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 1mex_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSQKF MSTSLGNRVS VTcKASQNVG TNVAWFQQKP GQSPKTLIYS DATA SEQUENCE ASYRYSGVPD RFTGSGSGTD FTLTINNVQS EDLAEYFcQQ YNSYPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTGGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.316 176.300 0.026 0.000 2.045 1 D CA 0.000 54.019 54.000 0.032 0.000 0.868 1 D CB 0.000 40.824 40.800 0.039 0.000 0.688 2 I N 0.865 121.448 120.570 0.022 0.000 2.441 2 I HA 0.217 4.389 4.170 0.004 0.000 0.287 2 I C 0.168 176.294 176.117 0.015 0.000 1.049 2 I CA -0.606 60.700 61.300 0.010 0.000 1.381 2 I CB 0.897 38.891 38.000 -0.011 0.000 1.409 2 I HN -0.013 nan 8.210 nan 0.000 0.523 3 V N 7.425 127.351 119.914 0.019 0.000 2.383 3 V HA 0.295 4.417 4.120 0.004 0.000 0.275 3 V C 0.330 176.438 176.094 0.023 0.000 1.036 3 V CA -0.540 61.777 62.300 0.029 0.000 0.889 3 V CB 1.274 33.118 31.823 0.034 0.000 0.985 3 V HN 0.562 nan 8.190 nan 0.000 0.459 4 M N 4.034 123.648 119.600 0.023 0.000 2.088 4 M HA 0.388 4.870 4.480 0.004 0.000 0.346 4 M C -0.097 176.232 176.300 0.047 0.000 1.111 4 M CA -0.076 55.232 55.300 0.013 0.000 1.017 4 M CB 0.966 33.545 32.600 -0.035 0.000 1.568 4 M HN 0.520 nan 8.290 nan 0.000 0.445 5 T N 3.827 118.416 114.554 0.058 0.000 2.770 5 T HA 0.431 4.783 4.350 0.004 0.000 0.283 5 T C 0.001 174.753 174.700 0.087 0.000 0.988 5 T CA -0.556 61.585 62.100 0.069 0.000 0.957 5 T CB 1.079 69.984 68.868 0.062 0.000 0.930 5 T HN 0.477 nan 8.240 nan 0.000 0.443 6 Q N 1.802 121.656 119.800 0.089 0.000 2.431 6 Q HA 0.262 4.605 4.340 0.004 0.000 0.249 6 Q C 1.031 177.076 176.000 0.074 0.000 1.025 6 Q CA -0.490 55.376 55.803 0.106 0.000 0.835 6 Q CB 1.060 29.866 28.738 0.113 0.000 1.207 6 Q HN 0.854 nan 8.270 nan 0.000 0.490 7 S N 1.763 117.509 115.700 0.075 0.000 2.481 7 S HA -0.044 4.428 4.470 0.004 0.000 0.231 7 S C 0.603 175.234 174.600 0.052 0.000 0.996 7 S CA 0.406 58.641 58.200 0.058 0.000 0.942 7 S CB 0.303 63.537 63.200 0.057 0.000 0.768 7 S HN 0.439 nan 8.310 nan 0.000 0.520 8 Q N 1.218 121.051 119.800 0.055 0.000 2.340 8 Q HA 0.399 4.741 4.340 0.004 0.000 0.259 8 Q C 0.261 176.262 176.000 0.002 0.000 0.964 8 Q CA -0.444 55.390 55.803 0.051 0.000 0.900 8 Q CB 1.623 30.401 28.738 0.066 0.000 1.228 8 Q HN 0.183 nan 8.270 nan 0.000 0.449 9 K N 1.320 121.705 120.400 -0.025 0.000 2.217 9 K HA 0.101 4.423 4.320 0.004 0.000 0.202 9 K C 0.184 176.486 176.600 -0.497 0.000 1.051 9 K CA 0.882 57.025 56.287 -0.239 0.000 0.952 9 K CB 0.278 32.637 32.500 -0.235 0.000 0.736 9 K HN 0.364 nan 8.250 nan 0.000 0.453 10 F N -0.392 119.579 119.950 0.035 0.000 2.588 10 F HA 0.439 4.968 4.527 0.005 0.000 0.314 10 F C -0.040 175.786 175.800 0.044 0.000 1.069 10 F CA -1.078 56.949 58.000 0.044 0.000 0.931 10 F CB 1.607 40.631 39.000 0.039 0.000 1.260 10 F HN -0.323 nan 8.300 nan 0.000 0.465 11 M N 2.052 121.801 119.600 0.248 0.000 2.267 11 M HA 0.289 4.771 4.480 0.004 0.000 0.289 11 M C -0.796 175.592 176.300 0.147 0.000 1.043 11 M CA -0.470 54.920 55.300 0.150 0.000 0.928 11 M CB 1.963 34.608 32.600 0.075 0.000 1.613 11 M HN 0.536 nan 8.290 nan 0.000 0.450 12 S N 1.445 117.214 115.700 0.114 0.000 2.509 12 S HA 0.807 5.279 4.470 0.004 0.000 0.297 12 S C -0.644 173.998 174.600 0.069 0.000 1.118 12 S CA -0.165 58.101 58.200 0.110 0.000 1.074 12 S CB 1.167 64.433 63.200 0.110 0.000 1.038 12 S HN 0.805 nan 8.310 nan 0.000 0.498 13 T N 2.494 117.086 114.554 0.062 0.000 2.932 13 T HA 0.506 4.859 4.350 0.004 0.000 0.318 13 T C -0.951 173.761 174.700 0.021 0.000 1.265 13 T CA -0.501 61.615 62.100 0.026 0.000 1.036 13 T CB 1.370 70.236 68.868 -0.003 0.000 1.209 13 T HN 0.554 nan 8.240 nan 0.000 0.484 14 S N 2.984 118.685 115.700 0.002 0.000 2.580 14 S HA 0.493 4.965 4.470 0.004 0.000 0.274 14 S C 0.302 174.889 174.600 -0.023 0.000 1.329 14 S CA -0.709 57.484 58.200 -0.013 0.000 1.036 14 S CB 0.228 63.418 63.200 -0.016 0.000 0.919 14 S HN 0.578 nan 8.310 nan 0.000 0.515 15 L N 2.090 123.297 121.223 -0.027 0.000 2.514 15 L HA 0.256 4.599 4.340 0.004 0.000 0.280 15 L C 1.599 178.448 176.870 -0.034 0.000 1.223 15 L CA 0.499 55.321 54.840 -0.030 0.000 0.864 15 L CB -0.404 41.639 42.059 -0.027 0.000 1.118 15 L HN 1.063 nan 8.230 nan 0.000 0.494 16 G N 2.116 110.891 108.800 -0.041 0.000 2.199 16 G HA2 -0.259 3.703 3.960 0.004 0.000 0.254 16 G HA3 -0.259 3.703 3.960 0.004 0.000 0.254 16 G C 0.245 175.116 174.900 -0.049 0.000 0.982 16 G CA 0.149 45.224 45.100 -0.043 0.000 0.632 16 G HN 0.721 nan 8.290 nan 0.000 0.529 17 N N -0.607 118.062 118.700 -0.051 0.000 2.491 17 N HA 0.562 5.304 4.740 0.004 0.000 0.279 17 N C 0.062 175.525 175.510 -0.079 0.000 1.236 17 N CA -0.813 52.204 53.050 -0.055 0.000 0.982 17 N CB 0.769 39.232 38.487 -0.040 0.000 1.194 17 N HN 0.260 nan 8.380 nan 0.000 0.582 18 R N 0.948 121.400 120.500 -0.080 0.000 2.407 18 R HA 0.529 4.871 4.340 0.004 0.000 0.303 18 R C -1.524 174.715 176.300 -0.102 0.000 0.981 18 R CA -0.417 55.620 56.100 -0.105 0.000 0.905 18 R CB 1.112 31.356 30.300 -0.093 0.000 1.099 18 R HN 0.297 nan 8.270 nan 0.000 0.459 19 V N 2.720 122.552 119.914 -0.137 0.000 2.876 19 V HA 0.570 4.693 4.120 0.004 0.000 0.312 19 V C -1.257 174.737 176.094 -0.167 0.000 1.085 19 V CA -0.383 61.840 62.300 -0.128 0.000 0.945 19 V CB 2.726 34.477 31.823 -0.121 0.000 1.017 19 V HN 0.929 nan 8.190 nan 0.000 0.428 20 S N 3.424 119.042 115.700 -0.137 0.000 2.521 20 S HA 0.761 5.234 4.470 0.004 0.000 0.295 20 S C -1.025 173.495 174.600 -0.135 0.000 1.098 20 S CA -0.503 57.602 58.200 -0.159 0.000 0.999 20 S CB 1.893 65.025 63.200 -0.113 0.000 1.034 20 S HN 0.644 nan 8.310 nan 0.000 0.483 21 V N 3.036 122.833 119.914 -0.194 0.000 2.495 21 V HA 0.614 4.737 4.120 0.004 0.000 0.298 21 V C 0.369 176.479 176.094 0.027 0.000 1.031 21 V CA -0.715 61.530 62.300 -0.093 0.000 0.871 21 V CB 1.776 33.512 31.823 -0.146 0.000 0.988 21 V HN 1.028 nan 8.190 nan 0.000 0.432 22 T N 0.802 115.454 114.554 0.163 0.000 2.943 22 T HA 0.683 5.035 4.350 0.004 0.000 0.284 22 T C -0.509 174.423 174.700 0.386 0.000 1.015 22 T CA -0.728 61.529 62.100 0.263 0.000 1.042 22 T CB 1.693 70.649 68.868 0.146 0.000 1.055 22 T HN 0.825 nan 8.240 nan 0.000 0.500 23 c N 2.573 121.416 118.600 0.405 0.000 2.701 23 c HA 0.752 5.324 4.570 0.004 0.000 0.336 23 c C -1.629 172.625 174.090 0.273 0.000 1.123 23 c CA -0.742 55.760 56.329 0.288 0.000 1.326 23 c CB 0.943 43.540 42.510 0.145 0.000 1.833 23 c HN 0.957 nan 8.230 nan 0.000 0.473 24 K N 3.825 124.334 120.400 0.182 0.000 2.270 24 K HA 0.754 5.076 4.320 0.004 0.000 0.255 24 K C -0.253 176.433 176.600 0.144 0.000 0.936 24 K CA -0.155 56.231 56.287 0.164 0.000 0.809 24 K CB 1.884 34.441 32.500 0.096 0.000 1.131 24 K HN 0.899 nan 8.250 nan 0.000 0.427 25 A N 1.065 123.993 122.820 0.180 0.000 2.306 25 A HA 0.344 4.666 4.320 0.004 0.000 0.314 25 A C 1.049 178.674 177.584 0.069 0.000 1.164 25 A CA -0.284 51.817 52.037 0.107 0.000 0.822 25 A CB 0.483 19.568 19.000 0.142 0.000 1.130 25 A HN 0.749 nan 8.150 nan 0.000 0.496 26 S N 0.859 116.583 115.700 0.041 0.000 2.481 26 S HA 0.034 4.507 4.470 0.004 0.000 0.231 26 S C 0.585 175.200 174.600 0.025 0.000 0.996 26 S CA 0.898 59.117 58.200 0.031 0.000 0.942 26 S CB -0.439 62.777 63.200 0.026 0.000 0.768 26 S HN 0.926 nan 8.310 nan 0.000 0.520 27 Q N 0.076 119.891 119.800 0.025 0.000 2.590 27 Q HA 