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 2iww_1_B DATA FIRST_RESID 4 DATA SEQUENCE NDWHFNIGAM YEIENVEGYG EDMDGLAEPS VYFNAANGPW RIALAYYQEG DATA SEQUENCE PVDYSAGKRG TWFDRPELEV HYQFLENDDF SFGLTGGFRN YGYHYVDEPG DATA SEQUENCE KDTANMQRWK IAPDWDVKLT DDLRFNGWLS MYKFANDLNT TGYADTRVET DATA SEQUENCE ETGLQYTFNE TVALRVNYYL ERGFNMDDSR NNGEFSTQEI RAYLPLTLGN DATA SEQUENCE HSVTPYTRIG LDRWSNWDWQ DDIEREGHDF NRVGLFYGYD FQNGLSVSLE DATA SEQUENCE YAFEWQDHDE GDSDKFHYAG VGVNYSF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.439 175.510 -0.119 0.000 1.280 4 N CA 0.000 52.976 53.050 -0.124 0.000 0.885 4 N CB 0.000 38.408 38.487 -0.132 0.000 1.341 5 D N -0.638 119.704 120.400 -0.095 0.000 2.400 5 D HA 0.175 4.891 4.640 0.126 0.000 0.238 5 D C -0.771 175.414 176.300 -0.191 0.000 1.157 5 D CA 0.386 54.351 54.000 -0.059 0.000 0.889 5 D CB 0.362 41.116 40.800 -0.076 0.000 1.199 5 D HN 0.188 nan 8.370 nan 0.000 0.436 6 W N 1.601 122.807 121.300 -0.157 0.000 2.520 6 W HA 0.293 5.028 4.660 0.125 0.000 0.323 6 W C 0.432 176.530 176.519 -0.702 0.000 1.062 6 W CA -0.589 56.544 57.345 -0.353 0.000 1.215 6 W CB 1.052 30.409 29.460 -0.172 0.000 1.340 6 W HN 0.236 nan 8.180 nan 0.000 0.516 7 H N 2.490 121.174 119.070 -0.644 0.000 2.524 7 H HA 0.512 5.144 4.556 0.127 0.000 0.353 7 H C -1.205 173.511 175.328 -1.019 0.000 1.136 7 H CA -0.880 54.769 56.048 -0.665 0.000 1.193 7 H CB 1.475 31.029 29.762 -0.348 0.000 1.558 7 H HN 0.274 nan 8.280 nan 0.000 0.515 8 F N 0.986 120.881 119.950 -0.092 0.000 2.588 8 F HA 0.340 4.943 4.527 0.125 0.000 0.310 8 F C -0.236 175.178 175.800 -0.643 0.000 1.082 8 F CA -0.867 56.890 58.000 -0.405 0.000 0.929 8 F CB 1.544 40.259 39.000 -0.474 0.000 1.254 8 F HN 0.361 nan 8.300 nan 0.000 0.455 9 N N 1.644 120.197 118.700 -0.245 0.000 2.229 9 N HA 0.782 5.598 4.740 0.126 0.000 0.298 9 N C -1.597 173.984 175.510 0.117 0.000 1.114 9 N CA -0.832 52.168 53.050 -0.084 0.000 0.776 9 N CB 2.734 41.260 38.487 0.064 0.000 1.501 9 N HN 0.680 nan 8.380 nan 0.000 0.474 10 I N -2.191 118.516 120.570 0.229 0.000 2.828 10 I HA 1.018 5.264 4.170 0.126 0.000 0.302 10 I C -0.337 175.629 176.117 -0.252 0.000 1.101 10 I CA -0.741 60.611 61.300 0.087 0.000 1.031 10 I CB 2.272 40.457 38.000 0.308 0.000 1.231 10 I HN 0.533 nan 8.210 nan 0.000 0.427 11 G N 2.840 111.085 108.800 -0.926 0.000 2.576 11 G HA2 0.751 4.787 3.960 0.126 0.000 0.290 11 G HA3 0.751 4.787 3.960 0.126 0.000 0.290 11 G C -2.167 172.384 174.900 -0.581 0.000 1.442 11 G CA -0.431 44.194 45.100 -0.792 0.000 0.792 11 G HN 1.068 nan 8.290 nan 0.000 0.491 12 A N 0.389 123.166 122.820 -0.072 0.000 2.359 12 A HA 0.834 5.229 4.320 0.126 0.000 0.303 12 A C -0.654 177.063 177.584 0.221 0.000 1.066 12 A CA -0.460 51.629 52.037 0.086 0.000 0.730 12 A CB 1.684 20.715 19.000 0.052 0.000 1.211 12 A HN 0.957 nan 8.150 nan 0.000 0.439 13 M N 2.461 122.227 119.600 0.277 0.000 2.464 13 M HA 0.599 5.155 4.480 0.126 0.000 0.308 13 M C -2.082 174.391 176.300 0.288 0.000 1.127 13 M CA -0.685 54.785 55.300 0.285 0.000 0.913 13 M CB 2.039 34.820 32.600 0.302 0.000 1.689 13 M HN 0.794 nan 8.290 nan 0.000 0.445 14 Y N 3.312 123.680 120.300 0.113 0.000 2.326 14 Y HA 0.475 5.117 4.550 0.152 0.000 0.329 14 Y C -1.204 174.738 175.900 0.069 0.000 0.973 14 Y CA -0.426 57.714 58.100 0.066 0.000 1.162 14 Y CB 1.250 39.730 38.460 0.034 0.000 1.147 14 Y HN 0.674 nan 8.280 nan 0.000 0.456 15 E N 5.816 125.788 120.200 -0.380 0.000 2.281 15 E HA 0.604 5.029 4.350 0.126 0.000 0.262 15 E C -1.598 174.740 176.600 -0.438 0.000 0.933 15 E CA -1.223 55.022 56.400 -0.258 0.000 0.809 15 E CB 3.388 33.170 29.700 0.138 0.000 1.242 15 E HN 0.645 nan 8.360 nan 0.000 0.418 16 I N 0.260 120.686 120.570 -0.240 0.000 2.802 16 I HA 0.286 4.531 4.170 0.126 0.000 0.298 16 I C -1.673 174.481 176.117 0.062 0.000 1.176 16 I CA -0.317 60.900 61.300 -0.138 0.000 1.025 16 I CB 1.846 39.754 38.000 -0.153 0.000 1.243 16 I HN 0.485 nan 8.210 nan 0.000 0.424 17 E N 5.166 125.432 120.200 0.109 0.000 2.274 17 E HA 0.391 4.817 4.350 0.126 0.000 0.269 17 E C -1.553 175.137 176.600 0.150 0.000 0.891 17 E CA -0.898 55.609 56.400 0.178 0.000 0.784 17 E CB 1.815 31.637 29.700 0.204 0.000 1.225 17 E HN 0.448 nan 8.360 nan 0.000 0.412 18 N N 0.707 119.497 118.700 0.150 0.000 2.457 18 N HA 0.587 5.402 4.740 0.126 0.000 0.290 18 N C -1.132 174.377 175.510 -0.003 0.000 1.232 18 N CA -0.670 52.444 53.050 0.107 0.000 0.852 18 N CB 2.117 40.691 38.487 0.144 0.000 1.313 18 N HN 0.297 nan 8.380 nan 0.000 0.522 19 V N -2.484 117.360 119.914 -0.116 0.000 2.789 19 V HA 0.615 4.811 4.120 0.126 0.000 0.311 19 V C -0.211 175.760 176.094 -0.204 0.000 1.073 19 V CA -0.837 61.214 62.300 -0.414 0.000 0.921 19 V CB 1.928 33.461 31.823 -0.483 0.000 1.009 19 V HN 0.511 nan 8.190 nan 0.000 0.426 20 E N 2.340 122.409 120.200 -0.219 0.000 2.319 20 E HA 0.564 4.990 4.350 0.126 0.000 0.268 20 E C 0.516 177.084 176.600 -0.052 0.000 1.050 20 E CA 0.088 56.463 56.400 -0.041 0.000 0.878 20 E CB 2.046 31.782 29.700 0.061 0.000 1.066 20 E HN 0.979 nan 8.360 nan 0.000 0.406 21 G N 0.512 109.335 108.800 0.039 0.000 3.387 21 G HA2 -0.036 4.000 3.960 0.126 0.000 0.195 21 G HA3 -0.036 4.000 3.960 0.126 0.000 0.195 21 G C 0.263 175.244 174.900 0.136 0.000 1.853 21 G CA 0.164 45.362 45.100 0.164 0.000 0.879 21 G HN 0.493 nan 8.290 nan 0.000 0.651 22 Y N 0.259 120.564 120.300 0.007 0.000 2.301 22 Y HA 0.298 4.939 4.550 0.151 0.000 0.295 22 Y C 2.269 178.172 175.900 0.005 0.000 1.119 22 Y CA 1.206 59.311 58.100 0.009 0.000 1.162 22 Y CB 0.412 38.875 38.460 0.006 0.000 1.046 22 Y HN 0.488 nan 8.280 nan 0.000 0.538 23 G N -1.555 107.322 108.800 0.129 0.000 3.302 23 G HA2 0.066 4.102 3.960 0.126 0.000 0.137 23 G HA3 0.066 4.102 3.960 0.126 0.000 0.137 23 G C -0.681 174.264 174.900 0.075 0.000 1.353 23 G CA -0.287 44.893 45.100 0.134 0.000 0.965 23 G HN 0.005 nan 8.290 nan 0.000 0.564 24 E N 1.333 121.561 120.200 0.046 0.000 2.165 24 E HA 0.403 4.828 4.350 0.126 0.000 0.266 24 E C -1.726 174.889 176.600 0.026 0.000 0.889 24 E CA -0.572 55.849 56.400 0.035 0.000 0.756 24 E CB 1.687 31.399 29.700 0.020 0.000 1.131 24 E HN 0.158 nan 8.360 nan 0.000 0.411 25 D N 4.303 124.713 120.400 0.018 0.000 2.175 25 D HA 0.257 4.973 4.640 0.126 0.000 0.248 25 D C -0.520 175.789 176.300 0.016 0.000 1.047 25 D CA -0.383 53.622 54.000 0.009 0.000 0.883 25 D CB 0.928 41.714 40.800 -0.023 0.000 1.180 25 D HN 0.460 nan 8.370 nan 0.000 0.438 26 M N 1.656 121.280 119.600 0.040 0.000 2.023 26 M HA 0.389 4.945 4.480 0.126 0.000 0.325 26 M C -0.692 175.664 176.300 0.093 0.000 0.963 26 M CA -0.640 54.696 55.300 0.059 0.000 0.928 26 M CB 1.509 34.147 32.600 0.065 0.000 1.429 26 M HN 0.038 nan 8.290 nan 0.000 0.404 27 D N 2.014 122.471 120.400 0.095 0.000 2.640 27 D HA 0.369 5.085 4.640 0.126 0.000 0.282 27 D C -0.242 176.102 176.300 0.074 0.000 1.558 27 D CA 0.371 54.408 54.000 0.062 0.000 0.820 27 D CB 0.952 41.777 40.800 0.042 0.000 1.243 27 D HN 1.004 nan 8.370 nan 0.000 0.456 28 G N 0.433 109.294 108.800 0.101 0.000 2.326 28 G HA2 0.288 4.323 3.960 0.126 0.000 0.299 28 G HA3 0.288 4.323 3.960 0.126 0.000 0.299 28 G C -1.693 173.281 174.900 0.124 0.000 1.643 28 G CA -0.977 44.186 45.100 0.105 0.000 0.916 28 G HN 0.106 nan 8.290 nan 0.000 0.700 29 L N 1.124 122.419 121.223 0.121 0.000 2.387 29 L HA 0.952 5.368 4.340 0.126 0.000 0.266 29 L C 0.846 177.738 176.870 0.038 0.000 1.059 29 L CA -0.275 54.629 54.840 0.107 0.000 0.801 29 L CB 1.707 43.856 42.059 0.150 0.000 1.223 29 L HN 1.434 nan 8.230 nan 0.000 0.456 30 A N 1.368 124.183 122.820 -0.009 0.000 2.422 30 A HA 0.775 5.170 4.320 0.126 0.000 0.302 30 A C -0.976 176.511 177.584 -0.162 0.000 1.041 30 A CA -0.460 51.516 52.037 -0.102 0.000 0.708 30 A CB 0.939 19.952 19.000 0.022 0.000 1.257 30 A HN 0.708 nan 8.150 nan 0.000 0.414 31 E N 2.710 122.747 120.200 -0.271 0.000 2.873 31 E HA 0.308 4.734 4.350 0.126 0.000 0.232 31 E C -2.804 173.674 176.600 -0.203 0.000 1.123 31 E CA -1.594 54.609 56.400 -0.327 0.000 0.809 31 E CB 1.540 31.125 29.700 -0.192 0.000 1.366 31 E HN 0.410 nan 8.360 nan 0.000 0.400 32 P HA 0.055 nan 4.420 nan 0.000 0.269 32 P C -0.695 176.592 177.300 -0.021 0.000 1.215 32 P CA -0.100 63.072 63.100 0.121 0.000 0.780 32 P CB 0.960 32.700 31.700 0.068 0.000 0.898 33 S N -0.377 115.399 115.700 0.128 0.000 2.586 33 S HA 0.635 5.180 4.470 0.126 0.000 0.277 33 S C -0.923 173.824 174.600 0.245 0.000 1.131 33 S CA -0.801 57.513 58.200 0.190 0.000 0.848 33 S CB 0.635 64.009 63.200 0.290 0.000 1.091 33 S HN 0.387 nan 8.310 nan 0.000 0.453 34 V N -0.837 119.245 119.914 0.279 0.000 3.078 34 V HA 1.013 5.209 4.120 0.126 0.000 0.311 34 V C -1.225 175.052 176.094 0.304 0.000 1.138 34 V CA -1.097 61.328 62.300 0.208 0.000 1.007 34 V CB 0.937 32.838 31.823 0.131 0.000 1.045 34 V HN 1.671 nan 8.190 nan 0.000 0.432 35 Y N 1.425 121.838 120.300 0.187 0.000 2.597 35 Y HA 0.888 5.512 4.550 0.124 0.000 0.340 35 Y C -1.442 174.618 175.900 0.266 0.000 1.097 35 Y CA -1.822 56.394 58.100 0.194 0.000 1.037 35 Y CB 1.865 40.402 38.460 0.129 0.000 1.305 35 Y HN 0.937 nan 8.280 nan 0.000 0.463 36 F N 2.743 122.847 119.950 0.256 0.000 2.578 36 F HA 0.768 5.370 4.527 0.125 0.000 0.311 36 F C -1.886 174.063 175.800 0.249 0.000 1.094 36 F CA -0.688 57.440 58.000 0.213 0.000 0.923 36 F CB 1.967 41.060 39.000 0.155 0.000 1.230 36 F HN 0.872 nan 8.300 nan 0.000 0.450 37 N N 3.372 121.582 118.700 -0.817 0.000 2.525 37 N HA 0.859 5.675 4.740 0.126 0.000 0.270 37 N C -2.059 172.936 175.510 -0.859 0.000 1.321 37 N CA -0.866 51.698 53.050 -0.810 0.000 0.797 37 N CB 2.289 40.619 38.487 -0.260 0.000 1.529 37 N HN 0.861 nan 8.380 nan 0.000 0.491 38 A