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 1uyw_1_L DATA FIRST_RESID 1 DATA SEQUENCE NIVMTQSPKS MSMSVGERVT LTcKASENVV TYVSWYQQKP EQSPKLLIYG DATA SEQUENCE ASNRYTGVPD RFTGSGSATD FTLTISSVQA EDLADYHcGQ GYSYPYTFGG DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.533 175.510 0.038 0.000 1.280 1 N CA 0.000 53.072 53.050 0.036 0.000 0.885 1 N CB 0.000 38.505 38.487 0.031 0.000 1.341 2 I N 2.599 123.193 120.570 0.040 0.000 2.379 2 I HA 0.218 4.390 4.170 0.002 0.000 0.290 2 I C 0.209 176.339 176.117 0.023 0.000 1.063 2 I CA -0.771 60.551 61.300 0.036 0.000 1.351 2 I CB 0.946 38.972 38.000 0.043 0.000 1.410 2 I HN 0.190 nan 8.210 nan 0.000 0.505 3 V N 7.789 127.720 119.914 0.028 0.000 2.432 3 V HA 0.223 4.344 4.120 0.002 0.000 0.271 3 V C 0.451 176.561 176.094 0.026 0.000 1.046 3 V CA -0.425 61.893 62.300 0.029 0.000 0.945 3 V CB 1.066 32.911 31.823 0.036 0.000 0.992 3 V HN 0.563 nan 8.190 nan 0.000 0.471 4 M N 4.085 123.695 119.600 0.018 0.000 2.063 4 M HA 0.318 4.799 4.480 0.002 0.000 0.348 4 M C 0.039 176.365 176.300 0.043 0.000 1.180 4 M CA -0.079 55.228 55.300 0.012 0.000 1.059 4 M CB 0.661 33.237 32.600 -0.040 0.000 1.544 4 M HN 0.505 nan 8.290 nan 0.000 0.447 5 T N 3.531 118.121 114.554 0.059 0.000 2.733 5 T HA 0.336 4.687 4.350 0.002 0.000 0.294 5 T C 0.058 174.815 174.700 0.094 0.000 0.956 5 T CA -0.351 61.793 62.100 0.073 0.000 0.987 5 T CB 1.004 69.913 68.868 0.068 0.000 0.920 5 T HN 0.530 nan 8.240 nan 0.000 0.470 6 Q N 2.346 122.210 119.800 0.106 0.000 2.293 6 Q HA 0.585 4.927 4.340 0.002 0.000 0.261 6 Q C -1.032 175.053 176.000 0.142 0.000 0.960 6 Q CA -0.529 55.361 55.803 0.145 0.000 0.882 6 Q CB 0.912 29.743 28.738 0.155 0.000 1.275 6 Q HN 0.663 nan 8.270 nan 0.000 0.445 7 S N 4.259 120.055 115.700 0.160 0.000 2.570 7 S HA 0.647 5.118 4.470 0.002 0.000 0.286 7 S C -2.633 172.039 174.600 0.121 0.000 1.099 7 S CA -1.141 57.132 58.200 0.121 0.000 0.913 7 S CB 1.876 65.132 63.200 0.094 0.000 1.085 7 S HN 0.580 nan 8.310 nan 0.000 0.480 8 P HA 0.294 nan 4.420 nan 0.000 0.277 8 P C 0.322 177.673 177.300 0.085 0.000 1.271 8 P CA -0.556 62.589 63.100 0.074 0.000 0.795 8 P CB 0.994 32.726 31.700 0.053 0.000 1.101 9 K N 0.129 120.572 120.400 0.072 0.000 2.026 9 K HA -0.047 4.274 4.320 0.002 0.000 0.208 9 K C 0.708 177.351 176.600 0.072 0.000 1.048 9 K CA 1.486 57.816 56.287 0.072 0.000 0.929 9 K CB -0.111 32.423 32.500 0.056 0.000 0.713 9 K HN 0.677 nan 8.250 nan 0.000 0.439 10 S N -0.881 114.857 115.700 0.063 0.000 2.607 10 S HA 0.579 5.050 4.470 0.002 0.000 0.273 10 S C -0.638 173.998 174.600 0.059 0.000 1.148 10 S CA -1.151 57.089 58.200 0.067 0.000 0.833 10 S CB 1.800 65.035 63.200 0.058 0.000 1.130 10 S HN 0.265 nan 8.310 nan 0.000 0.470 11 M N -0.219 119.420 119.600 0.066 0.000 2.644 11 M HA 0.741 5.222 4.480 0.002 0.000 0.273 11 M C -1.621 174.723 176.300 0.073 0.000 1.253 11 M CA -0.597 54.737 55.300 0.056 0.000 0.852 11 M CB 1.783 34.405 32.600 0.037 0.000 1.708 11 M HN 0.645 nan 8.290 nan 0.000 0.471 12 S N 2.338 118.080 115.700 0.070 0.000 2.756 12 S HA 0.778 5.249 4.470 0.002 0.000 0.303 12 S C -1.265 173.375 174.600 0.067 0.000 1.135 12 S CA -0.663 57.595 58.200 0.096 0.000 1.066 12 S CB 0.852 64.130 63.200 0.130 0.000 1.008 12 S HN 0.679 nan 8.310 nan 0.000 0.482 13 M N 2.988 122.617 119.600 0.048 0.000 2.464 13 M HA 0.473 4.954 4.480 0.002 0.000 0.308 13 M C -0.003 176.296 176.300 -0.003 0.000 1.127 13 M CA -0.612 54.696 55.300 0.013 0.000 0.913 13 M CB 1.448 34.040 32.600 -0.012 0.000 1.689 13 M HN 0.446 nan 8.290 nan 0.000 0.445 14 S N 1.090 116.780 115.700 -0.016 0.000 2.592 14 S HA 0.416 4.888 4.470 0.002 0.000 0.271 14 S C 0.238 174.811 174.600 -0.045 0.000 1.326 14 S CA -0.716 57.463 58.200 -0.036 0.000 1.024 14 S CB 0.919 64.100 63.200 -0.033 0.000 0.921 14 S HN 0.486 nan 8.310 nan 0.000 0.527 15 V N 2.627 122.509 119.914 -0.053 0.000 2.644 15 V HA 0.291 4.412 4.120 0.002 0.000 0.305 15 V C 1.519 177.582 176.094 -0.052 0.000 1.053 15 V CA 1.790 64.058 62.300 -0.053 0.000 1.186 15 V CB -0.080 31.712 31.823 -0.053 0.000 0.895 15 V HN 1.277 nan 8.190 nan 0.000 0.490 16 G N 3.540 112.304 108.800 -0.060 0.000 2.213 16 G HA2 -0.189 3.772 3.960 0.002 0.000 0.236 16 G HA3 -0.189 3.772 3.960 0.002 0.000 0.236 16 G C 0.109 174.969 174.900 -0.066 0.000 0.991 16 G CA 0.155 45.218 45.100 -0.061 0.000 0.629 16 G HN 0.649 nan 8.290 nan 0.000 0.517 17 E N 0.314 120.475 120.200 -0.065 0.000 2.318 17 E HA 0.445 4.796 4.350 0.002 0.000 0.265 17 E C 0.500 177.047 176.600 -0.088 0.000 1.069 17 E CA -0.784 55.577 56.400 -0.065 0.000 0.893 17 E CB 1.018 30.688 29.700 -0.050 0.000 1.076 17 E HN 0.332 nan 8.360 nan 0.000 0.414 18 R N 1.474 121.923 120.500 -0.085 0.000 2.340 18 R HA 0.222 4.564 4.340 0.002 0.000 0.300 18 R C -1.182 175.053 176.300 -0.108 0.000 1.069 18 R CA -0.249 55.787 56.100 -0.106 0.000 0.984 18 R CB 0.538 30.784 30.300 -0.090 0.000 1.003 18 R HN 0.201 nan 8.270 nan 0.000 0.459 19 V N 4.081 123.909 119.914 -0.144 0.000 2.448 19 V HA 0.331 4.452 4.120 0.002 0.000 0.295 19 V C -0.379 175.614 176.094 -0.169 0.000 1.025 19 V CA -0.607 61.605 62.300 -0.148 0.000 0.859 19 V CB 2.014 33.728 31.823 -0.182 0.000 0.988 19 V HN 0.848 nan 8.190 nan 0.000 0.431 20 T N 6.453 120.927 114.554 -0.132 0.000 2.792 20 T HA 0.732 5.084 4.350 0.002 0.000 0.280 20 T C -0.727 173.906 174.700 -0.112 0.000 0.990 20 T CA -0.347 61.674 62.100 -0.131 0.000 0.960 20 T CB 1.211 70.029 68.868 -0.083 0.000 0.939 20 T HN 0.236 nan 8.240 nan 0.000 0.439 21 L N 3.407 124.534 121.223 -0.160 0.000 2.346 21 L HA 0.732 5.074 4.340 0.002 0.000 0.274 21 L C 0.690 177.595 176.870 0.058 0.000 1.007 21 L CA -0.507 54.295 54.840 -0.064 0.000 0.818 21 L CB 2.101 44.065 42.059 -0.158 0.000 1.284 21 L HN 0.809 nan 8.230 nan 0.000 0.424 22 T N -1.829 112.861 114.554 0.228 0.000 2.930 22 T HA 0.735 5.086 4.350 0.002 0.000 0.290 22 T C -0.892 174.065 174.700 0.429 0.000 1.052 22 T CA -0.814 61.481 62.100 0.327 0.000 1.017 22 T CB 1.821 70.796 68.868 0.178 0.000 1.137 22 T HN 0.655 nan 8.240 nan 0.000 0.511 23 c N 1.806 120.646 118.600 0.400 0.000 2.607 23 c HA 0.797 5.368 4.570 0.002 0.000 0.350 23 c C -1.191 173.055 174.090 0.261 0.000 1.101 23 c CA -0.681 55.797 56.329 0.248 0.000 1.282 23 c CB 0.548 43.085 42.510 0.046 0.000 1.825 23 c HN 1.190 nan 8.230 nan 0.000 0.460 24 K N 4.277 124.781 120.400 0.173 0.000 2.358 24 K HA 0.790 5.111 4.320 0.002 0.000 0.260 24 K C -0.307 176.371 176.600 0.131 0.000 0.956 24 K CA -0.051 56.331 56.287 0.157 0.000 0.834 24 K CB 1.461 34.021 32.500 0.101 0.000 1.102 24 K HN 0.892 nan 8.250 nan 0.000 0.431 25 A N 2.628 125.549 122.820 0.169 0.000 2.327 25 A HA 0.284 4.605 4.320 0.002 0.000 0.283 25 A C 0.882 178.512 177.584 0.076 0.000 1.127 25 A CA -0.001 52.102 52.037 0.110 0.000 0.810 25 A CB 0.529 19.615 19.000 0.143 0.000 1.066 25 A HN 0.966 nan 8.150 nan 0.000 0.492 26 S N 0.757 116.490 115.700 0.054 0.000 2.515 26 S HA 0.030 4.501 4.470 0.002 0.000 0.231 26 S C 0.471 175.095 174.600 0.041 0.000 0.987 26 S CA 0.840 59.067 58.200 0.044 0.000 0.936 26 S CB -0.461 62.763 63.200 0.039 0.000 0.766 26 S HN 0.933 nan 8.310 nan 0.000 0.528 27 E N -0.070 120.156 120.200 0.044 0.000 2.445 27 E HA 0.331 4.682 4.350 0.002 0.000 0.279 27 E C -1.409 175.202 176.600 0.020 0.000 1.018 27 E CA -1.161 