0.433 4.776 4.340 0.004 0.000 0.295 27 Q C -1.314 174.700 176.000 0.024 0.000 0.973 27 Q CA -1.184 54.630 55.803 0.018 0.000 0.768 27 Q CB 0.260 29.003 28.738 0.009 0.000 1.479 27 Q HN 0.072 nan 8.270 nan 0.000 0.419 28 N N -0.009 118.700 118.700 0.016 0.000 2.412 28 N HA 0.040 4.782 4.740 0.004 0.000 0.258 28 N C 0.185 175.699 175.510 0.006 0.000 1.236 28 N CA 0.551 53.614 53.050 0.022 0.000 0.882 28 N CB 1.053 39.544 38.487 0.005 0.000 1.066 28 N HN 0.596 nan 8.380 nan 0.000 0.465 29 V N 0.990 120.919 119.914 0.025 0.000 3.252 29 V HA 0.551 4.673 4.120 0.004 0.000 0.320 29 V C 1.215 177.263 176.094 -0.077 0.000 1.459 29 V CA 0.199 62.458 62.300 -0.069 0.000 1.095 29 V CB -0.585 31.140 31.823 -0.164 0.000 0.997 29 V HN 0.909 nan 8.190 nan 0.000 0.469 30 G N 2.486 111.291 108.800 0.008 0.000 2.574 30 G HA2 -0.355 3.607 3.960 0.004 0.000 0.286 30 G HA3 -0.355 3.607 3.960 0.004 0.000 0.286 30 G C 0.758 175.688 174.900 0.050 0.000 1.212 30 G CA 1.269 46.367 45.100 -0.003 0.000 0.979 30 G HN 1.553 nan 8.290 nan 0.000 0.557 31 T N -2.130 112.397 114.554 -0.044 0.000 3.176 31 T HA 0.338 4.690 4.350 0.004 0.000 0.263 31 T C 0.607 175.150 174.700 -0.263 0.000 1.021 31 T CA 0.706 62.773 62.100 -0.054 0.000 0.905 31 T CB -0.259 68.561 68.868 -0.082 0.000 1.057 31 T HN 0.538 nan 8.240 nan 0.000 0.558 32 N N 1.368 119.802 118.700 -0.444 0.000 3.245 32 N HA 0.409 5.152 4.740 0.004 0.000 0.296 32 N C -1.206 173.579 175.510 -1.208 0.000 1.254 32 N CA -0.289 52.171 53.050 -0.984 0.000 1.190 32 N CB 0.560 38.419 38.487 -1.046 0.000 1.460 32 N HN 0.194 nan 8.380 nan 0.000 0.538 33 V N 0.905 120.387 119.914 -0.721 0.000 2.656 33 V HA 0.765 4.888 4.120 0.004 0.000 0.307 33 V C -0.268 175.706 176.094 -0.201 0.000 1.051 33 V CA -0.859 61.077 62.300 -0.607 0.000 0.893 33 V CB 1.692 32.866 31.823 -1.082 0.000 0.999 33 V HN 0.352 nan 8.190 nan 0.000 0.426 34 A N 3.591 126.307 122.820 -0.174 0.000 2.354 34 A HA 0.948 5.271 4.320 0.004 0.000 0.321 34 A C -1.836 175.477 177.584 -0.451 0.000 1.125 34 A CA -0.580 51.339 52.037 -0.198 0.000 0.799 34 A CB 1.260 20.128 19.000 -0.219 0.000 1.293 34 A HN 0.790 nan 8.150 nan 0.000 0.452 35 W N -0.166 120.915 121.300 -0.365 0.000 2.736 35 W HA 0.706 5.370 4.660 0.006 0.000 0.335 35 W C -1.226 174.975 176.519 -0.530 0.000 1.059 35 W CA -0.114 57.098 57.345 -0.223 0.000 1.226 35 W CB 1.776 31.232 29.460 -0.007 0.000 1.416 35 W HN 0.499 nan 8.180 nan 0.000 0.505 36 F N 1.192 121.422 119.950 0.467 0.000 2.576 36 F HA 0.400 4.929 4.527 0.004 0.000 0.313 36 F C 0.018 175.994 175.800 0.294 0.000 1.078 36 F CA -1.274 56.907 58.000 0.302 0.000 0.921 36 F CB 2.033 41.183 39.000 0.250 0.000 1.232 36 F HN 0.162 nan 8.300 nan 0.000 0.459 37 Q N 2.336 122.301 119.800 0.274 0.000 2.282 37 Q HA 0.481 4.824 4.340 0.004 0.000 0.260 37 Q C -1.470 174.536 176.000 0.012 0.000 0.964 37 Q CA -0.657 55.111 55.803 -0.059 0.000 0.880 37 Q CB 2.105 30.780 28.738 -0.105 0.000 1.286 37 Q HN 0.790 nan 8.270 nan 0.000 0.445 38 Q N 2.959 122.726 119.800 -0.055 0.000 2.289 38 Q HA 0.386 4.729 4.340 0.004 0.000 0.270 38 Q C -1.683 174.307 176.000 -0.017 0.000 1.038 38 Q CA -0.587 55.231 55.803 0.026 0.000 0.812 38 Q CB 1.838 30.666 28.738 0.150 0.000 1.300 38 Q HN 0.546 nan 8.270 nan 0.000 0.427 39 K N 3.126 123.522 120.400 -0.008 0.000 2.166 39 K HA 0.546 4.868 4.320 0.004 0.000 0.245 39 K C -2.576 174.032 176.600 0.013 0.000 0.967 39 K CA -2.050 54.237 56.287 0.001 0.000 0.863 39 K CB 1.332 33.834 32.500 0.003 0.000 1.107 39 K HN 0.385 nan 8.250 nan 0.000 0.436 40 P HA -0.054 nan 4.420 nan 0.000 0.264 40 P C 0.416 177.723 177.300 0.012 0.000 1.193 40 P CA 1.032 64.147 63.100 0.025 0.000 0.763 40 P CB 0.409 32.129 31.700 0.034 0.000 0.810 41 G N 1.753 110.556 108.800 0.006 0.000 2.189 41 G HA2 -0.264 3.698 3.960 0.004 0.000 0.267 41 G HA3 -0.264 3.698 3.960 0.004 0.000 0.267 41 G C 0.059 174.950 174.900 -0.015 0.000 0.975 41 G CA -0.092 45.005 45.100 -0.005 0.000 0.644 41 G HN 0.581 nan 8.290 nan 0.000 0.537 42 Q N 0.151 119.942 119.800 -0.016 0.000 2.297 42 Q HA 0.623 4.965 4.340 0.004 0.000 0.268 42 Q C 0.617 176.592 176.000 -0.043 0.000 1.045 42 Q CA -0.159 55.630 55.803 -0.024 0.000 0.861 42 Q CB 1.682 30.411 28.738 -0.014 0.000 1.344 42 Q HN 0.573 nan 8.270 nan 0.000 0.452 43 S N 0.671 116.339 115.700 -0.052 0.000 2.584 43 S HA 0.329 4.802 4.470 0.004 0.000 0.270 43 S C -2.339 172.220 174.600 -0.069 0.000 1.346 43 S CA -1.058 57.093 58.200 -0.081 0.000 1.018 43 S CB 0.095 63.248 63.200 -0.078 0.000 0.899 43 S HN 0.267 nan 8.310 nan 0.000 0.542 44 P HA 0.306 nan 4.420 nan 0.000 0.270 44 P C -0.852 176.467 177.300 0.031 0.000 1.223 44 P CA -0.380 62.696 63.100 -0.041 0.000 0.785 44 P CB 0.316 31.897 31.700 -0.199 0.000 0.923 45 K N 0.503 120.980 120.400 0.128 0.000 2.426 45 K HA 0.368 4.691 4.320 0.004 0.000 0.254 45 K C -0.613 176.093 176.600 0.177 0.000 0.936 45 K CA -0.561 55.783 56.287 0.095 0.000 0.801 45 K CB 1.386 33.896 32.500 0.017 0.000 1.139 45 K HN 0.313 nan 8.250 nan 0.000 0.424 46 T N 3.703 118.284 114.554 0.044 0.000 2.853 46 T HA 0.104 4.456 4.350 0.004 0.000 0.298 46 T C 1.292 175.901 174.700 -0.151 0.000 0.978 46 T CA 0.086 62.087 62.100 -0.166 0.000 1.152 46 T CB 0.365 68.979 68.868 -0.423 0.000 0.914 46 T HN 0.416 nan 8.240 nan 0.000 0.539 47 L N 2.643 123.794 121.223 -0.121 0.000 2.433 47 L HA 0.396 4.738 4.340 0.004 0.000 0.200 47 L C 0.321 177.249 176.870 0.097 0.000 1.059 47 L CA 0.317 55.125 54.840 -0.054 0.000 0.835 47 L CB 0.220 42.224 42.059 -0.093 0.000 1.076 47 L HN 0.467 nan 8.230 nan 0.000 0.481 48 I N -0.515 120.124 120.570 0.116 0.000 2.686 48 I HA 0.312 4.484 4.170 0.004 0.000 0.295 48 I C -1.088 175.147 176.117 0.196 0.000 1.114 48 I CA -0.669 60.742 61.300 0.185 0.000 1.038 48 I CB 1.915 40.059 38.000 0.240 0.000 1.238 48 I HN 0.033 nan 8.210 nan 0.000 0.420 49 Y N 1.036 121.402 120.300 0.110 0.000 2.638 49 Y HA 0.593 5.145 4.550 0.003 0.000 0.339 49 Y C 0.677 176.587 175.900 0.017 0.000 1.084 49 Y CA -1.369 56.775 58.100 0.073 0.000 1.068 49 Y CB 1.349 39.857 38.460 0.080 0.000 1.294 49 Y HN 0.539 nan 8.280 nan 0.000 0.480 50 S N 0.379 116.102 115.700 0.037 0.000 3.581 50 S HA -0.143 4.330 4.470 0.004 0.000 0.354 50 S C 1.022 175.376 174.600 -0.410 0.000 1.059 50 S CA 1.597 59.629 58.200 -0.279 0.000 1.060 50 S CB -1.806 61.044 63.200 -0.582 0.000 0.908 50 S HN 2.197 nan 8.310 nan 0.000 0.475 51 A N -1.212 121.503 122.820 -0.174 0.000 3.925 51 A HA -0.349 3.973 4.320 0.004 0.000 0.247 51 A C 1.593 179.200 177.584 0.038 0.000 0.630 51 A CA 2.503 54.544 52.037 0.006 0.000 1.174 51 A CB -2.279 16.796 19.000 0.125 0.000 1.222 51 A HN 2.079 nan 8.150 nan 0.000 0.676 52 S N -2.681 112.931 115.700 -0.147 0.000 2.817 52 S HA 0.468 4.940 4.470 0.004 0.000 0.262 52 S C 0.029 174.691 174.600 0.104 0.000 1.051 52 S CA 0.047 58.243 58.200 -0.007 0.000 1.185 52 S CB -0.078 63.147 63.200 0.042 0.000 1.152 52 S HN 0.745 nan 8.310 nan 0.000 0.653 53 Y N 2.025 122.164 120.300 -0.269 0.000 2.320 53 Y HA 0.501 5.054 4.550 0.005 0.000 0.334 53 Y C 0.830 176.559 175.900 -0.285 0.000 1.055 53 Y CA -1.314 56.539 58.100 -0.413 0.000 1.143 53 Y CB 0.883 38.790 38.460 -0.922 0.000 1.193 53 Y HN -0.073 nan 8.280 nan 0.000 0.477 54 R N 2.547 123.103 120.500 0.092 0.000 2.340 54 R HA 0.087 4.430 4.340 0.004 0.000 0.300 54 R C -0.773 175.701 176.300 0.290 