N -0.486 122.095 122.820 -0.398 0.000 2.520 38 A HA 0.906 5.302 4.320 0.126 0.000 0.298 38 A C -0.077 177.544 177.584 0.062 0.000 1.051 38 A CA -0.170 51.851 52.037 -0.026 0.000 0.690 38 A CB 1.035 20.311 19.000 0.461 0.000 1.281 38 A HN 1.905 nan 8.150 nan 0.000 0.402 39 A N 1.606 124.416 122.820 -0.018 0.000 3.292 39 A HA 0.041 4.437 4.320 0.126 0.000 0.199 39 A C -0.165 177.213 177.584 -0.343 0.000 2.387 39 A CA 0.546 52.484 52.037 -0.165 0.000 1.688 39 A CB -1.621 17.189 19.000 -0.316 0.000 0.301 39 A HN 1.733 nan 8.150 nan 0.000 0.557 40 N N -0.914 117.447 118.700 -0.565 0.000 2.480 40 N HA 0.531 5.346 4.740 0.126 0.000 0.289 40 N C 0.339 175.596 175.510 -0.422 0.000 1.073 40 N CA 1.066 53.564 53.050 -0.920 0.000 0.885 40 N CB 1.446 38.531 38.487 -2.338 0.000 1.421 40 N HN 1.790 nan 8.380 nan 0.000 0.503 41 G N 3.327 111.958 108.800 -0.281 0.000 2.484 41 G HA2 -0.215 3.820 3.960 0.126 0.000 0.225 41 G HA3 -0.215 3.820 3.960 0.126 0.000 0.225 41 G C -1.858 172.968 174.900 -0.123 0.000 1.250 41 G CA -0.156 44.856 45.100 -0.145 0.000 0.926 41 G HN 0.531 nan 8.290 nan 0.000 0.581 42 P HA 0.150 nan 4.420 nan 0.000 0.249 42 P C -0.333 176.788 177.300 -0.299 0.000 1.241 42 P CA 0.613 63.540 63.100 -0.288 0.000 0.781 42 P CB -0.085 31.340 31.700 -0.458 0.000 1.088 43 W N 1.042 122.325 121.300 -0.028 0.000 2.349 43 W HA 0.463 5.198 4.660 0.126 0.000 0.309 43 W C 0.683 177.190 176.519 -0.021 0.000 1.083 43 W CA -0.692 56.656 57.345 0.005 0.000 1.224 43 W CB 1.338 30.784 29.460 -0.024 0.000 1.256 43 W HN -0.260 nan 8.180 nan 0.000 0.461 44 R N 3.188 123.846 120.500 0.263 0.000 2.437 44 R HA 0.585 5.001 4.340 0.126 0.000 0.310 44 R C -1.192 175.234 176.300 0.211 0.000 0.955 44 R CA -0.959 55.239 56.100 0.162 0.000 0.851 44 R CB 1.149 31.492 30.300 0.071 0.000 1.161 44 R HN 0.457 nan 8.270 nan 0.000 0.446 45 I N 2.611 123.283 120.570 0.169 0.000 2.377 45 I HA 0.480 4.725 4.170 0.126 0.000 0.293 45 I C -0.520 175.639 176.117 0.071 0.000 0.987 45 I CA -0.012 61.390 61.300 0.170 0.000 1.185 45 I CB 2.067 40.210 38.000 0.238 0.000 1.341 45 I HN 0.670 nan 8.210 nan 0.000 0.455 46 A N 7.434 130.312 122.820 0.096 0.000 2.422 46 A HA 0.927 5.323 4.320 0.126 0.000 0.302 46 A C -1.454 176.225 177.584 0.160 0.000 1.041 46 A CA -0.543 51.536 52.037 0.069 0.000 0.708 46 A CB 1.501 20.512 19.000 0.020 0.000 1.257 46 A HN 0.538 nan 8.150 nan 0.000 0.414 47 L N -0.679 120.688 121.223 0.239 0.000 2.409 47 L HA 1.020 5.435 4.340 0.126 0.000 0.262 47 L C -0.340 176.695 176.870 0.275 0.000 0.992 47 L CA -0.789 54.201 54.840 0.249 0.000 0.817 47 L CB 0.667 42.883 42.059 0.260 0.000 1.350 47 L HN 1.187 nan 8.230 nan 0.000 0.411 48 A N 1.515 124.475 122.820 0.233 0.000 2.515 48 A HA 0.769 5.165 4.320 0.126 0.000 0.298 48 A C -2.197 175.554 177.584 0.279 0.000 1.059 48 A CA -0.502 51.687 52.037 0.253 0.000 0.698 48 A CB 2.066 21.163 19.000 0.163 0.000 1.289 48 A HN 0.799 nan 8.150 nan 0.000 0.404 49 Y N 1.106 121.498 120.300 0.154 0.000 2.373 49 Y HA 0.633 5.261 4.550 0.129 0.000 0.336 49 Y C -1.436 174.562 175.900 0.164 0.000 0.979 49 Y CA -0.618 57.556 58.100 0.123 0.000 1.080 49 Y CB 1.640 40.150 38.460 0.083 0.000 1.190 49 Y HN 0.823 nan 8.280 nan 0.000 0.446 50 Y N 5.237 125.188 120.300 -0.582 0.000 2.576 50 Y HA 0.598 5.220 4.550 0.120 0.000 0.346 50 Y C -1.533 173.987 175.900 -0.634 0.000 1.018 50 Y CA -0.632 57.220 58.100 -0.413 0.000 1.050 50 Y CB 1.952 40.268 38.460 -0.239 0.000 1.280 50 Y HN 0.693 nan 8.280 nan 0.000 0.474 51 Q N 3.737 122.894 119.800 -1.073 0.000 2.386 51 Q HA 0.354 4.770 4.340 0.126 0.000 0.274 51 Q C -2.247 173.187 176.000 -0.945 0.000 1.011 51 Q CA -0.762 54.548 55.803 -0.822 0.000 0.867 51 Q CB 2.227 30.691 28.738 -0.457 0.000 1.409 51 Q HN 0.823 nan 8.270 nan 0.000 0.395 52 E N 1.884 121.603 120.200 -0.802 0.000 2.263 52 E HA 0.760 5.186 4.350 0.126 0.000 0.268 52 E C -1.375 175.125 176.600 -0.167 0.000 0.884 52 E CA -0.637 55.450 56.400 -0.521 0.000 0.766 52 E CB 1.833 31.206 29.700 -0.545 0.000 1.196 52 E HN 0.822 nan 8.360 nan 0.000 0.416 53 G N 3.295 112.074 108.800 -0.035 0.000 2.559 53 G HA2 0.435 4.471 3.960 0.126 0.000 0.291 53 G HA3 0.435 4.471 3.960 0.126 0.000 0.291 53 G C -3.062 171.881 174.900 0.072 0.000 1.424 53 G CA -1.057 44.097 45.100 0.091 0.000 0.786 53 G HN 0.354 nan 8.290 nan 0.000 0.485 54 P HA 0.284 nan 4.420 nan 0.000 0.271 54 P C 0.152 177.494 177.300 0.071 0.000 1.244 54 P CA -0.456 62.718 63.100 0.123 0.000 0.793 54 P CB 0.575 32.392 31.700 0.196 0.000 0.984 55 V N 1.406 121.402 119.914 0.135 0.000 2.485 55 V HA -0.047 4.149 4.120 0.126 0.000 0.287 55 V C 0.193 176.361 176.094 0.124 0.000 1.022 55 V CA 0.585 62.960 62.300 0.125 0.000 1.067 55 V CB -0.701 31.207 31.823 0.142 0.000 0.967 55 V HN 0.492 nan 8.190 nan 0.000 0.479 56 D N 4.518 124.938 120.400 0.032 0.000 2.429 56 D HA 0.059 4.775 4.640 0.126 0.000 0.253 56 D C 0.440 176.729 176.300 -0.018 0.000 1.294 56 D CA 0.241 54.195 54.000 -0.077 0.000 1.063 56 D CB -0.167 40.578 40.800 -0.091 0.000 1.096 56 D HN 0.752 nan 8.370 nan 0.000 0.516 57 Y N -0.919 119.377 120.300 -0.006 0.000 2.746 57 Y HA 0.393 5.011 4.550 0.114 0.000 0.312 57 Y C -0.144 175.752 175.900 -0.006 0.000 1.117 57 Y CA -1.083 57.017 58.100 -0.001 0.000 1.324 57 Y CB -0.326 38.142 38.460 0.013 0.000 1.173 57 Y HN -0.136 nan 8.280 nan 0.000 0.529 58 S N 1.275 116.854 115.700 -0.202 0.000 2.422 58 S HA 0.452 4.998 4.470 0.126 0.000 0.283 58 S C 1.229 175.782 174.600 -0.078 0.000 1.163 58 S CA -0.017 58.048 58.200 -0.224 0.000 1.054 58 S CB 1.310 64.349 63.200 -0.268 0.000 0.967 58 S HN 0.719 nan 8.310 nan 0.000 0.499 59 A N 3.481 126.289 122.820 -0.019 0.000 1.929 59 A HA 0.476 4.872 4.320 0.126 0.000 0.216 59 A C 1.142 178.716 177.584 -0.016 0.000 1.176 59 A CA 0.892 52.930 52.037 0.002 0.000 0.628 59 A CB -0.318 18.706 19.000 0.040 0.000 0.816 59 A HN 0.912 nan 8.150 nan 0.000 0.444 60 G N -2.792 105.994 108.800 -0.023 0.000 2.579 60 G HA2 0.493 4.528 3.960 0.126 0.000 0.292 60 G HA3 0.493 4.528 3.960 0.126 0.000 0.292 60 G C -0.574 174.320 174.900 -0.009 0.000 1.484 60 G CA -0.153 44.926 45.100 -0.035 0.000 0.813 60 G HN 0.086 nan 8.290 nan 0.000 0.515 61 K N -0.930 119.486 120.400 0.026 0.000 3.053 61 K HA -0.099 4.297 4.320 0.126 0.000 0.230 61 K C -0.095 176.481 176.600 -0.041 0.000 1.316 61 K CA 0.187 56.509 56.287 0.059 0.000 0.706 61 K CB -1.031 31.534 32.500 0.107 0.000 2.114 61 K HN 0.742 nan 8.250 nan 0.000 0.560 62 R N 0.413 120.906 120.500 -0.011 0.000 2.483 62 R HA 0.388 4.804 4.340 0.126 0.000 0.303 62 R C 0.515 176.915 176.300 0.167 0.000 0.987 62 R CA -0.020 56.036 56.100 -0.074 0.000 0.881 62 R CB 1.330 31.553 30.300 -0.128 0.000 1.177 62 R HN 0.221 nan 8.270 nan 0.000 0.451 63 G N 1.343 110.265 108.800 0.202 0.000 2.750 63 G HA2 -0.055 3.981 3.960 0.126 0.000 0.250 63 G HA3 -0.055 3.981 3.960 0.126 0.000 0.250 63 G C -0.359 174.715 174.900 0.290 0.000 1.230 63 G CA -0.307 44.942 45.100 0.247 0.000 0.883 63 G HN 0.539 nan 8.290 nan 0.000 0.573 64 T N 1.890 116.597 114.554 0.256 0.000 2.765 64 T HA 0.087 4.512 4.350 0.126 0.000 0.275 64 T C 0.204 175.082 174.700 0.298 0.000 1.007 64 T CA 0.902 63.127 62.100 0.207 0.000 1.175 64 T CB -0.319 68.684 68.868 0.225 0.000 0.993 64 T HN 0.493 nan 8.240 nan 0.000 0.510 65 W N 3.699 125.073 121.300 0.124 0.000 2.958 65 W HA 0.762 5.495 4.660 0.121 0.000 0.339 65 W C -1.402 175.203 176.519 0.144 0.000 1.174 65 W CA -2.054 55.335 57.345 0.074 0.000 1.064 65 W CB 0.934 30.346 29.460 -0.081 0.000 1.471 65 W HN 0.534 nan 8.180 nan 0.000 0.599 66 F N 0.403 120.422 119.950 0.115 0.000 2.665 66 F HA 0.431 5.032 4.527 0.123 0.000 0.308 66 F C -1.228 174.586 175.800 0.023 0.000 1.112 66 F CA -1.274 56.572 58.000 -0.256 0.000 0.972 66 F CB 1.130 39.611 39.000 -0.865 0.000 1.295 66 F HN 0.329 nan 8.300 nan 0.000 0.440 67 D N 2.019 122.438 120.400 0.032 0.000 2.384 67 D HA 0.526 5.242 4.640 0.126 0.000 0.250 67 D C -1.051 175.205 176.300 -0.074 0.000 1.029 67 D CA -0.735 53.228 54.000 -0.063 0.000 0.990 67 D CB 2.447 43.371 40.800 0.208 0.000 1.175 67 D HN 0.912 nan 8.370 nan 0.000 0.532 68 R N 0.772 121.118 120.500 -0.258 0.000 2.857 68 R HA 0.266 4.681 4.340 0.126 0.000 0.216 68 R C -2.790 173.404 176.300 -0.177 0.000 1.555 68 R CA -1.066 54.893 56.100 -0.235 0.000 1.408 68 R CB 0.867 31.028 30.300 -0.231 0.000 1.553 68 R HN 0.254 nan 8.270 nan 0.000 0.708 69 P HA -0.076 nan 4.420 nan 0.000 0.266 69 P C -1.067 176.256 177.300 0.038 0.000 1.186 69 P CA 0.442 63.632 63.100 0.150 0.000 0.767 69 P CB 0.654 32.489 31.700 0.224 0.000 0.820 70 E N 1.684 121.939 120.200 0.092 0.000 2.308 70 E HA 0.579 5.005 4.350 0.126 0.000 0.275 70 E C -1.994 174.685 176.600 0.132 0.000 0.890 70 E CA -0.842 55.590 56.400 0.054 0.000 0.754 70 E CB 1.141 30.829 29.700 -0.020 0.000 1.207 70 E HN 0.202 nan 8.360 nan 0.000 0.426 71 L N 2.820 124.138 121.223 0.157 0.000 2.401 71 L HA 0.620 5.036 4.340 0.126 0.000 0.266 71 L C -1.629 175.321 176.870 0.132 0.000 0.991 71 L CA -0.041 54.892 54.840 0.154 0.000 0.818 71 L CB 1.802 43.953 42.059 0.152 0.000 1.321 71 L HN 0.654 nan 8.230 nan 0.000 0.413 72 E N 3.390 123.663 120.200 0.121 0.000 2.392 72 E HA 0.604 5.030 4.350 0.126 0.000 0.279 72 E C -1.812 174.872 176.600 0.141 0.000 0.964 72 E CA -0.978 55.491 56.400 0.116 0.000 0.777 72 E CB 2.790 32.533 29.700 0.072 0.000 1.249 72 E HN 0.482 nan 8.360 nan 0.000 0.449 73 V N 0.341 120.353 119.914 0.163 0.000 2.656 73 V HA 0.587 4.783 4.120 0.126 0.000 0.307 73 V C -1.671 174.540 176.094 0.195 0.000 1.051 73 V CA -0.405 62.023 62.300 0.213 0.000 0.893 73 V CB 1.751 33.739 31.823 0.274 0.000 0.999 73 V HN 0.824 