8.230 nan 0.000 0.437 214 L N -0.446 120.869 121.223 0.152 0.000 2.217 214 L HA -0.114 4.225 4.340 -0.001 0.000 0.211 214 L C 1.376 178.236 176.870 -0.017 0.000 1.107 214 L CA 0.836 55.719 54.840 0.071 0.000 0.783 214 L CB -0.258 41.832 42.059 0.051 0.000 0.919 214 L HN 0.381 nan 8.230 nan 0.000 0.442 215 N N -0.977 117.696 118.700 -0.045 0.000 2.200 215 N HA -0.015 4.724 4.740 -0.001 0.000 0.224 215 N C 1.365 176.732 175.510 -0.238 0.000 1.179 215 N CA -0.014 52.954 53.050 -0.137 0.000 0.877 215 N CB 0.377 38.818 38.487 -0.078 0.000 1.072 215 N HN 0.513 nan 8.380 nan 0.000 0.519 216 W N 1.553 122.634 121.300 -0.365 0.000 2.425 216 W HA 0.083 4.742 4.660 -0.001 0.000 0.277 216 W C 1.003 177.352 176.519 -0.283 0.000 1.231 216 W CA 0.266 57.298 57.345 -0.521 0.000 1.248 216 W CB -0.449 28.596 29.460 -0.691 0.000 1.117 216 W HN -0.080 nan 8.180 nan 0.000 0.568 217 K N 0.862 120.632 120.400 -1.050 0.000 2.025 217 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 217 K C 2.174 178.524 176.600 -0.415 0.000 1.049 217 K CA 1.348 57.062 56.287 -0.955 0.000 0.933 217 K CB -0.162 31.719 32.500 -1.031 0.000 0.714 217 K HN -0.138 nan 8.250 nan 0.000 0.438 218 K N 1.023 121.228 120.400 -0.325 0.000 2.288 218 K HA -0.017 4.302 4.320 -0.001 0.000 0.201 218 K C 2.025 178.541 176.600 -0.138 0.000 1.048 218 K CA 0.695 56.865 56.287 -0.196 0.000 0.956 218 K CB -0.076 32.326 32.500 -0.163 0.000 0.746 218 K HN 0.194 nan 8.250 nan 0.000 0.461 219 L N 0.495 121.639 121.223 -0.131 0.000 2.093 219 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 219 L C 2.071 178.927 176.870 -0.024 0.000 1.085 219 L CA 0.787 55.587 54.840 -0.067 0.000 0.755 219 L CB -0.359 41.668 42.059 -0.054 0.000 0.904 219 L HN 0.061 nan 8.230 nan 0.000 0.435 220 I N -1.225 119.340 120.570 -0.008 0.000 2.385 220 I HA -0.059 4.110 4.170 -0.001 0.000 0.244 220 I C 0.881 176.990 176.117 -0.014 0.000 1.089 220 I CA 0.960 62.278 61.300 0.029 0.000 1.410 220 I CB -0.677 37.387 38.000 0.106 0.000 1.117 220 I HN 0.241 nan 8.210 nan 0.000 0.429 221 Q N 2.273 122.039 119.800 -0.056 0.000 2.626 221 Q HA 0.274 4.614 4.340 -0.001 0.000 0.239 221 Q C -1.864 174.087 176.000 -0.082 0.000 1.101 221 Q CA -1.793 53.972 55.803 -0.062 0.000 0.918 221 Q CB 1.124 29.819 28.738 -0.071 0.000 1.151 221 Q HN 0.274 nan 8.270 nan 0.000 0.531 222 P HA -0.021 nan 4.420 nan 0.000 0.241 222 P C -0.222 177.038 177.300 -0.067 0.000 1.191 222 P CA 0.460 63.513 63.100 -0.078 0.000 0.771 222 P CB 0.760 32.413 31.700 -0.077 0.000 0.929 223 R N -0.334 120.131 120.500 -0.058 0.000 2.564 223 R HA 0.504 4.843 4.340 -0.001 0.000 0.284 223 R C -0.114 176.159 176.300 -0.045 0.000 1.031 223 R CA -0.286 55.785 56.100 -0.048 0.000 0.904 223 R CB 2.102 32.377 30.300 -0.041 0.000 1.199 223 R HN 0.002 nan 8.270 nan 0.000 0.443 224 T N -1.430 113.100 114.554 -0.040 0.000 2.696 224 T HA 0.910 5.259 4.350 -0.001 0.000 0.291 224 T C 0.044 174.733 174.700 -0.020 0.000 1.095 224 T CA -0.574 61.505 62.100 -0.034 0.000 1.026 224 T CB 2.182 71.025 68.868 -0.042 0.000 1.390 224 T HN 0.855 nan 8.240 nan 0.000 0.513 225 G N 0.309 109.102 108.800 -0.012 0.000 2.640 225 G HA2 0.341 4.300 3.960 -0.001 0.000 0.686 225 G HA3 0.341 4.300 3.960 -0.001 0.000 0.686 225 G C -0.435 174.457 174.900 -0.014 0.000 1.229 225 G CA -0.406 44.700 45.100 0.011 0.000 0.796 225 G HN 1.064 nan 8.290 nan 0.000 0.654 226 T N 0.266 114.802 114.554 -0.030 0.000 2.833 226 T HA 0.567 4.916 4.350 -0.001 0.000 0.292 226 T C -0.062 174.624 174.700 -0.022 0.000 1.031 226 T CA -0.345 61.677 62.100 -0.130 0.000 0.937 226 T CB 0.904 69.467 68.868 -0.508 0.000 1.256 226 T HN 0.464 nan 8.240 nan 0.000 0.551 227 D N 0.245 120.630 120.400 -0.025 0.000 2.772 227 D HA 0.167 4.807 4.640 -0.001 0.000 0.273 227 D C 0.771 177.187 176.300 0.193 0.000 1.233 227 D CA -0.275 53.825 54.000 0.167 0.000 0.984 227 D CB 0.123 40.937 40.800 0.022 0.000 1.000 227 D HN 0.470 nan 8.370 nan 0.000 0.514 228 H N 0.563 119.725 119.070 0.153 0.000 2.389 228 H HA 0.049 4.605 4.556 -0.001 0.000 0.299 228 H C 1.931 177.278 175.328 0.033 0.000 1.081 228 H CA 0.857 56.950 56.048 0.075 0.000 1.345 228 H CB 0.491 30.272 29.762 0.033 0.000 1.393 228 H HN 0.322 nan 8.280 nan 0.000 0.520 229 M N -0.097 119.572 119.600 0.116 0.000 2.374 229 M HA -0.046 4.434 4.480 -0.001 0.000 0.264 229 M C -0.094 175.996 176.300 -0.350 0.000 1.067 229 M CA 1.049 56.218 55.300 -0.218 0.000 1.103 229 M CB -0.009 32.286 32.600 -0.509 0.000 1.402 229 M HN -0.050 nan 8.290 nan 0.000 0.444 230 F N -0.907 119.061 119.950 0.030 0.000 2.450 230 F HA 0.504 5.031 4.527 -0.001 0.000 0.332 230 F C 0.331 176.138 175.800 0.011 0.000 1.093 230 F CA -0.654 57.354 58.000 0.014 0.000 1.003 230 F CB 1.577 40.579 39.000 0.003 0.000 1.151 230 F HN -0.235 nan 8.300 nan 0.000 0.474 231 S N 0.000 115.805 115.700 0.175 0.000 2.498 231 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 231 S CA 0.000 58.267 58.200 0.112 0.000 1.107 231 S CB 0.000 63.242 63.200 0.070 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517