0.000 1.069 54 R CA -0.532 55.670 56.100 0.170 0.000 0.984 54 R CB 0.646 31.026 30.300 0.133 0.000 1.003 54 R HN 0.622 nan 8.270 nan 0.000 0.459 55 Y N 1.767 122.223 120.300 0.259 0.000 2.480 55 Y HA -0.063 4.490 4.550 0.004 0.000 0.338 55 Y C 0.119 176.098 175.900 0.131 0.000 1.220 55 Y CA 0.454 58.701 58.100 0.246 0.000 1.430 55 Y CB 0.785 39.330 38.460 0.140 0.000 1.311 55 Y HN 0.560 nan 8.280 nan 0.000 0.575 56 S N 3.709 119.078 115.700 -0.553 0.000 2.546 56 S HA 0.299 4.771 4.470 0.004 0.000 0.290 56 S C 1.027 175.628 174.600 0.001 0.000 1.290 56 S CA 0.599 58.653 58.200 -0.243 0.000 1.069 56 S CB 0.184 63.189 63.200 -0.325 0.000 0.846 56 S HN 1.296 nan 8.310 nan 0.000 0.495 57 G N 1.594 110.417 108.800 0.040 0.000 2.195 57 G HA2 -0.255 3.707 3.960 0.004 0.000 0.246 57 G HA3 -0.255 3.707 3.960 0.004 0.000 0.246 57 G C 0.134 175.094 174.900 0.101 0.000 0.984 57 G CA -0.068 45.079 45.100 0.078 0.000 0.633 57 G HN 0.739 nan 8.290 nan 0.000 0.525 58 V N 2.738 122.724 119.914 0.120 0.000 2.555 58 V HA 0.381 4.504 4.120 0.004 0.000 0.286 58 V C -1.129 175.051 176.094 0.144 0.000 1.044 58 V CA -1.002 61.352 62.300 0.090 0.000 1.026 58 V CB 1.104 32.958 31.823 0.052 0.000 0.981 58 V HN 0.167 nan 8.190 nan 0.000 0.480 59 P HA 0.058 nan 4.420 nan 0.000 0.267 59 P C 0.139 177.601 177.300 0.271 0.000 1.200 59 P CA -0.036 63.213 63.100 0.250 0.000 0.772 59 P CB 0.438 32.332 31.700 0.324 0.000 0.855 60 D N 1.448 121.939 120.400 0.151 0.000 2.378 60 D HA -0.070 4.572 4.640 0.004 0.000 0.222 60 D C 1.532 177.874 176.300 0.071 0.000 0.980 60 D CA 0.690 54.753 54.000 0.106 0.000 0.907 60 D CB -0.133 40.701 40.800 0.057 0.000 0.899 60 D HN 0.354 nan 8.370 nan 0.000 0.527 61 R N -0.399 120.130 120.500 0.048 0.000 2.237 61 R HA -0.016 4.327 4.340 0.004 0.000 0.219 61 R C 0.210 176.369 176.300 -0.234 0.000 1.080 61 R CA 0.387 56.416 56.100 -0.117 0.000 0.995 61 R CB -0.070 30.101 30.300 -0.215 0.000 0.875 61 R HN 0.143 nan 8.270 nan 0.000 0.462 62 F N 0.762 120.699 119.950 -0.020 0.000 2.408 62 F HA 0.209 4.738 4.527 0.004 0.000 0.344 62 F C 0.833 176.606 175.800 -0.044 0.000 1.112 62 F CA -0.443 57.530 58.000 -0.046 0.000 1.096 62 F CB 1.603 40.598 39.000 -0.009 0.000 1.129 62 F HN -0.130 nan 8.300 nan 0.000 0.486 63 T N -0.198 114.393 114.554 0.061 0.000 2.883 63 T HA 0.892 5.245 4.350 0.004 0.000 0.296 63 T C -0.498 174.180 174.700 -0.037 0.000 1.117 63 T CA -1.030 61.084 62.100 0.023 0.000 1.006 63 T CB 1.842 70.706 68.868 -0.008 0.000 1.191 63 T HN 0.828 nan 8.240 nan 0.000 0.508 64 G N 0.033 108.832 108.800 -0.001 0.000 2.612 64 G HA2 0.703 4.665 3.960 0.004 0.000 0.298 64 G HA3 0.703 4.665 3.960 0.004 0.000 0.298 64 G C -0.923 174.016 174.900 0.065 0.000 1.336 64 G CA -0.552 44.553 45.100 0.008 0.000 0.953 64 G HN 1.409 nan 8.290 nan 0.000 0.482 65 S N -0.912 114.857 115.700 0.114 0.000 2.607 65 S HA 0.959 5.431 4.470 0.004 0.000 0.273 65 S C -0.168 174.524 174.600 0.154 0.000 1.148 65 S CA 0.051 58.309 58.200 0.096 0.000 0.833 65 S CB 1.832 65.048 63.200 0.027 0.000 1.130 65 S HN 2.685 nan 8.310 nan 0.000 0.470 66 G N -0.055 108.768 108.800 0.039 0.000 2.428 66 G HA2 0.422 4.384 3.960 0.004 0.000 0.681 66 G HA3 0.422 4.384 3.960 0.004 0.000 0.681 66 G C -0.778 174.035 174.900 -0.145 0.000 1.340 66 G CA -0.180 44.804 45.100 -0.193 0.000 0.915 66 G HN 1.768 nan 8.290 nan 0.000 0.645 67 S N -0.593 114.880 115.700 -0.378 0.000 2.537 67 S HA 0.875 5.347 4.470 0.004 0.000 0.270 67 S C 0.967 175.430 174.600 -0.229 0.000 1.142 67 S CA 1.387 59.511 58.200 -0.126 0.000 0.870 67 S CB 1.120 64.294 63.200 -0.043 0.000 1.112 67 S HN 2.952 nan 8.310 nan 0.000 0.466 68 G N 2.730 111.536 108.800 0.010 0.000 4.269 68 G HA2 -0.314 3.648 3.960 0.004 0.000 0.290 68 G HA3 -0.314 3.648 3.960 0.004 0.000 0.290 68 G C 0.817 175.754 174.900 0.061 0.000 1.570 68 G CA 1.303 46.405 45.100 0.003 0.000 1.072 68 G HN 1.943 nan 8.290 nan 0.000 0.681 69 T N -2.067 112.410 114.554 -0.128 0.000 3.041 69 T HA 0.494 4.846 4.350 0.004 0.000 0.276 69 T C -0.134 174.479 174.700 -0.144 0.000 0.948 69 T CA 1.062 63.163 62.100 0.001 0.000 0.885 69 T CB 0.907 69.776 68.868 0.003 0.000 1.175 69 T HN 0.483 nan 8.240 nan 0.000 0.529 70 D N 0.673 120.709 120.400 -0.607 0.000 2.549 70 D HA 0.630 5.272 4.640 0.004 0.000 0.251 70 D C -1.431 174.382 176.300 -0.812 0.000 1.153 70 D CA -0.298 53.440 54.000 -0.435 0.000 0.861 70 D CB 1.285 41.944 40.800 -0.234 0.000 1.207 70 D HN 0.210 nan 8.370 nan 0.000 0.543 71 F N 0.547 120.560 119.950 0.105 0.000 2.577 71 F HA 0.682 5.211 4.527 0.003 0.000 0.318 71 F C 0.191 176.171 175.800 0.301 0.000 1.065 71 F CA -0.715 57.405 58.000 0.200 0.000 0.929 71 F CB 2.494 41.626 39.000 0.221 0.000 1.237 71 F HN -0.002 nan 8.300 nan 0.000 0.468 72 T N 2.882 117.682 114.554 0.409 0.000 2.971 72 T HA 0.479 4.831 4.350 0.004 0.000 0.304 72 T C -1.617 172.986 174.700 -0.161 0.000 1.038 72 T CA -0.487 61.700 62.100 0.145 0.000 1.007 72 T CB 1.840 70.722 68.868 0.024 0.000 1.055 72 T HN 0.462 nan 8.240 nan 0.000 0.451 73 L N 3.063 123.863 121.223 -0.706 0.000 2.282 73 L HA 0.715 5.057 4.340 0.004 0.000 0.288 73 L C -0.426 176.147 176.870 -0.496 0.000 1.033 73 L CA 0.334 54.608 54.840 -0.944 0.000 0.807 73 L CB 1.211 42.231 42.059 -1.731 0.000 1.209 73 L HN 0.653 nan 8.230 nan 0.000 0.423 74 T N 6.495 120.853 114.554 -0.326 0.000 2.824 74 T HA 0.608 4.960 4.350 0.004 0.000 0.282 74 T C -0.349 174.180 174.700 -0.285 0.000 0.993 74 T CA -0.172 61.775 62.100 -0.255 0.000 0.967 74 T CB 0.942 69.707 68.868 -0.171 0.000 0.960 74 T HN 0.426 nan 8.240 nan 0.000 0.441 75 I N 3.589 123.949 120.570 -0.350 0.000 2.382 75 I HA 0.365 4.537 4.170 0.004 0.000 0.286 75 I C 0.163 176.073 176.117 -0.345 0.000 1.002 75 I CA -0.877 60.120 61.300 -0.504 0.000 1.135 75 I CB 1.190 38.823 38.000 -0.612 0.000 1.288 75 I HN 0.434 nan 8.210 nan 0.000 0.448 76 N N 4.297 122.807 118.700 -0.316 0.000 2.508 76 N HA 0.125 4.867 4.740 0.004 0.000 0.285 76 N C 0.238 175.631 175.510 -0.196 0.000 1.144 76 N CA -0.264 52.664 53.050 -0.203 0.000 0.978 76 N CB 1.088 39.488 38.487 -0.146 0.000 1.180 76 N HN 0.584 nan 8.380 nan 0.000 0.484 77 N N 0.485 119.105 118.700 -0.132 0.000 2.688 77 N HA -0.187 4.555 4.740 0.004 0.000 0.258 77 N C -1.152 174.291 175.510 -0.112 0.000 1.016 77 N CA 0.193 53.183 53.050 -0.101 0.000 0.747 77 N CB -1.094 37.346 38.487 -0.078 0.000 0.895 77 N HN 0.262 nan 8.380 nan 0.000 0.543 78 V N 1.440 121.283 119.914 -0.119 0.000 2.644 78 V HA -0.058 4.064 4.120 0.004 0.000 0.305 78 V C 0.900 176.962 176.094 -0.054 0.000 1.053 78 V CA 0.525 62.759 62.300 -0.109 0.000 1.186 78 V CB 0.931 32.701 31.823 -0.089 0.000 0.895 78 V HN 0.362 nan 8.190 nan 0.000 0.490 79 Q N 2.516 122.300 119.800 -0.026 0.000 2.297 79 Q HA 0.348 4.691 4.340 0.004 0.000 0.268 79 Q C 1.378 177.397 176.000 0.033 0.000 1.045 79 Q CA 0.073 55.881 55.803 0.007 0.000 0.861 79 Q CB 1.704 30.459 28.738 0.027 0.000 1.344 79 Q HN 0.874 nan 8.270 nan 0.000 0.452 80 S N 0.523 116.239 115.700 0.027 0.000 2.370 80 S HA -0.211 4.261 4.470 0.004 0.000 0.226 80 S C 1.206 175.840 174.600 0.056 0.000 1.033 80 S CA 1.760 59.978 58.200 0.029 0.000 1.011 80 S CB -0.185 63.021 63.200 0.011 0.000 0.852 80 S HN 0.720 nan 8.310 nan 0.000 0.457 81 E N 1.554 121.797 120.200 0.072 0.000 2.472 81 E HA -0.152 4.200 4.350 0.004 0.000 0.200 81 E C 0.403 177.093 176.600 