55.260 56.400 0.036 0.000 0.816 27 E CB 0.175 29.904 29.700 0.048 0.000 1.356 27 E HN -0.065 nan 8.360 nan 0.000 0.462 28 N N 0.939 119.631 118.700 -0.013 0.000 2.411 28 N HA 0.003 4.744 4.740 0.002 0.000 0.265 28 N C 0.404 175.758 175.510 -0.261 0.000 1.266 28 N CA 0.457 53.458 53.050 -0.082 0.000 0.889 28 N CB 1.119 39.556 38.487 -0.085 0.000 1.069 28 N HN 0.503 nan 8.380 nan 0.000 0.476 29 V N 1.590 121.365 119.914 -0.232 0.000 3.176 29 V HA 0.192 4.314 4.120 0.002 0.000 0.332 29 V C 1.279 177.190 176.094 -0.305 0.000 1.414 29 V CA -0.318 61.704 62.300 -0.463 0.000 1.133 29 V CB -0.639 31.110 31.823 -0.124 0.000 1.088 29 V HN 0.407 nan 8.190 nan 0.000 0.473 30 V N 0.741 120.539 119.914 -0.193 0.000 0.688 30 V HA -0.403 3.719 4.120 0.002 0.000 0.092 30 V C 1.805 177.987 176.094 0.147 0.000 0.822 30 V CA 2.912 65.211 62.300 -0.002 0.000 3.107 30 V CB -2.223 29.637 31.823 0.061 0.000 0.215 30 V HN 0.916 nan 8.190 nan 0.000 0.140 31 T N -3.649 110.934 114.554 0.047 0.000 3.132 31 T HA 0.340 4.691 4.350 0.002 0.000 0.274 31 T C 0.117 174.703 174.700 -0.190 0.000 1.011 31 T CA 0.437 62.530 62.100 -0.012 0.000 0.899 31 T CB -0.115 68.675 68.868 -0.130 0.000 1.089 31 T HN 0.538 nan 8.240 nan 0.000 0.543 32 Y N 1.993 122.258 120.300 -0.058 0.000 3.007 32 Y HA 0.486 5.037 4.550 0.002 0.000 0.390 32 Y C 0.178 175.911 175.900 -0.277 0.000 1.065 32 Y CA -0.716 57.319 58.100 -0.108 0.000 1.845 32 Y CB -0.459 37.982 38.460 -0.032 0.000 1.828 32 Y HN 0.100 nan 8.280 nan 0.000 0.458 33 V N 0.066 119.790 119.914 -0.317 0.000 2.459 33 V HA 0.489 4.610 4.120 0.002 0.000 0.295 33 V C -0.037 175.860 176.094 -0.329 0.000 1.029 33 V CA -0.682 61.301 62.300 -0.527 0.000 0.874 33 V CB 1.937 33.044 31.823 -1.193 0.000 0.985 33 V HN 0.239 nan 8.190 nan 0.000 0.438 34 S N 2.519 118.014 115.700 -0.342 0.000 2.599 34 S HA 0.721 5.193 4.470 0.002 0.000 0.294 34 S C -1.577 172.720 174.600 -0.506 0.000 1.094 34 S CA -0.622 57.396 58.200 -0.303 0.000 0.931 34 S CB 1.681 64.709 63.200 -0.286 0.000 1.093 34 S HN 0.621 nan 8.310 nan 0.000 0.488 35 W N 1.089 122.168 121.300 -0.368 0.000 2.702 35 W HA 0.644 5.305 4.660 0.001 0.000 0.331 35 W C -1.339 174.896 176.519 -0.473 0.000 1.049 35 W CA -0.498 56.723 57.345 -0.206 0.000 1.230 35 W CB 0.831 30.276 29.460 -0.025 0.000 1.408 35 W HN 0.542 nan 8.180 nan 0.000 0.492 36 Y N 1.160 121.676 120.300 0.360 0.000 2.462 36 Y HA 0.369 4.920 4.550 0.002 0.000 0.346 36 Y C -0.004 175.996 175.900 0.166 0.000 0.976 36 Y CA -1.382 56.846 58.100 0.215 0.000 1.044 36 Y CB 1.979 40.537 38.460 0.164 0.000 1.230 36 Y HN 0.299 nan 8.280 nan 0.000 0.455 37 Q N 2.957 122.834 119.800 0.128 0.000 2.293 37 Q HA 0.353 4.694 4.340 0.002 0.000 0.261 37 Q C -1.358 174.577 176.000 -0.107 0.000 0.960 37 Q CA -0.830 54.852 55.803 -0.202 0.000 0.882 37 Q CB 1.634 30.222 28.738 -0.250 0.000 1.275 37 Q HN 0.821 nan 8.270 nan 0.000 0.445 38 Q N 4.089 123.781 119.800 -0.181 0.000 2.394 38 Q HA 0.305 4.646 4.340 0.002 0.000 0.261 38 Q C -1.290 174.653 176.000 -0.096 0.000 1.023 38 Q CA -0.479 55.291 55.803 -0.055 0.000 0.720 38 Q CB 1.138 29.925 28.738 0.083 0.000 1.241 38 Q HN 0.497 nan 8.270 nan 0.000 0.483 39 K N 3.308 123.666 120.400 -0.070 0.000 2.168 39 K HA 0.347 4.668 4.320 0.002 0.000 0.258 39 K C -2.309 174.280 176.600 -0.019 0.000 1.010 39 K CA -1.745 54.514 56.287 -0.048 0.000 0.929 39 K CB 0.275 32.757 32.500 -0.030 0.000 0.998 39 K HN 0.452 nan 8.250 nan 0.000 0.479 40 P HA -0.089 nan 4.420 nan 0.000 0.264 40 P C -0.733 176.571 177.300 0.005 0.000 1.183 40 P CA 0.710 63.816 63.100 0.009 0.000 0.763 40 P CB 0.270 31.980 31.700 0.018 0.000 0.807 41 E N -1.202 119.003 120.200 0.008 0.000 3.496 41 E HA -0.251 4.101 4.350 0.002 0.000 0.300 41 E C -0.037 176.561 176.600 -0.003 0.000 0.877 41 E CA 0.919 57.321 56.400 0.004 0.000 1.050 41 E CB -1.189 28.514 29.700 0.005 0.000 1.532 41 E HN 0.640 nan 8.360 nan 0.000 0.447 42 Q N -0.183 119.613 119.800 -0.006 0.000 2.378 42 Q HA 0.579 4.920 4.340 0.002 0.000 0.276 42 Q C -0.366 175.624 176.000 -0.017 0.000 1.083 42 Q CA -0.773 55.025 55.803 -0.009 0.000 0.856 42 Q CB 1.907 30.641 28.738 -0.007 0.000 1.383 42 Q HN -0.037 nan 8.270 nan 0.000 0.458 43 S N 1.684 117.372 115.700 -0.020 0.000 2.603 43 S HA 0.296 4.767 4.470 0.002 0.000 0.268 43 S C -2.310 172.275 174.600 -0.024 0.000 1.317 43 S CA -0.991 57.187 58.200 -0.036 0.000 1.012 43 S CB 0.033 63.213 63.200 -0.033 0.000 0.926 43 S HN 0.356 nan 8.310 nan 0.000 0.539 44 P HA 0.212 nan 4.420 nan 0.000 0.266 44 P C -0.727 176.613 177.300 0.066 0.000 1.195 44 P CA 0.054 63.159 63.100 0.009 0.000 0.768 44 P CB 0.344 31.972 31.700 -0.120 0.000 0.838 45 K N 1.746 122.225 120.400 0.132 0.000 2.378 45 K HA 0.424 4.745 4.320 0.002 0.000 0.252 45 K C -0.777 175.946 176.600 0.205 0.000 0.931 45 K CA -1.110 55.263 56.287 0.143 0.000 0.794 45 K CB 1.442 33.990 32.500 0.079 0.000 1.181 45 K HN 0.260 nan 8.250 nan 0.000 0.425 46 L N 4.300 125.618 121.223 0.158 0.000 2.462 46 L HA 0.064 4.405 4.340 0.002 0.000 0.272 46 L C 0.036 176.895 176.870 -0.019 0.000 1.166 46 L CA 0.754 55.565 54.840 -0.047 0.000 0.880 46 L CB 0.156 42.022 42.059 -0.322 0.000 1.142 46 L HN 0.779 nan 8.230 nan 0.000 0.473 47 L N 4.828 126.004 121.223 -0.078 0.000 2.435 47 L HA 0.303 4.644 4.340 0.002 0.000 0.195 47 L C -0.085 176.813 176.870 0.047 0.000 1.072 47 L CA 0.028 54.849 54.840 -0.032 0.000 0.833 47 L CB 0.297 42.302 42.059 -0.090 0.000 1.081 47 L HN 0.452 nan 8.230 nan 0.000 0.485 48 I N -0.281 120.315 120.570 0.043 0.000 2.545 48 I HA 0.281 4.452 4.170 0.002 0.000 0.292 48 I C -0.982 175.170 176.117 0.058 0.000 1.040 48 I CA -0.616 60.729 61.300 0.076 0.000 1.068 48 I CB 1.609 39.711 38.000 0.170 0.000 1.251 48 I HN 0.035 nan 8.210 nan 0.000 0.424 49 Y N 1.165 121.455 120.300 -0.017 0.000 2.576 49 Y HA 0.751 5.303 4.550 0.002 0.000 0.346 49 Y C 0.747 176.625 175.900 -0.038 0.000 1.018 49 Y CA -1.168 56.890 58.100 -0.070 0.000 1.050 49 Y CB 1.508 39.914 38.460 -0.091 0.000 1.280 49 Y HN 0.796 nan 8.280 nan 0.000 0.474 50 G N 0.778 109.600 108.800 0.036 0.000 2.249 50 G HA2 0.048 4.009 3.960 0.002 0.000 0.273 50 G HA3 0.048 4.009 3.960 0.002 0.000 0.273 50 G C 0.925 175.766 174.900 -0.099 0.000 1.036 50 G CA 1.426 46.471 45.100 -0.090 0.000 0.824 50 G HN 2.361 nan 8.290 nan 0.000 0.504 51 A N -2.646 120.160 122.820 -0.024 0.000 3.261 51 A HA -0.112 4.210 4.320 0.002 0.000 0.240 51 A C 2.200 179.854 177.584 0.118 0.000 0.644 51 A CA 3.018 55.137 52.037 0.137 0.000 1.228 51 A CB -1.788 17.370 19.000 0.264 0.000 1.281 51 A HN 2.424 nan 8.150 nan 0.000 0.685 52 S N -1.186 114.499 115.700 -0.024 0.000 2.817 52 S HA 0.328 4.799 4.470 0.002 0.000 0.262 52 S C -0.179 174.337 174.600 -0.140 0.000 1.051 52 S CA 0.399 58.571 58.200 -0.047 0.000 1.185 52 S CB -0.483 62.698 63.200 -0.032 0.000 1.152 52 S HN 0.690 nan 8.310 nan 0.000 0.653 53 N N 2.510 121.022 118.700 -0.314 0.000 2.439 53 N HA 0.331 5.072 4.740 0.002 0.000 0.249 53 N C -0.604 174.709 175.510 -0.328 0.000 1.003 53 N CA -0.597 52.179 53.050 -0.456 0.000 0.942 53 N CB 0.731 38.615 38.487 -1.004 0.000 1.115 53 N HN 0.165 nan 8.380 nan 0.000 0.505 54 R N 1.744 122.185 120.500 -0.099 0.000 2.570 54 R HA 0.003 4.344 4.340 0.002 0.000 0.277 54 R C -0.308 176.092 176.300 0.166 0.000 1.039 54 R CA -0.011 