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 3c9n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRMAPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRESLRN LRGYYNQSEA GSHTLQRMYG DATA SEQUENCE cDVGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE REAEQWRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.735 174.900 -0.276 0.000 0.946 1 G CA 0.000 44.998 45.100 -0.171 0.000 0.502 2 S N 0.083 115.612 115.700 -0.285 0.000 2.632 2 S HA 0.789 5.259 4.470 -0.000 0.000 0.271 2 S C -0.380 173.950 174.600 -0.450 0.000 1.260 2 S CA -0.382 57.679 58.200 -0.231 0.000 1.010 2 S CB 1.717 64.857 63.200 -0.099 0.000 0.965 2 S HN 0.259 nan 8.310 nan 0.000 0.534 3 H N -0.281 118.806 119.070 0.029 0.000 2.980 3 H HA 0.601 5.157 4.556 -0.000 0.000 0.367 3 H C -0.994 174.374 175.328 0.065 0.000 1.206 3 H CA -0.686 55.389 56.048 0.046 0.000 1.126 3 H CB 2.138 31.923 29.762 0.038 0.000 1.838 3 H HN 0.691 nan 8.280 nan 0.000 0.552 4 S N 1.442 117.278 115.700 0.226 0.000 2.542 4 S HA 0.482 4.952 4.470 -0.000 0.000 0.293 4 S C -0.452 174.272 174.600 0.206 0.000 1.089 4 S CA -0.732 57.576 58.200 0.179 0.000 0.961 4 S CB 2.365 65.641 63.200 0.127 0.000 1.062 4 S HN 0.521 nan 8.310 nan 0.000 0.483 5 M N 3.079 122.799 119.600 0.200 0.000 2.311 5 M HA 0.590 5.070 4.480 -0.000 0.000 0.325 5 M C -1.360 175.015 176.300 0.124 0.000 1.061 5 M CA -0.381 55.054 55.300 0.224 0.000 0.957 5 M CB 0.898 33.676 32.600 0.297 0.000 1.646 5 M HN 0.469 nan 8.290 nan 0.000 0.434 6 R N 3.503 124.004 120.500 0.003 0.000 2.673 6 R HA 0.444 4.784 4.340 -0.000 0.000 0.281 6 R C -2.080 173.847 176.300 -0.622 0.000 0.991 6 R CA -0.579 55.326 56.100 -0.326 0.000 0.896 6 R CB 1.920 31.932 30.300 -0.480 0.000 1.201 6 R HN 0.712 nan 8.270 nan 0.000 0.457 7 Y N 1.274 121.103 120.300 -0.786 0.000 2.409 7 Y HA 0.506 5.056 4.550 -0.000 0.000 0.339 7 Y C -0.210 175.098 175.900 -0.986 0.000 1.033 7 Y CA -0.563 57.095 58.100 -0.736 0.000 1.094 7 Y CB 1.519 39.454 38.460 -0.875 0.000 1.210 7 Y HN 0.352 nan 8.280 nan 0.000 0.456 8 F N 2.962 122.914 119.950 0.004 0.000 2.460 8 F HA 0.433 4.960 4.527 -0.000 0.000 0.341 8 F C -1.151 174.760 175.800 0.184 0.000 1.130 8 F CA -1.190 56.824 58.000 0.024 0.000 0.962 8 F CB 0.823 39.847 39.000 0.041 0.000 1.171 8 F HN 0.281 nan 8.300 nan 0.000 0.436 9 Y N 1.155 121.533 120.300 0.131 0.000 2.352 9 Y HA 0.598 5.148 4.550 0.000 0.000 0.339 9 Y C 0.106 175.931 175.900 -0.126 0.000 0.992 9 Y CA -1.911 56.113 58.100 -0.126 0.000 1.100 9 Y CB 2.074 40.499 38.460 -0.058 0.000 1.192 9 Y HN 0.384 nan 8.280 nan 0.000 0.458 10 T N 2.742 117.206 114.554 -0.149 0.000 2.881 10 T HA 0.754 5.104 4.350 -0.000 0.000 0.291 10 T C -0.685 173.950 174.700 -0.109 0.000 0.990 10 T CA -0.682 61.389 62.100 -0.048 0.000 0.976 10 T CB 1.136 69.995 68.868 -0.016 0.000 0.970 10 T HN 0.683 nan 8.240 nan 0.000 0.438 11 A N 4.043 126.924 122.820 0.101 0.000 2.331 11 A HA 0.890 5.210 4.320 -0.000 0.000 0.320 11 A C -0.588 177.114 177.584 0.196 0.000 1.138 11 A CA -0.774 51.401 52.037 0.231 0.000 0.790 11 A CB 1.134 20.410 19.000 0.459 0.000 1.206 11 A HN 0.858 nan 8.150 nan 0.000 0.470 12 M N 3.176 122.866 119.600 0.150 0.000 2.204 12 M HA 0.416 4.896 4.480 -0.000 0.000 0.293 12 M C -0.039 176.325 176.300 0.107 0.000 0.994 12 M CA -0.295 55.071 55.300 0.110 0.000 0.925 12 M CB 1.865 34.498 32.600 0.055 0.000 1.577 12 M HN 0.865 nan 8.290 nan 0.000 0.439 13 S N 4.374 120.142 115.700 0.114 0.000 2.632 13 S HA 0.694 5.164 4.470 -0.000 0.000 0.267 13 S C -0.370 174.261 174.600 0.052 0.000 1.276 13 S CA -0.703 57.558 58.200 0.101 0.000 0.998 13 S CB 0.936 64.219 63.200 0.138 0.000 0.953 13 S HN 0.877 nan 8.310 nan 0.000 0.547 14 R N -1.007 119.519 120.500 0.044 0.000 2.797 14 R HA 0.339 4.679 4.340 -0.000 0.000 0.230 14 R C -3.438 172.875 176.300 0.022 0.000 1.591 14 R CA -1.409 54.702 56.100 0.019 0.000 1.501 14 R CB -0.316 29.994 30.300 0.017 0.000 1.524 14 R HN 0.340 nan 8.270 nan 0.000 0.711 15 P HA 0.042 nan 4.420 nan 0.000 0.262 15 P C 0.972 178.282 177.300 0.017 0.000 1.182 15 P CA 1.648 64.764 63.100 0.028 0.000 0.761 15 P CB 0.957 32.677 31.700 0.033 0.000 0.795 16 G N 3.141 111.952 108.800 0.017 0.000 2.195 16 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.246 16 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.246 16 G C 0.603 175.509 174.900 0.010 0.000 0.984 16 G CA -0.294 44.813 45.100 0.012 0.000 0.633 16 G HN 0.567 nan 8.290 nan 0.000 0.525 17 R N 0.225 120.733 120.500 0.012 0.000 2.727 17 R HA 0.500 4.840 4.340 -0.000 0.000 0.410 17 R C 1.056 177.365 176.300 0.015 0.000 1.101 17 R CA 0.383 56.489 56.100 0.010 0.000 1.045 17 R CB 0.634 30.937 30.300 0.006 0.000 1.380 17 R HN 1.476 nan 8.270 nan 0.000 0.587 18 G N 1.087 109.898 108.800 0.018 0.000 2.660 18 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 18 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 18 G C -0.673 174.247 174.900 0.033 0.000 1.345 18 G CA -0.807 44.307 45.100 0.023 0.000 0.877 18 G HN 0.157 nan 8.290 nan 0.000 0.549 19 E N 0.863 121.087 120.200 0.040 0.000 2.314 19 E HA 0.467 4.817 4.350 -0.000 0.000 0.262 19 E C -2.089 174.553 176.600 0.070 0.000 1.093 19 E CA -1.474 54.958 56.400 0.053 0.000 0.908 19 E CB 0.462 30.194 29.700 0.053 0.000 1.091 19 E HN 0.255 nan 8.360 nan 0.000 0.425 20 P HA 0.035 nan 4.420 nan 0.000 0.267 20 P C -0.175 177.209 177.300 0.141 0.000 1.205 20 P CA 0.247 63.417 63.100 0.117 0.000 0.765 20 P CB 0.381 32.171 31.700 0.151 0.000 0.828 21 R N 3.545 124.117 120.500 0.120 0.000 2.442 21 R HA 0.274 4.614 4.340 -0.000 0.000 0.291 21 R C -0.996 175.417 176.300 0.188 0.000 1.069 21 R CA -0.230 55.942 56.100 0.120 0.000 1.022 21 R CB -0.016 30.318 30.300 0.057 0.000 0.976 21 R HN 0.341 nan 8.270 nan 0.000 0.443 22 F N 6.182 126.176 119.950 0.073 0.000 2.426 22 F HA 0.488 5.015 4.527 -0.000 0.000 0.348 22 F C -1.009 174.857 175.800 0.109 0.000 1.124 22 F CA -0.791 57.254 58.000 0.074 0.000 1.008 