0.151 0.000 1.046 81 E CA 1.058 57.515 56.400 0.094 0.000 0.871 81 E CB -0.518 29.239 29.700 0.095 0.000 0.806 81 E HN 0.533 nan 8.360 nan 0.000 0.533 82 D N 1.006 121.516 120.400 0.183 0.000 2.355 82 D HA 0.014 4.656 4.640 0.004 0.000 0.218 82 D C 0.579 177.056 176.300 0.295 0.000 1.004 82 D CA -0.023 54.159 54.000 0.302 0.000 0.880 82 D CB -0.157 40.786 40.800 0.239 0.000 0.911 82 D HN 0.163 nan 8.370 nan 0.000 0.528 83 L N 1.048 122.377 121.223 0.176 0.000 2.615 83 L HA 0.310 4.652 4.340 0.004 0.000 0.271 83 L C -0.129 176.812 176.870 0.118 0.000 1.183 83 L CA 0.136 55.067 54.840 0.152 0.000 0.933 83 L CB -0.467 41.644 42.059 0.088 0.000 1.199 83 L HN 0.043 nan 8.230 nan 0.000 0.487 84 A N 4.034 126.919 122.820 0.109 0.000 2.490 84 A HA 0.466 4.788 4.320 0.004 0.000 0.292 84 A C -1.268 176.241 177.584 -0.125 0.000 1.047 84 A CA -0.742 51.252 52.037 -0.071 0.000 0.632 84 A CB 0.301 19.133 19.000 -0.280 0.000 1.323 84 A HN 0.653 nan 8.150 nan 0.000 0.448 85 E N -0.111 119.952 120.200 -0.228 0.000 2.216 85 E HA 0.613 4.965 4.350 0.004 0.000 0.279 85 E C -1.767 174.551 176.600 -0.469 0.000 0.997 85 E CA -0.270 55.975 56.400 -0.258 0.000 0.817 85 E CB 0.766 30.337 29.700 -0.214 0.000 1.096 85 E HN 0.468 nan 8.360 nan 0.000 0.393 86 Y N 3.139 123.348 120.300 -0.153 0.000 2.364 86 Y HA 0.418 4.970 4.550 0.004 0.000 0.340 86 Y C -0.812 175.058 175.900 -0.051 0.000 0.975 86 Y CA -0.632 57.506 58.100 0.064 0.000 1.089 86 Y CB 1.098 39.656 38.460 0.162 0.000 1.192 86 Y HN 0.396 nan 8.280 nan 0.000 0.454 87 F N 2.176 122.427 119.950 0.501 0.000 2.520 87 F HA 0.579 5.108 4.527 0.003 0.000 0.322 87 F C 0.063 176.036 175.800 0.288 0.000 1.103 87 F CA -1.212 57.017 58.000 0.382 0.000 0.926 87 F CB 1.168 40.367 39.000 0.331 0.000 1.154 87 F HN 0.554 nan 8.300 nan 0.000 0.453 88 c N 1.531 120.134 118.600 0.005 0.000 2.335 88 c HA 0.844 5.416 4.570 0.004 0.000 0.363 88 c C -0.568 173.432 174.090 -0.150 0.000 1.198 88 c CA -0.494 55.474 56.329 -0.601 0.000 2.279 88 c CB 1.505 43.251 42.510 -1.273 0.000 2.334 88 c HN 0.892 nan 8.230 nan 0.000 0.559 89 Q N 1.087 120.692 119.800 -0.325 0.000 2.320 89 Q HA 0.419 4.762 4.340 0.004 0.000 0.272 89 Q C -1.672 174.083 176.000 -0.408 0.000 1.023 89 Q CA -0.057 55.525 55.803 -0.368 0.000 0.855 89 Q CB 2.311 30.803 28.738 -0.410 0.000 1.367 89 Q HN 0.985 nan 8.270 nan 0.000 0.406 90 Q N 1.931 121.489 119.800 -0.403 0.000 2.235 90 Q HA 0.421 4.763 4.340 0.004 0.000 0.256 90 Q C -0.970 174.798 176.000 -0.387 0.000 0.951 90 Q CA -0.190 55.355 55.803 -0.430 0.000 0.890 90 Q CB 0.760 29.284 28.738 -0.358 0.000 1.279 90 Q HN 0.665 nan 8.270 nan 0.000 0.444 91 Y N -0.091 119.890 120.300 -0.532 0.000 2.742 91 Y HA 0.457 5.009 4.550 0.003 0.000 0.248 91 Y C 0.573 176.237 175.900 -0.394 0.000 1.132 91 Y CA -0.827 56.789 58.100 -0.806 0.000 1.142 91 Y CB -0.184 37.496 38.460 -1.301 0.000 1.222 91 Y HN 0.789 nan 8.280 nan 0.000 0.575 92 N N 1.547 119.983 118.700 -0.440 0.000 2.244 92 N HA -0.079 4.663 4.740 0.004 0.000 0.183 92 N C -0.010 175.399 175.510 -0.167 0.000 1.016 92 N CA 1.343 54.214 53.050 -0.299 0.000 0.866 92 N CB 0.326 38.660 38.487 -0.254 0.000 0.980 92 N HN 0.528 nan 8.380 nan 0.000 0.430 93 S N -1.440 114.189 115.700 -0.118 0.000 2.570 93 S HA 0.368 4.840 4.470 0.004 0.000 0.270 93 S C -1.304 173.265 174.600 -0.050 0.000 1.149 93 S CA -0.953 57.178 58.200 -0.114 0.000 0.837 93 S CB 0.777 63.951 63.200 -0.043 0.000 1.124 93 S HN 0.131 nan 8.310 nan 0.000 0.465 94 Y N 1.842 122.185 120.300 0.072 0.000 2.299 94 Y HA 0.524 5.075 4.550 0.003 0.000 0.326 94 Y C -1.661 174.237 175.900 -0.005 0.000 1.164 94 Y CA -1.418 56.669 58.100 -0.022 0.000 1.234 94 Y CB 0.627 39.023 38.460 -0.107 0.000 1.219 94 Y HN 0.511 nan 8.280 nan 0.000 0.497 95 P HA 0.077 nan 4.420 nan 0.000 0.278 95 P C -1.299 176.117 177.300 0.194 0.000 1.238 95 P CA -0.420 62.767 63.100 0.146 0.000 0.794 95 P CB 0.667 32.415 31.700 0.080 0.000 0.955 96 Y N 0.793 121.148 120.300 0.093 0.000 2.597 96 Y HA 0.277 4.829 4.550 0.004 0.000 0.336 96 Y C 1.536 177.389 175.900 -0.079 0.000 1.216 96 Y CA -0.138 57.936 58.100 -0.043 0.000 1.463 96 Y CB -0.273 38.156 38.460 -0.051 0.000 1.303 96 Y HN 0.379 nan 8.280 nan 0.000 0.576 97 T N 0.156 114.693 114.554 -0.029 0.000 2.903 97 T HA 0.776 5.128 4.350 0.004 0.000 0.299 97 T C -1.115 173.470 174.700 -0.190 0.000 1.093 97 T CA -0.912 61.178 62.100 -0.017 0.000 1.002 97 T CB 1.419 70.309 68.868 0.036 0.000 1.127 97 T HN 0.173 nan 8.240 nan 0.000 0.488 98 F N 0.331 120.287 119.950 0.011 0.000 2.538 98 F HA 0.715 5.243 4.527 0.002 0.000 0.325 98 F C 1.210 177.038 175.800 0.048 0.000 1.066 98 F CA -0.594 57.413 58.000 0.013 0.000 0.946 98 F CB 1.786 40.768 39.000 -0.031 0.000 1.199 98 F HN 1.032 nan 8.300 nan 0.000 0.473 99 G N 0.114 109.070 108.800 0.261 0.000 2.634 99 G HA2 0.371 4.333 3.960 0.004 0.000 0.255 99 G HA3 0.371 4.333 3.960 0.004 0.000 0.255 99 G C 0.925 176.021 174.900 0.327 0.000 1.205 99 G CA -0.210 45.019 45.100 0.215 0.000 0.884 99 G HN 0.947 nan 8.290 nan 0.000 0.549 100 G N -1.326 107.599 108.800 0.209 0.000 2.920 100 G HA2 0.491 4.453 3.960 0.004 0.000 0.208 100 G HA3 0.491 4.453 3.960 0.004 0.000 0.208 100 G C 0.942 175.919 174.900 0.129 0.000 1.159 100 G CA 0.877 46.093 45.100 0.193 0.000 0.784 100 G HN 1.950 nan 8.290 nan 0.000 0.535 101 G N -1.539 107.241 108.800 -0.034 0.000 2.785 101 G HA2 0.145 4.107 3.960 0.004 0.000 0.686 101 G HA3 0.145 4.107 3.960 0.004 0.000 0.686 101 G C -0.593 174.135 174.900 -0.286 0.000 1.155 101 G CA -0.380 44.383 45.100 -0.560 0.000 0.760 101 G HN 0.592 nan 8.290 nan 0.000 0.624 102 T N 2.824 117.234 114.554 -0.240 0.000 2.840 102 T HA 0.540 4.893 4.350 0.004 0.000 0.287 102 T C 0.133 174.786 174.700 -0.079 0.000 0.991 102 T CA -0.707 61.326 62.100 -0.111 0.000 0.964 102 T CB 1.426 70.321 68.868 0.045 0.000 0.954 102 T HN 0.627 nan 8.240 nan 0.000 0.438 103 K N 2.418 122.716 120.400 -0.170 0.000 2.227 103 K HA 0.440 4.762 4.320 0.004 0.000 0.280 103 K C -0.421 176.286 176.600 0.179 0.000 1.041 103 K CA -0.878 55.397 56.287 -0.020 0.000 0.905 103 K CB 1.272 33.698 32.500 -0.124 0.000 1.068 103 K HN 0.288 nan 8.250 nan 0.000 0.470 104 L N 2.974 124.350 121.223 0.256 0.000 2.397 104 L HA 0.087 4.430 4.340 0.004 0.000 0.271 104 L C -0.289 176.739 176.870 0.264 0.000 1.148 104 L CA 0.647 55.637 54.840 0.250 0.000 0.825 104 L CB 0.535 42.763 42.059 0.282 0.000 1.117 104 L HN 0.577 nan 8.230 nan 0.000 0.456 105 E N 4.952 125.298 120.200 0.242 0.000 2.199 105 E HA 0.422 4.775 4.350 0.004 0.000 0.269 105 E C -1.133 175.569 176.600 0.171 0.000 0.899 105 E CA -0.866 55.676 56.400 0.236 0.000 0.772 105 E CB 2.151 32.002 29.700 0.252 0.000 1.155 105 E HN 0.292 nan 8.360 nan 0.000 0.408 106 I N 2.540 123.197 120.570 0.146 0.000 2.359 106 I HA 0.216 4.388 4.170 0.004 0.000 0.294 106 I C 0.450 176.611 176.117 0.073 0.000 0.987 106 I CA -0.730 60.616 61.300 0.076 0.000 1.225 106 I CB 0.784 38.797 38.000 0.021 0.000 1.366 106 I HN 0.351 nan 8.210 nan 0.000 0.466 107 K N 6.663 127.083 120.400 0.034 0.000 2.237 107 K HA 0.550 4.872 4.320 0.004 0.000 0.270 107 K C 0.007 176.453 176.600 -0.256 0.000 1.015 107 K CA -0.445 55.824 56.287 -0.030 0.000 0.949 107 K CB 1.167 33.687 32.500 0.034 0.000 0.976 107 K HN 0.675 nan 8.250 nan 0.000 0.472 108 R N -0.644 119.505 120.500 -0.584 0.000 2.747 108 R