56.112 56.100 0.038 0.000 1.065 54 R CB 0.281 30.614 30.300 0.054 0.000 0.964 54 R HN 0.516 nan 8.270 nan 0.000 0.428 55 Y N 1.417 121.782 120.300 0.109 0.000 2.299 55 Y HA -0.032 4.519 4.550 0.002 0.000 0.335 55 Y C 0.847 176.811 175.900 0.106 0.000 1.287 55 Y CA -0.110 58.107 58.100 0.194 0.000 1.424 55 Y CB 0.886 39.444 38.460 0.164 0.000 1.326 55 Y HN 0.555 nan 8.280 nan 0.000 0.567 56 T N 2.178 116.438 114.554 -0.489 0.000 2.934 56 T HA 0.340 4.691 4.350 0.002 0.000 0.306 56 T C 1.036 175.600 174.700 -0.227 0.000 1.042 56 T CA 1.149 63.039 62.100 -0.351 0.000 1.145 56 T CB -0.555 68.061 68.868 -0.420 0.000 0.982 56 T HN 1.335 nan 8.240 nan 0.000 0.544 57 G N 2.899 111.644 108.800 -0.091 0.000 2.199 57 G HA2 -0.219 3.742 3.960 0.002 0.000 0.254 57 G HA3 -0.219 3.742 3.960 0.002 0.000 0.254 57 G C 0.158 175.069 174.900 0.017 0.000 0.982 57 G CA 0.064 45.145 45.100 -0.031 0.000 0.632 57 G HN 1.049 nan 8.290 nan 0.000 0.529 58 V N 2.857 122.792 119.914 0.034 0.000 2.432 58 V HA 0.417 4.539 4.120 0.002 0.000 0.271 58 V C -1.085 175.082 176.094 0.122 0.000 1.046 58 V CA -1.253 61.081 62.300 0.058 0.000 0.945 58 V CB 1.106 32.959 31.823 0.050 0.000 0.992 58 V HN 0.176 nan 8.190 nan 0.000 0.471 59 P HA 0.126 nan 4.420 nan 0.000 0.269 59 P C 0.269 177.696 177.300 0.211 0.000 1.217 59 P CA -0.203 63.019 63.100 0.204 0.000 0.783 59 P CB 0.620 32.466 31.700 0.243 0.000 0.898 60 D N 0.213 120.672 120.400 0.098 0.000 2.263 60 D HA -0.164 4.477 4.640 0.002 0.000 0.208 60 D C 1.867 178.171 176.300 0.006 0.000 0.971 60 D CA 1.005 55.034 54.000 0.048 0.000 0.867 60 D CB -0.203 40.604 40.800 0.011 0.000 0.929 60 D HN 0.469 nan 8.370 nan 0.000 0.492 61 R N 0.009 120.476 120.500 -0.055 0.000 2.189 61 R HA -0.052 4.289 4.340 0.002 0.000 0.223 61 R C 0.015 176.110 176.300 -0.340 0.000 1.092 61 R CA 0.475 56.436 56.100 -0.232 0.000 0.989 61 R CB -0.533 29.557 30.300 -0.349 0.000 0.876 61 R HN 0.065 nan 8.270 nan 0.000 0.457 62 F N 2.613 122.528 119.950 -0.058 0.000 2.424 62 F HA 0.242 4.770 4.527 0.002 0.000 0.356 62 F C 0.470 176.212 175.800 -0.096 0.000 1.110 62 F CA -0.280 57.666 58.000 -0.090 0.000 1.161 62 F CB 1.531 40.502 39.000 -0.049 0.000 1.115 62 F HN -0.014 nan 8.300 nan 0.000 0.507 63 T N 0.208 114.764 114.554 0.003 0.000 2.893 63 T HA 0.806 5.157 4.350 0.002 0.000 0.293 63 T C -0.249 174.395 174.700 -0.094 0.000 1.027 63 T CA -0.956 61.124 62.100 -0.033 0.000 0.988 63 T CB 1.729 70.565 68.868 -0.054 0.000 1.043 63 T HN 0.757 nan 8.240 nan 0.000 0.461 64 G N 1.045 109.808 108.800 -0.062 0.000 2.420 64 G HA2 0.659 4.621 3.960 0.002 0.000 0.331 64 G HA3 0.659 4.621 3.960 0.002 0.000 0.331 64 G C -0.618 174.293 174.900 0.018 0.000 1.168 64 G CA -0.770 44.306 45.100 -0.040 0.000 0.936 64 G HN 1.244 nan 8.290 nan 0.000 0.479 65 S N -0.607 115.130 115.700 0.062 0.000 2.651 65 S HA 0.968 5.440 4.470 0.002 0.000 0.279 65 S C -0.110 174.551 174.600 0.103 0.000 1.148 65 S CA -0.264 57.968 58.200 0.054 0.000 0.837 65 S CB 1.858 65.055 63.200 -0.006 0.000 1.138 65 S HN 2.463 nan 8.310 nan 0.000 0.478 66 G N -0.354 108.448 108.800 0.003 0.000 2.392 66 G HA2 0.425 4.387 3.960 0.002 0.000 0.677 66 G HA3 0.425 4.387 3.960 0.002 0.000 0.677 66 G C -0.795 173.953 174.900 -0.252 0.000 1.334 66 G CA -0.144 44.842 45.100 -0.190 0.000 0.961 66 G HN 1.659 nan 8.290 nan 0.000 0.616 67 S N -1.179 114.175 115.700 -0.576 0.000 2.567 67 S HA 0.855 5.326 4.470 0.002 0.000 0.270 67 S C 0.901 175.237 174.600 -0.441 0.000 1.152 67 S CA 1.420 59.413 58.200 -0.345 0.000 0.835 67 S CB 0.921 64.039 63.200 -0.136 0.000 1.115 67 S HN 2.859 nan 8.310 nan 0.000 0.459 68 A N 1.635 124.378 122.820 -0.128 0.000 3.386 68 A HA -0.298 4.023 4.320 0.002 0.000 0.340 68 A C 1.506 179.091 177.584 0.002 0.000 1.797 68 A CA 3.395 55.395 52.037 -0.063 0.000 0.939 68 A CB -2.890 16.053 19.000 -0.095 0.000 1.453 68 A HN 2.116 nan 8.150 nan 0.000 0.623 69 T N -3.685 110.792 114.554 -0.129 0.000 2.975 69 T HA 0.473 4.824 4.350 0.002 0.000 0.261 69 T C -0.179 174.463 174.700 -0.097 0.000 0.984 69 T CA 0.950 63.057 62.100 0.012 0.000 0.911 69 T CB 0.208 69.083 68.868 0.011 0.000 1.127 69 T HN 0.512 nan 8.240 nan 0.000 0.514 70 D N 1.038 121.154 120.400 -0.474 0.000 2.308 70 D HA 0.652 5.293 4.640 0.002 0.000 0.242 70 D C -1.280 174.570 176.300 -0.750 0.000 1.059 70 D CA -0.302 53.478 54.000 -0.367 0.000 0.830 70 D CB 1.087 41.755 40.800 -0.222 0.000 1.161 70 D HN 0.254 nan 8.370 nan 0.000 0.494 71 F N 0.269 120.286 119.950 0.110 0.000 2.578 71 F HA 0.535 5.064 4.527 0.002 0.000 0.311 71 F C 0.249 176.237 175.800 0.312 0.000 1.094 71 F CA -0.683 57.439 58.000 0.202 0.000 0.923 71 F CB 2.429 41.556 39.000 0.211 0.000 1.230 71 F HN -0.070 nan 8.300 nan 0.000 0.450 72 T N 3.306 118.114 114.554 0.423 0.000 2.916 72 T HA 0.581 4.932 4.350 0.002 0.000 0.298 72 T C -1.713 172.905 174.700 -0.137 0.000 1.031 72 T CA -0.495 61.703 62.100 0.163 0.000 0.993 72 T CB 1.888 70.776 68.868 0.032 0.000 1.045 72 T HN 0.455 nan 8.240 nan 0.000 0.454 73 L N 2.856 123.690 121.223 -0.648 0.000 2.322 73 L HA 0.795 5.136 4.340 0.002 0.000 0.281 73 L C -0.607 175.967 176.870 -0.494 0.000 1.014 73 L CA 0.163 54.462 54.840 -0.902 0.000 0.815 73 L CB 1.816 42.807 42.059 -1.781 0.000 1.247 73 L HN 0.649 nan 8.230 nan 0.000 0.421 74 T N 6.086 120.437 114.554 -0.338 0.000 2.848 74 T HA 0.596 4.947 4.350 0.002 0.000 0.285 74 T C -0.397 174.139 174.700 -0.273 0.000 0.995 74 T CA -0.187 61.759 62.100 -0.257 0.000 0.970 74 T CB 1.082 69.841 68.868 -0.182 0.000 0.976 74 T HN 0.431 nan 8.240 nan 0.000 0.441 75 I N 2.898 123.276 120.570 -0.319 0.000 2.328 75 I HA 0.203 4.374 4.170 0.002 0.000 0.287 75 I C 1.586 177.519 176.117 -0.306 0.000 1.012 75 I CA -0.603 60.434 61.300 -0.440 0.000 1.195 75 I CB 1.642 39.332 38.000 -0.517 0.000 1.350 75 I HN 0.765 nan 8.210 nan 0.000 0.464 76 S N 2.932 118.468 115.700 -0.274 0.000 2.402 76 S HA -0.088 4.384 4.470 0.002 0.000 0.229 76 S C 0.971 175.473 174.600 -0.163 0.000 1.021 76 S CA 0.508 58.598 58.200 -0.183 0.000 0.974 76 S CB 0.044 63.155 63.200 -0.149 0.000 0.800 76 S HN 0.615 nan 8.310 nan 0.000 0.484 77 S N 0.685 116.270 115.700 -0.191 0.000 2.423 77 S HA 0.408 4.880 4.470 0.002 0.000 0.213 77 S C -0.735 173.767 174.600 -0.164 0.000 1.131 77 S CA -0.670 57.442 58.200 -0.147 0.000 1.155 77 S CB 0.946 64.078 63.200 -0.112 0.000 1.202 77 S HN 0.390 nan 8.310 nan 0.000 0.441 78 V N 4.783 124.604 119.914 -0.156 0.000 2.763 78 V HA 0.343 4.464 4.120 0.002 0.000 0.306 78 V C -0.030 176.010 176.094 -0.090 0.000 1.059 78 V CA 0.861 63.075 62.300 -0.145 0.000 1.138 78 V CB 1.190 32.947 31.823 -0.110 0.000 0.940 78 V HN 0.902 nan 8.190 nan 0.000 0.489 79 Q N 3.956 123.719 119.800 -0.062 0.000 2.351 79 Q HA 0.596 4.937 4.340 0.002 0.000 0.273 79 Q C 1.023 177.022 176.000 -0.001 0.000 1.077 79 Q CA -0.269 55.517 55.803 -0.029 0.000 0.843 79 Q CB 1.850 30.578 28.738 -0.016 0.000 1.367 79 Q HN 0.838 nan 8.270 nan 0.000 0.449 80 A N 1.289 124.103 122.820 -0.010 0.000 1.940 80 A HA -0.231 4.090 4.320 0.002 0.000 0.219 80 A C 1.647 179.238 177.584 0.011 0.000 1.176 80 A CA 1.999 54.029 52.037 -0.013 0.000 0.631 80 A CB -0.460 18.522 19.000 -0.031 0.000 0.814 80 A HN 0.832 nan 8.150 nan 0.000 0.446 81 E N -0.173 120.045 120.200 0.030 0.000 2.478 81 E HA -0.146 4.206 4.350 