nan 8.190 nan 0.000 0.426 74 H N 4.524 123.648 119.070 0.091 0.000 2.495 74 H HA 0.557 5.189 4.556 0.127 0.000 0.348 74 H C -1.825 173.463 175.328 -0.067 0.000 1.113 74 H CA -0.545 55.499 56.048 -0.006 0.000 1.195 74 H CB 1.753 31.473 29.762 -0.069 0.000 1.521 74 H HN 0.855 nan 8.280 nan 0.000 0.509 75 Y N 4.530 124.274 120.300 -0.927 0.000 2.334 75 Y HA 0.221 4.846 4.550 0.126 0.000 0.336 75 Y C -0.604 174.733 175.900 -0.938 0.000 0.960 75 Y CA -1.130 56.348 58.100 -1.037 0.000 1.164 75 Y CB 1.142 38.899 38.460 -1.173 0.000 1.155 75 Y HN 0.634 nan 8.280 nan 0.000 0.478 76 Q N 6.113 125.369 119.800 -0.907 0.000 2.472 76 Q HA 0.209 4.625 4.340 0.126 0.000 0.227 76 Q C -0.441 174.975 176.000 -0.974 0.000 1.156 76 Q CA 0.193 55.612 55.803 -0.640 0.000 0.924 76 Q CB -0.063 28.512 28.738 -0.272 0.000 1.354 76 Q HN 0.859 nan 8.270 nan 0.000 0.525 77 F N 1.691 121.129 119.950 -0.853 0.000 2.014 77 F HA -0.210 4.393 4.527 0.126 0.000 0.299 77 F C 0.848 176.422 175.800 -0.378 0.000 1.224 77 F CA 1.003 58.631 58.000 -0.620 0.000 1.200 77 F CB 0.034 38.942 39.000 -0.153 0.000 0.948 77 F HN 0.358 nan 8.300 nan 0.000 0.520 78 L N 0.996 122.218 121.223 -0.002 0.000 2.296 78 L HA 0.302 4.718 4.340 0.126 0.000 0.286 78 L C -0.369 176.426 176.870 -0.124 0.000 1.023 78 L CA -0.282 54.491 54.840 -0.110 0.000 0.812 78 L CB 0.775 42.721 42.059 -0.188 0.000 1.223 78 L HN 0.297 nan 8.230 nan 0.000 0.421 79 E N 4.549 124.681 120.200 -0.112 0.000 2.171 79 E HA 0.575 5.001 4.350 0.126 0.000 0.271 79 E C -1.260 175.302 176.600 -0.062 0.000 0.916 79 E CA -0.458 55.891 56.400 -0.085 0.000 0.774 79 E CB 1.386 31.033 29.700 -0.087 0.000 1.128 79 E HN 0.749 nan 8.360 nan 0.000 0.403 80 N N 2.566 121.245 118.700 -0.035 0.000 3.997 80 N HA -0.037 4.779 4.740 0.126 0.000 0.209 80 N C -0.236 175.290 175.510 0.026 0.000 1.108 80 N CA -0.593 52.452 53.050 -0.009 0.000 1.020 80 N CB 0.505 38.987 38.487 -0.009 0.000 1.628 80 N HN 0.413 nan 8.380 nan 0.000 0.588 81 D N 0.371 120.787 120.400 0.026 0.000 2.276 81 D HA -0.237 4.479 4.640 0.126 0.000 0.200 81 D C 0.151 176.497 176.300 0.077 0.000 1.004 81 D CA 1.823 55.848 54.000 0.042 0.000 0.898 81 D CB 0.241 41.059 40.800 0.029 0.000 0.906 81 D HN 0.650 nan 8.370 nan 0.000 0.457 82 D N -1.413 119.044 120.400 0.095 0.000 2.113 82 D HA 0.027 4.742 4.640 0.126 0.000 0.206 82 D C 0.346 176.797 176.300 0.252 0.000 0.979 82 D CA 0.740 54.826 54.000 0.142 0.000 0.862 82 D CB 0.045 40.924 40.800 0.131 0.000 1.013 82 D HN 0.249 nan 8.370 nan 0.000 0.455 83 F N 0.671 120.661 119.950 0.067 0.000 2.931 83 F HA 0.372 4.974 4.527 0.126 0.000 0.375 83 F C -0.853 175.023 175.800 0.126 0.000 1.243 83 F CA -0.630 57.432 58.000 0.103 0.000 1.206 83 F CB 0.766 39.815 39.000 0.082 0.000 1.643 83 F HN -0.276 nan 8.300 nan 0.000 0.593 84 S N 4.330 120.088 115.700 0.097 0.000 2.560 84 S HA 0.331 4.877 4.470 0.126 0.000 0.284 84 S C -0.922 173.691 174.600 0.021 0.000 1.327 84 S CA 0.262 58.449 58.200 -0.023 0.000 1.055 84 S CB 0.781 64.000 63.200 0.033 0.000 0.868 84 S HN 0.586 nan 8.310 nan 0.000 0.506 85 F N 0.783 120.596 119.950 -0.228 0.000 2.608 85 F HA 0.663 5.266 4.527 0.128 0.000 0.309 85 F C 0.048 175.867 175.800 0.032 0.000 1.103 85 F CA -0.136 57.817 58.000 -0.078 0.000 0.954 85 F CB 1.550 40.364 39.000 -0.309 0.000 1.267 85 F HN 0.692 nan 8.300 nan 0.000 0.444 86 G N 3.715 112.263 108.800 -0.421 0.000 2.660 86 G HA2 0.668 4.704 3.960 0.126 0.000 0.290 86 G HA3 0.668 4.704 3.960 0.126 0.000 0.290 86 G C -2.790 171.947 174.900 -0.273 0.000 1.432 86 G CA -0.819 44.166 45.100 -0.192 0.000 0.807 86 G HN 0.808 nan 8.290 nan 0.000 0.485 87 L N -0.519 120.455 121.223 -0.416 0.000 2.506 87 L HA 0.816 5.232 4.340 0.126 0.000 0.257 87 L C -0.745 175.935 176.870 -0.316 0.000 0.964 87 L CA -0.188 54.523 54.840 -0.215 0.000 0.836 87 L CB 2.706 44.805 42.059 0.065 0.000 1.384 87 L HN 0.676 nan 8.230 nan 0.000 0.410 88 T N 2.334 116.869 114.554 -0.033 0.000 2.991 88 T HA 0.704 5.130 4.350 0.126 0.000 0.303 88 T C -0.365 174.371 174.700 0.061 0.000 1.015 88 T CA -0.398 61.729 62.100 0.046 0.000 1.007 88 T CB 1.633 70.570 68.868 0.114 0.000 1.034 88 T HN 0.813 nan 8.240 nan 0.000 0.446 89 G N 0.832 109.688 108.800 0.094 0.000 2.389 89 G HA2 0.709 4.745 3.960 0.126 0.000 0.328 89 G HA3 0.709 4.745 3.960 0.126 0.000 0.328 89 G C -0.301 174.683 174.900 0.141 0.000 1.133 89 G CA -0.721 44.460 45.100 0.136 0.000 0.891 89 G HN 0.932 nan 8.290 nan 0.000 0.485 90 G N -0.784 108.109 108.800 0.154 0.000 2.659 90 G HA2 0.616 4.652 3.960 0.126 0.000 0.296 90 G HA3 0.616 4.652 3.960 0.126 0.000 0.296 90 G C -1.890 173.075 174.900 0.109 0.000 1.369 90 G CA -0.677 44.492 45.100 0.114 0.000 0.937 90 G HN 0.725 nan 8.290 nan 0.000 0.485 91 F N 1.122 120.980 119.950 -0.153 0.000 2.576 91 F HA 0.887 5.490 4.527 0.128 0.000 0.313 91 F C -0.375 175.232 175.800 -0.321 0.000 1.078 91 F CA -1.126 56.613 58.000 -0.435 0.000 0.921 91 F CB 2.136 40.812 39.000 -0.540 0.000 1.232 91 F HN 0.555 nan 8.300 nan 0.000 0.459 92 R N 3.530 123.197 120.500 -1.389 0.000 2.643 92 R HA 0.348 4.764 4.340 0.126 0.000 0.269 92 R C -2.140 173.532 176.300 -1.047 0.000 1.037 92 R CA -1.001 54.563 56.100 -0.893 0.000 0.894 92 R CB 2.085 32.065 30.300 -0.534 0.000 1.238 92 R HN 0.831 nan 8.270 nan 0.000 0.459 93 N N 1.421 119.773 118.700 -0.581 0.000 2.399 93 N HA 0.302 5.118 4.740 0.126 0.000 0.284 93 N C -1.891 173.477 175.510 -0.238 0.000 1.025 93 N CA -0.386 52.476 53.050 -0.313 0.000 0.885 93 N CB 0.878 39.336 38.487 -0.049 0.000 1.339 93 N HN 0.318 nan 8.380 nan 0.000 0.487 94 Y N 1.227 121.433 120.300 -0.157 0.000 2.327 94 Y HA 0.461 5.084 4.550 0.122 0.000 0.336 94 Y C 1.122 176.953 175.900 -0.114 0.000 1.035 94 Y CA -0.741 57.267 58.100 -0.154 0.000 1.165 94 Y CB 1.837 40.101 38.460 -0.326 0.000 1.181 94 Y HN 0.624 nan 8.280 nan 0.000 0.494 95 G N 3.969 112.786 108.800 0.027 0.000 2.873 95 G HA2 0.316 4.351 3.960 0.126 0.000 0.340 95 G HA3 0.316 4.351 3.960 0.126 0.000 0.340 95 G C -1.261 173.590 174.900 -0.082 0.000 1.171 95 G CA -0.345 44.763 45.100 0.014 0.000 1.113 95 G HN 0.531 nan 8.290 nan 0.000 0.471 96 Y N 1.050 121.263 120.300 -0.145 0.000 2.309 96 Y HA 0.345 4.968 4.550 0.123 0.000 0.327 96 Y C 0.368 175.888 175.900 -0.634 0.000 1.172 96 Y CA 0.102 57.983 58.100 -0.365 0.000 1.280 96 Y CB 1.341 39.476 38.460 -0.542 0.000 1.234 96 Y HN 0.520 nan 8.280 nan 0.000 0.512 97 H N 2.217 120.845 119.070 -0.736 0.000 2.887 97 H HA 0.272 4.904 4.556 0.127 0.000 0.300 97 H C -1.388 173.595 175.328 -0.574 0.000 1.038 97 H CA -1.042 54.581 56.048 -0.708 0.000 1.352 97 H CB 0.038 29.102 29.762 -1.163 0.000 1.473 97 H HN 0.515 nan 8.280 nan 0.000 0.503 98 Y N 1.184 121.479 120.300 -0.009 0.000 2.336 98 Y HA 0.158 4.784 4.550 0.126 0.000 0.331 98 Y C 1.031 176.970 175.900 0.065 0.000 1.211 98 Y CA -0.211 57.908 58.100 0.032 0.000 1.346 98 Y CB 0.879 39.336 38.460 -0.005 0.000 1.271 98 Y HN 0.394 nan 8.280 nan 0.000 0.538 99 V N 0.266 120.321 119.914 0.236 0.000 2.996 99 V HA 0.041 4.237 4.120 0.126 0.000 0.235 99 V C -0.137 176.055 176.094 0.162 0.000 1.205 99 V CA 0.717 63.133 62.300 0.193 0.000 1.225 99 V CB 0.304 32.251 31.823 0.207 0.000 0.995 99 V HN 0.683 nan 8.190 nan 0.000 0.484 100 D N 1.059 121.553 120.400 0.157 0.000 2.963 100 D HA 0.253 4.969 4.640 0.126 0.000 0.361 100 D C -0.139 176.219 176.300 0.097 0.000 1.317 100 D CA 0.010 54.079 54.000 0.116 0.000 0.832 100 D CB 0.431 41.294 40.800 0.106 0.000 1.135 100 D HN 0.455 nan 8.370 nan 0.000 0.476 101 E N 2.349 122.605 120.200 0.094 0.000 2.103 101 E HA 0.205 4.631 4.350 0.126 0.000 0.254 101 E C -2.251 174.334 176.600 -0.024 0.000 0.940 101 E CA -1.808 54.608 56.400 0.027 0.000 0.771 101 E CB 1.458 31.156 29.700 -0.003 0.000 1.153 101 E HN 0.065 nan 8.360 nan 0.000 0.428 102 P HA -0.120 nan 4.420 nan 0.000 0.264 102 P C 0.845 178.110 177.300 -0.059 0.000 1.179 102 P CA 0.852 63.940 63.100 -0.020 0.000 0.763 102 P CB 0.611 32.306 31.700 -0.008 0.000 0.806 103 G N 1.176 109.944 108.800 -0.054 0.000 2.179 103 G HA2 -0.250 3.786 3.960 0.126 0.000 0.260 103 G HA3 -0.250 3.786 3.960 0.126 0.000 0.260 103 G C -0.028 174.799 174.900 -0.122 0.000 0.977 103 G CA 0.256 45.310 45.100 -0.077 0.000 0.641 103 G HN 0.627 nan 8.290 nan 0.000 0.533 104 K N -0.607 119.714 120.400 -0.131 0.000 2.468 104 K HA 0.564 4.960 4.320 0.126 0.000 0.252 104 K C -0.308 176.288 176.600 -0.006 0.000 0.932 104 K CA -0.503 55.665 56.287 -0.198 0.000 0.794 104 K CB 1.715 33.856 32.500 -0.599 0.000 1.241 104 K HN 0.055 nan 8.250 nan 0.000 0.428 105 D N -0.247 120.195 120.400 0.070 0.000 2.602 105 D HA 0.095 4.811 4.640 0.126 0.000 0.284 105 D C -0.615 175.791 176.300 0.175 0.000 1.065 105 D CA 0.337 54.411 54.000 0.122 0.000 0.923 105 D CB 1.105 41.936 40.800 0.052 0.000 1.373 105 D HN 0.322 nan 8.370 nan 0.000 0.492 106 T N -0.252 114.418 114.554 0.194 0.000 3.003 106 T HA 0.697 5.123 4.350 0.126 0.000 0.354 106 T C -1.868 172.885 174.700 0.088 0.000 1.651 106 T CA -0.681 61.427 62.100 0.013 0.000 1.103 106 T CB 1.818 70.618 68.868 -0.113 0.000 1.450 106 T HN 0.108 nan 8.240 nan 0.000 0.484 107 A N 2.266 125.114 122.820 0.046 0.000 2.587 107 A HA 0.899 5.295 4.320 0.126 0.000 0.293 107 A C -1.503 176.117 177.584 0.061 0.000 1.087 107 A CA -0.956 51.134 52.037 0.089 0.000 0.692 107 A CB 1.539 20.636 19.000 0.161 0.000 1.291 107 A HN 0.786 nan 8.150 nan 0.000 0.407 108 N N 0.587 119.324 118.700 0.062 0.000 2.577 108 N HA 0.474 5.290 4.740 0.126 0.000 0.275 108 N C -0.914 174.638 175.510 0.070 0.000 1.091 108 N CA -0.063 53.028 53.050 0.070 0.000 0.843 108 N CB 1.686 40.210 38.487 0.062 0.000 1.295 108 N HN 0.749 nan 