HA 0.567 4.909 4.340 0.004 0.000 0.272 108 R C -1.459 174.586 176.300 -0.424 0.000 1.032 108 R CA -1.074 54.727 56.100 -0.498 0.000 0.896 108 R CB 0.699 30.683 30.300 -0.525 0.000 1.253 108 R HN 0.528 nan 8.270 nan 0.000 0.461 109 A N 1.058 123.766 122.820 -0.188 0.000 2.483 109 A HA 0.204 4.527 4.320 0.004 0.000 0.238 109 A C -0.546 177.079 177.584 0.069 0.000 1.070 109 A CA -0.058 51.959 52.037 -0.034 0.000 0.770 109 A CB -0.149 18.847 19.000 -0.007 0.000 1.008 109 A HN 0.651 nan 8.150 nan 0.000 0.497 110 D N 0.406 120.925 120.400 0.198 0.000 2.472 110 D HA 0.422 5.064 4.640 0.004 0.000 0.237 110 D C 0.122 176.572 176.300 0.251 0.000 1.141 110 D CA 1.569 55.760 54.000 0.318 0.000 0.875 110 D CB 0.803 41.742 40.800 0.233 0.000 1.192 110 D HN 0.759 nan 8.370 nan 0.000 0.450 111 A N 1.164 124.179 122.820 0.326 0.000 2.408 111 A HA 0.674 4.997 4.320 0.004 0.000 0.295 111 A C -0.386 177.342 177.584 0.239 0.000 1.040 111 A CA -0.703 51.475 52.037 0.235 0.000 0.707 111 A CB 1.405 20.523 19.000 0.197 0.000 1.235 111 A HN 0.550 nan 8.150 nan 0.000 0.418 112 A N 3.985 126.901 122.820 0.160 0.000 2.425 112 A HA 0.685 5.007 4.320 0.004 0.000 0.249 112 A C -2.191 175.428 177.584 0.059 0.000 1.084 112 A CA -1.167 50.925 52.037 0.093 0.000 0.781 112 A CB -0.365 18.685 19.000 0.083 0.000 1.019 112 A HN 0.600 nan 8.150 nan 0.000 0.490 113 P HA 0.180 nan 4.420 nan 0.000 0.275 113 P C -0.453 176.882 177.300 0.059 0.000 1.228 113 P CA 0.049 63.188 63.100 0.066 0.000 0.786 113 P CB 0.589 32.233 31.700 -0.093 0.000 0.927 114 T N 1.950 116.565 114.554 0.102 0.000 2.728 114 T HA 0.306 4.658 4.350 0.004 0.000 0.296 114 T C 0.096 174.855 174.700 0.098 0.000 0.940 114 T CA -0.252 61.898 62.100 0.083 0.000 1.013 114 T CB 0.202 69.121 68.868 0.085 0.000 0.912 114 T HN 0.084 nan 8.240 nan 0.000 0.484 115 V N 3.633 123.583 119.914 0.060 0.000 2.435 115 V HA 0.610 4.733 4.120 0.004 0.000 0.290 115 V C 0.016 176.139 176.094 0.049 0.000 1.030 115 V CA -0.676 61.655 62.300 0.051 0.000 0.881 115 V CB 1.833 33.644 31.823 -0.020 0.000 0.983 115 V HN 0.914 nan 8.190 nan 0.000 0.445 116 S N 4.843 120.601 115.700 0.097 0.000 2.547 116 S HA 0.689 5.161 4.470 0.004 0.000 0.281 116 S C -0.692 173.844 174.600 -0.107 0.000 1.118 116 S CA -0.406 57.798 58.200 0.008 0.000 0.947 116 S CB 1.939 65.271 63.200 0.220 0.000 1.053 116 S HN 0.682 nan 8.310 nan 0.000 0.482 117 I N 2.624 122.986 120.570 -0.347 0.000 2.603 117 I HA 0.673 4.846 4.170 0.004 0.000 0.300 117 I C -1.889 173.855 176.117 -0.622 0.000 1.017 117 I CA -1.115 60.056 61.300 -0.215 0.000 1.098 117 I CB 1.064 39.099 38.000 0.057 0.000 1.279 117 I HN 0.577 nan 8.210 nan 0.000 0.437 118 F N 6.693 126.676 119.950 0.055 0.000 2.536 118 F HA 0.512 5.042 4.527 0.004 0.000 0.322 118 F C -2.295 173.387 175.800 -0.198 0.000 1.144 118 F CA -2.118 55.828 58.000 -0.090 0.000 0.924 118 F CB 1.357 40.313 39.000 -0.074 0.000 1.181 118 F HN 0.249 nan 8.300 nan 0.000 0.438 119 P HA 0.179 nan 4.420 nan 0.000 0.272 119 P C -2.582 174.569 177.300 -0.248 0.000 1.240 119 P CA -1.196 61.590 63.100 -0.523 0.000 0.791 119 P CB -0.067 31.142 31.700 -0.818 0.000 0.978 120 P HA 0.001 nan 4.420 nan 0.000 0.266 120 P C -0.024 177.156 177.300 -0.201 0.000 1.195 120 P CA 0.280 63.183 63.100 -0.328 0.000 0.768 120 P CB 0.031 31.385 31.700 -0.576 0.000 0.838 121 S N 1.013 116.630 115.700 -0.139 0.000 2.585 121 S HA 0.083 4.555 4.470 0.004 0.000 0.273 121 S C 1.514 176.068 174.600 -0.076 0.000 1.339 121 S CA 0.173 58.320 58.200 -0.089 0.000 1.028 121 S CB 0.399 63.557 63.200 -0.071 0.000 0.906 121 S HN 0.498 nan 8.310 nan 0.000 0.528 122 S N 1.665 117.338 115.700 -0.046 0.000 2.370 122 S HA -0.220 4.253 4.470 0.004 0.000 0.226 122 S C 1.375 175.958 174.600 -0.029 0.000 1.033 122 S CA 1.414 59.598 58.200 -0.026 0.000 1.011 122 S CB -0.901 62.292 63.200 -0.012 0.000 0.852 122 S HN 0.819 nan 8.310 nan 0.000 0.457 123 E N 1.470 121.650 120.200 -0.033 0.000 2.077 123 E HA -0.156 4.196 4.350 0.004 0.000 0.193 123 E C 2.291 178.868 176.600 -0.037 0.000 0.989 123 E CA 1.473 57.854 56.400 -0.031 0.000 0.800 123 E CB -0.384 29.297 29.700 -0.031 0.000 0.746 123 E HN 0.772 nan 8.360 nan 0.000 0.452 124 Q N 0.319 120.087 119.800 -0.054 0.000 2.079 124 Q HA -0.119 4.223 4.340 0.004 0.000 0.200 124 Q C 2.116 178.082 176.000 -0.057 0.000 0.974 124 Q CA 0.946 56.712 55.803 -0.063 0.000 0.840 124 Q CB -0.080 28.604 28.738 -0.089 0.000 0.898 124 Q HN 0.308 nan 8.270 nan 0.000 0.430 125 L N 0.356 121.543 121.223 -0.059 0.000 2.187 125 L HA -0.188 4.155 4.340 0.004 0.000 0.213 125 L C 2.264 179.126 176.870 -0.013 0.000 1.100 125 L CA 1.349 56.167 54.840 -0.036 0.000 0.765 125 L CB -0.424 41.624 42.059 -0.018 0.000 0.904 125 L HN 0.301 nan 8.230 nan 0.000 0.437 126 T N -0.865 113.679 114.554 -0.015 0.000 2.881 126 T HA -0.104 4.249 4.350 0.004 0.000 0.270 126 T C 1.636 176.331 174.700 -0.009 0.000 1.068 126 T CA 1.272 63.367 62.100 -0.008 0.000 1.131 126 T CB -0.274 68.589 68.868 -0.009 0.000 0.871 126 T HN 0.558 nan 8.240 nan 0.000 0.479 127 G N -0.311 108.480 108.800 -0.015 0.000 3.042 127 G HA2 0.412 4.374 3.960 0.004 0.000 0.212 127 G HA3 0.412 4.374 3.960 0.004 0.000 0.212 127 G C 1.105 175.998 174.900 -0.012 0.000 1.166 127 G CA 0.280 45.371 45.100 -0.014 0.000 0.767 127 G HN 0.722 nan 8.290 nan 0.000 0.546 128 G N -1.685 107.108 108.800 -0.010 0.000 2.179 128 G HA2 0.072 4.035 3.960 0.004 0.000 0.220 128 G HA3 0.072 4.035 3.960 0.004 0.000 0.220 128 G C 0.548 175.442 174.900 -0.009 0.000 0.990 128 G CA 0.069 45.168 45.100 -0.002 0.000 0.646 128 G HN 1.107 nan 8.290 nan 0.000 0.517 129 G N -0.850 107.932 108.800 -0.030 0.000 2.511 129 G HA2 0.879 4.841 3.960 0.004 0.000 0.318 129 G HA3 0.879 4.841 3.960 0.004 0.000 0.318 129 G C -0.446 174.399 174.900 -0.092 0.000 1.210 129 G CA -0.115 44.956 45.100 -0.049 0.000 0.969 129 G HN 1.657 nan 8.290 nan 0.000 0.484 130 A N 0.585 123.326 122.820 -0.131 0.000 2.599 130 A HA 0.676 4.998 4.320 0.004 0.000 0.281 130 A C -0.310 177.110 177.584 -0.273 0.000 1.137 130 A CA -0.444 51.437 52.037 -0.261 0.000 0.767 130 A CB 0.984 19.786 19.000 -0.330 0.000 1.266 130 A HN 0.689 nan 8.150 nan 0.000 0.420 131 S N 1.022 116.568 115.700 -0.257 0.000 2.442 131 S HA 0.556 5.029 4.470 0.004 0.000 0.297 131 S C 0.012 174.464 174.600 -0.248 0.000 1.131 131 S CA -0.482 57.579 58.200 -0.232 0.000 1.092 131 S CB 1.387 64.487 63.200 -0.166 0.000 0.998 131 S HN 0.621 nan 8.310 nan 0.000 0.478 132 V N 4.085 123.842 119.914 -0.263 0.000 2.394 132 V HA 0.468 4.591 4.120 0.004 0.000 0.282 132 V C -0.128 175.969 176.094 0.005 0.000 1.031 132 V CA -0.630 61.600 62.300 -0.117 0.000 0.881 132 V CB 1.285 33.032 31.823 -0.127 0.000 0.982 132 V HN 0.645 nan 8.190 nan 0.000 0.451 133 V N 3.568 123.575 119.914 0.155 0.000 2.555 133 V HA 0.487 4.610 4.120 0.004 0.000 0.302 133 V C -0.264 175.945 176.094 0.191 0.000 1.038 133 V CA -0.406 61.945 62.300 0.085 0.000 0.887 133 V CB 1.949 33.660 31.823 -0.186 0.000 0.991 133 V HN 0.986 nan 8.190 nan 0.000 0.434 134 c N 4.699 123.349 118.600 0.082 0.000 2.441 134 c HA 0.718 5.291 4.570 0.004 0.000 0.318 134 c C -0.645 173.342 174.090 -0.172 0.000 1.222 134 c CA -0.767 55.542 56.329 -0.034 0.000 1.474 134 c CB 0.802 43.226 42.510 -0.143 0.000 2.125 134 c HN 0.695 nan 8.230 nan 0.000 0.479 135 F N 3.822 123.889 119.950 0.195 0.000 2.443 135 