0.002 0.000 0.198 81 E C 0.056 176.715 176.600 0.098 0.000 1.046 81 E CA 0.999 57.428 56.400 0.049 0.000 0.870 81 E CB -0.409 29.322 29.700 0.051 0.000 0.818 81 E HN 0.511 nan 8.360 nan 0.000 0.527 82 D N 1.657 122.139 120.400 0.136 0.000 2.363 82 D HA 0.031 4.673 4.640 0.002 0.000 0.220 82 D C 0.873 177.331 176.300 0.264 0.000 0.994 82 D CA 0.085 54.239 54.000 0.256 0.000 0.890 82 D CB -0.250 40.700 40.800 0.251 0.000 0.906 82 D HN 0.301 nan 8.370 nan 0.000 0.530 83 L N -0.391 120.921 121.223 0.149 0.000 2.540 83 L HA 0.406 4.748 4.340 0.002 0.000 0.276 83 L C -0.074 176.846 176.870 0.084 0.000 1.212 83 L CA -0.168 54.751 54.840 0.131 0.000 0.893 83 L CB 0.347 42.445 42.059 0.065 0.000 1.138 83 L HN -0.063 nan 8.230 nan 0.000 0.491 84 A N 2.214 125.076 122.820 0.070 0.000 2.489 84 A HA 0.511 4.832 4.320 0.002 0.000 0.293 84 A C -1.634 175.883 177.584 -0.112 0.000 1.004 84 A CA -0.847 51.114 52.037 -0.126 0.000 0.626 84 A CB 0.168 18.900 19.000 -0.447 0.000 1.345 84 A HN 0.724 nan 8.150 nan 0.000 0.447 85 D N 0.480 120.766 120.400 -0.190 0.000 2.264 85 D HA 0.574 5.215 4.640 0.002 0.000 0.250 85 D C -1.183 174.833 176.300 -0.473 0.000 1.113 85 D CA 0.936 54.808 54.000 -0.213 0.000 0.871 85 D CB 0.491 41.195 40.800 -0.161 0.000 1.167 85 D HN 0.347 nan 8.370 nan 0.000 0.447 86 Y N 1.534 121.692 120.300 -0.235 0.000 2.377 86 Y HA 0.363 4.914 4.550 0.002 0.000 0.339 86 Y C 0.286 176.089 175.900 -0.162 0.000 1.011 86 Y CA -0.624 57.428 58.100 -0.080 0.000 1.093 86 Y CB 1.358 39.898 38.460 0.133 0.000 1.201 86 Y HN 0.331 nan 8.280 nan 0.000 0.455 87 H N 1.838 121.166 119.070 0.429 0.000 2.589 87 H HA 0.439 4.997 4.556 0.002 0.000 0.351 87 H C -0.645 174.848 175.328 0.275 0.000 1.074 87 H CA -1.048 55.182 56.048 0.303 0.000 1.203 87 H CB 1.454 31.313 29.762 0.161 0.000 1.558 87 H HN 0.858 nan 8.280 nan 0.000 0.522 88 c N 1.510 120.146 118.600 0.060 0.000 2.358 88 c HA 0.995 5.566 4.570 0.002 0.000 0.354 88 c C 0.822 174.905 174.090 -0.013 0.000 1.183 88 c CA -0.565 55.503 56.329 -0.434 0.000 2.150 88 c CB 0.643 42.434 42.510 -1.198 0.000 2.361 88 c HN 0.926 nan 8.230 nan 0.000 0.535 89 G N 1.933 110.652 108.800 -0.135 0.000 2.696 89 G HA2 0.634 4.595 3.960 0.002 0.000 0.295 89 G HA3 0.634 4.595 3.960 0.002 0.000 0.295 89 G C -1.649 173.021 174.900 -0.383 0.000 1.398 89 G CA -0.635 44.312 45.100 -0.255 0.000 0.920 89 G HN 1.086 nan 8.290 nan 0.000 0.492 90 Q N -0.362 119.178 119.800 -0.433 0.000 2.312 90 Q HA 0.673 5.014 4.340 0.002 0.000 0.263 90 Q C 0.191 175.866 176.000 -0.543 0.000 0.995 90 Q CA -0.630 54.941 55.803 -0.387 0.000 0.853 90 Q CB 2.171 30.751 28.738 -0.264 0.000 1.300 90 Q HN 0.719 nan 8.270 nan 0.000 0.448 91 G N 1.197 109.642 108.800 -0.591 0.000 4.331 91 G HA2 0.030 3.991 3.960 0.002 0.000 0.299 91 G HA3 0.030 3.991 3.960 0.002 0.000 0.299 91 G C -0.331 174.138 174.900 -0.718 0.000 1.158 91 G CA -0.216 44.153 45.100 -1.219 0.000 0.916 91 G HN 0.674 nan 8.290 nan 0.000 0.553 92 Y N 2.306 122.317 120.300 -0.483 0.000 2.092 92 Y HA 0.119 4.671 4.550 0.002 0.000 0.282 92 Y C 1.307 177.017 175.900 -0.316 0.000 1.126 92 Y CA 1.176 59.011 58.100 -0.441 0.000 1.111 92 Y CB 0.196 38.532 38.460 -0.205 0.000 0.987 92 Y HN 0.269 nan 8.280 nan 0.000 0.489 93 S N -1.692 113.869 115.700 -0.231 0.000 2.569 93 S HA 0.433 4.904 4.470 0.002 0.000 0.280 93 S C -1.482 173.100 174.600 -0.029 0.000 1.111 93 S CA -0.904 57.156 58.200 -0.235 0.000 0.887 93 S CB 1.122 64.161 63.200 -0.269 0.000 1.095 93 S HN 0.136 nan 8.310 nan 0.000 0.476 94 Y N 2.249 122.540 120.300 -0.016 0.000 2.336 94 Y HA 0.416 4.967 4.550 0.002 0.000 0.331 94 Y C -1.536 174.328 175.900 -0.060 0.000 1.211 94 Y CA -1.261 56.755 58.100 -0.140 0.000 1.346 94 Y CB 0.174 38.464 38.460 -0.283 0.000 1.271 94 Y HN 0.520 nan 8.280 nan 0.000 0.538 95 P HA 0.059 nan 4.420 nan 0.000 0.275 95 P C -1.226 176.158 177.300 0.141 0.000 1.227 95 P CA -0.252 62.919 63.100 0.117 0.000 0.781 95 P CB 0.521 32.259 31.700 0.064 0.000 0.906 96 Y N 1.306 121.581 120.300 -0.041 0.000 2.497 96 Y HA 0.280 4.831 4.550 0.002 0.000 0.334 96 Y C 1.556 177.314 175.900 -0.236 0.000 1.199 96 Y CA -0.242 57.731 58.100 -0.212 0.000 1.425 96 Y CB 0.028 38.336 38.460 -0.255 0.000 1.291 96 Y HN 0.397 nan 8.280 nan 0.000 0.562 97 T N -0.146 114.276 114.554 -0.221 0.000 2.883 97 T HA 0.796 5.147 4.350 0.002 0.000 0.296 97 T C -1.179 173.227 174.700 -0.489 0.000 1.117 97 T CA -0.907 61.059 62.100 -0.224 0.000 1.006 97 T CB 1.713 70.541 68.868 -0.067 0.000 1.191 97 T HN 0.164 nan 8.240 nan 0.000 0.508 98 F N -0.109 119.824 119.950 -0.028 0.000 2.577 98 F HA 0.718 5.246 4.527 0.002 0.000 0.318 98 F C 1.107 176.897 175.800 -0.016 0.000 1.065 98 F CA -0.623 57.352 58.000 -0.042 0.000 0.929 98 F CB 1.929 40.892 39.000 -0.062 0.000 1.237 98 F HN 1.047 nan 8.300 nan 0.000 0.468 99 G N 0.117 109.029 108.800 0.187 0.000 2.683 99 G HA2 0.366 4.327 3.960 0.002 0.000 0.260 99 G HA3 0.366 4.327 3.960 0.002 0.000 0.260 99 G C 0.955 175.967 174.900 0.187 0.000 1.238 99 G CA -0.165 45.017 45.100 0.136 0.000 0.934 99 G HN 0.954 nan 8.290 nan 0.000 0.534 100 G N -1.495 107.396 108.800 0.152 0.000 2.920 100 G HA2 0.492 4.453 3.960 0.002 0.000 0.208 100 G HA3 0.492 4.453 3.960 0.002 0.000 0.208 100 G C 0.965 175.973 174.900 0.180 0.000 1.159 100 G CA 0.911 46.099 45.100 0.146 0.000 0.784 100 G HN 1.946 nan 8.290 nan 0.000 0.535 101 G N -1.488 107.441 108.800 0.216 0.000 2.705 101 G HA2 0.090 4.051 3.960 0.002 0.000 0.686 101 G HA3 0.090 4.051 3.960 0.002 0.000 0.686 101 G C -0.548 174.419 174.900 0.111 0.000 1.285 101 G CA -0.345 44.845 45.100 0.150 0.000 0.800 101 G HN 0.599 nan 8.290 nan 0.000 0.611 102 T N 1.441 116.052 114.554 0.095 0.000 2.840 102 T HA 0.502 4.853 4.350 0.002 0.000 0.287 102 T C 0.224 175.002 174.700 0.130 0.000 0.991 102 T CA -0.568 61.612 62.100 0.134 0.000 0.964 102 T CB 1.528 70.507 68.868 0.185 0.000 0.954 102 T HN 0.716 nan 8.240 nan 0.000 0.438 103 K N 3.736 124.199 120.400 0.105 0.000 2.273 103 K HA 0.392 4.713 4.320 0.002 0.000 0.287 103 K C -0.538 176.145 176.600 0.139 0.000 1.089 103 K CA -0.732 55.619 56.287 0.107 0.000 0.909 103 K CB 0.163 32.711 32.500 0.080 0.000 1.123 103 K HN 0.317 nan 8.250 nan 0.000 0.473 104 L N 4.413 125.756 121.223 0.199 0.000 2.261 104 L HA 0.287 4.629 4.340 0.002 0.000 0.289 104 L C -0.477 176.488 176.870 0.160 0.000 1.059 104 L CA 0.287 55.239 54.840 0.188 0.000 0.816 104 L CB 0.923 43.147 42.059 0.275 0.000 1.191 104 L HN 0.687 nan 8.230 nan 0.000 0.431 105 E N 4.323 124.606 120.200 0.138 0.000 2.214 105 E HA 0.342 4.693 4.350 0.002 0.000 0.274 105 E C -1.362 175.315 176.600 0.127 0.000 0.977 105 E CA -0.946 55.547 56.400 0.156 0.000 0.827 105 E CB 1.162 30.985 29.700 0.205 0.000 1.130 105 E HN 0.481 nan 8.360 nan 0.000 0.394 106 L N 3.683 124.969 121.223 0.104 0.000 2.276 106 L HA 0.330 4.672 4.340 0.002 0.000 0.286 106 L C 0.225 177.117 176.870 0.037 0.000 1.061 106 L CA -0.029 54.834 54.840 0.040 0.000 0.807 106 L CB 0.722 42.769 42.059 -0.020 0.000 1.177 106 L HN 0.554 nan 8.230 nan 0.000 0.429 107 K N 4.362 124.766 120.400 0.007 0.000 2.205 107 K HA 0.556 4.877 4.320 0.002 0.000 0.279 107 K C -0.195 176.251 176.600 -0.257 0.000 1.027 107 K CA -0.439 55.825 56.287 -0.038 0.000 0.932 107 K CB 1.040 33.577 32.500 0.061 0.000 1.032 107 K