8.380 nan 0.000 0.530 109 M N 1.724 121.365 119.600 0.067 0.000 2.336 109 M HA 0.437 4.993 4.480 0.126 0.000 0.342 109 M C -1.124 175.205 176.300 0.049 0.000 1.128 109 M CA -0.421 54.901 55.300 0.036 0.000 1.016 109 M CB 1.084 33.632 32.600 -0.087 0.000 1.665 109 M HN 0.319 nan 8.290 nan 0.000 0.445 110 Q N 3.037 122.845 119.800 0.014 0.000 2.214 110 Q HA 0.533 4.948 4.340 0.126 0.000 0.251 110 Q C -1.056 174.807 176.000 -0.229 0.000 0.936 110 Q CA -0.307 55.372 55.803 -0.207 0.000 0.894 110 Q CB 1.828 30.472 28.738 -0.156 0.000 1.252 110 Q HN 0.607 nan 8.270 nan 0.000 0.448 111 R N 1.264 121.435 120.500 -0.550 0.000 2.534 111 R HA 0.462 4.877 4.340 0.126 0.000 0.301 111 R C -1.559 174.350 176.300 -0.652 0.000 0.961 111 R CA -0.496 55.232 56.100 -0.620 0.000 0.871 111 R CB 0.884 30.809 30.300 -0.625 0.000 1.170 111 R HN 0.612 nan 8.270 nan 0.000 0.446 112 W N 3.432 124.618 121.300 -0.191 0.000 2.551 112 W HA 0.446 5.183 4.660 0.129 0.000 0.330 112 W C -0.100 176.427 176.519 0.014 0.000 1.063 112 W CA -0.524 56.805 57.345 -0.027 0.000 1.222 112 W CB 1.277 30.758 29.460 0.035 0.000 1.349 112 W HN 0.227 nan 8.180 nan 0.000 0.536 113 K N 3.364 123.901 120.400 0.229 0.000 2.443 113 K HA 0.547 4.942 4.320 0.126 0.000 0.252 113 K C -1.539 175.087 176.600 0.044 0.000 0.933 113 K CA -0.572 55.757 56.287 0.070 0.000 0.792 113 K CB 1.108 33.657 32.500 0.080 0.000 1.185 113 K HN 0.401 nan 8.250 nan 0.000 0.425 114 I N 3.415 123.957 120.570 -0.046 0.000 2.476 114 I HA 0.333 4.579 4.170 0.126 0.000 0.281 114 I C -0.782 175.324 176.117 -0.019 0.000 1.040 114 I CA -0.647 60.659 61.300 0.011 0.000 1.094 114 I CB 1.115 39.150 38.000 0.058 0.000 1.219 114 I HN 0.699 nan 8.210 nan 0.000 0.450 115 A N 9.360 132.180 122.820 0.001 0.000 2.431 115 A HA 0.776 5.172 4.320 0.126 0.000 0.318 115 A C -2.615 175.000 177.584 0.051 0.000 1.330 115 A CA -1.292 50.756 52.037 0.018 0.000 0.804 115 A CB 0.775 19.752 19.000 -0.037 0.000 1.135 115 A HN 0.349 nan 8.150 nan 0.000 0.483 116 P HA 0.372 nan 4.420 nan 0.000 0.274 116 P C -1.130 176.193 177.300 0.038 0.000 1.231 116 P CA 0.227 63.351 63.100 0.040 0.000 0.790 116 P CB 1.370 33.175 31.700 0.175 0.000 0.951 117 D N 0.695 121.006 120.400 -0.149 0.000 2.552 117 D HA 0.668 5.384 4.640 0.126 0.000 0.239 117 D C -1.493 174.745 176.300 -0.103 0.000 1.139 117 D CA -0.700 53.168 54.000 -0.219 0.000 0.914 117 D CB 1.010 41.697 40.800 -0.187 0.000 1.461 117 D HN 0.539 nan 8.370 nan 0.000 0.462 118 W N -0.410 120.841 121.300 -0.082 0.000 3.213 118 W HA 0.624 5.361 4.660 0.128 0.000 0.318 118 W C -1.972 174.566 176.519 0.032 0.000 1.248 118 W CA -0.812 56.565 57.345 0.053 0.000 1.187 118 W CB 1.315 30.897 29.460 0.204 0.000 1.403 118 W HN 0.276 nan 8.180 nan 0.000 0.556 119 D N 2.503 123.114 120.400 0.352 0.000 2.336 119 D HA 0.303 5.019 4.640 0.126 0.000 0.248 119 D C -1.238 175.279 176.300 0.363 0.000 1.326 119 D CA -0.277 53.866 54.000 0.238 0.000 0.973 119 D CB 1.722 42.581 40.800 0.098 0.000 1.255 119 D HN 0.609 nan 8.370 nan 0.000 0.558 120 V N 1.246 121.389 119.914 0.382 0.000 2.472 120 V HA 0.580 4.776 4.120 0.126 0.000 0.290 120 V C 0.176 176.418 176.094 0.246 0.000 1.037 120 V CA -0.801 61.704 62.300 0.341 0.000 0.908 120 V CB 1.699 33.688 31.823 0.277 0.000 0.985 120 V HN 0.311 nan 8.190 nan 0.000 0.454 121 K N 2.774 123.288 120.400 0.191 0.000 2.218 121 K HA 0.417 4.813 4.320 0.126 0.000 0.276 121 K C -0.302 176.367 176.600 0.115 0.000 1.022 121 K CA -0.640 55.729 56.287 0.136 0.000 0.946 121 K CB 1.366 33.928 32.500 0.105 0.000 1.000 121 K HN 0.706 nan 8.250 nan 0.000 0.468 122 L N 2.004 123.289 121.223 0.103 0.000 2.519 122 L HA 0.143 4.558 4.340 0.126 0.000 0.194 122 L C 1.033 177.936 176.870 0.054 0.000 1.072 122 L CA 0.992 55.876 54.840 0.072 0.000 0.845 122 L CB 0.038 42.148 42.059 0.085 0.000 1.138 122 L HN 0.973 nan 8.230 nan 0.000 0.487 123 T N -5.589 109.002 114.554 0.062 0.000 2.626 123 T HA 0.223 4.649 4.350 0.126 0.000 0.279 123 T C 0.166 174.891 174.700 0.042 0.000 0.983 123 T CA -0.436 61.693 62.100 0.048 0.000 1.059 123 T CB 0.708 69.607 68.868 0.051 0.000 1.396 123 T HN 0.012 nan 8.240 nan 0.000 0.519 124 D N 0.502 120.919 120.400 0.028 0.000 2.371 124 D HA 0.054 4.770 4.640 0.126 0.000 0.221 124 D C 0.567 176.859 176.300 -0.012 0.000 0.986 124 D CA 1.284 55.291 54.000 0.011 0.000 0.899 124 D CB 0.077 40.881 40.800 0.006 0.000 0.902 124 D HN 0.765 nan 8.370 nan 0.000 0.530 125 D N -0.941 119.456 120.400 -0.005 0.000 2.489 125 D HA 0.116 4.832 4.640 0.126 0.000 0.231 125 D C 0.511 176.805 176.300 -0.009 0.000 1.114 125 D CA -0.179 53.771 54.000 -0.083 0.000 0.842 125 D CB 0.557 41.280 40.800 -0.128 0.000 1.133 125 D HN -0.006 nan 8.370 nan 0.000 0.506 126 L N 1.064 122.343 121.223 0.093 0.000 2.329 126 L HA 0.603 5.019 4.340 0.126 0.000 0.279 126 L C -0.451 176.496 176.870 0.130 0.000 1.014 126 L CA -0.772 54.159 54.840 0.152 0.000 0.814 126 L CB 1.753 43.911 42.059 0.164 0.000 1.257 126 L HN -0.120 nan 8.230 nan 0.000 0.424 127 R N 2.715 123.307 120.500 0.153 0.000 2.807 127 R HA 0.438 4.854 4.340 0.126 0.000 0.276 127 R C -1.458 175.002 176.300 0.265 0.000 0.979 127 R CA -0.744 55.462 56.100 0.178 0.000 0.928 127 R CB 2.589 32.964 30.300 0.126 0.000 1.191 127 R HN 0.352 nan 8.270 nan 0.000 0.471 128 F N 3.414 123.446 119.950 0.136 0.000 2.443 128 F HA 0.340 4.943 4.527 0.127 0.000 0.369 128 F C -1.081 174.892 175.800 0.289 0.000 1.090 128 F CA -1.085 57.021 58.000 0.177 0.000 1.129 128 F CB 0.191 39.271 39.000 0.133 0.000 1.367 128 F HN 0.519 nan 8.300 nan 0.000 0.465 129 N N 2.720 121.364 118.700 -0.093 0.000 2.472 129 N HA 0.913 5.729 4.740 0.126 0.000 0.289 129 N C -0.310 174.874 175.510 -0.543 0.000 1.156 129 N CA -0.562 52.351 53.050 -0.228 0.000 0.940 129 N CB 2.012 40.408 38.487 -0.151 0.000 1.200 129 N HN 0.702 nan 8.380 nan 0.000 0.511 130 G N -1.628 106.432 108.800 -1.232 0.000 2.356 130 G HA2 0.441 4.477 3.960 0.126 0.000 0.294 130 G HA3 0.441 4.477 3.960 0.126 0.000 0.294 130 G C -2.231 171.523 174.900 -1.910 0.000 1.423 130 G CA -1.218 43.030 45.100 -1.420 0.000 0.806 130 G HN 0.712 nan 8.290 nan 0.000 0.527 131 W N 0.417 121.010 121.300 -1.178 0.000 2.839 131 W HA 0.732 5.466 4.660 0.123 0.000 0.334 131 W C -2.009 174.289 176.519 -0.369 0.000 1.064 131 W CA -1.434 55.400 57.345 -0.852 0.000 1.236 131 W CB 1.437 30.628 29.460 -0.450 0.000 1.405 131 W HN 0.622 nan 8.180 nan 0.000 0.478 132 L N 2.895 124.227 121.223 0.181 0.000 2.334 132 L HA 0.739 5.155 4.340 0.126 0.000 0.275 132 L C -0.549 176.494 176.870 0.288 0.000 1.036 132 L CA -0.217 54.807 54.840 0.306 0.000 0.807 132 L CB 2.013 44.309 42.059 0.395 0.000 1.231 132 L HN 0.479 nan 8.230 nan 0.000 0.438 133 S N 4.798 120.626 115.700 0.213 0.000 2.776 133 S HA 0.672 5.218 4.470 0.126 0.000 0.284 133 S C -0.948 173.513 174.600 -0.231 0.000 1.160 133 S CA -0.609 57.578 58.200 -0.022 0.000 1.051 133 S CB 0.476 63.698 63.200 0.037 0.000 1.037 133 S HN 0.638 nan 8.310 nan 0.000 0.485 134 M N 4.837 124.276 119.600 -0.269 0.000 2.205 134 M HA 0.515 5.071 4.480 0.126 0.000 0.344 134 M C -1.483 174.632 176.300 -0.309 0.000 1.085 134 M CA -0.311 54.886 55.300 -0.173 0.000 1.001 134 M CB 1.261 33.861 32.600 -0.001 0.000 1.626 134 M HN 0.597 nan 8.290 nan 0.000 0.442 135 Y N 1.204 121.556 120.300 0.086 0.000 2.509 135 Y HA 0.628 5.255 4.550 0.128 0.000 0.341 135 Y C -0.095 175.816 175.900 0.018 0.000 1.038 135 Y CA -1.119 56.983 58.100 0.004 0.000 1.089 135 Y CB 1.367 39.762 38.460 -0.108 0.000 1.241 135 Y HN 0.356 nan 8.280 nan 0.000 0.468 136 K N 2.311 122.815 120.400 0.173 0.000 2.292 136 K HA 0.456 4.852 4.320 0.126 0.000 0.257 136 K C -1.694 174.958 176.600 0.087 0.000 0.940 136 K CA -0.611 55.781 56.287 0.175 0.000 0.811 136 K CB 1.551 34.157 32.500 0.176 0.000 1.120 136 K HN 0.508 nan 8.250 nan 0.000 0.428 137 F N 0.536 120.576 119.950 0.150 0.000 2.450 137 F HA 0.430 5.032 4.527 0.125 0.000 0.332 137 F C 1.014 176.878 175.800 0.106 0.000 1.093 137 F CA -0.408 57.650 58.000 0.098 0.000 1.003 137 F CB 1.778 40.790 39.000 0.020 0.000 1.151 137 F HN 0.636 nan 8.300 nan 0.000 0.474 138 A N 2.167 125.150 122.820 0.271 0.000 2.284 138 A HA 0.318 4.713 4.320 0.126 0.000 0.219 138 A C 0.591 178.262 177.584 0.146 0.000 2.353 138 A CA -0.107 52.062 52.037 0.221 0.000 1.164 138 A CB -0.175 19.004 19.000 0.299 0.000 1.293 138 A HN 0.630 nan 8.150 nan 0.000 0.586 139 N N 0.612 119.388 118.700 0.126 0.000 2.413 139 N HA 0.235 5.051 4.740 0.126 0.000 0.266 139 N C -0.966 174.570 175.510 0.043 0.000 1.238 139 N CA -0.021 53.079 53.050 0.084 0.000 0.972 139 N CB 0.298 38.840 38.487 0.091 0.000 1.210 139 N HN 0.319 nan 8.380 nan 0.000 0.547 140 D N 0.134 120.550 120.400 0.027 0.000 2.737 140 D HA -0.173 4.543 4.640 0.126 0.000 0.233 140 D C 1.296 177.577 176.300 -0.033 0.000 1.155 140 D CA 0.434 54.433 54.000 -0.002 0.000 0.667 140 D CB -1.071 39.732 40.800 0.005 0.000 1.060 140 D HN 0.442 nan 8.370 nan 0.000 0.427 141 L N -0.187 121.025 121.223 -0.017 0.000 1.976 141 L HA -0.194 4.222 4.340 0.126 0.000 0.209 141 L C 2.223 179.066 176.870 -0.046 0.000 1.071 141 L CA 1.290 56.113 54.840 -0.028 0.000 0.746 141 L CB -0.457 41.605 42.059 0.005 0.000 0.890 141 L HN 0.057 nan 8.230 nan 0.000 0.432 142 N N -0.279 118.399 118.700 -0.036 0.000 2.182 142 N HA -0.184 4.631 4.740 0.126 0.000 0.192 142 N C 1.747 177.202 175.510 -0.092 0.000 1.007 142 N CA 2.002 55.022 53.050 -0.051 0.000 0.873 142 N CB -0.650 37.813 38.487 -0.039 0.000 0.998 142 N HN 0.343 nan 8.380 nan 0.000 0.436 143 T N -1.425 113.064 114.554 -0.108 0.000 2.978 143 T HA 0.009 4.435 4.350 0.126 0.000 0.262 143 T C 1.811 176.378 174.700 -0.222 0.000 1.063 143 T CA 1.059 63.055 62.100 -0.173 0.000 1.140 143 T CB -0.032 68.757 68.868 -0.131 0.000 0.886 143 T HN 0.228 nan 8.240 nan 0.000 0.470 144 T N -0.660 113.786 114.554 -0.181 0.000 3.015 144 T HA 0.379 4.805 4.350 0.126 0.000 0.250 144 T C 1.577 176.184 174.700 -0.156 0.000 1.057 144 T CA 0.951 62.898 62.100 -0.255 0.000 1.066 144 T CB -0.072 68.619 68.868 -0.294 0.000 0.959 144 T HN 0.510 nan 8.240 nan 0.000 0.488 145 G N 0.235 108.969 108.800 -0.109 0.000 2.199 145 G HA2 -0.240 3.796 3.960 0.126 0.000 0.254 145 G HA3 -0.240 3.796 3.960 0.126 0.000 0.254 145 G C 0.103 174.939 174.900 -0.107 0.000 0.982 145 G CA 0.165 45.187 45.100 -0.130 0.000 0.632 145 G HN 0.473 nan 8.290 nan 0.000 0.529 146 Y N 0.756 120.856 120.300 -0.332 0.000 2.188 146 Y HA 0.564 5.188 4.550 0.124 0.000 0.360 146 Y C 0.962 176.710 175.900 -0.254 0.000 1.324 146 Y CA -0.128 57.729 58.100 -0.406 0.000 1.726 146 Y CB 0.473 38.529 38.460 -0.674 0.000 1.536 146 Y HN 0.644 nan 8.280 nan 0.000 0.628 147 A N 0.027 122.762 122.820 -0.141 0.000 2.393 147 A HA 0.417 4.813 4.320 0.126 0.000 0.306 147 A C 0.182 177.720 177.584 -0.075 0.000 1.050 147 A CA -0.396 51.594 52.037 -0.078 0.000 0.724 147 A CB 0.594 19.552 19.000 -0.070 0.000 1.248 147 A HN 0.761 nan 8.150 nan 0.000 0.424 148 D N 1.106 121.499 120.400 -0.011 0.000 2.221 148 D HA -0.045 4.670 4.640 0.126 0.000 0.204 148 D C 0.583 176.963 176.300 0.133 0.000 0.982 148 D CA 2.218 56.269 54.000 0.085 0.000 0.857 148 D CB -0.193 40.643 40.800 0.060 0.000 0.934 148 D HN 0.347 nan 8.370 nan 0.000 0.475 149 T N -0.867 113.627 114.554 -0.101 0.000 2.924 149 T HA 0.600 5.025 4.350 0.126 0.000 0.291 149 T C -0.524 174.010 174.700 -0.278 0.000 1.045 149 T CA -0.968 60.998 62.100 -0.223 0.000 1.015 149 T CB 2.594 71.089 68.868 -0.622 0.000 1.103 149 T HN 0.019 nan 8.240 nan 0.000 0.496 150 R N 0.935 121.433 120.500 -0.003 0.000 2.563 150 R HA 0.565 4.980 4.340 0.126 0.000 0.262 150 R C -2.126 174.391 176.300 0.362 0.000 1.128 150 R CA -0.458 55.761 56.100 0.199 0.000 0.969 150 R CB 2.070 32.630 30.300 0.433 0.000 1.251 150 R HN 0.510 nan 8.270 nan 0.000 0.442 151 V N 2.916 123.029 119.914 0.332 0.000 2.667 151 V HA 0.610 4.806 4.120 0.126 0.000 0.308 151 V C -0.844 175.391 176.094 0.235 0.000 1.048 151 V CA -0.232 62.229 62.300 0.269 0.000 0.928 151 V CB 1.873 33.838 31.823 0.237 0.000 1.004 151 V HN 0.879 nan 8.190 nan 0.000 0.444 152 E N 2.662 122.995 120.200 0.222 0.000 2.343 152 E HA 0.606 5.032 4.350 0.126 0.000 0.278 152 E C -1.633 175.017 176.600 0.083 0.000 0.910 152 E CA -0.475 56.036 56.400 0.184 0.000 0.757 152 E CB 2.386 32.376 29.700 0.483 0.000 1.218 152 E HN 0.757 nan 8.360 nan 0.000 0.435 153 T N 2.251 116.638 114.554 -0.278 0.000 3.041 153 T HA 0.293 4.718 4.350 0.126 0.000 0.321 153 T C -1.896 172.255 174.700 -0.915 0.000 1.184 153 T CA -0.598 61.175 62.100 -0.545 0.000 1.050 153 T CB 1.540 70.302 68.868 -0.177 0.000 1.159 153 T HN 0.509 nan 8.240 nan 0.000 0.469 154 E N 2.678 121.983 120.200 -1.491 0.000 2.216 154 E HA 0.601 5.027 4.350 0.126 0.000 0.260 154 E C -1.243 174.927 176.600 -0.716 0.000 0.880 154 E CA -0.534 55.344 56.400 -0.869 0.000 0.765 154 E CB 1.734 31.083 29.700 -0.585 0.000 1.174 154 E HN 0.606 nan 8.360 nan 0.000 0.417 155 T N 2.114 116.532 114.554 -0.226 0.000 2.883 155 T HA 0.859 5.285 4.350 0.126 0.000 0.301 155 T C -0.524 174.248 174.700 0.120 0.000 1.158 155 T CA 0.260 62.320 62.100 -0.065 0.000 1.007 155 T CB 1.622 70.616 68.868 0.210 0.000 1.186 155 T HN 0.724 nan 8.240 nan 0.000 0.499 156 G N 1.751 110.639 108.800 0.146 0.000 2.399 156 G HA2 0.452 4.488 3.960 0.126 0.000 0.256 156 G HA3 0.452 4.488 3.960 0.126 0.000 0.256 156 G C -2.450 172.639 174.900 0.315 0.000 1.236 156 G CA -0.677 44.590 45.100 0.280 0.000 0.914 156 G HN 0.731 nan 8.290 nan 0.000 0.482 157 L N 0.851 122.235 121.223 0.268 0.000 2.334 157 L HA 0.723 5.139 4.340 0.126 0.000 0.276 157 L C 0.140 177.137 176.870 0.212 0.000 1.014 157 L CA -0.693 54.301 54.840 0.257 0.000 0.815 157 L CB 1.633 43.827 42.059 0.225 0.000 1.268 157 L HN 0.750 nan 8.230 nan 0.000 0.428 158 Q N 2.084 122.003 119.800 0.199 0.000 2.333 158 Q HA 0.405 4.820 4.340 0.126 0.000 0.267 158 Q C -1.958 174.175 176.000 0.222 0.000 1.012 158 Q CA -0.667 55.249 55.803 0.187 0.000 0.824 158 Q CB 1.955 30.762 28.738 0.115 0.000 1.290 158 Q HN 0.589 nan 8.270 nan 0.000 0.449 159 Y N 2.087 122.464 120.300 0.128 0.000 2.341 159 Y HA 0.437 5.063 4.550 0.126 0.000 0.338 159 Y C -1.180 174.815 175.900 0.159 0.000 0.965 159 Y CA -0.480 57.681 58.100 0.101 0.000 1.108 159 Y CB 1.962 40.459 38.460 0.063 0.000 1.180 159 Y HN 0.527 nan 8.280 nan 0.000 0.458 160 T N 8.203 122.388 114.554 -0.614 0.000 2.801 160 T HA 0.184 4.610 4.350 0.126 0.000 0.306 160 T C 0.631 175.045 174.700 -0.477 0.000 1.020 160 T CA -0.273 61.625 62.100 -0.337 0.000 0.948 160 T CB 0.126 68.891 68.868 -0.171 0.000 0.962 160 T HN 0.621 nan 8.240 nan 0.000 0.465 161 F N 2.671 122.422 119.950 -0.332 0.000 2.134 161 F HA 0.016 4.619 4.527 0.127 0.000 0.299 161 F C 1.434 177.181 175.800 -0.089 0.000 1.097 161 F CA 0.830 58.758 58.000 -0.119 0.000 1.264 161 F CB -0.185 38.850 39.000 0.059 0.000 1.001 161 F HN 0.694 nan 8.300 nan 0.000 0.479 162 N N -3.066 115.717 118.700 0.139 0.000 3.717 162 N HA 0.029 4.845 4.740 0.126 0.000 0.239 162 N C -0.161 175.375 175.510 0.043 0.000 1.388 162 N CA -0.223 52.867 53.050 0.065 0.000 0.828 162 N CB 0.084 38.623 38.487 0.088 0.000 1.468 162 N HN 0.008 nan 8.380 nan 0.000 0.445 163 E N -1.553 118.661 120.200 0.023 0.000 2.396 163 E HA -0.110 4.316 4.350 0.126 0.000 0.200 163 E C 0.328 176.934 176.600 0.011 0.000 1.023 163 E CA 1.701 58.107 56.400 0.010 0.000 0.857 163 E CB -0.356 29.346 29.700 0.004 0.000 0.775 163 E HN 0.589 nan 8.360 nan 0.000 0.525 164 T N -0.227 114.337 114.554 0.018 0.000 3.015 164 T HA 0.182 4.608 4.350 0.126 0.000 0.250 164 T C 0.021 174.721 174.700 -0.000 0.000 1.057 164 T CA 0.095 62.200 62.100 0.008 0.000 1.066 164 T CB 0.664 69.536 68.868 0.006 0.000 0.959 164 T HN -0.043 nan 8.240 nan 0.000 0.488 165 V N 1.237 121.153 119.914 0.002 0.000 2.760 165 V HA 0.850 5.046 4.120 0.126 0.000 0.309 165 V C -0.835 175.272 176.094 0.023 0.000 1.077 165 V CA -1.085 61.181 62.300 -0.056 0.000 0.910 165 V CB 1.703 33.386 31.823 -0.234 0.000 1.008 165 V HN 0.345 nan 8.190 nan 0.000 0.424 166 A N 3.890 126.735 122.820 0.041 0.000 2.479 166 A HA 0.995 5.391 4.320 0.126 0.000 0.296 166 A C -1.853 175.861 177.584 0.216 0.000 1.121 166 A CA -0.651 51.485 52.037 0.166 0.000 0.743 166 A CB 1.946 21.008 19.000 0.104 0.000 1.323 166 A HN 0.854 nan 8.150 nan 0.000 0.415 167 L N 0.548 121.981 121.223 0.351 0.000 2.376 167 L HA 0.672 5.088 4.340 0.126 0.000 0.275 167 L C -0.527 176.520 176.870 0.296 0.000 0.987 167 L CA -0.156 54.891 54.840 0.345 0.000 0.828 167 L CB 1.521 43.862 42.059 0.470 0.000 1.249 167 L HN 0.747 nan 8.230 nan 0.000 0.409 168 R N 3.837 124.509 120.500 0.286 0.000 2.437 168 R HA 0.774 5.190 4.340 0.126 0.000 0.310 168 R C -1.258 175.235 176.300 0.322 0.000 0.955 168 R CA -0.747 55.521 56.100 0.280 0.000 0.851 168 R CB 2.189 32.637 30.300 0.247 0.000 1.161 168 R HN 0.517 nan 8.270 nan 0.000 0.446 169 V N 1.643 121.709 119.914 0.253 0.000 2.531 169 V HA 0.624 4.819 4.120 0.126 0.000 0.301 169 V C -1.178 175.044 176.094 0.214 0.000 1.034 169 V CA -0.641 61.788 62.300 0.215 0.000 0.865 169 V CB 1.895 33.817 31.823 0.164 0.000 0.995 169 V HN 0.672 nan 8.190 nan 0.000 0.424 170 N N 3.543 122.371 118.700 0.212 0.000 2.240 170 N HA 0.417 5.233 4.740 0.126 0.000 0.302 170 N C -1.672 173.967 175.510 0.216 0.000 1.106 170 N CA -0.362 52.814 53.050 0.209 0.000 0.778 170 N CB 2.223 40.829 38.487 0.199 0.000 1.431 170 N HN 0.937 nan 8.380 nan 0.000 0.479 171 Y N 1.707 122.061 120.300 0.090 0.000 2.350 171 Y HA 0.312 4.939 4.550 0.129 0.000 0.340 171 Y C -1.035 174.898 175.900 0.055 0.000 1.006 171 Y CA -0.538 57.605 58.100 0.071 0.000 1.166 171 Y CB 0.223 38.715 38.460 0.055 0.000 1.168 171 Y HN 0.479 nan 8.280 nan 0.000 0.502 172 Y N 7.787 127.743 120.300 -0.574 0.000 2.331 172 Y HA 0.595 5.224 4.550 0.132 0.000 0.338 172 Y C -1.946 173.511 175.900 -0.738 0.000 0.992 172 Y CA -1.123 56.660 58.100 -0.527 0.000 1.121 172 Y CB 1.113 39.415 38.460 -0.263 0.000 1.184 172 Y HN 0.706 nan 8.280 nan 0.000 0.469 173 L N 6.202 126.706 121.223 -1.199 0.000 2.410 173 L HA 0.551 4.967 4.340 0.126 0.000 0.270 173 L C -1.514 174.934 176.870 -0.702 0.000 0.983 173 L CA -0.447 53.927 54.840 -0.778 0.000 0.822 173 L CB 2.078 43.918 42.059 -0.365 0.000 1.285 173 L HN 0.759 nan 8.230 nan 0.000 0.409 174 E N 4.753 124.747 120.200 -0.344 0.000 2.373 174 E HA 0.351 4.776 4.350 0.126 0.000 0.251 174 E C -1.197 175.384 176.600 -0.031 0.000 0.923 174 E CA -0.608 55.761 56.400 -0.051 0.000 0.798 174 E CB 0.911 30.753 29.700 0.237 0.000 1.303 174 E HN 0.531 nan 8.360 nan 0.000 0.412 175 R N 2.324 122.753 120.500 -0.118 0.000 2.246 175 R HA 0.345 4.761 4.340 0.126 0.000 0.332 175 R C -0.142 175.952 176.300 -0.342 0.000 0.974 175 R CA -0.461 55.468 56.100 -0.286 0.000 0.837 175 R CB 1.684 31.928 30.300 -0.093 0.000 1.145 175 R HN 0.497 nan 8.270 nan 0.000 0.467 176 G N 3.946 112.072 108.800 -1.125 0.000 2.325 176 G HA2 0.493 4.529 3.960 0.126 0.000 0.298 176 G HA3 0.493 4.529 3.960 0.126 0.000 0.298 176 G C -0.631 174.154 174.900 -0.193 0.000 1.134 176 G CA -0.207 44.452 45.100 -0.734 0.000 0.876 176 G HN 0.485 nan 8.290 nan 0.000 0.452 177 F N -0.591 119.255 119.950 -0.173 0.000 2.668 177 F HA 0.557 5.159 4.527 0.125 0.000 0.309 177 F C -1.022 174.787 175.800 0.014 0.000 1.117 177 F CA -2.112 55.858 