F HA 0.699 5.228 4.527 0.004 0.000 0.335 135 F C -0.075 175.785 175.800 0.099 0.000 1.104 135 F CA -0.960 57.126 58.000 0.144 0.000 1.013 135 F CB 1.001 40.110 39.000 0.181 0.000 1.136 135 F HN 0.188 nan 8.300 nan 0.000 0.470 136 L N 4.495 125.901 121.223 0.305 0.000 2.401 136 L HA 0.439 4.781 4.340 0.004 0.000 0.263 136 L C -0.739 176.364 176.870 0.389 0.000 1.004 136 L CA -0.279 54.699 54.840 0.230 0.000 0.881 136 L CB 0.643 42.752 42.059 0.084 0.000 1.219 136 L HN 0.449 nan 8.230 nan 0.000 0.441 137 N N 1.819 120.702 118.700 0.305 0.000 2.319 137 N HA 0.396 5.138 4.740 0.004 0.000 0.305 137 N C -0.365 175.268 175.510 0.206 0.000 1.103 137 N CA -0.884 52.303 53.050 0.228 0.000 0.815 137 N CB 1.510 40.067 38.487 0.118 0.000 1.288 137 N HN 0.424 nan 8.380 nan 0.000 0.493 138 N N -0.226 118.519 118.700 0.075 0.000 2.708 138 N HA -0.207 4.535 4.740 0.004 0.000 0.255 138 N C -1.295 174.276 175.510 0.100 0.000 1.046 138 N CA 0.555 53.617 53.050 0.020 0.000 0.715 138 N CB -1.500 37.008 38.487 0.034 0.000 0.895 138 N HN 0.475 nan 8.380 nan 0.000 0.545 139 F N -1.822 118.189 119.950 0.101 0.000 2.541 139 F HA 0.851 5.380 4.527 0.004 0.000 0.331 139 F C -0.276 175.698 175.800 0.290 0.000 1.057 139 F CA -1.386 56.654 58.000 0.067 0.000 0.975 139 F CB 1.235 40.109 39.000 -0.211 0.000 1.246 139 F HN 0.009 nan 8.300 nan 0.000 0.484 140 Y N 1.899 122.455 120.300 0.426 0.000 2.480 140 Y HA 0.487 5.040 4.550 0.004 0.000 0.329 140 Y C -2.966 173.235 175.900 0.501 0.000 1.127 140 Y CA -2.272 56.090 58.100 0.436 0.000 1.037 140 Y CB 2.391 41.002 38.460 0.252 0.000 1.320 140 Y HN 0.509 nan 8.280 nan 0.000 0.446 141 P HA 0.143 nan 4.420 nan 0.000 0.279 141 P C -0.353 176.874 177.300 -0.122 0.000 1.282 141 P CA -0.152 62.480 63.100 -0.779 0.000 0.788 141 P CB 1.071 32.418 31.700 -0.588 0.000 1.139 142 K N -0.787 119.337 120.400 -0.460 0.000 2.288 142 K HA -0.062 4.260 4.320 0.004 0.000 0.201 142 K C 0.401 176.955 176.600 -0.076 0.000 1.048 142 K CA 0.728 56.702 56.287 -0.521 0.000 0.956 142 K CB -0.466 31.279 32.500 -1.258 0.000 0.746 142 K HN 0.178 nan 8.250 nan 0.000 0.461 143 D N 1.254 121.579 120.400 -0.126 0.000 2.390 143 D HA 0.226 4.869 4.640 0.004 0.000 0.249 143 D C -0.900 175.414 176.300 0.023 0.000 1.144 143 D CA 0.033 53.984 54.000 -0.083 0.000 0.880 143 D CB 0.553 41.268 40.800 -0.142 0.000 1.182 143 D HN 0.340 nan 8.370 nan 0.000 0.451 144 I N 2.846 123.428 120.570 0.020 0.000 2.842 144 I HA 0.266 4.439 4.170 0.004 0.000 0.297 144 I C -1.753 174.371 176.117 0.012 0.000 1.380 144 I CA -0.799 60.490 61.300 -0.019 0.000 1.018 144 I CB 1.864 39.701 38.000 -0.272 0.000 1.311 144 I HN 0.377 nan 8.210 nan 0.000 0.439 145 N N 6.307 124.996 118.700 -0.018 0.000 2.314 145 N HA 0.573 5.315 4.740 0.004 0.000 0.294 145 N C -2.118 173.375 175.510 -0.028 0.000 1.029 145 N CA -0.303 52.750 53.050 0.005 0.000 0.845 145 N CB 2.334 40.815 38.487 -0.009 0.000 1.321 145 N HN 0.338 nan 8.380 nan 0.000 0.481 146 V N 2.991 122.900 119.914 -0.009 0.000 2.540 146 V HA 0.469 4.591 4.120 0.004 0.000 0.302 146 V C -0.335 175.719 176.094 -0.066 0.000 1.035 146 V CA -0.694 61.554 62.300 -0.086 0.000 0.873 146 V CB 1.799 33.561 31.823 -0.101 0.000 0.992 146 V HN 0.603 nan 8.190 nan 0.000 0.428 147 K N 3.115 123.434 120.400 -0.136 0.000 2.324 147 K HA 0.495 4.817 4.320 0.004 0.000 0.253 147 K C -1.641 174.853 176.600 -0.176 0.000 0.932 147 K CA -0.505 55.742 56.287 -0.066 0.000 0.799 147 K CB 2.359 34.835 32.500 -0.040 0.000 1.154 147 K HN 0.565 nan 8.250 nan 0.000 0.425 148 W N 2.298 123.590 121.300 -0.014 0.000 2.417 148 W HA 0.363 5.025 4.660 0.004 0.000 0.317 148 W C -0.076 176.417 176.519 -0.044 0.000 1.121 148 W CA -0.400 56.935 57.345 -0.016 0.000 1.208 148 W CB 1.206 30.667 29.460 0.003 0.000 1.253 148 W HN 0.183 nan 8.180 nan 0.000 0.533 149 K N 4.053 124.551 120.400 0.164 0.000 2.443 149 K HA 0.577 4.900 4.320 0.004 0.000 0.252 149 K C -1.050 175.521 176.600 -0.049 0.000 0.933 149 K CA -0.806 55.499 56.287 0.030 0.000 0.792 149 K CB 2.154 34.633 32.500 -0.034 0.000 1.185 149 K HN 0.337 nan 8.250 nan 0.000 0.425 150 I N 2.769 123.241 120.570 -0.163 0.000 2.382 150 I HA 0.112 4.284 4.170 0.004 0.000 0.286 150 I C -0.504 175.405 176.117 -0.346 0.000 1.002 150 I CA -0.508 60.545 61.300 -0.412 0.000 1.135 150 I CB 1.492 39.174 38.000 -0.531 0.000 1.288 150 I HN 0.670 nan 8.210 nan 0.000 0.448 151 D N 5.600 125.805 120.400 -0.325 0.000 2.701 151 D HA -0.207 4.435 4.640 0.004 0.000 0.235 151 D C 1.162 177.388 176.300 -0.123 0.000 1.155 151 D CA 1.720 55.613 54.000 -0.178 0.000 0.649 151 D CB -0.739 40.001 40.800 -0.099 0.000 1.050 151 D HN 1.152 nan 8.370 nan 0.000 0.425 152 G N -1.741 106.985 108.800 -0.122 0.000 2.217 152 G HA2 -0.283 3.680 3.960 0.004 0.000 0.246 152 G HA3 -0.283 3.680 3.960 0.004 0.000 0.246 152 G C 0.375 175.234 174.900 -0.069 0.000 0.990 152 G CA 0.432 45.483 45.100 -0.081 0.000 0.627 152 G HN 0.567 nan 8.290 nan 0.000 0.522 153 S N 0.285 115.934 115.700 -0.085 0.000 2.472 153 S HA 0.551 5.023 4.470 0.004 0.000 0.303 153 S C -0.120 174.452 174.600 -0.047 0.000 1.099 153 S CA -0.539 57.624 58.200 -0.062 0.000 1.077 153 S CB 2.251 65.409 63.200 -0.071 0.000 1.031 153 S HN 0.478 nan 8.310 nan 0.000 0.487 154 E N 1.424 121.614 120.200 -0.018 0.000 2.384 154 E HA 0.228 4.580 4.350 0.004 0.000 0.266 154 E C -0.122 176.490 176.600 0.021 0.000 1.012 154 E CA -0.180 56.230 56.400 0.016 0.000 0.901 154 E CB 0.535 30.245 29.700 0.018 0.000 0.967 154 E HN 0.427 nan 8.360 nan 0.000 0.435 155 R N 2.863 123.401 120.500 0.063 0.000 2.532 155 R HA 0.164 4.506 4.340 0.004 0.000 0.297 155 R C -0.367 175.980 176.300 0.078 0.000 0.984 155 R CA -0.151 55.975 56.100 0.043 0.000 0.884 155 R CB 1.088 31.394 30.300 0.010 0.000 1.182 155 R HN 0.523 nan 8.270 nan 0.000 0.442 156 Q N 1.382 121.211 119.800 0.049 0.000 2.471 156 Q HA 0.210 4.552 4.340 0.004 0.000 0.241 156 Q C -0.109 175.902 176.000 0.018 0.000 0.886 156 Q CA 0.176 56.013 55.803 0.056 0.000 0.953 156 Q CB 0.331 29.102 28.738 0.056 0.000 1.108 156 Q HN 0.651 nan 8.270 nan 0.000 0.575 157 N N 0.343 119.044 118.700 0.003 0.000 2.412 157 N HA 0.067 4.809 4.740 0.004 0.000 0.258 157 N C 0.341 175.825 175.510 -0.043 0.000 1.236 157 N CA 0.966 54.010 53.050 -0.011 0.000 0.882 157 N CB 0.207 38.690 38.487 -0.007 0.000 1.066 157 N HN 0.424 nan 8.380 nan 0.000 0.465 158 G N 1.865 110.638 108.800 -0.044 0.000 2.176 158 G HA2 -0.239 3.724 3.960 0.004 0.000 0.253 158 G HA3 -0.239 3.724 3.960 0.004 0.000 0.253 158 G C -0.143 174.685 174.900 -0.120 0.000 0.979 158 G CA 0.088 45.141 45.100 -0.079 0.000 0.641 158 G HN 0.539 nan 8.290 nan 0.000 0.530 159 V N 1.519 121.378 119.914 -0.092 0.000 2.407 159 V HA 0.690 4.813 4.120 0.004 0.000 0.278 159 V C 0.503 176.588 176.094 -0.015 0.000 1.037 159 V CA -0.431 61.816 62.300 -0.088 0.000 0.900 159 V CB 1.610 33.436 31.823 0.005 0.000 0.983 159 V HN 0.299 nan 8.190 nan 0.000 0.459 160 L N 5.346 126.553 121.223 -0.025 0.000 2.356 160 L HA 0.554 4.896 4.340 0.004 0.000 0.277 160 L C -0.348 176.495 176.870 -0.044 0.000 0.996 160 L CA -0.345 54.489 54.840 -0.011 0.000 0.822 160 L CB 1.922 43.970 42.059 -0.019 0.000 1.256 160 L HN 0.643 nan 8.230 nan 0.000 0.413 161 N N 1.189 119.832 118.700 -0.095 0.000 2.370 161 N HA 0.653 5.395 4.740 0.004 0.000 0.303 161 N C -1.155 174.052 175.510 -0.504 0.000 1.103 