HN 0.768 nan 8.250 nan 0.000 0.466 108 R N 1.764 121.898 120.500 -0.610 0.000 2.846 108 R HA 0.642 4.983 4.340 0.002 0.000 0.263 108 R C -1.303 174.790 176.300 -0.344 0.000 1.080 108 R CA -1.117 54.704 56.100 -0.464 0.000 0.961 108 R CB 0.655 30.661 30.300 -0.489 0.000 1.231 108 R HN 0.470 nan 8.270 nan 0.000 0.465 109 A N 1.036 123.768 122.820 -0.148 0.000 2.445 109 A HA 0.194 4.515 4.320 0.002 0.000 0.242 109 A C -0.607 177.038 177.584 0.100 0.000 1.075 109 A CA -0.187 51.849 52.037 -0.002 0.000 0.777 109 A CB -0.187 18.819 19.000 0.010 0.000 1.013 109 A HN 0.669 nan 8.150 nan 0.000 0.493 110 D N 0.522 121.052 120.400 0.217 0.000 2.506 110 D HA 0.392 5.033 4.640 0.002 0.000 0.234 110 D C 0.173 176.634 176.300 0.268 0.000 1.143 110 D CA 1.642 55.841 54.000 0.333 0.000 0.871 110 D CB 0.661 41.615 40.800 0.256 0.000 1.190 110 D HN 0.756 nan 8.370 nan 0.000 0.459 111 A N 1.170 124.197 122.820 0.345 0.000 2.398 111 A HA 0.696 5.017 4.320 0.002 0.000 0.301 111 A C -0.403 177.321 177.584 0.234 0.000 1.041 111 A CA -0.696 51.486 52.037 0.242 0.000 0.711 111 A CB 1.495 20.615 19.000 0.200 0.000 1.240 111 A HN 0.554 nan 8.150 nan 0.000 0.420 112 A N 3.730 126.641 122.820 0.151 0.000 2.371 112 A HA 0.719 5.040 4.320 0.002 0.000 0.257 112 A C -2.265 175.340 177.584 0.034 0.000 1.089 112 A CA -1.382 50.697 52.037 0.071 0.000 0.794 112 A CB -0.290 18.756 19.000 0.076 0.000 1.029 112 A HN 0.608 nan 8.150 nan 0.000 0.488 113 P HA 0.157 nan 4.420 nan 0.000 0.271 113 P C -0.477 176.840 177.300 0.029 0.000 1.216 113 P CA 0.191 63.298 63.100 0.012 0.000 0.776 113 P CB 0.605 32.157 31.700 -0.247 0.000 0.881 114 T N 2.405 117.008 114.554 0.082 0.000 2.749 114 T HA 0.313 4.664 4.350 0.002 0.000 0.287 114 T C 0.097 174.841 174.700 0.074 0.000 0.970 114 T CA -0.338 61.799 62.100 0.063 0.000 0.980 114 T CB 0.463 69.375 68.868 0.072 0.000 0.924 114 T HN 0.087 nan 8.240 nan 0.000 0.456 115 V N 3.600 123.535 119.914 0.035 0.000 2.427 115 V HA 0.555 4.677 4.120 0.002 0.000 0.286 115 V C 0.111 176.224 176.094 0.032 0.000 1.034 115 V CA -0.666 61.651 62.300 0.028 0.000 0.893 115 V CB 1.718 33.515 31.823 -0.043 0.000 0.982 115 V HN 0.921 nan 8.190 nan 0.000 0.452 116 S N 4.870 120.618 115.700 0.079 0.000 2.521 116 S HA 0.706 5.177 4.470 0.002 0.000 0.295 116 S C -0.580 173.936 174.600 -0.141 0.000 1.098 116 S CA -0.411 57.775 58.200 -0.023 0.000 0.999 116 S CB 1.901 65.198 63.200 0.161 0.000 1.034 116 S HN 0.681 nan 8.310 nan 0.000 0.483 117 I N 2.460 122.817 120.570 -0.356 0.000 2.603 117 I HA 0.658 4.829 4.170 0.002 0.000 0.300 117 I C -1.872 173.867 176.117 -0.630 0.000 1.017 117 I CA -1.095 60.066 61.300 -0.233 0.000 1.098 117 I CB 1.015 39.057 38.000 0.069 0.000 1.279 117 I HN 0.565 nan 8.210 nan 0.000 0.437 118 F N 6.800 126.732 119.950 -0.030 0.000 2.539 118 F HA 0.506 5.035 4.527 0.002 0.000 0.328 118 F C -2.309 173.345 175.800 -0.243 0.000 1.148 118 F CA -2.028 55.872 58.000 -0.167 0.000 0.940 118 F CB 1.301 40.205 39.000 -0.160 0.000 1.194 118 F HN 0.251 nan 8.300 nan 0.000 0.438 119 P HA 0.176 nan 4.420 nan 0.000 0.272 119 P C -2.558 174.579 177.300 -0.272 0.000 1.240 119 P CA -1.136 61.676 63.100 -0.481 0.000 0.791 119 P CB -0.006 31.249 31.700 -0.741 0.000 0.978 120 P HA 0.020 nan 4.420 nan 0.000 0.266 120 P C -0.104 177.071 177.300 -0.208 0.000 1.195 120 P CA 0.151 63.041 63.100 -0.350 0.000 0.768 120 P CB 0.048 31.395 31.700 -0.589 0.000 0.838 121 S N 1.002 116.618 115.700 -0.141 0.000 2.579 121 S HA 0.047 4.518 4.470 0.002 0.000 0.275 121 S C 1.455 176.011 174.600 -0.074 0.000 1.345 121 S CA 0.197 58.345 58.200 -0.087 0.000 1.031 121 S CB 0.224 63.383 63.200 -0.067 0.000 0.892 121 S HN 0.495 nan 8.310 nan 0.000 0.529 122 S N 1.502 117.176 115.700 -0.042 0.000 2.399 122 S HA -0.189 4.282 4.470 0.002 0.000 0.231 122 S C 1.392 175.977 174.600 -0.025 0.000 1.022 122 S CA 1.220 59.407 58.200 -0.023 0.000 0.983 122 S CB -0.772 62.423 63.200 -0.008 0.000 0.803 122 S HN 0.825 nan 8.310 nan 0.000 0.480 123 E N 1.476 121.658 120.200 -0.030 0.000 2.058 123 E HA -0.187 4.164 4.350 0.002 0.000 0.194 123 E C 2.311 178.890 176.600 -0.034 0.000 0.997 123 E CA 1.523 57.906 56.400 -0.028 0.000 0.801 123 E CB -0.316 29.367 29.700 -0.028 0.000 0.746 123 E HN 0.749 nan 8.360 nan 0.000 0.450 124 Q N 0.279 120.049 119.800 -0.051 0.000 2.124 124 Q HA -0.159 4.183 4.340 0.002 0.000 0.202 124 Q C 2.134 178.101 176.000 -0.054 0.000 0.977 124 Q CA 1.017 56.784 55.803 -0.060 0.000 0.850 124 Q CB -0.036 28.649 28.738 -0.088 0.000 0.901 124 Q HN 0.303 nan 8.270 nan 0.000 0.429 125 L N -0.056 121.135 121.223 -0.054 0.000 2.046 125 L HA -0.183 4.158 4.340 0.002 0.000 0.208 125 L C 2.453 179.318 176.870 -0.007 0.000 1.077 125 L CA 1.546 56.370 54.840 -0.027 0.000 0.747 125 L CB -0.600 41.456 42.059 -0.005 0.000 0.896 125 L HN 0.275 nan 8.230 nan 0.000 0.432 126 T N -0.878 113.671 114.554 -0.009 0.000 2.803 126 T HA -0.190 4.162 4.350 0.002 0.000 0.269 126 T C 1.976 176.672 174.700 -0.006 0.000 1.052 126 T CA 1.723 63.820 62.100 -0.004 0.000 1.136 126 T CB -0.223 68.642 68.868 -0.006 0.000 0.864 126 T HN 0.525 nan 8.240 nan 0.000 0.467 127 S N 0.010 115.702 115.700 -0.013 0.000 2.562 127 S HA 0.314 4.785 4.470 0.002 0.000 0.221 127 S C 1.778 176.372 174.600 -0.011 0.000 0.975 127 S CA 0.832 59.024 58.200 -0.013 0.000 0.918 127 S CB -0.114 63.074 63.200 -0.019 0.000 0.772 127 S HN 0.734 nan 8.310 nan 0.000 0.531 128 G N -0.491 108.303 108.800 -0.009 0.000 2.179 128 G HA2 -0.015 3.946 3.960 0.002 0.000 0.220 128 G HA3 -0.015 3.946 3.960 0.002 0.000 0.220 128 G C 0.309 175.204 174.900 -0.008 0.000 0.990 128 G CA -0.235 44.864 45.100 -0.003 0.000 0.646 128 G HN 1.113 nan 8.290 nan 0.000 0.517 129 G N -0.837 107.947 108.800 -0.026 0.000 2.537 129 G HA2 0.900 4.861 3.960 0.002 0.000 0.323 129 G HA3 0.900 4.861 3.960 0.002 0.000 0.323 129 G C -0.412 174.440 174.900 -0.080 0.000 1.207 129 G CA -0.139 44.935 45.100 -0.043 0.000 0.976 129 G HN 1.684 nan 8.290 nan 0.000 0.487 130 A N 0.328 123.081 122.820 -0.113 0.000 2.547 130 A HA 0.674 4.996 4.320 0.002 0.000 0.279 130 A C -0.431 177.006 177.584 -0.245 0.000 1.088 130 A CA -0.422 51.475 52.037 -0.232 0.000 0.796 130 A CB 1.055 19.905 19.000 -0.251 0.000 1.308 130 A HN 0.730 nan 8.150 nan 0.000 0.415 131 S N 0.885 116.433 115.700 -0.254 0.000 2.451 131 S HA 0.625 5.096 4.470 0.002 0.000 0.301 131 S C -0.141 174.303 174.600 -0.261 0.000 1.116 131 S CA -0.507 57.555 58.200 -0.231 0.000 1.093 131 S CB 1.539 64.641 63.200 -0.163 0.000 1.017 131 S HN 0.672 nan 8.310 nan 0.000 0.482 132 V N 3.847 123.596 119.914 -0.275 0.000 2.398 132 V HA 0.508 4.629 4.120 0.002 0.000 0.286 132 V C -0.266 175.794 176.094 -0.056 0.000 1.026 132 V CA -0.619 61.591 62.300 -0.149 0.000 0.868 132 V CB 1.455 33.204 31.823 -0.124 0.000 0.982 132 V HN 0.655 nan 8.190 nan 0.000 0.443 133 V N 3.751 123.731 119.914 0.109 0.000 2.555 133 V HA 0.484 4.605 4.120 0.002 0.000 0.302 133 V C -0.335 175.865 176.094 0.175 0.000 1.038 133 V CA -0.496 61.843 62.300 0.065 0.000 0.887 133 V CB 1.919 33.612 31.823 -0.216 0.000 0.991 133 V HN 1.006 nan 8.190 nan 0.000 0.434 134 c N 6.006 124.676 118.600 0.115 0.000 2.364 134 c HA 0.734 5.306 4.570 0.002 0.000 0.324 134 c C -0.825 173.208 174.090 -0.093 0.000 1.234 134 c CA -0.687 55.648 56.329 0.009 0.000 