58.000 -0.051 0.000 0.951 177 F CB 1.020 40.008 39.000 -0.020 0.000 1.323 177 F HN 0.333 nan 8.300 nan 0.000 0.451 178 N N 2.231 120.988 118.700 0.096 0.000 2.426 178 N HA 0.352 5.168 4.740 0.126 0.000 0.275 178 N C 0.638 176.206 175.510 0.096 0.000 1.019 178 N CA -0.766 52.300 53.050 0.026 0.000 0.941 178 N CB 1.304 39.829 38.487 0.063 0.000 1.123 178 N HN 0.582 nan 8.380 nan 0.000 0.486 179 M N -0.028 119.588 119.600 0.026 0.000 2.394 179 M HA -0.022 4.534 4.480 0.126 0.000 0.264 179 M C 0.119 176.465 176.300 0.076 0.000 1.073 179 M CA 1.012 56.362 55.300 0.084 0.000 1.111 179 M CB -0.240 32.388 32.600 0.046 0.000 1.401 179 M HN 0.534 nan 8.290 nan 0.000 0.448 180 D N 3.052 123.487 120.400 0.057 0.000 2.479 180 D HA 0.044 4.760 4.640 0.126 0.000 0.218 180 D C -0.727 175.604 176.300 0.051 0.000 1.131 180 D CA -0.190 53.839 54.000 0.049 0.000 0.916 180 D CB 0.580 41.404 40.800 0.039 0.000 1.022 180 D HN 0.250 nan 8.370 nan 0.000 0.515 181 D N 1.567 121.999 120.400 0.053 0.000 2.451 181 D HA -0.077 4.638 4.640 0.126 0.000 0.254 181 D C -0.550 175.770 176.300 0.033 0.000 1.204 181 D CA 0.037 54.064 54.000 0.043 0.000 0.896 181 D CB 0.910 41.734 40.800 0.040 0.000 1.136 181 D HN -0.061 nan 8.370 nan 0.000 0.499 182 S N 2.183 117.900 115.700 0.030 0.000 2.669 182 S HA 0.427 4.973 4.470 0.126 0.000 0.315 182 S C -0.552 174.067 174.600 0.031 0.000 1.106 182 S CA -0.860 57.359 58.200 0.033 0.000 1.107 182 S CB 0.719 63.935 63.200 0.027 0.000 0.990 182 S HN 0.428 nan 8.310 nan 0.000 0.471 183 R N 2.378 122.901 120.500 0.038 0.000 2.875 183 R HA 0.593 5.009 4.340 0.126 0.000 0.251 183 R C 0.235 176.565 176.300 0.051 0.000 1.123 183 R CA -0.797 55.325 56.100 0.037 0.000 1.064 183 R CB 0.673 30.992 30.300 0.031 0.000 1.205 183 R HN 0.656 nan 8.270 nan 0.000 0.503 184 N N -0.321 118.412 118.700 0.056 0.000 2.036 184 N HA 0.072 4.887 4.740 0.126 0.000 0.224 184 N C -0.474 175.096 175.510 0.099 0.000 1.381 184 N CA 0.027 53.122 53.050 0.074 0.000 0.746 184 N CB 0.573 39.094 38.487 0.056 0.000 1.213 184 N HN 0.489 nan 8.380 nan 0.000 0.524 185 N N 0.024 118.777 118.700 0.088 0.000 2.124 185 N HA -0.020 4.796 4.740 0.126 0.000 0.189 185 N C 1.132 176.760 175.510 0.196 0.000 1.050 185 N CA 1.115 54.225 53.050 0.099 0.000 0.848 185 N CB 0.026 38.534 38.487 0.035 0.000 1.027 185 N HN 0.032 nan 8.380 nan 0.000 0.435 186 G N 1.360 110.267 108.800 0.179 0.000 4.644 186 G HA2 0.183 4.219 3.960 0.126 0.000 0.307 186 G HA3 0.183 4.219 3.960 0.126 0.000 0.307 186 G C -0.626 174.521 174.900 0.413 0.000 1.331 186 G CA -0.276 45.032 45.100 0.346 0.000 1.059 186 G HN 0.181 nan 8.290 nan 0.000 0.590 187 E N 0.510 120.907 120.200 0.328 0.000 2.338 187 E HA 0.541 4.967 4.350 0.126 0.000 0.272 187 E C -0.546 176.215 176.600 0.268 0.000 1.029 187 E CA -0.215 56.328 56.400 0.238 0.000 0.872 187 E CB 1.122 31.000 29.700 0.297 0.000 1.015 187 E HN 0.438 nan 8.360 nan 0.000 0.417 188 F N -0.583 119.268 119.950 -0.164 0.000 2.799 188 F HA 0.521 5.128 4.527 0.134 0.000 0.316 188 F C -1.398 173.847 175.800 -0.925 0.000 1.155 188 F CA -1.032 56.565 58.000 -0.672 0.000 0.916 188 F CB 1.112 39.881 39.000 -0.384 0.000 1.294 188 F HN 0.262 nan 8.300 nan 0.000 0.447 189 S N 0.942 116.046 115.700 -0.994 0.000 2.546 189 S HA 0.812 5.357 4.470 0.126 0.000 0.272 189 S C -1.715 172.670 174.600 -0.358 0.000 1.140 189 S CA -0.184 57.610 58.200 -0.678 0.000 0.920 189 S CB 2.034 64.711 63.200 -0.872 0.000 1.083 189 S HN 1.014 nan 8.310 nan 0.000 0.476 190 T N 3.829 118.323 114.554 -0.099 0.000 2.876 190 T HA 0.600 5.026 4.350 0.126 0.000 0.289 190 T C -1.342 173.330 174.700 -0.047 0.000 1.014 190 T CA -0.530 61.543 62.100 -0.046 0.000 0.986 190 T CB 1.726 70.635 68.868 0.069 0.000 1.021 190 T HN 0.710 nan 8.240 nan 0.000 0.458 191 Q N 1.701 121.480 119.800 -0.035 0.000 2.331 191 Q HA 0.543 4.959 4.340 0.126 0.000 0.272 191 Q C -1.201 174.785 176.000 -0.024 0.000 1.062 191 Q CA -0.771 54.996 55.803 -0.061 0.000 0.806 191 Q CB 2.830 31.576 28.738 0.013 0.000 1.312 191 Q HN 0.602 nan 8.270 nan 0.000 0.431 192 E N 1.485 121.657 120.200 -0.047 0.000 2.408 192 E HA 0.485 4.910 4.350 0.126 0.000 0.275 192 E C -1.030 175.569 176.600 -0.003 0.000 0.935 192 E CA -0.844 55.545 56.400 -0.019 0.000 0.775 192 E CB 2.148 31.821 29.700 -0.045 0.000 1.277 192 E HN 0.323 nan 8.360 nan 0.000 0.455 193 I N 1.922 122.508 120.570 0.028 0.000 2.392 193 I HA 0.356 4.602 4.170 0.126 0.000 0.295 193 I C -0.202 175.918 176.117 0.005 0.000 0.985 193 I CA -0.370 60.968 61.300 0.064 0.000 1.221 193 I CB 1.110 39.162 38.000 0.087 0.000 1.366 193 I HN 0.400 nan 8.210 nan 0.000 0.467 194 R N 4.365 124.876 120.500 0.018 0.000 2.534 194 R HA 0.802 5.218 4.340 0.126 0.000 0.301 194 R C -0.911 175.324 176.300 -0.107 0.000 0.961 194 R CA -0.741 55.304 56.100 -0.091 0.000 0.871 194 R CB 2.398 32.650 30.300 -0.079 0.000 1.170 194 R HN 0.718 nan 8.270 nan 0.000 0.446 195 A N 2.957 125.618 122.820 -0.266 0.000 2.393 195 A HA 0.730 5.126 4.320 0.126 0.000 0.306 195 A C -1.631 175.804 177.584 -0.248 0.000 1.050 195 A CA -0.611 51.357 52.037 -0.114 0.000 0.724 195 A CB 0.946 19.953 19.000 0.011 0.000 1.248 195 A HN 0.655 nan 8.150 nan 0.000 0.424 196 Y N 0.456 120.849 120.300 0.153 0.000 2.492 196 Y HA 0.603 5.227 4.550 0.124 0.000 0.346 196 Y C -0.497 175.487 175.900 0.139 0.000 0.997 196 Y CA -0.880 57.321 58.100 0.168 0.000 1.025 196 Y CB 2.274 40.801 38.460 0.110 0.000 1.263 196 Y HN 0.541 nan 8.280 nan 0.000 0.454 197 L N 5.486 126.890 121.223 0.302 0.000 2.435 197 L HA 0.574 4.990 4.340 0.126 0.000 0.253 197 L C -2.722 174.250 176.870 0.169 0.000 1.087 197 L CA -2.046 52.906 54.840 0.187 0.000 0.950 197 L CB 0.778 42.905 42.059 0.114 0.000 1.304 197 L HN 0.271 nan 8.230 nan 0.000 0.453 198 P HA 0.057 nan 4.420 nan 0.000 0.258 198 P C -0.756 176.591 177.300 0.079 0.000 1.214 198 P CA 0.530 63.700 63.100 0.117 0.000 0.872 198 P CB 0.090 31.826 31.700 0.060 0.000 0.890 199 L N 3.130 124.406 121.223 0.089 0.000 2.312 199 L HA 0.437 4.853 4.340 0.126 0.000 0.281 199 L C 0.991 177.892 176.870 0.052 0.000 1.070 199 L CA 0.100 54.971 54.840 0.053 0.000 0.805 199 L CB 1.005 43.097 42.059 0.056 0.000 1.174 199 L HN 0.185 nan 8.230 nan 0.000 0.434 200 T N 4.397 118.967 114.554 0.027 0.000 3.133 200 T HA 0.429 4.854 4.350 0.126 0.000 0.368 200 T C -0.330 174.373 174.700 0.004 0.000 1.190 200 T CA -0.263 61.845 62.100 0.013 0.000 1.282 200 T CB 0.000 68.871 68.868 0.005 0.000 1.042 200 T HN 0.318 nan 8.240 nan 0.000 0.536 201 L N 3.711 124.941 121.223 0.011 0.000 2.603 201 L HA 0.488 4.904 4.340 0.126 0.000 0.242 201 L C 1.435 178.313 176.870 0.014 0.000 1.169 201 L CA -0.168 54.672 54.840 0.000 0.000 1.029 201 L CB 0.142 42.188 42.059 -0.022 0.000 1.361 201 L HN 0.846 nan 8.230 nan 0.000 0.439 202 G N 1.830 110.628 108.800 -0.004 0.000 3.274 202 G HA2 -0.416 3.620 3.960 0.126 0.000 0.313 202 G HA3 -0.416 3.620 3.960 0.126 0.000 0.313 202 G C 0.764 175.625 174.900 -0.065 0.000 1.295 202 G CA 0.941 46.033 45.100 -0.013 0.000 1.004 202 G HN 0.584 nan 8.290 nan 0.000 0.614 203 N N 0.186 118.838 118.700 -0.081 0.000 2.348 203 N HA 0.231 5.046 4.740 0.126 0.000 0.183 203 N C 0.391 175.619 175.510 -0.470 0.000 1.094 203 N CA 0.111 52.924 53.050 -0.394 0.000 0.885 203 N CB 0.330 38.357 38.487 -0.767 0.000 1.065 203 N HN 0.615 nan 8.380 nan 0.000 0.472 204 H N 0.176 119.081 119.070 -0.276 0.000 2.679 204 H HA 0.384 5.016 4.556 0.126 0.000 0.369 204 H C -0.363 174.838 175.328 -0.212 0.000 1.178 204 H CA 0.137 56.059 56.048 -0.209 0.000 1.419 204 H CB 0.817 30.582 29.762 0.005 0.000 1.458 204 H HN -0.169 nan 8.280 nan 0.000 0.605 205 S N 0.704 116.306 115.700 -0.163 0.000 2.652 205 S HA 0.378 4.923 4.470 0.126 0.000 0.273 205 S C -1.132 173.437 174.600 -0.052 0.000 1.172 205 S CA -0.827 57.336 58.200 -0.061 0.000 1.009 205 S CB 0.735 63.925 63.200 -0.017 0.000 1.094 205 S HN 0.627 nan 8.310 nan 0.000 0.471 206 V N 1.389 121.359 119.914 0.095 0.000 2.769 206 V HA 0.972 5.168 4.120 0.126 0.000 0.312 206 V C -0.773 175.471 176.094 0.249 0.000 1.061 206 V CA -0.298 62.109 62.300 0.179 0.000 0.931 206 V CB 2.113 34.058 31.823 0.204 0.000 1.010 206 V HN 0.678 nan 8.190 nan 0.000 0.433 207 T N 6.204 120.974 114.554 0.361 0.000 3.066 207 T HA 0.547 4.973 4.350 0.126 0.000 0.318 207 T C -2.960 172.013 174.700 0.454 0.000 0.979 207 T CA -0.738 61.593 62.100 0.386 0.000 1.025 207 T CB 1.664 70.786 68.868 0.422 0.000 1.002 207 T HN 0.732 nan 8.240 nan 0.000 0.453 208 P HA 0.596 nan 4.420 nan 0.000 0.279 208 P C -1.317 176.217 177.300 0.391 0.000 1.252 208 P CA -0.502 62.787 63.100 0.314 0.000 0.811 208 P CB 0.492 32.300 31.700 0.180 0.000 1.035 209 Y N -2.798 117.567 120.300 0.109 0.000 2.713 209 Y HA 0.810 5.432 4.550 0.121 0.000 0.335 209 Y C -1.411 174.446 175.900 -0.072 0.000 1.222 209 Y CA -0.944 57.128 58.100 -0.045 0.000 1.061 209 Y CB 0.584 38.991 38.460 -0.089 0.000 1.314 209 Y HN 0.478 nan 8.280 nan 0.000 0.453 210 T N 0.990 115.464 114.554 -0.133 0.000 2.885 210 T HA 0.617 5.043 4.350 0.126 0.000 0.322 210 T C -2.016 172.600 174.700 -0.140 0.000 1.387 210 T CA -0.983 61.018 62.100 -0.165 0.000 1.041 210 T CB 1.328 70.157 68.868 -0.066 0.000 1.287 210 T HN 0.817 nan 8.240 nan 0.000 0.491 211 R N 2.854 123.258 120.500 -0.160 0.000 2.439 211 R HA 0.622 5.037 4.340 0.126 0.000 0.310 211 R C -0.909 175.280 176.300 -0.185 0.000 0.955 211 R CA -0.670 55.326 56.100 -0.173 0.000 0.853 211 R CB 1.576 31.749 30.300 -0.211 0.000 1.171 211 R HN 0.473 nan 8.270 nan 0.000 0.449 212 I N 1.695 122.199 120.570 -0.110 0.000 2.362 212 I HA 0.263 4.509 4.170 0.126 0.000 0.289 212 I C 0.825 176.898 176.117 -0.073 