161 N CA -0.513 52.319 53.050 -0.364 0.000 0.848 161 N CB 2.200 40.360 38.487 -0.544 0.000 1.235 161 N HN 0.386 nan 8.380 nan 0.000 0.496 162 S N 0.652 115.946 115.700 -0.677 0.000 2.541 162 S HA 0.551 5.023 4.470 0.004 0.000 0.271 162 S C -2.000 172.361 174.600 -0.397 0.000 1.133 162 S CA -0.659 57.334 58.200 -0.346 0.000 0.876 162 S CB 0.840 64.005 63.200 -0.060 0.000 1.105 162 S HN 0.493 nan 8.310 nan 0.000 0.470 163 W N 3.139 124.526 121.300 0.145 0.000 2.739 163 W HA 0.306 4.968 4.660 0.004 0.000 0.331 163 W C 0.228 176.832 176.519 0.141 0.000 1.049 163 W CA -0.760 56.684 57.345 0.164 0.000 1.234 163 W CB 1.547 31.106 29.460 0.165 0.000 1.404 163 W HN 0.810 nan 8.180 nan 0.000 0.477 164 T N -0.898 113.846 114.554 0.317 0.000 2.860 164 T HA 0.072 4.424 4.350 0.004 0.000 0.299 164 T C 0.237 175.082 174.700 0.241 0.000 1.045 164 T CA -0.524 61.703 62.100 0.211 0.000 1.071 164 T CB 1.182 70.117 68.868 0.111 0.000 0.985 164 T HN 0.177 nan 8.240 nan 0.000 0.537 165 D N 1.107 121.608 120.400 0.168 0.000 2.390 165 D HA 0.026 4.668 4.640 0.004 0.000 0.236 165 D C 0.559 176.881 176.300 0.037 0.000 1.189 165 D CA 0.039 54.127 54.000 0.146 0.000 0.887 165 D CB 0.376 41.239 40.800 0.105 0.000 1.198 165 D HN 0.692 nan 8.370 nan 0.000 0.444 166 Q N 0.916 120.701 119.800 -0.024 0.000 2.304 166 Q HA -0.086 4.256 4.340 0.004 0.000 0.301 166 Q C -0.585 175.278 176.000 -0.228 0.000 1.063 166 Q CA 0.113 55.681 55.803 -0.391 0.000 0.947 166 Q CB 0.463 28.981 28.738 -0.366 0.000 1.201 166 Q HN 0.306 nan 8.270 nan 0.000 0.389 167 D N 0.981 121.218 120.400 -0.272 0.000 2.425 167 D HA -0.022 4.621 4.640 0.004 0.000 0.247 167 D C 0.837 177.074 176.300 -0.105 0.000 1.147 167 D CA 0.454 54.367 54.000 -0.146 0.000 0.879 167 D CB 0.868 41.583 40.800 -0.142 0.000 1.179 167 D HN 0.574 nan 8.370 nan 0.000 0.456 168 S N 2.866 118.532 115.700 -0.057 0.000 2.489 168 S HA -0.123 4.350 4.470 0.004 0.000 0.228 168 S C 1.634 176.215 174.600 -0.032 0.000 0.995 168 S CA 0.508 58.689 58.200 -0.032 0.000 0.934 168 S CB 0.030 63.225 63.200 -0.009 0.000 0.771 168 S HN 0.495 nan 8.310 nan 0.000 0.522 169 K N 2.126 122.501 120.400 -0.041 0.000 2.078 169 K HA -0.004 4.318 4.320 0.004 0.000 0.203 169 K C 1.329 177.900 176.600 -0.048 0.000 1.043 169 K CA 1.501 57.767 56.287 -0.036 0.000 0.960 169 K CB -0.007 32.474 32.500 -0.031 0.000 0.761 169 K HN 0.475 nan 8.250 nan 0.000 0.448 170 D N -1.526 118.835 120.400 -0.065 0.000 2.433 170 D HA 0.102 4.745 4.640 0.004 0.000 0.211 170 D C -0.297 175.940 176.300 -0.105 0.000 1.114 170 D CA 0.258 54.215 54.000 -0.072 0.000 0.837 170 D CB 0.574 41.340 40.800 -0.056 0.000 0.984 170 D HN 0.098 nan 8.370 nan 0.000 0.505 171 S N -0.997 114.624 115.700 -0.132 0.000 3.382 171 S HA -0.190 4.282 4.470 0.004 0.000 0.293 171 S C 0.656 175.129 174.600 -0.213 0.000 1.262 171 S CA 1.072 59.167 58.200 -0.176 0.000 0.969 171 S CB -2.761 60.344 63.200 -0.159 0.000 1.136 171 S HN 0.856 nan 8.310 nan 0.000 0.635 172 T N -1.219 113.212 114.554 -0.205 0.000 2.862 172 T HA 0.716 5.068 4.350 0.004 0.000 0.276 172 T C -0.243 174.160 174.700 -0.495 0.000 0.974 172 T CA -0.500 61.493 62.100 -0.177 0.000 0.966 172 T CB 0.835 69.656 68.868 -0.079 0.000 1.072 172 T HN 0.192 nan 8.240 nan 0.000 0.538 173 Y N -0.826 119.260 120.300 -0.356 0.000 2.524 173 Y HA 0.649 5.201 4.550 0.004 0.000 0.344 173 Y C 0.440 175.874 175.900 -0.778 0.000 1.012 173 Y CA -0.815 56.957 58.100 -0.546 0.000 1.068 173 Y CB 2.669 40.702 38.460 -0.711 0.000 1.249 173 Y HN 0.780 nan 8.280 nan 0.000 0.468 174 S N 2.488 118.088 115.700 -0.167 0.000 2.595 174 S HA 0.719 5.191 4.470 0.004 0.000 0.281 174 S C -1.345 173.429 174.600 0.291 0.000 1.117 174 S CA -0.896 57.341 58.200 0.062 0.000 0.873 174 S CB 2.020 65.252 63.200 0.055 0.000 1.108 174 S HN 0.656 nan 8.310 nan 0.000 0.477 175 M N 2.363 122.182 119.600 0.366 0.000 2.484 175 M HA 0.554 5.036 4.480 0.004 0.000 0.289 175 M C -1.407 174.967 176.300 0.124 0.000 1.206 175 M CA -0.397 54.986 55.300 0.139 0.000 0.892 175 M CB 1.993 34.695 32.600 0.171 0.000 1.712 175 M HN 0.759 nan 8.290 nan 0.000 0.462 176 S N 1.944 117.635 115.700 -0.015 0.000 2.503 176 S HA 0.773 5.245 4.470 0.004 0.000 0.301 176 S C -0.915 173.621 174.600 -0.107 0.000 1.087 176 S CA -0.647 57.581 58.200 0.047 0.000 1.042 176 S CB 1.911 65.196 63.200 0.143 0.000 1.043 176 S HN 0.691 nan 8.310 nan 0.000 0.489 177 S N 1.442 117.130 115.700 -0.021 0.000 2.594 177 S HA 0.684 5.156 4.470 0.004 0.000 0.296 177 S C -1.159 173.578 174.600 0.228 0.000 1.124 177 S CA -0.436 57.831 58.200 0.112 0.000 1.011 177 S CB 1.186 64.516 63.200 0.216 0.000 1.016 177 S HN 0.821 nan 8.310 nan 0.000 0.485 178 T N 5.141 119.749 114.554 0.089 0.000 2.847 178 T HA 0.421 4.773 4.350 0.004 0.000 0.291 178 T C -1.058 173.497 174.700 -0.242 0.000 0.998 178 T CA -0.406 61.663 62.100 -0.052 0.000 0.967 178 T CB 1.030 69.849 68.868 -0.083 0.000 0.954 178 T HN 0.547 nan 8.240 nan 0.000 0.441 179 L N 4.174 125.056 121.223 -0.568 0.000 2.265 179 L HA 0.583 4.926 4.340 0.004 0.000 0.289 179 L C -0.288 176.336 176.870 -0.410 0.000 1.033 179 L CA 0.223 54.636 54.840 -0.711 0.000 0.814 179 L CB 0.804 42.035 42.059 -1.380 0.000 1.203 179 L HN 0.540 nan 8.230 nan 0.000 0.423 180 T N 6.751 121.150 114.554 -0.258 0.000 2.758 180 T HA 0.623 4.976 4.350 0.004 0.000 0.285 180 T C -0.136 174.493 174.700 -0.119 0.000 0.981 180 T CA -0.259 61.737 62.100 -0.174 0.000 0.965 180 T CB 0.613 69.406 68.868 -0.125 0.000 0.927 180 T HN 0.457 nan 8.240 nan 0.000 0.448 181 L N 2.152 123.321 121.223 -0.091 0.000 2.286 181 L HA 0.665 5.008 4.340 0.004 0.000 0.265 181 L C 1.082 177.950 176.870 -0.004 0.000 1.012 181 L CA -1.306 53.526 54.840 -0.015 0.000 0.818 181 L CB 1.589 43.690 42.059 0.070 0.000 1.337 181 L HN 0.599 nan 8.230 nan 0.000 0.438 182 T N -3.244 111.331 114.554 0.036 0.000 2.849 182 T HA 0.149 4.502 4.350 0.004 0.000 0.284 182 T C 0.798 175.547 174.700 0.081 0.000 1.004 182 T CA -0.558 61.564 62.100 0.038 0.000 1.021 182 T CB 1.371 70.262 68.868 0.038 0.000 1.013 182 T HN 0.703 nan 8.240 nan 0.000 0.527 183 K N 0.253 120.692 120.400 0.066 0.000 2.057 183 K HA -0.171 4.151 4.320 0.004 0.000 0.207 183 K C 1.499 178.186 176.600 0.145 0.000 1.049 183 K CA 1.726 58.081 56.287 0.113 0.000 0.931 183 K CB -0.309 32.233 32.500 0.069 0.000 0.714 183 K HN 0.602 nan 8.250 nan 0.000 0.440 184 D N 0.614 121.068 120.400 0.090 0.000 2.144 184 D HA -0.182 4.460 4.640 0.004 0.000 0.199 184 D C 1.773 178.123 176.300 0.083 0.000 0.984 184 D CA 1.117 55.160 54.000 0.071 0.000 0.834 184 D CB -0.008 40.817 40.800 0.042 0.000 0.955 184 D HN 0.450 nan 8.370 nan 0.000 0.465 185 E N -0.584 119.689 120.200 0.122 0.000 2.028 185 E HA -0.215 4.138 4.350 0.004 0.000 0.191 185 E C 2.127 178.896 176.600 0.281 0.000 0.988 185 E CA 0.573 57.076 56.400 0.171 0.000 0.799 185 E CB -0.192 29.613 29.700 0.175 0.000 0.755 185 E HN 0.236 nan 8.360 nan 0.000 0.447 186 Y N 1.696 122.092 120.300 0.160 0.000 2.151 186 Y HA -0.207 4.346 4.550 0.004 0.000 0.284 186 Y C 1.584 177.619 175.900 0.225 0.000 1.166 186 Y CA 2.115 60.335 58.100 0.201 0.000 1.163 186 Y CB -0.048 38.438 38.460 0.043 0.000 0.974 186 Y HN 0.095 nan 8.280 nan 0.000 0.511 187 E N -0.420 119.787 120.200 0.011 0.000 2.502 187 E HA -0.034 4.319 4.350 0.004 0.000 0.194 187 E C 1.696 178.231 176.600 -0.108 0.000 1.062 187 E