22 F CB 0.861 39.913 39.000 0.086 0.000 1.139 22 F HN 0.358 nan 8.300 nan 0.000 0.452 23 I N 5.348 125.556 120.570 -0.605 0.000 2.509 23 I HA 0.707 4.877 4.170 -0.000 0.000 0.293 23 I C -0.778 174.987 176.117 -0.587 0.000 1.020 23 I CA -0.889 60.183 61.300 -0.380 0.000 1.088 23 I CB 2.001 39.902 38.000 -0.165 0.000 1.267 23 I HN 0.733 nan 8.210 nan 0.000 0.430 24 A N 5.861 128.571 122.820 -0.184 0.000 2.374 24 A HA 0.868 5.188 4.320 -0.000 0.000 0.305 24 A C -0.879 176.837 177.584 0.219 0.000 1.053 24 A CA -0.578 51.497 52.037 0.063 0.000 0.726 24 A CB 1.655 20.709 19.000 0.091 0.000 1.229 24 A HN 0.608 nan 8.150 nan 0.000 0.431 25 V N -0.403 119.696 119.914 0.309 0.000 2.962 25 V HA 1.017 5.137 4.120 -0.000 0.000 0.313 25 V C 0.045 176.299 176.094 0.267 0.000 1.099 25 V CA -0.149 62.295 62.300 0.239 0.000 0.971 25 V CB 1.627 33.589 31.823 0.232 0.000 1.028 25 V HN 1.544 nan 8.190 nan 0.000 0.430 26 G N 1.449 110.189 108.800 -0.101 0.000 2.566 26 G HA2 0.706 4.666 3.960 -0.000 0.000 0.311 26 G HA3 0.706 4.666 3.960 -0.000 0.000 0.311 26 G C -2.075 172.614 174.900 -0.352 0.000 1.322 26 G CA -0.608 44.161 45.100 -0.551 0.000 0.969 26 G HN 0.681 nan 8.290 nan 0.000 0.490 27 Y N 0.331 120.665 120.300 0.057 0.000 2.499 27 Y HA 0.534 5.083 4.550 -0.000 0.000 0.347 27 Y C -0.089 176.124 175.900 0.523 0.000 0.987 27 Y CA -0.817 57.532 58.100 0.416 0.000 1.044 27 Y CB 2.894 41.585 38.460 0.385 0.000 1.245 27 Y HN 0.373 nan 8.280 nan 0.000 0.461 28 V N 4.320 124.616 119.914 0.637 0.000 2.357 28 V HA 0.296 4.416 4.120 -0.000 0.000 0.284 28 V C -0.220 176.136 176.094 0.436 0.000 1.018 28 V CA -0.786 61.749 62.300 0.391 0.000 0.841 28 V CB 0.754 32.673 31.823 0.159 0.000 0.991 28 V HN 0.971 nan 8.190 nan 0.000 0.437 29 D N 3.272 123.895 120.400 0.371 0.000 3.608 29 D HA -0.239 4.401 4.640 -0.000 0.000 0.152 29 D C 0.537 177.080 176.300 0.405 0.000 0.971 29 D CA 1.727 55.922 54.000 0.326 0.000 1.072 29 D CB -0.294 40.716 40.800 0.349 0.000 0.507 29 D HN 0.700 nan 8.370 nan 0.000 0.520 30 D N 0.699 121.358 120.400 0.431 0.000 2.358 30 D HA 0.093 4.733 4.640 -0.000 0.000 0.224 30 D C -0.154 176.620 176.300 0.789 0.000 1.123 30 D CA 0.471 54.795 54.000 0.540 0.000 0.833 30 D CB 0.131 41.114 40.800 0.304 0.000 0.946 30 D HN 0.051 nan 8.370 nan 0.000 0.505 31 T N 1.234 116.210 114.554 0.703 0.000 2.770 31 T HA 0.129 4.479 4.350 -0.000 0.000 0.297 31 T C 0.127 174.941 174.700 0.191 0.000 0.997 31 T CA -0.476 61.905 62.100 0.468 0.000 0.949 31 T CB 2.140 71.286 68.868 0.463 0.000 0.941 31 T HN -0.015 nan 8.240 nan 0.000 0.457 32 Q N 2.579 122.200 119.800 -0.298 0.000 2.337 32 Q HA 0.230 4.570 4.340 -0.000 0.000 0.270 32 Q C -0.057 175.836 176.000 -0.180 0.000 1.002 32 Q CA 0.057 55.414 55.803 -0.744 0.000 0.888 32 Q CB 0.325 28.601 28.738 -0.769 0.000 1.222 32 Q HN 0.832 nan 8.270 nan 0.000 0.400 33 F N 2.180 121.951 119.950 -0.298 0.000 2.834 33 F HA 0.311 4.838 4.527 0.000 0.000 0.332 33 F C -0.563 175.124 175.800 -0.187 0.000 1.056 33 F CA -0.419 57.374 58.000 -0.345 0.000 1.178 33 F CB 0.363 39.037 39.000 -0.544 0.000 1.037 33 F HN 0.181 nan 8.300 nan 0.000 0.580 34 V N 0.520 120.072 119.914 -0.603 0.000 3.147 34 V HA 0.895 5.015 4.120 -0.000 0.000 0.306 34 V C -1.028 174.992 176.094 -0.123 0.000 1.209 34 V CA -1.220 60.941 62.300 -0.231 0.000 1.023 34 V CB 1.933 33.675 31.823 -0.136 0.000 1.059 34 V HN 0.562 nan 8.190 nan 0.000 0.435 35 R N 1.682 122.202 120.500 0.034 0.000 2.680 35 R HA 0.861 5.201 4.340 -0.000 0.000 0.269 35 R C -1.965 174.447 176.300 0.186 0.000 1.026 35 R CA -0.603 55.545 56.100 0.081 0.000 0.889 35 R CB 1.897 32.201 30.300 0.008 0.000 1.241 35 R HN 0.974 nan 8.270 nan 0.000 0.463 36 F N 1.267 121.234 119.950 0.029 0.000 2.569 36 F HA 0.561 5.088 4.527 0.000 0.000 0.312 36 F C -1.715 174.088 175.800 0.005 0.000 1.109 36 F CA -0.633 57.391 58.000 0.040 0.000 0.919 36 F CB 2.495 41.545 39.000 0.084 0.000 1.211 36 F HN 0.738 nan 8.300 nan 0.000 0.446 37 D N 2.483 122.404 120.400 -0.799 0.000 2.736 37 D HA 0.179 4.819 4.640 -0.000 0.000 0.243 37 D C 0.360 176.240 176.300 -0.699 0.000 1.304 37 D CA 0.010 53.709 54.000 -0.501 0.000 0.934 37 D CB 2.121 42.763 40.800 -0.263 0.000 1.382 37 D HN 0.527 nan 8.370 nan 0.000 0.571 38 S N 2.428 117.929 115.700 -0.330 0.000 2.442 38 S HA -0.146 4.324 4.470 -0.000 0.000 0.236 38 S C 0.996 175.534 174.600 -0.104 0.000 1.007 38 S CA 0.796 58.927 58.200 -0.115 0.000 0.965 38 S CB 0.081 63.413 63.200 0.220 0.000 0.773 38 S HN 0.387 nan 8.310 nan 0.000 0.504 39 D N 2.067 122.401 120.400 -0.110 0.000 2.355 39 D HA 0.377 5.017 4.640 -0.000 0.000 0.218 39 D C 0.844 177.082 176.300 -0.103 0.000 1.004 39 D CA 0.510 54.463 54.000 -0.077 0.000 0.880 39 D CB -0.090 40.678 40.800 -0.053 0.000 0.911 39 D HN 0.612 nan 8.370 nan 0.000 0.528 40 A N 0.416 123.135 122.820 -0.167 0.000 2.483 40 A HA 0.390 4.710 4.320 -0.000 0.000 0.238 40 A C 1.684 179.205 177.584 -0.105 0.000 1.070 40 A CA 0.439 52.386 52.037 -0.149 0.000 0.770 40 A CB 0.499 19.375 19.000 -0.206 0.000 1.008 40 A HN 0.155 nan 8.150 nan 0.000 0.497 41 A N 1.544 124.318 122.820 -0.077 0.000 1.908 41 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 41 A C 1.581 179.137 177.584 -0.047 0.000 1.181 41 A CA 2.159 54.164 52.037 -0.053 0.000 0.627 41 A CB -0.334 18.640 19.000 -0.044 0.000 0.818 41 A HN 1.463 nan 8.150 nan 0.000 0.445 42 S N 0.505 116.171 115.700 -0.057 0.000 2.399 42 S HA 0.519 4.989 4.470 -0.000 0.000 0.215 42 S C -3.019 171.549 174.600 -0.054 0.000 1.456 42 S CA -1.592 56.584 58.200 -0.039 0.000 1.199 42 S CB 0.233 63.418 63.200 -0.025 0.000 1.063 42 S HN 0.116 nan 8.310 nan 0.000 0.476 43 P HA 0.321 nan 4.420 nan 0.000 0.267 43 P C -0.453 176.891 177.300 0.074 0.000 1.209 43 P CA 0.063 63.063 63.100 -0.167 0.000 0.763 43 P CB 0.380 31.960 31.700 -0.200 0.000 0.816 44 R N 1.852 122.399 120.500 0.077 0.000 2.663 44 R HA 0.435 4.775 4.340 -0.000 0.000 0.267 44 R C -0.833 175.702 176.300 