0.000 0.994 212 I CA -0.477 60.779 61.300 -0.075 0.000 1.158 212 I CB 2.017 40.018 38.000 0.003 0.000 1.315 212 I HN 0.670 nan 8.210 nan 0.000 0.451 213 G N 5.972 114.712 108.800 -0.100 0.000 2.343 213 G HA2 0.317 4.353 3.960 0.126 0.000 0.254 213 G HA3 0.317 4.353 3.960 0.126 0.000 0.254 213 G C 0.607 175.499 174.900 -0.012 0.000 1.277 213 G CA -0.241 44.814 45.100 -0.074 0.000 0.909 213 G HN 0.601 nan 8.290 nan 0.000 0.502 214 L N 1.606 122.838 121.223 0.014 0.000 1.995 214 L HA 0.241 4.656 4.340 0.126 0.000 0.206 214 L C 0.862 177.762 176.870 0.051 0.000 1.098 214 L CA 0.986 55.857 54.840 0.052 0.000 0.762 214 L CB 0.006 42.121 42.059 0.094 0.000 0.900 214 L HN 0.465 nan 8.230 nan 0.000 0.441 215 D N -1.323 119.110 120.400 0.054 0.000 2.671 215 D HA 0.445 5.160 4.640 0.126 0.000 0.232 215 D C -1.135 175.185 176.300 0.033 0.000 1.114 215 D CA -0.504 53.538 54.000 0.070 0.000 0.858 215 D CB 1.522 42.394 40.800 0.119 0.000 1.544 215 D HN -0.084 nan 8.370 nan 0.000 0.471 216 R N 2.553 123.082 120.500 0.048 0.000 2.515 216 R HA 0.510 4.926 4.340 0.126 0.000 0.291 216 R C -1.050 175.309 176.300 0.098 0.000 1.046 216 R CA -0.941 55.144 56.100 -0.026 0.000 0.914 216 R CB 1.755 32.011 30.300 -0.073 0.000 1.191 216 R HN 0.499 nan 8.270 nan 0.000 0.435 217 W N 0.774 122.053 121.300 -0.036 0.000 3.031 217 W HA 0.737 5.473 4.660 0.128 0.000 0.337 217 W C -1.078 175.358 176.519 -0.139 0.000 1.187 217 W CA -1.109 56.187 57.345 -0.081 0.000 1.166 217 W CB 1.347 30.770 29.460 -0.060 0.000 1.437 217 W HN 0.605 nan 8.180 nan 0.000 0.551 218 S N 0.128 115.860 115.700 0.053 0.000 2.638 218 S HA 0.336 4.882 4.470 0.126 0.000 0.274 218 S C -0.557 173.895 174.600 -0.247 0.000 1.157 218 S CA -0.745 57.262 58.200 -0.321 0.000 0.826 218 S CB 1.647 64.098 63.200 -1.249 0.000 1.139 218 S HN 0.387 nan 8.310 nan 0.000 0.474 219 N N 1.475 119.940 118.700 -0.392 0.000 2.362 219 N HA 0.317 5.133 4.740 0.126 0.000 0.204 219 N C -0.559 174.945 175.510 -0.010 0.000 1.166 219 N CA 0.060 53.056 53.050 -0.091 0.000 0.831 219 N CB -0.312 38.290 38.487 0.191 0.000 1.008 219 N HN 0.687 nan 8.380 nan 0.000 0.472 220 W N -2.999 118.348 121.300 0.078 0.000 2.881 220 W HA 0.211 4.943 4.660 0.120 0.000 0.380 220 W C -0.992 175.593 176.519 0.111 0.000 1.170 220 W CA -0.826 56.556 57.345 0.060 0.000 1.171 220 W CB 0.129 29.597 29.460 0.014 0.000 1.464 220 W HN -0.034 nan 8.180 nan 0.000 0.574 221 D N 1.146 121.900 120.400 0.590 0.000 2.689 221 D HA -0.252 4.464 4.640 0.126 0.000 0.237 221 D C -0.689 175.906 176.300 0.493 0.000 1.148 221 D CA 2.547 56.847 54.000 0.500 0.000 0.656 221 D CB -1.113 40.051 40.800 0.606 0.000 1.050 221 D HN 0.622 nan 8.370 nan 0.000 0.426 222 W N 1.198 122.591 121.300 0.154 0.000 3.216 222 W HA 0.001 4.741 4.660 0.133 0.000 0.265 222 W C -1.835 174.727 176.519 0.071 0.000 1.180 222 W CA -0.656 56.750 57.345 0.102 0.000 1.211 222 W CB -0.630 28.895 29.460 0.108 0.000 0.668 222 W HN 0.037 nan 8.180 nan 0.000 0.288 223 Q N 5.237 125.103 119.800 0.110 0.000 2.425 223 Q HA 0.347 4.762 4.340 0.126 0.000 0.254 223 Q C -1.069 175.062 176.000 0.218 0.000 1.032 223 Q CA 0.583 56.620 55.803 0.389 0.000 0.798 223 Q CB 1.496 30.473 28.738 0.397 0.000 1.210 223 Q HN 0.469 nan 8.270 nan 0.000 0.491 224 D N 1.938 122.481 120.400 0.239 0.000 2.540 224 D HA -0.044 4.672 4.640 0.126 0.000 0.201 224 D C -1.369 175.040 176.300 0.181 0.000 0.980 224 D CA -0.299 53.805 54.000 0.173 0.000 0.896 224 D CB 1.069 41.941 40.800 0.120 0.000 3.727 224 D HN 0.656 nan 8.370 nan 0.000 0.466 225 D N 2.643 123.137 120.400 0.156 0.000 2.371 225 D HA 0.314 5.030 4.640 0.126 0.000 0.256 225 D C 0.073 176.449 176.300 0.126 0.000 1.193 225 D CA 0.026 54.123 54.000 0.161 0.000 0.881 225 D CB 1.887 42.774 40.800 0.144 0.000 1.143 225 D HN 0.355 nan 8.370 nan 0.000 0.473 226 I N 0.460 121.106 120.570 0.127 0.000 3.264 226 I HA 0.184 4.430 4.170 0.126 0.000 0.315 226 I C -0.339 175.822 176.117 0.073 0.000 1.154 226 I CA -0.739 60.589 61.300 0.045 0.000 0.962 226 I CB 2.721 40.663 38.000 -0.098 0.000 1.265 226 I HN 0.344 nan 8.210 nan 0.000 0.463 227 E N 2.115 122.337 120.200 0.037 0.000 2.743 227 E HA 0.297 4.723 4.350 0.126 0.000 0.222 227 E C -1.228 175.365 176.600 -0.012 0.000 0.959 227 E CA -0.047 56.424 56.400 0.117 0.000 1.198 227 E CB 0.455 30.293 29.700 0.230 0.000 1.100 227 E HN 0.485 nan 8.360 nan 0.000 0.518 228 R N 0.340 120.696 120.500 -0.240 0.000 2.626 228 R HA 0.538 4.954 4.340 0.126 0.000 0.274 228 R C -1.304 174.555 176.300 -0.735 0.000 1.031 228 R CA -0.676 55.139 56.100 -0.476 0.000 0.898 228 R CB 1.563 31.785 30.300 -0.131 0.000 1.222 228 R HN 0.092 nan 8.270 nan 0.000 0.455 229 E N 0.961 120.534 120.200 -1.046 0.000 2.334 229 E HA 0.542 4.968 4.350 0.126 0.000 0.280 229 E C -0.973 175.139 176.600 -0.813 0.000 0.899 229 E CA -0.697 55.124 56.400 -0.964 0.000 0.813 229 E CB 1.470 30.841 29.700 -0.547 0.000 1.318 229 E HN 0.839 nan 8.360 nan 0.000 0.399 230 G N 3.490 111.970 108.800 -0.533 0.000 3.937 230 G HA2 0.142 4.177 3.960 0.126 0.000 0.232 230 G HA3 0.142 4.177 3.960 0.126 0.000 0.232 230 G C -0.424 174.027 174.900 -0.748 0.000 3.605 230 G CA 0.177 44.809 45.100 -0.780 0.000 0.702 230 G HN 0.630 nan 8.290 nan 0.000 0.296 231 H N -0.117 118.650 119.070 -0.505 0.000 1.795 231 H HA 0.017 4.649 4.556 0.127 0.000 0.115 231 H C 0.048 174.863 175.328 -0.855 0.000 1.239 231 H CA 1.296 57.096 56.048 -0.414 0.000 0.420 231 H CB -0.263 29.312 29.762 -0.312 0.000 0.314 231 H HN 0.521 nan 8.280 nan 0.000 0.206 232 D N 1.164 121.092 120.400 -0.788 0.000 2.437 232 D HA 0.479 5.195 4.640 0.126 0.000 0.259 232 D C -0.247 175.412 176.300 -1.069 0.000 1.118 232 D CA -0.379 52.975 54.000 -1.076 0.000 1.017 232 D CB 1.155 41.636 40.800 -0.533 0.000 1.120 232 D HN 0.104 nan 8.370 nan 0.000 0.541 233 F N -1.460 118.196 119.950 -0.490 0.000 2.654 233 F HA 0.384 5.013 4.527 0.170 0.000 0.334 233 F C 0.537 176.008 175.800 -0.548 0.000 1.078 233 F CA -1.439 56.245 58.000 -0.527 0.000 0.986 233 F CB 0.535 39.130 39.000 -0.675 0.000 1.362 233 F HN 0.022 nan 8.300 nan 0.000 0.498 234 N N 1.642 120.047 118.700 -0.492 0.000 2.483 234 N HA 0.361 5.176 4.740 0.126 0.000 0.264 234 N C -0.701 174.199 175.510 -1.017 0.000 1.197 234 N CA -0.117 52.437 53.050 -0.828 0.000 0.927 234 N CB 0.337 38.019 38.487 -1.342 0.000 1.065 234 N HN 0.650 nan 8.380 nan 0.000 0.461 235 R N -1.036 119.031 120.500 -0.722 0.000 2.710 235 R HA 0.682 5.098 4.340 0.126 0.000 0.270 235 R C -1.389 174.790 176.300 -0.202 0.000 1.021 235 R CA -1.073 54.752 56.100 -0.458 0.000 0.889 235 R CB 0.640 30.763 30.300 -0.294 0.000 1.243 235 R HN 0.144 nan 8.270 nan 0.000 0.464 236 V N -1.041 118.898 119.914 0.042 0.000 2.581 236 V HA 1.009 5.205 4.120 0.126 0.000 0.303 236 V C -0.000 175.979 176.094 -0.192 0.000 1.041 236 V CA -0.038 62.247 62.300 -0.024 0.000 0.907 236 V CB 1.270 33.227 31.823 0.222 0.000 0.994 236 V HN 1.086 nan 8.190 nan 0.000 0.442 237 G N 2.340 110.791 108.800 -0.583 0.000 2.660 237 G HA2 0.673 4.708 3.960 0.126 0.000 0.290 237 G HA3 0.673 4.708 3.960 0.126 0.000 0.290 237 G C -2.250 172.575 174.900 -0.125 0.000 1.432 237 G CA -0.821 44.047 45.100 -0.387 0.000 0.807 237 G HN 1.043 nan 8.290 nan 0.000 0.485 238 L N 0.145 121.558 121.223 0.318 0.000 2.408 238 L HA 0.868 5.284 4.340 0.126 0.000 0.268 238 L C -1.716 175.491 176.870 0.562 0.000 0.986 238 L CA -1.198 53.901 54.840 0.431 0.000 0.820 238 L CB 1.853 44.084 42.059 0.286 0.000 1.303 238 L HN 0.560 nan 8.230 nan 0.000 0.411 239 F N 5.047 125.242 119.950 0.408 0.000 2.507 239 F HA 0.547 5.146 4.527 0.120 0.000 0.325 239 F C -1.679 174.301 175.800 0.301 0.000 1.116 239 F CA -0.563 57.635 58.000 0.330 0.000 0.930 239 F CB 1.228 40.374 39.000 0.244 0.000 1.146 239 F HN 0.542 nan 8.300 nan 0.000 0.447 240 Y N 4.080 123.902 120.300 -0.797 0.000 2.487 240 Y HA 0.781 5.406 4.550 0.125 0.000 0.337 240 Y C -0.474 174.789 175.900 -1.062 0.000 1.076 240 Y CA -0.701 56.995 58.100 -0.674 0.000 1.115 240 Y CB 2.155 40.463 38.460 -0.253 0.000 1.235 240 Y HN 0.859 nan 8.280 nan 0.000 0.468 241 G N 3.460 111.537 108.800 -1.204 0.000 2.761 241 G HA2 0.382 4.418 3.960 0.126 0.000 0.296 241 G HA3 0.382 4.418 3.960 0.126 0.000 0.296 241 G C -2.806 171.728 174.900 -0.609 0.000 1.416 241 G CA -0.579 44.125 45.100 -0.660 0.000 1.105 241 G HN 0.593 nan 8.290 nan 0.000 0.565 242 Y N 2.043 122.046 120.300 -0.495 0.000 2.373 242 Y HA 0.577 5.203 4.550 0.126 0.000 0.336 242 Y C -1.360 174.285 175.900 -0.426 0.000 0.979 242 Y CA -0.885 56.886 58.100 -0.548 0.000 1.080 242 Y CB 2.438 40.546 38.460 -0.587 0.000 1.190 242 Y HN 0.496 nan 8.280 nan 0.000 0.446 243 D N 5.206 125.156 120.400 -0.749 0.000 2.425 243 D HA 0.172 4.888 4.640 0.126 0.000 0.240 243 D C -0.184 175.804 176.300 -0.519 0.000 1.080 243 D CA -0.292 53.471 54.000 -0.395 0.000 0.836 243 D CB 0.747 41.410 40.800 -0.228 0.000 1.125 243 D HN 0.534 nan 8.370 nan 0.000 0.525 244 F N 2.094 122.014 119.950 -0.050 0.000 2.367 244 F HA -0.044 4.558 4.527 0.124 0.000 0.298 244 F C 2.050 177.853 175.800 0.005 0.000 1.094 244 F CA 0.143 58.163 58.000 0.033 0.000 1.409 244 F CB 0.081 39.173 39.000 0.155 0.000 1.064 244 F HN 0.376 nan 8.300 nan 0.000 0.528 245 Q N 0.097 119.998 119.800 0.169 0.000 2.342 245 Q HA -0.262 4.153 4.340 0.126 0.000 0.196 245 Q C 1.010 177.090 176.000 0.134 0.000 0.629 245 Q CA 1.037 56.902 55.803 0.103 0.000 1.365 245 Q CB -2.273 26.495 28.738 0.051 0.000 1.406 245 Q HN 0.377 nan 8.270 nan 0.000 0.840 246 N N -0.330 118.490 118.700 0.200 0.000 2.111 246 N HA -0.213 4.603 4.740 0.126 0.000 0.197 246 N C 1.500 177.105 175.510 0.159 0.000 1.011 246 N CA 2.918 56.089 