1.417 134 c CB -0.085 42.384 42.510 -0.068 0.000 2.101 134 c HN 0.662 nan 8.230 nan 0.000 0.466 135 F N 5.941 126.020 119.950 0.215 0.000 2.408 135 F HA 0.650 5.178 4.527 0.002 0.000 0.344 135 F C -0.018 175.832 175.800 0.083 0.000 1.112 135 F CA -0.952 57.132 58.000 0.140 0.000 1.096 135 F CB 1.154 40.263 39.000 0.182 0.000 1.129 135 F HN 0.258 nan 8.300 nan 0.000 0.486 136 L N 4.769 126.148 121.223 0.260 0.000 2.324 136 L HA 0.416 4.757 4.340 0.002 0.000 0.274 136 L C -0.537 176.533 176.870 0.333 0.000 1.012 136 L CA -0.397 54.548 54.840 0.174 0.000 0.859 136 L CB 0.539 42.593 42.059 -0.007 0.000 1.224 136 L HN 0.415 nan 8.230 nan 0.000 0.429 137 N N 2.258 121.122 118.700 0.273 0.000 2.361 137 N HA 0.383 5.125 4.740 0.002 0.000 0.302 137 N C -0.343 175.290 175.510 0.206 0.000 1.074 137 N CA -0.776 52.399 53.050 0.209 0.000 0.850 137 N CB 1.284 39.839 38.487 0.115 0.000 1.228 137 N HN 0.439 nan 8.380 nan 0.000 0.491 138 N N -0.156 118.586 118.700 0.070 0.000 2.726 138 N HA -0.204 4.538 4.740 0.002 0.000 0.253 138 N C -1.323 174.246 175.510 0.098 0.000 1.059 138 N CA 0.554 53.612 53.050 0.014 0.000 0.701 138 N CB -1.578 36.928 38.487 0.031 0.000 0.899 138 N HN 0.478 nan 8.380 nan 0.000 0.548 139 F N -1.952 118.054 119.950 0.093 0.000 2.575 139 F HA 0.860 5.388 4.527 0.002 0.000 0.330 139 F C -0.332 175.647 175.800 0.298 0.000 1.056 139 F CA -1.438 56.602 58.000 0.067 0.000 0.964 139 F CB 1.267 40.137 39.000 -0.217 0.000 1.258 139 F HN 0.006 nan 8.300 nan 0.000 0.484 140 Y N 1.878 122.432 120.300 0.424 0.000 2.480 140 Y HA 0.519 5.070 4.550 0.002 0.000 0.329 140 Y C -2.959 173.271 175.900 0.551 0.000 1.127 140 Y CA -2.315 56.057 58.100 0.454 0.000 1.037 140 Y CB 2.444 41.059 38.460 0.259 0.000 1.320 140 Y HN 0.501 nan 8.280 nan 0.000 0.446 141 P HA 0.151 nan 4.420 nan 0.000 0.279 141 P C -0.000 177.305 177.300 0.010 0.000 1.282 141 P CA -0.191 62.511 63.100 -0.663 0.000 0.788 141 P CB 1.223 32.621 31.700 -0.505 0.000 1.139 142 K N -0.521 119.713 120.400 -0.277 0.000 2.209 142 K HA -0.066 4.255 4.320 0.002 0.000 0.204 142 K C -0.037 176.666 176.600 0.172 0.000 1.048 142 K CA 0.871 57.000 56.287 -0.265 0.000 0.940 142 K CB -0.269 31.662 32.500 -0.948 0.000 0.729 142 K HN 0.445 nan 8.250 nan 0.000 0.451 143 D N 1.328 121.755 120.400 0.045 0.000 2.401 143 D HA 0.051 4.692 4.640 0.002 0.000 0.254 143 D C -0.150 176.264 176.300 0.191 0.000 1.192 143 D CA 0.705 54.738 54.000 0.055 0.000 0.885 143 D CB 0.920 41.686 40.800 -0.056 0.000 1.147 143 D HN 0.197 nan 8.370 nan 0.000 0.478 144 I N 1.722 122.438 120.570 0.244 0.000 2.908 144 I HA 0.194 4.365 4.170 0.002 0.000 0.300 144 I C -1.653 174.569 176.117 0.175 0.000 1.385 144 I CA -0.718 60.679 61.300 0.162 0.000 1.004 144 I CB 2.254 40.214 38.000 -0.068 0.000 1.309 144 I HN 0.168 nan 8.210 nan 0.000 0.449 145 N N 4.604 123.338 118.700 0.058 0.000 2.235 145 N HA 0.599 5.341 4.740 0.002 0.000 0.293 145 N C -1.616 173.877 175.510 -0.028 0.000 1.083 145 N CA -0.383 52.699 53.050 0.054 0.000 0.801 145 N CB 2.944 41.456 38.487 0.042 0.000 1.559 145 N HN 0.182 nan 8.380 nan 0.000 0.472 146 V N 1.196 121.092 119.914 -0.030 0.000 2.680 146 V HA 0.475 4.596 4.120 0.002 0.000 0.309 146 V C -0.066 175.976 176.094 -0.086 0.000 1.052 146 V CA -0.732 61.495 62.300 -0.121 0.000 0.908 146 V CB 2.316 34.040 31.823 -0.166 0.000 1.001 146 V HN 0.537 nan 8.190 nan 0.000 0.431 147 K N 2.776 123.077 120.400 -0.166 0.000 2.426 147 K HA 0.465 4.786 4.320 0.002 0.000 0.254 147 K C -1.861 174.631 176.600 -0.180 0.000 0.936 147 K CA -0.552 55.686 56.287 -0.082 0.000 0.801 147 K CB 1.561 34.029 32.500 -0.054 0.000 1.139 147 K HN 0.646 nan 8.250 nan 0.000 0.424 148 W N 3.332 124.626 121.300 -0.010 0.000 2.438 148 W HA 0.401 5.062 4.660 0.002 0.000 0.324 148 W C -0.125 176.373 176.519 -0.035 0.000 1.119 148 W CA -0.446 56.894 57.345 -0.009 0.000 1.221 148 W CB 1.377 30.845 29.460 0.013 0.000 1.253 148 W HN 0.243 nan 8.180 nan 0.000 0.555 149 K N 3.844 124.355 120.400 0.186 0.000 2.427 149 K HA 0.588 4.909 4.320 0.002 0.000 0.252 149 K C -1.097 175.486 176.600 -0.028 0.000 0.931 149 K CA -0.855 55.457 56.287 0.042 0.000 0.793 149 K CB 2.204 34.687 32.500 -0.028 0.000 1.211 149 K HN 0.343 nan 8.250 nan 0.000 0.426 150 I N 2.639 123.116 120.570 -0.155 0.000 2.410 150 I HA 0.109 4.281 4.170 0.002 0.000 0.286 150 I C -0.555 175.352 176.117 -0.351 0.000 1.009 150 I CA -0.512 60.556 61.300 -0.386 0.000 1.111 150 I CB 1.633 39.342 38.000 -0.486 0.000 1.262 150 I HN 0.668 nan 8.210 nan 0.000 0.443 151 D N 5.505 125.704 120.400 -0.336 0.000 2.701 151 D HA -0.206 4.435 4.640 0.002 0.000 0.235 151 D C 1.173 177.385 176.300 -0.146 0.000 1.155 151 D CA 1.743 55.617 54.000 -0.210 0.000 0.649 151 D CB -0.755 39.944 40.800 -0.168 0.000 1.050 151 D HN 1.156 nan 8.370 nan 0.000 0.425 152 G N -1.665 107.054 108.800 -0.133 0.000 2.199 152 G HA2 -0.296 3.665 3.960 0.002 0.000 0.254 152 G HA3 -0.296 3.665 3.960 0.002 0.000 0.254 152 G C 0.384 175.237 174.900 -0.078 0.000 0.982 152 G CA 0.462 45.507 45.100 -0.091 0.000 0.632 152 G HN 0.562 nan 8.290 nan 0.000 0.529 153 S N 0.375 116.017 115.700 -0.097 0.000 2.475 153 S HA 0.518 4.989 4.470 0.002 0.000 0.298 153 S C 0.056 174.621 174.600 -0.058 0.000 1.119 153 S CA -0.519 57.637 58.200 -0.075 0.000 1.085 153 S CB 2.083 65.232 63.200 -0.086 0.000 1.028 153 S HN 0.487 nan 8.310 nan 0.000 0.489 154 E N 1.423 121.607 120.200 -0.027 0.000 2.442 154 E HA 0.059 4.410 4.350 0.002 0.000 0.262 154 E C -0.151 176.456 176.600 0.013 0.000 1.004 154 E CA 0.002 56.406 56.400 0.007 0.000 0.928 154 E CB 0.453 30.160 29.700 0.013 0.000 0.937 154 E HN 0.301 nan 8.360 nan 0.000 0.446 155 R N 3.070 123.606 120.500 0.060 0.000 2.451 155 R HA 0.140 4.482 4.340 0.002 0.000 0.307 155 R C -0.133 176.220 176.300 0.088 0.000 0.965 155 R CA -0.063 56.068 56.100 0.051 0.000 0.865 155 R CB 0.924 31.249 30.300 0.041 0.000 1.174 155 R HN 0.639 nan 8.270 nan 0.000 0.455 156 Q N 1.581 121.414 119.800 0.055 0.000 2.394 156 Q HA 0.243 4.584 4.340 0.002 0.000 0.218 156 Q C -0.252 175.775 176.000 0.044 0.000 0.907 156 Q CA 0.170 56.012 55.803 0.065 0.000 0.919 156 Q CB 0.471 29.239 28.738 0.050 0.000 1.051 156 Q HN 0.511 nan 8.270 nan 0.000 0.538 157 N N 0.051 118.762 118.700 0.019 0.000 2.530 157 N HA 0.223 4.964 4.740 0.002 0.000 0.277 157 N C 0.516 176.011 175.510 -0.025 0.000 1.168 157 N CA 0.971 54.024 53.050 0.005 0.000 0.979 157 N CB 1.198 39.688 38.487 0.005 0.000 1.141 157 N HN 0.345 nan 8.380 nan 0.000 0.459 158 G N -0.699 108.085 108.800 -0.026 0.000 2.136 158 G HA2 -0.224 3.737 3.960 0.002 0.000 0.242 158 G HA3 -0.224 3.737 3.960 0.002 0.000 0.242 158 G C -0.430 174.415 174.900 -0.091 0.000 0.989 158 G CA 0.023 45.089 45.100 -0.057 0.000 0.682 158 G HN 0.441 nan 8.290 nan 0.000 0.522 159 V N 0.869 120.755 119.914 -0.047 0.000 2.394 159 V HA 0.727 4.848 4.120 0.002 0.000 0.282 159 V C 0.393 176.508 176.094 0.035 0.000 1.031 159 V CA -0.569 61.715 62.300 -0.025 0.000 0.881 159 V CB 1.810 33.679 31.823 0.076 0.000 0.982 159 V HN 0.493 nan 8.190 nan 0.000 0.451 160 L N 5.782 127.028 121.223 0.039 0.000 2.349 160 L HA 0.603 4.944 4.340 0.002 0.000 0.278 160 L C -0.459 176.464 176.870 0.087 0.000 0.996 160 L CA -0.103 54.775 54.840 0.064 0.000 0.825 160 L CB 1.344 43.424 42.059 0.036 0.000 