0.392 0.000 1.038 44 R CA -1.268 55.008 56.100 0.294 0.000 0.886 44 R CB 1.388 31.773 30.300 0.142 0.000 1.249 44 R HN 0.344 nan 8.270 nan 0.000 0.463 45 M N 2.233 122.119 119.600 0.476 0.000 2.246 45 M HA 0.300 4.780 4.480 -0.000 0.000 0.350 45 M C -0.868 175.637 176.300 0.341 0.000 1.406 45 M CA 0.512 56.084 55.300 0.453 0.000 1.089 45 M CB 0.878 33.740 32.600 0.436 0.000 1.782 45 M HN 0.636 nan 8.290 nan 0.000 0.457 46 A N 7.665 130.601 122.820 0.194 0.000 2.374 46 A HA 0.944 5.264 4.320 -0.000 0.000 0.317 46 A C -2.752 174.818 177.584 -0.023 0.000 1.094 46 A CA -1.562 50.436 52.037 -0.065 0.000 0.765 46 A CB 0.851 19.795 19.000 -0.094 0.000 1.268 46 A HN 0.649 nan 8.150 nan 0.000 0.438 47 P HA 0.315 nan 4.420 nan 0.000 0.275 47 P C -0.512 176.730 177.300 -0.095 0.000 1.228 47 P CA -0.146 62.938 63.100 -0.027 0.000 0.786 47 P CB 0.964 32.590 31.700 -0.123 0.000 0.927 48 R N 0.533 120.965 120.500 -0.112 0.000 2.549 48 R HA 0.498 4.838 4.340 -0.000 0.000 0.361 48 R C -0.024 176.161 176.300 -0.193 0.000 0.969 48 R CA -0.253 55.760 56.100 -0.145 0.000 1.158 48 R CB 0.731 30.944 30.300 -0.145 0.000 1.456 48 R HN 0.566 nan 8.270 nan 0.000 0.540 49 A N 0.856 123.494 122.820 -0.305 0.000 2.486 49 A HA 0.613 4.933 4.320 -0.000 0.000 0.300 49 A C -2.297 174.985 177.584 -0.502 0.000 1.048 49 A CA -1.229 50.517 52.037 -0.485 0.000 0.696 49 A CB 1.990 20.424 19.000 -0.943 0.000 1.278 49 A HN -0.193 nan 8.150 nan 0.000 0.405 50 P HA -0.140 nan 4.420 nan 0.000 0.216 50 P C 1.411 178.663 177.300 -0.081 0.000 1.150 50 P CA 1.649 64.669 63.100 -0.133 0.000 0.837 50 P CB -0.060 31.632 31.700 -0.015 0.000 0.786 51 W N -1.142 120.173 121.300 0.026 0.000 2.525 51 W HA 0.055 4.715 4.660 0.000 0.000 0.259 51 W C 1.248 177.787 176.519 0.033 0.000 1.253 51 W CA 0.025 57.381 57.345 0.019 0.000 1.262 51 W CB -1.307 28.148 29.460 -0.008 0.000 1.122 51 W HN -0.077 nan 8.180 nan 0.000 0.607 52 I N 1.660 122.094 120.570 -0.226 0.000 3.226 52 I HA -0.063 4.107 4.170 -0.000 0.000 0.277 52 I C 2.201 178.417 176.117 0.165 0.000 1.243 52 I CA 1.036 62.299 61.300 -0.061 0.000 1.459 52 I CB -0.251 37.635 38.000 -0.191 0.000 1.093 52 I HN -0.139 nan 8.210 nan 0.000 0.453 53 E N 0.277 120.547 120.200 0.117 0.000 2.204 53 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 53 E C 1.880 178.610 176.600 0.217 0.000 0.990 53 E CA 1.228 57.730 56.400 0.169 0.000 0.821 53 E CB -0.171 29.549 29.700 0.033 0.000 0.750 53 E HN 0.689 nan 8.360 nan 0.000 0.477 54 Q N 1.062 120.965 119.800 0.171 0.000 2.437 54 Q HA -0.069 4.271 4.340 -0.000 0.000 0.210 54 Q C 0.074 176.178 176.000 0.174 0.000 0.972 54 Q CA 0.581 56.479 55.803 0.157 0.000 0.903 54 Q CB 0.017 28.833 28.738 0.129 0.000 0.967 54 Q HN 0.056 nan 8.270 nan 0.000 0.486 55 E N 1.698 121.994 120.200 0.159 0.000 2.392 55 E HA 0.165 4.515 4.350 -0.000 0.000 0.264 55 E C 0.236 176.998 176.600 0.270 0.000 1.024 55 E CA 0.571 56.987 56.400 0.027 0.000 0.903 55 E CB 0.779 30.059 29.700 -0.701 0.000 0.963 55 E HN 0.375 nan 8.360 nan 0.000 0.432 56 G N 2.350 111.286 108.800 0.226 0.000 2.588 56 G HA2 0.208 4.168 3.960 -0.000 0.000 0.281 56 G HA3 0.208 4.168 3.960 -0.000 0.000 0.281 56 G C -1.679 173.460 174.900 0.398 0.000 1.236 56 G CA -0.995 44.279 45.100 0.291 0.000 0.969 56 G HN 0.276 nan 8.290 nan 0.000 0.504 57 P HA -0.039 nan 4.420 nan 0.000 0.218 57 P C 1.266 178.727 177.300 0.269 0.000 1.149 57 P CA 1.057 64.366 63.100 0.349 0.000 0.817 57 P CB 0.249 32.077 31.700 0.213 0.000 0.785 58 E N -1.881 118.435 120.200 0.194 0.000 2.204 58 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 58 E C 1.832 178.479 176.600 0.078 0.000 0.989 58 E CA 0.837 57.312 56.400 0.125 0.000 0.824 58 E CB -1.017 28.749 29.700 0.110 0.000 0.756 58 E HN 0.371 nan 8.360 nan 0.000 0.477 59 Y N -0.558 119.699 120.300 -0.070 0.000 2.109 59 Y HA -0.220 4.330 4.550 -0.000 0.000 0.285 59 Y C 1.576 177.275 175.900 -0.335 0.000 1.131 59 Y CA 1.644 59.565 58.100 -0.298 0.000 1.121 59 Y CB -0.395 37.763 38.460 -0.504 0.000 0.987 59 Y HN 0.046 nan 8.280 nan 0.000 0.495 60 W N 0.952 122.421 121.300 0.281 0.000 2.342 60 W HA -0.193 4.467 4.660 0.000 0.000 0.297 60 W C 2.062 178.606 176.519 0.041 0.000 1.213 60 W CA 1.019 58.468 57.345 0.173 0.000 1.251 60 W CB -0.327 29.248 29.460 0.193 0.000 1.136 60 W HN 0.114 nan 8.180 nan 0.000 0.526 61 D N -0.380 120.142 120.400 0.203 0.000 2.117 61 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 61 D C 2.071 178.363 176.300 -0.014 0.000 0.982 61 D CA 1.106 55.164 54.000 0.096 0.000 0.828 61 D CB -0.586 40.263 40.800 0.082 0.000 0.967 61 D HN 0.108 nan 8.370 nan 0.000 0.464 62 R N 0.773 121.213 120.500 -0.100 0.000 2.073 62 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 62 R C 1.733 177.897 176.300 -0.227 0.000 1.134 62 R CA 1.174 57.164 56.100 -0.184 0.000 0.952 62 R CB 0.124 30.264 30.300 -0.266 0.000 0.850 62 R HN 0.060 nan 8.270 nan 0.000 0.433 63 E N -0.332 119.693 120.200 -0.292 0.000 2.150 63 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 63 E C 1.941 178.462 176.600 -0.133 0.000 0.985 63 E CA 1.407 57.653 56.400 -0.257 0.000 0.814 63 E CB -0.321 29.196 29.700 -0.305 0.000 0.752 63 E HN 0.362 nan 8.360 nan 0.000 0.466 64 T N 1.305 115.844 114.554 -0.025 0.000 2.777 64 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 64 T C 1.876 176.503 174.700 -0.122 0.000 1.040 64 T CA 1.431 63.533 62.100 0.004 0.000 1.141 64 T CB -0.062 68.888 68.868 0.137 0.000 0.868 64 T HN 0.024 nan 8.240 nan 0.000 0.444 65 Q N 0.931 120.666 119.800 -0.108 0.000 2.079 65 Q HA 0.068 4.408 4.340 -0.000 0.000 0.200 65 Q C 2.063 177.942 176.000 -0.203 0.000 0.974 65 Q CA 1.348 57.075 55.803 -0.126 0.000 0.840 65 Q CB -0.646 28.034 28.738 -0.096 0.000 0.898 65 Q HN 0.559 nan 8.270 nan 0.000 0.430 66 I N -0.249 120.183 120.570 -0.230 0.000 2.163 66 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 66 I C 2.103 177.992 176.117 -0.380 0.000 1.085 66 I CA 1.416 62.555 