CA 0.011 56.352 56.400 -0.098 0.000 0.867 187 E CB 0.039 29.743 29.700 0.006 0.000 0.888 187 E HN 0.502 nan 8.360 nan 0.000 0.510 188 R N 0.153 120.570 120.500 -0.139 0.000 2.317 188 R HA 0.112 4.454 4.340 0.004 0.000 0.208 188 R C 0.353 176.290 176.300 -0.606 0.000 0.914 188 R CA 0.357 56.258 56.100 -0.331 0.000 1.060 188 R CB 0.398 30.468 30.300 -0.383 0.000 1.015 188 R HN 0.166 nan 8.270 nan 0.000 0.498 189 H N -1.588 117.452 119.070 -0.051 0.000 2.894 189 H HA 0.177 4.735 4.556 0.004 0.000 0.368 189 H C 0.024 175.285 175.328 -0.112 0.000 1.181 189 H CA -0.710 55.269 56.048 -0.115 0.000 1.146 189 H CB 2.084 31.714 29.762 -0.221 0.000 1.839 189 H HN -0.161 nan 8.280 nan 0.000 0.557 190 N N -0.133 118.544 118.700 -0.038 0.000 2.724 190 N HA -0.067 4.675 4.740 0.004 0.000 0.226 190 N C 0.144 175.600 175.510 -0.089 0.000 1.030 190 N CA 0.315 53.350 53.050 -0.026 0.000 1.038 190 N CB 0.456 38.926 38.487 -0.028 0.000 1.475 190 N HN 0.352 nan 8.380 nan 0.000 0.472 191 S N -0.162 115.401 115.700 -0.228 0.000 2.489 191 S HA 0.337 4.809 4.470 0.004 0.000 0.277 191 S C -1.413 172.871 174.600 -0.527 0.000 1.230 191 S CA -0.378 57.663 58.200 -0.265 0.000 1.053 191 S CB -0.268 62.824 63.200 -0.179 0.000 0.955 191 S HN 0.234 nan 8.310 nan 0.000 0.488 192 Y N 2.638 122.679 120.300 -0.431 0.000 2.350 192 Y HA 0.418 4.971 4.550 0.004 0.000 0.338 192 Y C 0.491 176.242 175.900 -0.248 0.000 0.961 192 Y CA -0.651 57.246 58.100 -0.339 0.000 1.100 192 Y CB 2.316 40.453 38.460 -0.538 0.000 1.179 192 Y HN 0.483 nan 8.280 nan 0.000 0.454 193 T N 2.886 117.464 114.554 0.039 0.000 2.881 193 T HA 0.414 4.766 4.350 0.004 0.000 0.290 193 T C -1.006 173.570 174.700 -0.207 0.000 1.000 193 T CA -0.715 61.347 62.100 -0.064 0.000 0.978 193 T CB 0.475 69.290 68.868 -0.089 0.000 0.997 193 T HN 0.754 nan 8.240 nan 0.000 0.443 194 c N 2.506 120.859 118.600 -0.412 0.000 2.322 194 c HA 0.840 5.412 4.570 0.004 0.000 0.324 194 c C -0.169 173.683 174.090 -0.397 0.000 1.284 194 c CA -0.873 55.014 56.329 -0.737 0.000 1.606 194 c CB 0.037 41.849 42.510 -1.163 0.000 2.251 194 c HN 1.003 nan 8.230 nan 0.000 0.502 195 E N 2.707 122.694 120.200 -0.356 0.000 2.191 195 E HA 0.645 4.997 4.350 0.004 0.000 0.263 195 E C -0.847 175.641 176.600 -0.187 0.000 0.881 195 E CA -0.320 55.955 56.400 -0.208 0.000 0.757 195 E CB 1.785 31.397 29.700 -0.146 0.000 1.147 195 E HN 1.052 nan 8.360 nan 0.000 0.414 196 A N 3.455 126.186 122.820 -0.149 0.000 2.330 196 A HA 0.587 4.910 4.320 0.004 0.000 0.327 196 A C -0.593 176.942 177.584 -0.082 0.000 1.155 196 A CA -0.590 51.368 52.037 -0.131 0.000 0.803 196 A CB 1.725 20.629 19.000 -0.159 0.000 1.208 196 A HN 0.549 nan 8.150 nan 0.000 0.477 197 T N 3.021 117.537 114.554 -0.063 0.000 2.770 197 T HA 0.547 4.899 4.350 0.004 0.000 0.283 197 T C -0.691 174.009 174.700 0.000 0.000 0.988 197 T CA -0.066 62.014 62.100 -0.033 0.000 0.957 197 T CB 0.211 69.056 68.868 -0.038 0.000 0.930 197 T HN 0.696 nan 8.240 nan 0.000 0.443 198 H N 2.038 121.046 119.070 -0.104 0.000 3.012 198 H HA 0.248 4.806 4.556 0.004 0.000 0.367 198 H C 0.580 175.873 175.328 -0.058 0.000 1.211 198 H CA -0.741 55.242 56.048 -0.108 0.000 1.139 198 H CB 1.917 31.591 29.762 -0.146 0.000 1.838 198 H HN 0.632 nan 8.280 nan 0.000 0.550 199 K N 0.454 120.511 120.400 -0.571 0.000 2.442 199 K HA -0.081 4.241 4.320 0.004 0.000 0.198 199 K C 1.156 177.690 176.600 -0.110 0.000 1.042 199 K CA 1.804 57.922 56.287 -0.282 0.000 0.958 199 K CB -0.060 32.264 32.500 -0.293 0.000 0.766 199 K HN 0.461 nan 8.250 nan 0.000 0.474 200 T N -1.659 112.907 114.554 0.020 0.000 3.072 200 T HA -0.048 4.304 4.350 0.004 0.000 0.266 200 T C 0.768 175.517 174.700 0.081 0.000 1.127 200 T CA 0.285 62.463 62.100 0.129 0.000 1.107 200 T CB -0.250 68.773 68.868 0.258 0.000 0.910 200 T HN 0.301 nan 8.240 nan 0.000 0.513 201 S N -0.697 115.036 115.700 0.055 0.000 2.548 201 S HA 0.465 4.937 4.470 0.004 0.000 0.276 201 S C 0.578 175.182 174.600 0.006 0.000 1.129 201 S CA -0.197 58.021 58.200 0.030 0.000 0.931 201 S CB 1.701 64.920 63.200 0.032 0.000 1.068 201 S HN 0.080 nan 8.310 nan 0.000 0.480 202 T N 1.774 116.328 114.554 0.000 0.000 3.055 202 T HA 0.200 4.552 4.350 0.004 0.000 0.265 202 T C 0.440 175.133 174.700 -0.011 0.000 1.111 202 T CA 0.738 62.833 62.100 -0.009 0.000 1.118 202 T CB -0.338 68.526 68.868 -0.008 0.000 0.909 202 T HN 0.608 nan 8.240 nan 0.000 0.501 203 S N 2.570 118.265 115.700 -0.008 0.000 2.472 203 S HA 0.583 5.055 4.470 0.004 0.000 0.303 203 S C -2.681 171.910 174.600 -0.016 0.000 1.099 203 S CA -1.165 57.027 58.200 -0.013 0.000 1.077 203 S CB 1.766 64.959 63.200 -0.011 0.000 1.031 203 S HN 0.245 nan 8.310 nan 0.000 0.487 204 P HA 0.174 nan 4.420 nan 0.000 0.267 204 P C -0.853 176.424 177.300 -0.037 0.000 1.200 204 P CA -0.165 62.914 63.100 -0.035 0.000 0.772 204 P CB 0.203 31.875 31.700 -0.047 0.000 0.855 205 I N 1.860 122.402 120.570 -0.047 0.000 2.325 205 I HA 0.178 4.350 4.170 0.004 0.000 0.291 205 I C -0.045 176.028 176.117 -0.074 0.000 1.019 205 I CA -0.257 61.014 61.300 -0.050 0.000 1.302 205 I CB 0.887 38.858 38.000 -0.048 0.000 1.401 205 I HN -0.027 nan 8.210 nan 0.000 0.485 206 V N 7.104 126.980 119.914 -0.065 0.000 2.448 206 V HA 0.493 4.615 4.120 0.004 0.000 0.295 206 V C -0.068 175.984 176.094 -0.069 0.000 1.025 206 V CA -0.787 61.465 62.300 -0.079 0.000 0.859 206 V CB 1.646 33.431 31.823 -0.064 0.000 0.988 206 V HN 0.526 nan 8.190 nan 0.000 0.431 207 K N 2.779 123.124 120.400 -0.090 0.000 2.324 207 K HA 0.810 5.132 4.320 0.004 0.000 0.253 207 K C -0.900 175.675 176.600 -0.042 0.000 0.932 207 K CA -0.434 55.818 56.287 -0.059 0.000 0.799 207 K CB 2.316 34.776 32.500 -0.067 0.000 1.154 207 K HN 0.684 nan 8.250 nan 0.000 0.425 208 S N 1.281 116.989 115.700 0.013 0.000 2.607 208 S HA 0.761 5.234 4.470 0.004 0.000 0.273 208 S C -1.304 173.390 174.600 0.156 0.000 1.148 208 S CA -0.868 57.346 58.200 0.023 0.000 0.833 208 S CB 1.201 64.381 63.200 -0.033 0.000 1.130 208 S HN 0.520 nan 8.310 nan 0.000 0.470 209 F N -0.568 119.441 119.950 0.099 0.000 2.662 209 F HA 0.717 5.246 4.527 0.004 0.000 0.312 209 F C -1.210 174.681 175.800 0.152 0.000 1.113 209 F CA -1.003 57.057 58.000 0.099 0.000 0.951 209 F CB 1.067 40.121 39.000 0.090 0.000 1.344 209 F HN 0.299 nan 8.300 nan 0.000 0.462 210 N N 2.057 120.909 118.700 0.254 0.000 2.444 210 N HA 0.265 5.008 4.740 0.004 0.000 0.262 210 N C 0.716 176.442 175.510 0.360 0.000 0.974 210 N CA -0.606 52.549 53.050 0.175 0.000 0.933 210 N CB 2.152 40.700 38.487 0.101 0.000 1.137 210 N HN 0.871 nan 8.380 nan 0.000 0.498 211 R N 3.019 123.744 120.500 0.375 0.000 2.133 211 R HA -0.135 4.208 4.340 0.004 0.000 0.247 211 R C 0.679 177.095 176.300 0.193 0.000 1.151 211 R CA 1.730 58.045 56.100 0.358 0.000 0.971 211 R CB 0.007 30.378 30.300 0.118 0.000 0.866 211 R HN 0.558 nan 8.270 nan 0.000 0.447 212 N N -0.496 118.279 118.700 0.125 0.000 2.520 212 N HA -0.088 4.654 4.740 0.004 0.000 0.185 212 N C -0.050 175.507 175.510 0.078 0.000 1.068 212 N CA 0.304 53.400 53.050 0.076 0.000 0.911 212 N CB 0.202 38.716 38.487 0.046 0.000 0.961 212 N HN 0.307 nan 8.380 nan 0.000 0.446 213 E N 0.000 120.266 120.200 0.109 0.000 2.725 213 E HA 0.000 4.352 4.350 0.004 0.000 0.291 213 E CA 0.000 56.457 56.400 0.095 0.000 0.976 213 E CB 0.000 29.761 29.700 0.101 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440