1.243 160 L HN 0.686 nan 8.230 nan 0.000 0.412 161 N N 2.556 121.323 118.700 0.111 0.000 2.370 161 N HA 0.644 5.385 4.740 0.002 0.000 0.303 161 N C -1.440 174.138 175.510 0.113 0.000 1.103 161 N CA -0.652 52.435 53.050 0.061 0.000 0.848 161 N CB 2.009 40.518 38.487 0.037 0.000 1.235 161 N HN 0.439 nan 8.380 nan 0.000 0.496 162 S N 0.818 116.532 115.700 0.022 0.000 2.572 162 S HA 0.391 4.862 4.470 0.002 0.000 0.274 162 S C -1.828 172.837 174.600 0.108 0.000 1.150 162 S CA -0.676 57.626 58.200 0.170 0.000 0.944 162 S CB 0.730 64.016 63.200 0.145 0.000 1.071 162 S HN 0.478 nan 8.310 nan 0.000 0.479 163 W N 3.591 124.969 121.300 0.129 0.000 2.551 163 W HA 0.330 4.992 4.660 0.003 0.000 0.330 163 W C 0.724 177.318 176.519 0.126 0.000 1.063 163 W CA -0.676 56.757 57.345 0.147 0.000 1.222 163 W CB 1.837 31.372 29.460 0.125 0.000 1.349 163 W HN 0.794 nan 8.180 nan 0.000 0.536 164 T N -0.731 114.015 114.554 0.319 0.000 2.813 164 T HA 0.064 4.415 4.350 0.002 0.000 0.297 164 T C 0.195 175.066 174.700 0.285 0.000 1.036 164 T CA -0.701 61.531 62.100 0.220 0.000 1.044 164 T CB 1.038 69.972 68.868 0.110 0.000 0.993 164 T HN 0.211 nan 8.240 nan 0.000 0.535 165 D N 1.163 121.670 120.400 0.178 0.000 2.449 165 D HA 0.019 4.660 4.640 0.002 0.000 0.236 165 D C 0.531 176.858 176.300 0.046 0.000 1.149 165 D CA 0.137 54.226 54.000 0.149 0.000 0.878 165 D CB 0.447 41.292 40.800 0.075 0.000 1.198 165 D HN 0.670 nan 8.370 nan 0.000 0.446 166 Q N 1.111 120.872 119.800 -0.066 0.000 2.304 166 Q HA -0.086 4.255 4.340 0.002 0.000 0.301 166 Q C -0.563 175.286 176.000 -0.251 0.000 1.063 166 Q CA 0.156 55.664 55.803 -0.493 0.000 0.947 166 Q CB 0.499 28.953 28.738 -0.474 0.000 1.201 166 Q HN 0.320 nan 8.270 nan 0.000 0.389 167 D N 0.810 121.045 120.400 -0.275 0.000 2.389 167 D HA -0.004 4.637 4.640 0.002 0.000 0.247 167 D C 0.766 176.997 176.300 -0.114 0.000 1.128 167 D CA 0.376 54.285 54.000 -0.152 0.000 0.884 167 D CB 0.880 41.597 40.800 -0.139 0.000 1.194 167 D HN 0.573 nan 8.370 nan 0.000 0.441 168 S N 2.717 118.376 115.700 -0.069 0.000 2.522 168 S HA -0.034 4.437 4.470 0.002 0.000 0.227 168 S C 1.253 175.831 174.600 -0.037 0.000 0.986 168 S CA 0.483 58.658 58.200 -0.042 0.000 0.929 168 S CB 0.101 63.289 63.200 -0.020 0.000 0.769 168 S HN 0.449 nan 8.310 nan 0.000 0.529 169 K N 1.205 121.577 120.400 -0.047 0.000 2.225 169 K HA 0.084 4.405 4.320 0.002 0.000 0.204 169 K C 1.344 177.913 176.600 -0.052 0.000 1.047 169 K CA 1.059 57.322 56.287 -0.040 0.000 0.970 169 K CB -0.006 32.474 32.500 -0.033 0.000 0.939 169 K HN 0.470 nan 8.250 nan 0.000 0.472 170 D N -0.723 119.638 120.400 -0.066 0.000 2.398 170 D HA 0.049 4.690 4.640 0.002 0.000 0.210 170 D C -0.189 176.050 176.300 -0.103 0.000 1.094 170 D CA 0.117 54.075 54.000 -0.071 0.000 0.839 170 D CB 0.508 41.276 40.800 -0.054 0.000 0.963 170 D HN -0.060 nan 8.370 nan 0.000 0.506 171 S N -0.801 114.821 115.700 -0.129 0.000 3.476 171 S HA -0.180 4.292 4.470 0.002 0.000 0.309 171 S C 0.598 175.081 174.600 -0.196 0.000 1.222 171 S CA 1.071 59.167 58.200 -0.174 0.000 0.922 171 S CB -2.689 60.407 63.200 -0.174 0.000 1.023 171 S HN 0.858 nan 8.310 nan 0.000 0.591 172 T N -1.462 112.976 114.554 -0.192 0.000 2.897 172 T HA 0.758 5.109 4.350 0.002 0.000 0.278 172 T C -0.254 174.181 174.700 -0.442 0.000 0.981 172 T CA -0.614 61.390 62.100 -0.161 0.000 0.973 172 T CB 0.983 69.803 68.868 -0.081 0.000 1.092 172 T HN 0.171 nan 8.240 nan 0.000 0.543 173 Y N -0.844 119.271 120.300 -0.308 0.000 2.587 173 Y HA 0.675 5.227 4.550 0.002 0.000 0.337 173 Y C 0.514 175.984 175.900 -0.717 0.000 1.065 173 Y CA -0.830 57.006 58.100 -0.440 0.000 1.126 173 Y CB 2.582 40.773 38.460 -0.449 0.000 1.279 173 Y HN 0.772 nan 8.280 nan 0.000 0.489 174 S N 2.196 117.790 115.700 -0.177 0.000 2.595 174 S HA 0.672 5.143 4.470 0.002 0.000 0.281 174 S C -1.432 173.229 174.600 0.102 0.000 1.117 174 S CA -0.873 57.307 58.200 -0.033 0.000 0.873 174 S CB 1.961 65.162 63.200 0.001 0.000 1.108 174 S HN 0.590 nan 8.310 nan 0.000 0.477 175 M N 2.190 121.890 119.600 0.168 0.000 2.378 175 M HA 0.485 4.966 4.480 0.002 0.000 0.289 175 M C -1.507 174.806 176.300 0.021 0.000 1.136 175 M CA -0.371 54.850 55.300 -0.131 0.000 0.917 175 M CB 2.125 34.432 32.600 -0.487 0.000 1.669 175 M HN 0.667 nan 8.290 nan 0.000 0.461 176 S N 2.100 117.809 115.700 0.016 0.000 2.454 176 S HA 0.618 5.090 4.470 0.002 0.000 0.306 176 S C -1.067 173.556 174.600 0.039 0.000 1.100 176 S CA -0.322 57.981 58.200 0.172 0.000 1.087 176 S CB 1.310 64.684 63.200 0.290 0.000 1.019 176 S HN 0.693 nan 8.310 nan 0.000 0.480 177 S N 3.239 118.990 115.700 0.083 0.000 2.519 177 S HA 0.664 5.135 4.470 0.002 0.000 0.309 177 S C -1.025 173.746 174.600 0.285 0.000 1.100 177 S CA -0.426 57.887 58.200 0.188 0.000 1.059 177 S CB 1.108 64.461 63.200 0.255 0.000 1.008 177 S HN 0.727 nan 8.310 nan 0.000 0.478 178 T N 5.229 119.871 114.554 0.146 0.000 2.815 178 T HA 0.405 4.756 4.350 0.002 0.000 0.289 178 T C -0.935 173.630 174.700 -0.225 0.000 1.000 178 T CA -0.403 61.685 62.100 -0.020 0.000 0.958 178 T CB 0.980 69.824 68.868 -0.039 0.000 0.944 178 T HN 0.526 nan 8.240 nan 0.000 0.442 179 L N 4.234 125.095 121.223 -0.604 0.000 2.257 179 L HA 0.541 4.882 4.340 0.002 0.000 0.290 179 L C -0.147 176.476 176.870 -0.412 0.000 1.044 179 L CA 0.268 54.662 54.840 -0.743 0.000 0.810 179 L CB 0.761 41.950 42.059 -1.450 0.000 1.193 179 L HN 0.536 nan 8.230 nan 0.000 0.425 180 T N 6.689 121.093 114.554 -0.251 0.000 2.758 180 T HA 0.609 4.961 4.350 0.002 0.000 0.285 180 T C -0.072 174.564 174.700 -0.107 0.000 0.981 180 T CA -0.261 61.742 62.100 -0.161 0.000 0.965 180 T CB 0.603 69.406 68.868 -0.109 0.000 0.927 180 T HN 0.457 nan 8.240 nan 0.000 0.448 181 L N 2.005 123.182 121.223 -0.076 0.000 2.271 181 L HA 0.662 5.003 4.340 0.002 0.000 0.265 181 L C 1.049 177.923 176.870 0.008 0.000 1.013 181 L CA -1.311 53.530 54.840 0.001 0.000 0.820 181 L CB 1.642 43.752 42.059 0.085 0.000 1.352 181 L HN 0.603 nan 8.230 nan 0.000 0.443 182 T N -3.295 111.285 114.554 0.043 0.000 2.849 182 T HA 0.132 4.483 4.350 0.002 0.000 0.284 182 T C 0.839 175.584 174.700 0.075 0.000 1.004 182 T CA -0.584 61.540 62.100 0.040 0.000 1.021 182 T CB 1.394 70.286 68.868 0.039 0.000 1.013 182 T HN 0.637 nan 8.240 nan 0.000 0.527 183 K N 0.504 120.940 120.400 0.059 0.000 2.063 183 K HA -0.188 4.133 4.320 0.002 0.000 0.208 183 K C 1.359 178.030 176.600 0.119 0.000 1.048 183 K CA 1.983 58.327 56.287 0.096 0.000 0.928 183 K CB -0.510 32.025 32.500 0.057 0.000 0.713 183 K HN 0.658 nan 8.250 nan 0.000 0.442 184 D N 0.897 121.338 120.400 0.069 0.000 2.123 184 D HA -0.156 4.485 4.640 0.002 0.000 0.196 184 D C 1.870 178.188 176.300 0.031 0.000 0.992 184 D CA 1.110 55.133 54.000 0.039 0.000 0.833 184 D CB -0.121 40.691 40.800 0.020 0.000 0.954 184 D HN 0.397 nan 8.370 nan 0.000 0.455 185 E N -0.538 119.707 120.200 0.075 0.000 2.058 185 E HA -0.211 4.140 4.350 0.002 0.000 0.194 185 E C 2.032 178.743 176.600 0.185 0.000 0.997 185 E CA 0.751 57.219 56.400 0.113 0.000 0.801 185 E CB -0.160 29.652 29.700 0.188 0.000 0.746 185 E HN 0.326 nan 8.360 nan 0.000 0.450 186 Y N 1.847 122.221 120.300 0.122 0.000 2.200 186 Y HA -0.155 4.396 4.550 0.002 0.000 0.290 186 Y C 1.740 177.737 175.900 0.162 0.000 1.137 186 Y CA 1.541 59.749 58.100 0.180 0.000 1.163 186 Y CB 