61.300 -0.268 0.000 1.347 66 I CB -0.304 37.546 38.000 -0.251 0.000 1.044 66 I HN 0.121 nan 8.210 nan 0.000 0.408 67 S N 0.366 115.759 115.700 -0.511 0.000 2.383 67 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 67 S C 1.929 175.981 174.600 -0.913 0.000 1.026 67 S CA 1.148 58.815 58.200 -0.889 0.000 0.981 67 S CB -0.127 62.147 63.200 -1.544 0.000 0.818 67 S HN 0.378 nan 8.310 nan 0.000 0.472 68 K N 0.639 120.687 120.400 -0.588 0.000 2.057 68 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 68 K C 2.261 178.711 176.600 -0.251 0.000 1.050 68 K CA 1.502 57.627 56.287 -0.271 0.000 0.935 68 K CB -0.412 32.030 32.500 -0.098 0.000 0.715 68 K HN 0.273 nan 8.250 nan 0.000 0.439 69 T N 1.196 115.592 114.554 -0.263 0.000 2.777 69 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 69 T C 1.509 176.043 174.700 -0.278 0.000 1.040 69 T CA 1.451 63.420 62.100 -0.218 0.000 1.141 69 T CB -0.367 68.389 68.868 -0.185 0.000 0.868 69 T HN 0.328 nan 8.240 nan 0.000 0.444 70 N N 0.462 118.906 118.700 -0.425 0.000 2.104 70 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 70 N C 1.916 176.969 175.510 -0.761 0.000 1.024 70 N CA 1.487 54.193 53.050 -0.573 0.000 0.853 70 N CB -0.206 37.700 38.487 -0.969 0.000 1.008 70 N HN 0.281 nan 8.380 nan 0.000 0.424 71 T N 1.029 115.096 114.554 -0.812 0.000 2.684 71 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 71 T C 1.788 176.395 174.700 -0.154 0.000 1.036 71 T CA 1.064 62.899 62.100 -0.441 0.000 1.148 71 T CB -0.159 68.684 68.868 -0.042 0.000 0.863 71 T HN 0.233 nan 8.240 nan 0.000 0.436 72 Q N 0.627 120.344 119.800 -0.137 0.000 2.046 72 Q HA -0.025 4.315 4.340 -0.000 0.000 0.200 72 Q C 2.662 178.624 176.000 -0.063 0.000 0.975 72 Q CA 1.402 57.164 55.803 -0.069 0.000 0.836 72 Q CB -1.146 27.550 28.738 -0.070 0.000 0.896 72 Q HN 0.473 nan 8.270 nan 0.000 0.428 73 T N 0.652 115.149 114.554 -0.096 0.000 2.821 73 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 73 T C 1.647 176.271 174.700 -0.126 0.000 1.046 73 T CA 1.030 63.068 62.100 -0.104 0.000 1.139 73 T CB -0.346 68.447 68.868 -0.124 0.000 0.871 73 T HN 0.228 nan 8.240 nan 0.000 0.454 74 Y N 1.640 121.878 120.300 -0.103 0.000 2.224 74 Y HA -0.066 4.484 4.550 -0.000 0.000 0.289 74 Y C 2.603 178.524 175.900 0.035 0.000 1.146 74 Y CA 0.977 59.086 58.100 0.016 0.000 1.182 74 Y CB -0.233 38.294 38.460 0.112 0.000 0.983 74 Y HN 0.092 nan 8.280 nan 0.000 0.524 75 R N -0.206 120.369 120.500 0.125 0.000 2.096 75 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 75 R C 2.180 178.488 176.300 0.012 0.000 1.127 75 R CA 1.593 57.742 56.100 0.081 0.000 0.968 75 R CB -0.319 30.019 30.300 0.064 0.000 0.861 75 R HN 0.431 nan 8.270 nan 0.000 0.440 76 E N 0.519 120.702 120.200 -0.028 0.000 2.047 76 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 76 E C 1.797 178.329 176.600 -0.113 0.000 0.987 76 E CA 1.409 57.770 56.400 -0.065 0.000 0.799 76 E CB 0.141 29.802 29.700 -0.066 0.000 0.752 76 E HN 0.179 nan 8.360 nan 0.000 0.449 77 S N 0.971 116.587 115.700 -0.139 0.000 2.365 77 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 77 S C 2.009 176.480 174.600 -0.215 0.000 1.039 77 S CA 1.129 59.208 58.200 -0.202 0.000 1.033 77 S CB -0.333 62.714 63.200 -0.256 0.000 0.887 77 S HN 0.259 nan 8.310 nan 0.000 0.447 78 L N 0.983 122.156 121.223 -0.083 0.000 2.042 78 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 78 L C 2.747 179.555 176.870 -0.104 0.000 1.076 78 L CA 1.348 56.168 54.840 -0.032 0.000 0.749 78 L CB -0.437 41.691 42.059 0.115 0.000 0.893 78 L HN 0.247 nan 8.230 nan 0.000 0.432 79 R N -0.357 120.084 120.500 -0.099 0.000 2.081 79 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 79 R C 2.085 178.240 176.300 -0.241 0.000 1.131 79 R CA 1.465 57.495 56.100 -0.116 0.000 0.960 79 R CB -0.504 29.747 30.300 -0.081 0.000 0.856 79 R HN 0.423 nan 8.270 nan 0.000 0.436 80 N N 0.763 119.251 118.700 -0.353 0.000 2.084 80 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 80 N C 1.728 176.586 175.510 -1.087 0.000 1.030 80 N CA 1.111 53.771 53.050 -0.649 0.000 0.849 80 N CB -0.270 37.848 38.487 -0.614 0.000 1.012 80 N HN 0.044 nan 8.380 nan 0.000 0.423 81 L N 1.162 121.856 121.223 -0.882 0.000 2.093 81 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 81 L C 2.402 179.009 176.870 -0.439 0.000 1.085 81 L CA 1.103 55.447 54.840 -0.827 0.000 0.755 81 L CB -0.555 40.884 42.059 -1.033 0.000 0.904 81 L HN 0.143 nan 8.230 nan 0.000 0.435 82 R N -0.414 119.905 120.500 -0.302 0.000 2.103 82 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 82 R C 2.203 178.448 176.300 -0.092 0.000 1.142 82 R CA 1.630 57.649 56.100 -0.134 0.000 0.960 82 R CB -0.665 29.587 30.300 -0.081 0.000 0.858 82 R HN 0.448 nan 8.270 nan 0.000 0.439 83 G N -0.495 108.201 108.800 -0.173 0.000 2.418 83 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 83 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 83 G C 0.901 175.802 174.900 0.003 0.000 1.158 83 G CA 0.564 45.612 45.100 -0.086 0.000 0.771 83 G HN 0.325 nan 8.290 nan 0.000 0.545 84 Y N -0.536 119.651 120.300 -0.188 0.000 2.333 84 Y HA 0.030 4.580 4.550 0.000 0.000 0.290 84 Y C 1.628 177.281 175.900 -0.412 0.000 1.144 84 Y CA -0.209 57.690 58.100 -0.336 0.000 1.228 84 Y CB -0.587 37.576 38.460 -0.495 0.000 0.985 84 Y HN 0.313 nan 8.280 nan 0.000 0.542 85 Y N -0.107 120.244 120.300 0.085 0.000 2.555 85 Y HA 0.201 4.751 4.550 -0.000 0.000 0.259 85 Y C 0.323 176.254 175.900 0.050 0.000 1.179 85 Y CA -0.914 57.232 58.100 0.076 0.000 1.230 85 Y CB -0.427 38.093 38.460 0.100 0.000 1.146 85 Y HN 0.068 nan 8.280 nan 0.000 0.526 86 N N 1.065 119.842 118.700 0.129 0.000 2.721 86 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 86 N C -0.549 175.019 175.510 0.098 0.000 1.072 86 N CA 0.795 53.899 53.050 0.090 0.000 0.710 86 N CB -1.265 37.270 38.487 0.080 0.000 0.993 86 N HN 0.545 nan 8.380 nan 0.000 0.547 87 Q N -0.111 119.747 119.800 0.097 0.000 2.227 87 Q HA 0.429 