53.050 0.201 0.000 0.880 246 N CB -0.439 38.187 38.487 0.232 0.000 1.031 246 N HN 0.819 nan 8.380 nan 0.000 0.444 247 G N -0.855 108.008 108.800 0.106 0.000 2.231 247 G HA2 -0.225 3.811 3.960 0.126 0.000 0.206 247 G HA3 -0.225 3.811 3.960 0.126 0.000 0.206 247 G C -0.216 174.717 174.900 0.055 0.000 0.996 247 G CA 0.085 45.138 45.100 -0.078 0.000 0.645 247 G HN 0.324 nan 8.290 nan 0.000 0.498 248 L N 3.095 124.499 121.223 0.302 0.000 2.283 248 L HA 0.777 5.193 4.340 0.126 0.000 0.287 248 L C 0.130 177.285 176.870 0.476 0.000 1.073 248 L CA -0.191 54.885 54.840 0.392 0.000 0.822 248 L CB 1.212 43.419 42.059 0.247 0.000 1.186 248 L HN 0.103 nan 8.230 nan 0.000 0.436 249 S N 3.599 119.515 115.700 0.360 0.000 2.578 249 S HA 0.842 5.387 4.470 0.126 0.000 0.301 249 S C -0.609 174.200 174.600 0.348 0.000 1.091 249 S CA -0.492 57.913 58.200 0.341 0.000 1.032 249 S CB 1.974 65.290 63.200 0.193 0.000 1.064 249 S HN 0.603 nan 8.310 nan 0.000 0.508 250 V N -0.263 119.857 119.914 0.342 0.000 3.126 250 V HA 1.048 5.244 4.120 0.126 0.000 0.314 250 V C -0.563 175.656 176.094 0.208 0.000 1.138 250 V CA -0.825 61.645 62.300 0.283 0.000 1.034 250 V CB 1.658 33.669 31.823 0.313 0.000 1.075 250 V HN 1.012 nan 8.190 nan 0.000 0.442 251 S N 1.332 117.157 115.700 0.208 0.000 2.550 251 S HA 0.881 5.426 4.470 0.126 0.000 0.270 251 S C -1.669 173.035 174.600 0.175 0.000 1.145 251 S CA -0.738 57.556 58.200 0.157 0.000 0.852 251 S CB 1.634 65.034 63.200 0.333 0.000 1.119 251 S HN 1.050 nan 8.310 nan 0.000 0.465 252 L N 1.255 122.546 121.223 0.114 0.000 2.422 252 L HA 0.779 5.195 4.340 0.126 0.000 0.264 252 L C -0.504 176.481 176.870 0.191 0.000 0.984 252 L CA -0.211 54.716 54.840 0.145 0.000 0.819 252 L CB 1.953 44.075 42.059 0.104 0.000 1.330 252 L HN 1.011 nan 8.230 nan 0.000 0.410 253 E N 1.383 121.734 120.200 0.251 0.000 2.321 253 E HA 0.542 4.968 4.350 0.126 0.000 0.278 253 E C -2.148 174.637 176.600 0.308 0.000 0.902 253 E CA -0.641 55.992 56.400 0.390 0.000 0.758 253 E CB 2.218 32.251 29.700 0.556 0.000 1.213 253 E HN 0.479 nan 8.360 nan 0.000 0.426 254 Y N 2.423 122.873 120.300 0.250 0.000 2.534 254 Y HA 0.757 5.385 4.550 0.131 0.000 0.345 254 Y C -1.934 174.148 175.900 0.303 0.000 1.031 254 Y CA -0.460 57.760 58.100 0.199 0.000 1.022 254 Y CB 2.145 40.678 38.460 0.121 0.000 1.292 254 Y HN 0.608 nan 8.280 nan 0.000 0.459 255 A N 5.613 128.209 122.820 -0.374 0.000 2.488 255 A HA 0.588 4.984 4.320 0.126 0.000 0.295 255 A C -2.412 175.057 177.584 -0.192 0.000 1.045 255 A CA -0.514 51.473 52.037 -0.083 0.000 0.703 255 A CB 0.588 19.669 19.000 0.135 0.000 1.271 255 A HN 0.779 nan 8.150 nan 0.000 0.400 256 F N 2.032 121.945 119.950 -0.062 0.000 2.421 256 F HA 0.687 5.284 4.527 0.118 0.000 0.337 256 F C 0.091 175.951 175.800 0.099 0.000 1.105 256 F CA -0.126 57.907 58.000 0.056 0.000 1.049 256 F CB 1.297 40.455 39.000 0.263 0.000 1.139 256 F HN 0.663 nan 8.300 nan 0.000 0.479 257 E N 5.065 124.805 120.200 -0.766 0.000 2.288 257 E HA 0.453 4.879 4.350 0.126 0.000 0.268 257 E C -1.776 174.466 176.600 -0.597 0.000 0.885 257 E CA -0.901 55.133 56.400 -0.611 0.000 0.767 257 E CB 2.141 31.497 29.700 -0.573 0.000 1.220 257 E HN 0.692 nan 8.360 nan 0.000 0.427 258 W N 0.554 121.627 121.300 -0.379 0.000 3.032 258 W HA 0.601 5.329 4.660 0.113 0.000 0.341 258 W C -1.351 175.156 176.519 -0.021 0.000 1.202 258 W CA -1.027 56.208 57.345 -0.183 0.000 1.132 258 W CB 1.222 30.642 29.460 -0.067 0.000 1.465 258 W HN 0.485 nan 8.180 nan 0.000 0.576 259 Q N 1.805 121.732 119.800 0.212 0.000 2.285 259 Q HA 0.201 4.617 4.340 0.126 0.000 0.269 259 Q C -1.309 174.679 176.000 -0.020 0.000 1.030 259 Q CA -0.738 55.079 55.803 0.024 0.000 0.788 259 Q CB 2.127 30.849 28.738 -0.028 0.000 1.266 259 Q HN 0.524 nan 8.270 nan 0.000 0.438 260 D N 1.912 122.303 120.400 -0.016 0.000 2.488 260 D HA 0.055 4.771 4.640 0.126 0.000 0.238 260 D C -1.015 175.132 176.300 -0.256 0.000 1.138 260 D CA 1.032 55.023 54.000 -0.015 0.000 0.873 260 D CB 0.501 41.331 40.800 0.051 0.000 1.183 260 D HN 0.424 nan 8.370 nan 0.000 0.458 261 H N 1.765 120.884 119.070 0.082 0.000 3.008 261 H HA 0.235 4.864 4.556 0.122 0.000 0.354 261 H C -0.293 175.070 175.328 0.057 0.000 1.252 261 H CA -0.633 55.441 56.048 0.044 0.000 1.117 261 H CB 1.940 31.680 29.762 -0.038 0.000 1.857 261 H HN 0.433 nan 8.280 nan 0.000 0.547 262 D N -0.359 120.184 120.400 0.239 0.000 2.455 262 D HA -0.084 4.632 4.640 0.126 0.000 0.228 262 D C 1.458 177.825 176.300 0.110 0.000 1.070 262 D CA 0.199 54.292 54.000 0.155 0.000 0.881 262 D CB 0.638 41.536 40.800 0.164 0.000 1.087 262 D HN 0.598 nan 8.370 nan 0.000 0.498 263 E N 1.148 121.400 120.200 0.087 0.000 2.512 263 E HA 0.063 4.488 4.350 0.126 0.000 0.195 263 E C 1.077 177.692 176.600 0.024 0.000 1.083 263 E CA 0.819 57.251 56.400 0.054 0.000 0.873 263 E CB 0.192 29.920 29.700 0.046 0.000 0.897 263 E HN 0.294 nan 8.360 nan 0.000 0.514 264 G N -0.808 108.008 108.800 0.028 0.000 4.203 264 G HA2 -0.095 3.940 3.960 0.126 0.000 0.197 264 G HA3 -0.095 3.940 3.960 0.126 0.000 0.197 264 G C -0.066 174.851 174.900 0.028 0.000 1.112 264 G CA 0.184 45.296 45.100 0.020 0.000 0.856 264 G HN 0.331 nan 8.290 nan 0.000 0.317 265 D N -1.142 119.278 120.400 0.033 0.000 3.861 265 D HA 0.432 5.148 4.640 0.126 0.000 0.364 265 D C -1.193 175.167 176.300 0.099 0.000 1.563 265 D CA 0.607 54.644 54.000 0.062 0.000 0.940 265 D CB 0.650 41.477 40.800 0.045 0.000 1.496 265 D HN 0.443 nan 8.370 nan 0.000 0.588 266 S N -0.212 115.555 115.700 0.112 0.000 2.536 266 S HA 0.547 5.093 4.470 0.126 0.000 0.298 266 S C -1.494 173.194 174.600 0.147 0.000 1.083 266 S CA -0.590 57.715 58.200 0.175 0.000 0.995 266 S CB 1.104 64.399 63.200 0.158 0.000 1.058 266 S HN 0.253 nan 8.310 nan 0.000 0.488 267 D N 3.281 123.806 120.400 0.208 0.000 2.312 267 D HA 0.363 5.078 4.640 0.126 0.000 0.252 267 D C -0.490 175.836 176.300 0.043 0.000 1.150 267 D CA 0.151 54.202 54.000 0.085 0.000 0.870 267 D CB 0.987 41.901 40.800 0.189 0.000 1.153 267 D HN 0.438 nan 8.370 nan 0.000 0.457 268 K N 1.921 122.193 120.400 -0.213 0.000 2.397 268 K HA 0.502 4.898 4.320 0.126 0.000 0.253 268 K C -0.861 175.342 176.600 -0.661 0.000 0.932 268 K CA -0.657 55.477 56.287 -0.255 0.000 0.795 268 K CB 1.822 34.335 32.500 0.021 0.000 1.159 268 K HN 0.237 nan 8.250 nan 0.000 0.424 269 F N 1.263 120.759 119.950 -0.756 0.000 2.561 269 F HA 0.403 4.977 4.527 0.079 0.000 0.321 269 F C 0.390 175.682 175.800 -0.846 0.000 1.065 269 F CA -0.983 56.585 58.000 -0.720 0.000 0.934 269 F CB 1.656 40.154 39.000 -0.837 0.000 1.215 269 F HN 0.341 nan 8.300 nan 0.000 0.471 270 H N 1.280 120.363 119.070 0.023 0.000 2.495 270 H HA 0.233 4.816 4.556 0.046 0.000 0.348 270 H C -1.678 173.657 175.328 0.012 0.000 1.113 270 H CA -0.723 55.328 56.048 0.005 0.000 1.195 270 H CB 2.302 32.125 29.762 0.102 0.000 1.521 270 H HN 0.732 nan 8.280 nan 0.000 0.509 271 Y N 1.594 121.811 120.300 -0.138 0.000 2.364 271 Y HA 0.577 5.183 4.550 0.094 0.000 0.340 271 Y C -1.295 174.548 175.900 -0.095 0.000 0.975 271 Y CA -0.723 57.318 58.100 -0.098 0.000 1.089 271 Y CB 1.164 39.566 38.460 -0.097 0.000 1.192 271 Y HN 0.753 nan 8.280 nan 0.000 0.454 272 A N 3.496 125.989 122.820 -0.545 0.000 2.435 272 A HA 0.878 5.274 4.320 0.126 0.000 0.304 272 A C -0.746 176.442 177.584 -0.660 0.000 1.064 272 A CA -0.403 51.376 52.037 -0.430 0.000 0.727 272 A CB 1.466 20.432 19.000 -0.057 0.000 1.284 272 A HN 1.254 nan 8.150 nan 0.000 0.415 273 G N 0.477 109.053 108.800 -0.372 0.000 2.267 273 G HA2 0.543 4.579 3.960 0.126 0.000 0.285 273 G HA3 0.543 4.579 3.960 0.126 0.000 0.285 273 G C -1.267 173.667 174.900 0.056 0.000 1.323 273 G CA -0.247 44.737 45.100 -0.193 0.000 1.306 273 G HN 0.909 nan 8.290 nan 0.000 0.617 274 V N 1.329 121.310 119.914 0.111 0.000 2.481 274 V HA 0.906 5.102 4.120 0.126 0.000 0.286 274 V C 0.922 177.142 176.094 0.210 0.000 1.042 274 V CA 0.099 62.499 62.300 0.168 0.000 0.928 274 V CB 1.518 33.438 31.823 0.163 0.000 0.986 274 V HN 0.909 nan 8.190 nan 0.000 0.462 275 G N 2.351 111.288 108.800 0.227 0.000 2.569 275 G HA2 0.707 4.743 3.960 0.126 0.000 0.300 275 G HA3 0.707 4.743 3.960 0.126 0.000 0.300 275 G C -1.666 173.373 174.900 0.232 0.000 1.269 275 G CA -0.616 44.634 45.100 0.250 0.000 0.959 275 G HN 0.565 nan 8.290 nan 0.000 0.478 276 V N 1.229 121.280 119.914 0.228 0.000 2.760 276 V HA 0.543 4.739 4.120 0.126 0.000 0.309 276 V C -0.761 175.475 176.094 0.238 0.000 1.077 276 V CA -1.056 61.373 62.300 0.216 0.000 0.910 276 V CB 2.019 33.936 31.823 0.156 0.000 1.008 276 V HN 0.796 nan 8.190 nan 0.000 0.424 277 N N 2.491 121.352 118.700 0.268 0.000 2.238 277 N HA 0.455 5.271 4.740 0.126 0.000 0.302 277 N C -2.166 173.533 175.510 0.316 0.000 1.072 277 N CA -0.317 52.904 53.050 0.284 0.000 0.792 277 N CB 2.721 41.401 38.487 0.321 0.000 1.425 277 N HN 0.715 nan 8.380 nan 0.000 0.478 278 Y N 1.679 122.095 120.300 0.193 0.000 2.361 278 Y HA 0.365 4.990 4.550 0.125 0.000 0.337 278 Y C -0.564 175.523 175.900 0.312 0.000 0.965 278 Y CA -0.480 57.770 58.100 0.251 0.000 1.091 278 Y CB 1.088 39.698 38.460 0.250 0.000 1.182 278 Y HN 0.486 nan 8.280 nan 0.000 0.450 279 S N 5.798 121.316 115.700 -0.302 0.000 2.654 279 S HA 0.893 5.439 4.470 0.126 0.000 0.283 279 S C -0.951 173.520 174.600 -0.215 0.000 1.180 279 S CA -0.390 57.665 58.200 -0.241 0.000 1.021 279 S CB 1.752 64.865 63.200 -0.145 0.000 1.018 279 S HN 0.849 nan 8.310 nan 0.000 0.532 280 F N 0.000 119.979 119.950 0.048 0.000 2.286 280 F HA 0.000 4.602 4.527 0.125 0.000 0.279 280 F CA 0.000 58.099 58.000 0.164 0.000 1.383 280 F CB 0.000 39.127 39.000 0.212 0.000 1.145 280 F HN 0.000 nan 8.300 nan 0.000 0.574