0.105 38.584 38.460 0.033 0.000 0.988 186 Y HN -0.011 nan 8.280 nan 0.000 0.518 187 E N -0.160 120.023 120.200 -0.029 0.000 2.347 187 E HA -0.152 4.199 4.350 0.002 0.000 0.196 187 E C 2.119 178.630 176.600 -0.149 0.000 1.008 187 E CA 0.487 56.817 56.400 -0.117 0.000 0.852 187 E CB -0.093 29.602 29.700 -0.007 0.000 0.783 187 E HN 0.485 nan 8.360 nan 0.000 0.505 188 R N 0.578 120.954 120.500 -0.207 0.000 2.062 188 R HA -0.048 4.294 4.340 0.002 0.000 0.226 188 R C 0.876 176.953 176.300 -0.371 0.000 1.125 188 R CA 0.791 56.684 56.100 -0.345 0.000 0.966 188 R CB 0.209 30.178 30.300 -0.551 0.000 0.861 188 R HN 0.137 nan 8.270 nan 0.000 0.433 189 H N -0.846 118.191 119.070 -0.055 0.000 2.495 189 H HA 0.080 4.638 4.556 0.002 0.000 0.350 189 H C 0.098 175.342 175.328 -0.139 0.000 1.202 189 H CA -0.212 55.755 56.048 -0.136 0.000 1.322 189 H CB 1.643 31.260 29.762 -0.241 0.000 1.544 189 H HN 0.146 nan 8.280 nan 0.000 0.565 190 N N -0.206 118.453 118.700 -0.069 0.000 2.591 190 N HA -0.041 4.700 4.740 0.002 0.000 0.200 190 N C -0.497 174.955 175.510 -0.097 0.000 1.040 190 N CA 0.233 53.257 53.050 -0.044 0.000 0.911 190 N CB 0.653 39.117 38.487 -0.037 0.000 1.259 190 N HN 0.321 nan 8.380 nan 0.000 0.438 191 S N 0.006 115.538 115.700 -0.281 0.000 2.442 191 S HA 0.416 4.887 4.470 0.002 0.000 0.297 191 S C -1.415 172.845 174.600 -0.567 0.000 1.131 191 S CA -0.399 57.622 58.200 -0.298 0.000 1.092 191 S CB 0.761 63.847 63.200 -0.190 0.000 0.998 191 S HN 0.212 nan 8.310 nan 0.000 0.478 192 Y N 0.936 120.967 120.300 -0.450 0.000 2.376 192 Y HA 0.554 5.105 4.550 0.002 0.000 0.340 192 Y C 0.469 176.234 175.900 -0.225 0.000 0.965 192 Y CA -0.626 57.275 58.100 -0.332 0.000 1.078 192 Y CB 2.212 40.363 38.460 -0.515 0.000 1.193 192 Y HN 0.482 nan 8.280 nan 0.000 0.452 193 T N 2.610 117.219 114.554 0.092 0.000 2.971 193 T HA 0.432 4.783 4.350 0.002 0.000 0.304 193 T C -1.073 173.531 174.700 -0.161 0.000 1.038 193 T CA -0.753 61.330 62.100 -0.028 0.000 1.007 193 T CB 0.445 69.270 68.868 -0.072 0.000 1.055 193 T HN 0.777 nan 8.240 nan 0.000 0.451 194 c N 2.207 120.554 118.600 -0.421 0.000 2.382 194 c HA 0.838 5.409 4.570 0.002 0.000 0.327 194 c C -0.302 173.530 174.090 -0.430 0.000 1.250 194 c CA -0.841 55.009 56.329 -0.798 0.000 1.707 194 c CB 0.261 42.003 42.510 -1.280 0.000 2.272 194 c HN 0.898 nan 8.230 nan 0.000 0.506 195 E N 1.777 121.748 120.200 -0.382 0.000 2.185 195 E HA 0.577 4.929 4.350 0.002 0.000 0.261 195 E C -0.649 175.824 176.600 -0.212 0.000 0.879 195 E CA -0.288 55.976 56.400 -0.227 0.000 0.756 195 E CB 2.095 31.701 29.700 -0.157 0.000 1.152 195 E HN 0.959 nan 8.360 nan 0.000 0.416 196 A N 2.802 125.517 122.820 -0.176 0.000 2.276 196 A HA 0.485 4.806 4.320 0.002 0.000 0.316 196 A C -0.166 177.360 177.584 -0.097 0.000 1.229 196 A CA -0.456 51.485 52.037 -0.160 0.000 0.851 196 A CB 0.860 19.743 19.000 -0.195 0.000 1.165 196 A HN 0.460 nan 8.150 nan 0.000 0.513 197 T N 2.482 116.996 114.554 -0.067 0.000 2.758 197 T HA 0.551 4.902 4.350 0.002 0.000 0.285 197 T C -0.684 174.028 174.700 0.019 0.000 0.981 197 T CA 0.192 62.277 62.100 -0.025 0.000 0.965 197 T CB 0.282 69.134 68.868 -0.026 0.000 0.927 197 T HN 0.799 nan 8.240 nan 0.000 0.448 198 H N 0.835 119.853 119.070 -0.087 0.000 2.980 198 H HA 0.392 4.950 4.556 0.002 0.000 0.367 198 H C 0.939 176.248 175.328 -0.031 0.000 1.206 198 H CA -0.849 55.150 56.048 -0.081 0.000 1.126 198 H CB 1.626 31.308 29.762 -0.133 0.000 1.838 198 H HN 0.455 nan 8.280 nan 0.000 0.552 199 K N 0.414 120.496 120.400 -0.530 0.000 2.160 199 K HA -0.149 4.172 4.320 0.002 0.000 0.206 199 K C 1.102 177.657 176.600 -0.076 0.000 1.047 199 K CA 2.099 58.218 56.287 -0.281 0.000 0.930 199 K CB -0.168 32.126 32.500 -0.345 0.000 0.720 199 K HN 0.757 nan 8.250 nan 0.000 0.450 200 T N -2.205 112.395 114.554 0.075 0.000 3.051 200 T HA -0.011 4.341 4.350 0.002 0.000 0.269 200 T C 0.806 175.564 174.700 0.097 0.000 1.127 200 T CA 0.390 62.586 62.100 0.160 0.000 1.107 200 T CB 0.099 69.141 68.868 0.289 0.000 0.898 200 T HN 0.064 nan 8.240 nan 0.000 0.517 201 S N 0.377 116.120 115.700 0.070 0.000 2.548 201 S HA 0.453 4.924 4.470 0.002 0.000 0.276 201 S C 0.966 175.575 174.600 0.015 0.000 1.129 201 S CA -0.232 57.992 58.200 0.039 0.000 0.931 201 S CB 1.760 64.982 63.200 0.037 0.000 1.068 201 S HN 0.389 nan 8.310 nan 0.000 0.480 202 T N 0.748 115.307 114.554 0.008 0.000 3.085 202 T HA 0.201 4.552 4.350 0.002 0.000 0.263 202 T C 0.659 175.355 174.700 -0.005 0.000 1.127 202 T CA 0.327 62.426 62.100 -0.001 0.000 1.103 202 T CB -0.104 68.763 68.868 -0.001 0.000 0.921 202 T HN 0.313 nan 8.240 nan 0.000 0.510 203 S N 2.101 117.799 115.700 -0.004 0.000 2.607 203 S HA 0.609 5.080 4.470 0.002 0.000 0.303 203 S C -2.764 171.827 174.600 -0.016 0.000 1.086 203 S CA -1.340 56.853 58.200 -0.011 0.000 0.995 203 S CB 1.635 64.828 63.200 -0.011 0.000 1.084 203 S HN 0.135 nan 8.310 nan 0.000 0.507 204 P HA 0.229 nan 4.420 nan 0.000 0.268 204 P C -0.994 176.280 177.300 -0.044 0.000 1.205 204 P CA -0.021 63.054 63.100 -0.042 0.000 0.771 204 P CB 0.163 31.830 31.700 -0.055 0.000 0.858 205 I N 3.224 123.761 120.570 -0.055 0.000 2.297 205 I HA 0.230 4.402 4.170 0.002 0.000 0.291 205 I C 0.542 176.608 176.117 -0.084 0.000 1.033 205 I CA -0.607 60.659 61.300 -0.057 0.000 1.253 205 I CB 0.725 38.693 38.000 -0.054 0.000 1.396 205 I HN 0.119 nan 8.210 nan 0.000 0.476 206 V N 3.750 123.620 119.914 -0.074 0.000 2.919 206 V HA 0.793 4.915 4.120 0.002 0.000 0.316 206 V C -0.671 175.377 176.094 -0.078 0.000 1.077 206 V CA -0.667 61.577 62.300 -0.093 0.000 0.977 206 V CB 2.166 33.941 31.823 -0.081 0.000 1.039 206 V HN 0.641 nan 8.190 nan 0.000 0.441 207 K N 1.602 121.947 120.400 -0.092 0.000 2.535 207 K HA 0.799 5.120 4.320 0.002 0.000 0.251 207 K C -0.919 175.665 176.600 -0.027 0.000 0.942 207 K CA 0.290 56.545 56.287 -0.054 0.000 0.798 207 K CB 2.293 34.755 32.500 -0.063 0.000 1.267 207 K HN 1.382 nan 8.250 nan 0.000 0.434 208 S N 1.341 117.058 115.700 0.027 0.000 2.638 208 S HA 0.881 5.352 4.470 0.002 0.000 0.274 208 S C -1.155 173.551 174.600 0.177 0.000 1.157 208 S CA -0.985 57.245 58.200 0.050 0.000 0.826 208 S CB 1.095 64.275 63.200 -0.033 0.000 1.139 208 S HN 0.545 nan 8.310 nan 0.000 0.474 209 F N -1.211 118.798 119.950 0.098 0.000 2.645 209 F HA 0.727 5.255 4.527 0.002 0.000 0.310 209 F C -1.461 174.427 175.800 0.147 0.000 1.102 209 F CA -1.066 56.991 58.000 0.095 0.000 0.952 209 F CB 1.056 40.106 39.000 0.083 0.000 1.326 209 F HN 0.464 nan 8.300 nan 0.000 0.456 210 N N 2.034 120.897 118.700 0.272 0.000 2.419 210 N HA 0.269 5.010 4.740 0.002 0.000 0.277 210 N C 0.633 176.365 175.510 0.370 0.000 1.006 210 N CA -0.623 52.544 53.050 0.194 0.000 0.923 210 N CB 2.287 40.837 38.487 0.106 0.000 1.140 210 N HN 0.869 nan 8.380 nan 0.000 0.488 211 R N 1.838 122.545 120.500 0.344 0.000 2.120 211 R HA -0.036 4.306 4.340 0.002 0.000 0.234 211 R C 0.025 176.425 176.300 0.166 0.000 1.123 211 R CA 1.115 57.402 56.100 0.312 0.000 0.975 211 R CB 0.199 30.563 30.300 0.108 0.000 0.866 211 R HN 0.513 nan 8.270 nan 0.000 0.446 212 N N 0.000 118.768 118.700 0.113 0.000 1.763 212 N HA 0.000 4.741 4.740 0.002 0.000 0.220 212 N CA 0.000 53.091 53.050 0.068 0.000 0.885 212 N CB 0.000 38.509 38.487 0.037 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667