4.769 4.340 -0.000 0.000 0.245 87 Q C 0.429 176.483 176.000 0.089 0.000 0.926 87 Q CA -0.414 55.449 55.803 0.099 0.000 0.895 87 Q CB 1.364 30.140 28.738 0.063 0.000 1.230 87 Q HN 0.250 nan 8.270 nan 0.000 0.450 88 S N 0.479 116.245 115.700 0.111 0.000 2.584 88 S HA -0.042 4.428 4.470 -0.000 0.000 0.270 88 S C 0.633 175.297 174.600 0.106 0.000 1.346 88 S CA -0.057 58.198 58.200 0.092 0.000 1.018 88 S CB 0.565 63.816 63.200 0.085 0.000 0.899 88 S HN 0.655 nan 8.310 nan 0.000 0.542 89 E N 1.659 121.904 120.200 0.075 0.000 2.511 89 E HA 0.036 4.386 4.350 -0.000 0.000 0.196 89 E C 1.600 178.245 176.600 0.075 0.000 1.066 89 E CA 0.494 56.938 56.400 0.074 0.000 0.871 89 E CB -0.073 29.655 29.700 0.047 0.000 0.863 89 E HN 0.692 nan 8.360 nan 0.000 0.520 90 A N 0.868 123.730 122.820 0.070 0.000 2.081 90 A HA 0.169 4.489 4.320 -0.000 0.000 0.214 90 A C 1.332 178.934 177.584 0.031 0.000 1.158 90 A CA 0.550 52.614 52.037 0.045 0.000 0.724 90 A CB 0.129 19.148 19.000 0.032 0.000 0.826 90 A HN 0.199 nan 8.150 nan 0.000 0.463 91 G N -0.415 108.416 108.800 0.053 0.000 2.448 91 G HA2 0.457 4.417 3.960 -0.000 0.000 0.285 91 G HA3 0.457 4.417 3.960 -0.000 0.000 0.285 91 G C -0.282 174.520 174.900 -0.163 0.000 1.176 91 G CA -0.125 44.933 45.100 -0.070 0.000 0.852 91 G HN 0.149 nan 8.290 nan 0.000 0.530 92 S N 0.505 116.028 115.700 -0.294 0.000 2.562 92 S HA 0.476 4.946 4.470 -0.000 0.000 0.275 92 S C -0.400 173.841 174.600 -0.598 0.000 1.281 92 S CA -0.406 57.638 58.200 -0.260 0.000 1.045 92 S CB 0.575 63.683 63.200 -0.153 0.000 0.962 92 S HN 0.580 nan 8.310 nan 0.000 0.503 93 H N 0.408 119.467 119.070 -0.019 0.000 2.928 93 H HA 0.477 5.033 4.556 -0.000 0.000 0.371 93 H C -0.800 174.503 175.328 -0.041 0.000 1.186 93 H CA -0.568 55.422 56.048 -0.096 0.000 1.134 93 H CB 1.927 31.659 29.762 -0.049 0.000 1.824 93 H HN 0.451 nan 8.280 nan 0.000 0.554 94 T N 2.290 116.841 114.554 -0.004 0.000 2.841 94 T HA 0.341 4.691 4.350 -0.000 0.000 0.283 94 T C -0.720 174.079 174.700 0.166 0.000 1.000 94 T CA -0.640 61.501 62.100 0.068 0.000 0.977 94 T CB 1.578 70.450 68.868 0.007 0.000 0.979 94 T HN 0.150 nan 8.240 nan 0.000 0.446 95 L N 3.187 124.578 121.223 0.280 0.000 2.362 95 L HA 0.597 4.937 4.340 -0.000 0.000 0.275 95 L C -0.840 176.233 176.870 0.338 0.000 0.998 95 L CA -0.289 54.770 54.840 0.365 0.000 0.820 95 L CB 1.736 44.062 42.059 0.445 0.000 1.270 95 L HN 0.659 nan 8.230 nan 0.000 0.415 96 Q N 3.806 123.799 119.800 0.321 0.000 2.394 96 Q HA 0.675 5.015 4.340 -0.000 0.000 0.273 96 Q C -1.212 175.009 176.000 0.369 0.000 1.089 96 Q CA -0.797 55.186 55.803 0.300 0.000 0.812 96 Q CB 3.058 31.927 28.738 0.219 0.000 1.353 96 Q HN 0.546 nan 8.270 nan 0.000 0.438 97 R N 1.994 122.717 120.500 0.372 0.000 2.673 97 R HA 0.666 5.006 4.340 -0.000 0.000 0.281 97 R C -1.610 174.799 176.300 0.182 0.000 0.991 97 R CA -0.530 55.781 56.100 0.351 0.000 0.896 97 R CB 1.540 32.149 30.300 0.516 0.000 1.201 97 R HN 0.767 nan 8.270 nan 0.000 0.457 98 M N 2.707 122.380 119.600 0.123 0.000 2.326 98 M HA 0.515 4.995 4.480 -0.000 0.000 0.292 98 M C -1.783 174.502 176.300 -0.025 0.000 1.081 98 M CA -0.848 54.382 55.300 -0.116 0.000 0.919 98 M CB 2.086 34.631 32.600 -0.091 0.000 1.634 98 M HN 0.616 nan 8.290 nan 0.000 0.451 99 Y N 0.320 120.512 120.300 -0.179 0.000 2.625 99 Y HA 1.012 5.562 4.550 -0.000 0.000 0.338 99 Y C -0.456 175.518 175.900 0.123 0.000 1.123 99 Y CA -0.225 57.867 58.100 -0.014 0.000 1.046 99 Y CB 1.269 39.728 38.460 -0.001 0.000 1.299 99 Y HN 1.236 nan 8.280 nan 0.000 0.464 100 G N -0.571 108.524 108.800 0.491 0.000 2.352 100 G HA2 0.425 4.385 3.960 -0.000 0.000 0.283 100 G HA3 0.425 4.385 3.960 -0.000 0.000 0.283 100 G C -1.560 173.575 174.900 0.392 0.000 1.308 100 G CA -0.457 44.911 45.100 0.447 0.000 0.892 100 G HN 1.631 nan 8.290 nan 0.000 0.504 101 c N -0.941 117.839 118.600 0.300 0.000 2.889 101 c HA 0.922 5.492 4.570 -0.000 0.000 0.307 101 c C -1.254 172.964 174.090 0.212 0.000 1.251 101 c CA -1.251 55.222 56.329 0.240 0.000 1.593 101 c CB 1.773 44.373 42.510 0.151 0.000 2.104 101 c HN 0.745 nan 8.230 nan 0.000 0.476 102 D N 1.123 121.633 120.400 0.183 0.000 2.362 102 D HA 0.637 5.277 4.640 -0.000 0.000 0.247 102 D C -0.361 175.999 176.300 0.099 0.000 1.050 102 D CA -0.059 54.029 54.000 0.147 0.000 0.839 102 D CB 2.131 43.024 40.800 0.156 0.000 1.283 102 D HN 0.884 nan 8.370 nan 0.000 0.477 103 V N -1.223 118.748 119.914 0.095 0.000 2.823 103 V HA 0.955 5.075 4.120 -0.000 0.000 0.312 103 V C 0.480 176.609 176.094 0.059 0.000 1.072 103 V CA -0.766 61.576 62.300 0.070 0.000 0.937 103 V CB 1.618 33.482 31.823 0.069 0.000 1.013 103 V HN 0.493 nan 8.190 nan 0.000 0.430 104 G N 2.044 110.865 108.800 0.035 0.000 2.543 104 G HA2 0.555 4.515 3.960 -0.000 0.000 0.290 104 G HA3 0.555 4.515 3.960 -0.000 0.000 0.290 104 G C -1.727 173.191 174.900 0.029 0.000 1.310 104 G CA -1.212 43.898 45.100 0.016 0.000 1.025 104 G HN 0.631 nan 8.290 nan 0.000 0.502 105 P HA -0.104 nan 4.420 nan 0.000 0.217 105 P C 1.115 178.433 177.300 0.030 0.000 1.148 105 P CA 1.615 64.730 63.100 0.025 0.000 0.828 105 P CB 0.109 31.812 31.700 0.005 0.000 0.783 106 D N -2.124 118.285 120.400 0.015 0.000 2.363 106 D HA 0.054 4.694 4.640 -0.000 0.000 0.220 106 D C 1.428 177.730 176.300 0.003 0.000 0.994 106 D CA 0.855 54.858 54.000 0.006 0.000 0.890 106 D CB -1.069 39.731 40.800 -0.001 0.000 0.906 106 D HN 0.241 nan 8.370 nan 0.000 0.530 107 G N 0.244 109.054 108.800 0.017 0.000 2.157 107 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.248 107 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.248 107 G C 0.155 175.056 174.900 0.002 0.000 0.979 107 G CA -0.111 44.994 45.100 0.009 0.000 0.650 107 G HN 0.447 nan 8.290 nan 0.000 0.529 108 R N -0.536 119.967 120.500 0.004 0.000 2.490 108 R HA 0.520 4.860 4.340 -0.000 0.000 0.278 108 R C 0.475 176.781 176.300 0.009 0.000 1.069 108 R CA -0.919 55.181 56.100 0.000 0.000 1.080 108 R CB 1.026 31.324 30.300 -0.004 0.000 1.030 108 R HN 0.242 nan 8.270 nan 0.000 0.491 109 L N 3.389 124.615 121.223 0.005 0.000 2.615 109 L HA -0.072 4.268 4.340 -0.000 0.000 0.271 109 L C 0.628 177.503 176.870 0.008 0.000 1.183 109 L CA 0.823 55.670 54.840 0.011 0.000 0.933 109 L CB 0.170 42.231 42.059 0.003 0.000 1.199 109 L HN 0.673 nan 8.230 nan 0.000 0.487 110 L N 4.919 126.153 121.223 0.019 0.000 2.145 110 L HA 0.180 4.520 4.340 -0.000 0.000 0.201 110 L C 0.850 177.715 176.870 -0.008 0.000 1.075 110 L CA 0.574 55.420 54.840 0.010 0.000 0.773 110 L CB -0.218 41.855 42.059 0.024 0.000 0.936 110 L HN 0.820 nan 8.230 nan 0.000 0.451 111 R N -1.209 119.285 120.500 -0.009 0.000 2.709 111 R HA 0.539 4.878 4.340 -0.000 0.000 0.270 111 R C -1.005 175.242 176.300 -0.090 0.000 1.038 111 R CA -0.554 55.496 56.100 -0.082 0.000 0.872 111 R CB 0.723 30.930 30.300 -0.156 0.000 1.259 111 R HN -0.104 nan 8.270 nan 0.000 0.473 112 G N 0.379 109.090 108.800 -0.148 0.000 2.489 112 G HA2 0.663 4.623 3.960 -0.000 0.000 0.327 112 G HA3 0.663 4.623 3.960 -0.000 0.000 0.327 112 G C -1.199 173.542 174.900 -0.265 0.000 1.189 112 G CA -0.550 44.516 45.100 -0.055 0.000 0.962 112 G HN 0.554 nan 8.290 nan 0.000 0.486 113 H N -0.406 118.706 119.070 0.069 0.000 2.894 113 H HA 0.454 5.010 4.556 0.000 0.000 0.367 113 H C -1.747 173.565 175.328 -0.027 0.000 1.144 113 H CA -0.520 55.540 56.048 0.019 0.000 1.180 113 H CB 2.973 32.760 29.762 0.042 0.000 1.758 113 H HN 0.602 nan 8.280 nan 0.000 0.541 114 D N 1.901 122.296 120.400 -0.007 0.000 2.738 114 D HA 0.217 4.857 4.640 -0.000 0.000 0.218 114 D C -1.307 175.007 176.300 0.023 0.000 1.345 114 D CA -0.275 53.628 54.000 -0.162 0.000 0.943 114 D CB 1.447 41.740 40.800 -0.845 0.000 1.514 114 D HN 0.453 nan 8.370 nan 0.000 0.585 115 Q N 1.387 121.261 119.800 0.124 0.000 2.379 115 Q HA 0.751 5.091 4.340 -0.000 0.000 0.278 115 Q C -1.198 174.958 176.000 0.260 0.000 1.068 115 Q CA -1.041 54.883 55.803 0.202 0.000 0.816 115 Q CB 2.482 31.325 28.738 0.175 0.000 1.387 115 Q HN 0.332 nan 8.270 nan 0.000 0.413 116 S N 0.414 116.307 115.700 0.321 0.000 2.568 116 S HA 0.919 5.389 4.470 -0.000 0.000 0.293 116 S C -1.325 173.488 174.600 0.355 0.000 1.089 116 S CA -0.773 57.646 58.200 0.365 0.000 0.945 116 S CB 1.852 65.321 63.200 0.448 0.000 1.077 116 S HN 0.665 nan 8.310 nan 0.000 0.485 117 A N 1.523 124.539 122.820 0.326 0.000 2.449 117 A HA 0.756 5.076 4.320 -0.000 0.000 0.302 117 A C -2.060 175.702 177.584 0.296 0.000 1.048 117 A CA -0.522 51.694 52.037 0.299 0.000 0.708 117 A CB 1.162 20.291 19.000 0.216 0.000 1.274 117 A HN 0.746 nan 8.150 nan 0.000 0.410 118 Y N 1.416 121.781 120.300 0.107 0.000 2.350 118 Y HA 0.432 4.982 4.550 -0.000 0.000 0.338 118 Y C -0.150 175.760 175.900 0.017 0.000 0.961 118 Y CA -0.921 57.185 58.100 0.010 0.000 1.100 118 Y CB 1.176 39.572 38.460 -0.108 0.000 1.179 118 Y HN 0.885 nan 8.280 nan 0.000 0.454 119 D N 4.525 124.665 120.400 -0.433 0.000 2.737 119 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 119 D C 1.207 177.433 176.300 -0.123 0.000 1.155 119 D CA 1.993 55.799 54.000 -0.324 0.000 0.667 119 D CB -1.118 39.409 40.800 -0.454 0.000 1.060 119 D HN 1.245 nan 8.370 nan 0.000 0.427 120 G N -0.927 107.855 108.800 -0.030 0.000 2.179 120 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 120 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 120 G C 0.251 175.177 174.900 0.043 0.000 0.977 120 G CA 0.633 45.740 45.100 0.012 0.000 0.641 120 G HN 0.478 nan 8.290 nan 0.000 0.533 121 K N 1.056 121.495 120.400 0.066 0.000 2.221 121 K HA 0.346 4.666 4.320 -0.000 0.000 0.258 121 K C -0.502 176.203 176.600 0.175 0.000 0.944 121 K CA -0.953 55.394 56.287 0.100 0.000 0.823 121 K CB 1.357 33.906 32.500 0.082 0.000 1.113 121 K HN 0.158 nan 8.250 nan 0.000 0.431 122 D N 1.901 122.396 120.400 0.159 0.000 2.583 122 D HA -0.129 4.511 4.640 -0.000 0.000 0.232 122 D C 0.008 176.462 176.300 0.257 0.000 1.128 122 D CA 1.106 55.221 54.000 0.192 0.000 0.859 122 D CB 0.574 41.455 40.800 0.136 0.000 1.169 122 D HN 0.555 nan 8.370 nan 0.000 0.481 123 Y N 2.989 123.378 120.300 0.149 0.000 2.740 123 Y HA 0.358 4.908 4.550 0.000 0.000 0.257 123 Y C 0.065 176.018 175.900 0.089 0.000 1.064 123 Y CA 0.031 58.219 58.100 0.147 0.000 1.351 123 Y CB 0.805 39.374 38.460 0.183 0.000 1.439 123 Y HN 0.392 nan 8.280 nan 0.000 0.488 124 I N 1.018 121.665 120.570 0.130 0.000 2.692 124 I HA 0.652 4.822 4.170 -0.000 0.000 0.293 124 I C -1.837 174.439 176.117 0.266 0.000 1.200 124 I CA -1.020 60.313 61.300 0.056 0.000 1.036 124 I CB 2.005 39.907 38.000 -0.164 0.000 1.258 124 I HN 0.193 nan 8.210 nan 0.000 0.421 125 A N 6.581 129.586 122.820 0.307 0.000 2.393 125 A HA 0.633 4.953 4.320 -0.000 0.000 0.306 125 A C -1.416 176.381 177.584 0.355 0.000 1.050 125 A CA -0.550 51.669 52.037 0.303 0.000 0.724 125 A CB 1.606 20.711 19.000 0.175 0.000 1.248 125 A HN 0.634 nan 8.150 nan 0.000 0.424 126 L N 2.431 123.768 121.223 0.190 0.000 2.513 126 L HA 0.165 4.505 4.340 -0.000 0.000 0.272 126 L C 0.155 176.903 176.870 -0.204 0.000 1.187 126 L CA 0.229 54.869 54.840 -0.334 0.000 0.895 126 L CB -0.213 41.502 42.059 -0.573 0.000 1.147 126 L HN 0.710 nan 8.230 nan 0.000 0.483 127 N N 3.291 121.848 118.700 -0.238 0.000 2.399 127 N HA -0.018 4.722 4.740 -0.000 0.000 0.250 127 N C 0.768 176.183 175.510 -0.158 0.000 1.272 127 N CA -0.109 52.856 53.050 -0.140 0.000 0.928 127 N CB 0.437 38.856 38.487 -0.113 0.000 1.158 127 N HN 0.710 nan 8.380 nan 0.000 0.463 128 E N 0.257 120.387 120.200 -0.117 0.000 2.204 128 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 128 E C 0.237 176.767 176.600 -0.116 0.000 0.990 128 E CA 1.100 57.423 56.400 -0.128 0.000 0.821 128 E CB 0.044 29.683 29.700 -0.103 0.000 0.750 128 E HN 0.570 nan 8.360 nan 0.000 0.477 129 D N 0.315 120.651 120.400 -0.106 0.000 2.384 129 D HA -0.201 4.439 4.640 -0.000 0.000 0.222 129 D C 1.080 177.316 176.300 -0.108 0.000 0.976 129 D CA 0.589 54.533 54.000 -0.094 0.000 0.915 129 D CB -0.490 40.261 40.800 -0.081 0.000 0.896 129 D HN 0.391 nan 8.370 nan 0.000 0.523 130 L N -0.553 120.579 121.223 -0.152 0.000 4.001 130 L HA -0.276 4.064 4.340 -0.000 0.000 0.413 130 L C 0.826 177.588 176.870 -0.179 0.000 1.185 130 L CA 0.710 55.453 54.840 -0.162 0.000 0.963 130 L CB -2.637 39.383 42.059 -0.064 0.000 1.976 130 L HN 0.427 nan 8.230 nan 0.000 0.939 131 S N -3.356 112.212 115.700 -0.221 0.000 2.744 131 S HA 0.320 4.790 4.470 -0.000 0.000 0.265 131 S C 0.343 174.804 174.600 -0.233 0.000 1.065 131 S CA 0.296 58.391 58.200 -0.176 0.000 1.191 131 S CB 0.948 64.099 63.200 -0.082 0.000 1.150 131 S HN 0.516 nan 8.310 nan 0.000 0.646 132 S N -0.547 114.944 115.700 -0.348 0.000 2.651 132 S HA 0.827 5.297 4.470 -0.000 0.000 0.279 132 S C -1.720 172.604 174.600 -0.460 0.000 1.148 132 S CA -0.977 57.053 58.200 -0.283 0.000 0.837 132 S CB 0.539 63.688 63.200 -0.085 0.000 1.138 132 S HN 0.445 nan 8.310 nan 0.000 0.478 133 W N 0.149 121.478 121.300 0.048 0.000 2.706 133 W HA 0.630 5.290 4.660 0.000 0.000 0.346 133 W C -0.511 176.014 176.519 0.008 0.000 1.071 133 W CA -0.556 56.817 57.345 0.048 0.000 1.206 133 W CB 2.195 31.704 29.460 0.082 0.000 1.413 133 W HN 0.586 nan 8.180 nan 0.000 0.542 134 T N 2.458 117.161 114.554 0.247 0.000 2.788 134 T HA 0.612 4.962 4.350 -0.000 0.000 0.296 134 T C -0.361 174.388 174.700 0.082 0.000 1.009 134 T CA -0.436 61.739 62.100 0.124 0.000 0.949 134 T CB 0.630 69.546 68.868 0.080 0.000 0.946 134 T HN 0.473 nan 8.240 nan 0.000 0.453 135 A N 2.213 125.033 122.820 0.001 0.000 2.292 135 A HA 0.753 5.073 4.320 -0.000 0.000 0.319 135 A C 1.341 178.859 177.584 -0.111 0.000 1.206 135 A CA -0.582 51.377 52.037 -0.130 0.000 0.835 135 A CB 0.558 19.434 19.000 -0.207 0.000 1.164 135 A HN 0.938 nan 8.150 nan 0.000 0.505 136 A N 2.087 124.825 122.820 -0.136 0.000 2.066 136 A HA 0.305 4.625 4.320 -0.000 0.000 0.218 136 A C 0.652 178.217 177.584 -0.032 0.000 1.157 136 A CA 1.795 53.806 52.037 -0.042 0.000 0.670 136 A CB -0.405 18.607 19.000 0.020 0.000 0.804 136 A HN 1.004 nan 8.150 nan 0.000 0.453 137 D N -5.184 115.164 120.400 -0.087 0.000 2.779 137 D HA 0.163 4.803 4.640 -0.000 0.000 0.331 137 D C 0.516 176.741 176.300 -0.124 0.000 1.331 137 D CA 0.285 54.258 54.000 -0.044 0.000 0.866 137 D CB -0.296 40.547 40.800 0.073 0.000 1.409 137 D HN -0.028 nan 8.370 nan 0.000 0.486 138 T N -3.011 111.478 114.554 -0.108 0.000 2.962 138 T HA 0.108 4.458 4.350 -0.000 0.000 0.270 138 T C 1.806 176.336 174.700 -0.284 0.000 1.088 138 T CA 1.301 63.299 62.100 -0.171 0.000 1.127 138 T CB -0.512 68.280 68.868 -0.128 0.000 0.883 138 T HN 0.595 nan 8.240 nan 0.000 0.493 139 A N 2.015 124.644 122.820 -0.318 0.000 1.855 139 A HA 0.432 4.752 4.320 -0.000 0.000 0.215 139 A C 2.816 180.126 177.584 -0.458 0.000 1.191 139 A CA 1.497 53.254 52.037 -0.467 0.000 0.613 139 A CB -1.403 17.189 19.000 -0.679 0.000 0.829 139 A HN 0.687 nan 8.150 nan 0.000 0.442 140 A N -0.654 121.848 122.820 -0.529 0.000 2.019 140 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 140 A C 2.030 179.265 177.584 -0.581 0.000 1.164 140 A CA 1.634 53.106 52.037 -0.941 0.000 0.644 140 A CB -0.564 17.716 19.000 -1.201 0.000 0.805 140 A HN 0.679 nan 8.150 nan 0.000 0.449 141 Q N -0.552 118.999 119.800 -0.416 0.000 2.170 141 Q HA -0.149 4.191 4.340 -0.000 0.000 0.203 141 Q C 1.816 177.599 176.000 -0.360 0.000 0.976 141 Q CA 1.284 56.895 55.803 -0.320 0.000 0.858 141 Q CB -0.268 28.333 28.738 -0.228 0.000 0.907 141 Q HN 0.631 nan 8.270 nan 0.000 0.433 142 I N 0.301 120.586 120.570 -0.475 0.000 2.252 142 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 142 I C 2.118 177.963 176.117 -0.453 0.000 1.102 142 I CA 1.433 62.428 61.300 -0.509 0.000 1.385 142 I CB -1.600 35.883 38.000 -0.861 0.000 1.064 142 I HN 0.181 nan 8.210 nan 0.000 0.414 143 T N 0.694 114.948 114.554 -0.500 0.000 2.684 143 T HA -0.273 4.077 4.350 -0.000 0.000 0.267 143 T C 1.863 176.092 174.700 -0.784 0.000 1.036 143 T CA 1.775 63.495 62.100 -0.633 0.000 1.148 143 T CB -0.311 68.160 68.868 -0.661 0.000 0.863 143 T HN 0.411 nan 8.240 nan 0.000 0.436 144 Q N 0.876 120.305 119.800 -0.620 0.000 2.096 144 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 144 Q C 2.431 178.288 176.000 -0.238 0.000 0.982 144 Q CA 1.418 56.941 55.803 -0.468 0.000 0.850 144 Q CB -0.059 28.522 28.738 -0.261 0.000 0.901 144 Q HN 0.478 nan 8.270 nan 0.000 0.422 145 R N 0.191 120.571 120.500 -0.200 0.000 2.083 145 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 145 R C 2.460 178.727 176.300 -0.054 0.000 1.137 145 R CA 1.693 57.733 56.100 -0.100 0.000 0.951 145 R CB -0.189 30.044 30.300 -0.112 0.000 0.851 145 R HN 0.231 nan 8.270 nan 0.000 0.434 146 K N -0.332 120.010 120.400 -0.096 0.000 2.032 146 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 146 K C 1.926 178.637 176.600 0.184 0.000 1.048 146 K CA 1.462 57.758 56.287 0.014 0.000 0.927 146 K CB -0.140 32.354 32.500 -0.011 0.000 0.712 146 K HN 0.226 nan 8.250 nan 0.000 0.441 147 W N 1.733 122.943 121.300 -0.150 0.000 2.381 147 W HA -0.068 4.592 4.660 -0.000 0.000 0.301 147 W C 1.915 178.449 176.519 0.024 0.000 1.205 147 W CA 0.519 57.780 57.345 -0.139 0.000 1.285 147 W CB -0.822 28.355 29.460 -0.473 0.000 1.133 147 W HN 0.218 nan 8.180 nan 0.000 0.521 148 E N -0.049 120.307 120.200 0.259 0.000 2.058 148 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 148 E C 2.319 179.019 176.600 0.166 0.000 0.997 148 E CA 1.813 58.361 56.400 0.246 0.000 0.801 148 E CB -0.459 29.351 29.700 0.183 0.000 0.746 148 E HN 0.134 nan 8.360 nan 0.000 0.450 149 A N 1.061 123.952 122.820 0.119 0.000 1.902 149 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 149 A C 2.240 179.874 177.584 0.083 0.000 1.181 149 A CA 1.599 53.685 52.037 0.082 0.000 0.623 149 A CB -0.406 18.628 19.000 0.056 0.000 0.818 149 A HN 0.282 nan 8.150 nan 0.000 0.443 150 A N -1.912 120.971 122.820 0.105 0.000 2.238 150 A HA 0.283 4.603 4.320 -0.000 0.000 0.208 150 A C 0.879 178.504 177.584 0.068 0.000 1.177 150 A CA 0.200 52.280 52.037 0.072 0.000 0.804 150 A CB -0.138 18.903 19.000 0.068 0.000 0.823 150 A HN 0.316 nan 8.150 nan 0.000 0.482 151 R N -0.277 120.291 120.500 0.113 0.000 3.422 151 R HA -0.149 4.191 4.340 -0.000 0.000 0.267 151 R C 0.388 176.767 176.300 0.132 0.000 1.074 151 R CA 0.919 57.093 56.100 0.122 0.000 0.718 151 R CB -2.387 27.954 30.300 0.068 0.000 1.157 151 R HN 0.685 nan 8.270 nan 0.000 0.440 152 E N -0.059 120.262 120.200 0.203 0.000 2.077 152 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 152 E C 1.918 178.775 176.600 0.428 0.000 0.989 152 E CA 1.578 58.105 56.400 0.212 0.000 0.800 152 E CB -0.011 29.731 29.700 0.070 0.000 0.746 152 E HN 0.526 nan 8.360 nan 0.000 0.452 153 A N 1.338 124.473 122.820 0.525 0.000 1.933 153 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 153 A C 2.012 179.696 177.584 0.167 0.000 1.175 153 A CA 1.733 53.930 52.037 0.266 0.000 0.628 153 A CB -0.401 18.571 19.000 -0.046 0.000 0.814 153 A HN 0.118 nan 8.150 nan 0.000 0.444 154 E N 0.080 120.357 120.200 0.129 0.000 2.110 154 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 154 E C 2.205 178.836 176.600 0.051 0.000 0.988 154 E CA 1.541 57.983 56.400 0.071 0.000 0.804 154 E CB -0.268 29.464 29.700 0.053 0.000 0.745 154 E HN 0.777 nan 8.360 nan 0.000 0.458 155 Q N -1.052 118.757 119.800 0.016 0.000 2.119 155 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 155 Q C 1.780 177.706 176.000 -0.124 0.000 0.972 155 Q CA 1.116 56.859 55.803 -0.100 0.000 0.847 155 Q CB -0.216 28.389 28.738 -0.222 0.000 0.903 155 Q HN 0.402 nan 8.270 nan 0.000 0.433 156 W N 1.089 122.393 121.300 0.007 0.000 2.379 156 W HA -0.082 4.578 4.660 -0.000 0.000 0.307 156 W C 2.537 179.096 176.519 0.067 0.000 1.200 156 W CA 0.751 58.118 57.345 0.036 0.000 1.297 156 W CB -0.027 29.426 29.460 -0.012 0.000 1.140 156 W HN 0.076 nan 8.180 nan 0.000 0.507 157 R N 0.705 121.346 120.500 0.235 0.000 2.083 157 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 157 R C 2.203 178.565 176.300 0.104 0.000 1.137 157 R CA 1.977 58.154 56.100 0.130 0.000 0.951 157 R CB -0.707 29.628 30.300 0.059 0.000 0.851 157 R HN 0.151 nan 8.270 nan 0.000 0.434 158 A N 0.215 123.084 122.820 0.081 0.000 1.883 158 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 158 A C 2.059 179.688 177.584 0.075 0.000 1.186 158 A CA 1.602 53.672 52.037 0.055 0.000 0.624 158 A CB -1.019 17.999 19.000 0.030 0.000 0.822 158 A HN 0.661 nan 8.150 nan 0.000 0.444 159 Y N 0.489 120.781 120.300 -0.014 0.000 2.114 159 Y HA -0.159 4.391 4.550 0.000 0.000 0.284 159 Y C 1.960 177.925 175.900 0.108 0.000 1.143 159 Y CA 1.952 60.052 58.100 0.000 0.000 1.135 159 Y CB -0.408 37.971 38.460 -0.136 0.000 0.980 159 Y HN 0.202 nan 8.280 nan 0.000 0.499 160 L N 0.023 121.269 121.223 0.038 0.000 2.093 160 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 160 L C 2.149 178.989 176.870 -0.049 0.000 1.085 160 L CA 1.740 56.581 54.840 0.001 0.000 0.755 160 L CB -0.464 41.725 42.059 0.216 0.000 0.904 160 L HN 0.293 nan 8.230 nan 0.000 0.435 161 E N -0.662 119.528 120.200 -0.016 0.000 2.442 161 E HA 0.018 4.368 4.350 -0.000 0.000 0.195 161 E C 1.503 178.084 176.600 -0.031 0.000 1.030 161 E CA 0.462 56.852 56.400 -0.015 0.000 0.869 161 E CB 0.346 30.047 29.700 0.002 0.000 0.857 161 E HN 0.531 nan 8.360 nan 0.000 0.505 162 G N 0.724 109.492 108.800 -0.053 0.000 2.694 162 G HA2 0.069 4.029 3.960 -0.000 0.000 0.212 162 G HA3 0.069 4.029 3.960 -0.000 0.000 0.212 162 G C 1.141 176.021 174.900 -0.033 0.000 2.030 162 G CA -0.384 44.699 45.100 -0.029 0.000 0.731 162 G HN -0.025 nan 8.290 nan 0.000 0.795 163 L N 0.276 121.489 121.223 -0.016 0.000 2.079 163 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 163 L C 2.991 179.886 176.870 0.041 0.000 1.081 163 L CA 1.095 56.005 54.840 0.117 0.000 0.752 163 L CB -0.389 41.779 42.059 0.181 0.000 0.896 163 L HN 0.489 nan 8.230 nan 0.000 0.433 164 c N -0.616 117.768 118.600 -0.360 0.000 2.413 164 c HA -0.150 4.420 4.570 -0.000 0.000 0.277 164 c C 2.795 176.880 174.090 -0.008 0.000 1.228 164 c CA 0.986 57.164 56.329 -0.252 0.000 1.731 164 c CB -0.455 41.764 42.510 -0.486 0.000 2.042 164 c HN 0.361 nan 8.230 nan 0.000 0.468 165 V N 0.624 120.512 119.914 -0.042 0.000 2.343 165 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 165 V C 2.370 178.439 176.094 -0.041 0.000 1.051 165 V CA 2.453 64.743 62.300 -0.017 0.000 1.036 165 V CB -0.804 31.005 31.823 -0.024 0.000 0.654 165 V HN 0.602 nan 8.190 nan 0.000 0.451 166 E N -1.168 119.005 120.200 -0.045 0.000 2.051 166 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 166 E C 2.010 178.449 176.600 -0.268 0.000 0.991 166 E CA 1.905 58.223 56.400 -0.138 0.000 0.799 166 E CB -0.217 29.415 29.700 -0.114 0.000 0.748 166 E HN 0.712 nan 8.360 nan 0.000 0.449 167 W N 0.380 121.551 121.300 -0.216 0.000 2.476 167 W HA -0.025 4.635 4.660 0.000 0.000 0.281 167 W C 2.058 178.151 176.519 -0.710 0.000 1.230 167 W CA 0.094 57.162 57.345 -0.461 0.000 1.287 167 W CB -0.344 28.923 29.460 -0.322 0.000 1.108 167 W HN 0.121 nan 8.180 nan 0.000 0.567 168 L N 1.176 122.322 121.223 -0.128 0.000 2.042 168 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 168 L C 2.270 179.045 176.870 -0.159 0.000 1.076 168 L CA 1.915 56.720 54.840 -0.059 0.000 0.749 168 L CB -0.809 41.287 42.059 0.062 0.000 0.893 168 L HN -0.067 nan 8.230 nan 0.000 0.432 169 R N -0.773 119.622 120.500 -0.175 0.000 2.081 169 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 169 R C 2.460 178.614 176.300 -0.243 0.000 1.131 169 R CA 1.614 57.603 56.100 -0.184 0.000 0.960 169 R CB -0.452 29.754 30.300 -0.156 0.000 0.856 169 R HN 0.419 nan 8.270 nan 0.000 0.436 170 R N 0.159 120.451 120.500 -0.347 0.000 2.081 170 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 170 R C 1.825 178.007 176.300 -0.197 0.000 1.131 170 R CA 1.565 57.458 56.100 -0.345 0.000 0.960 170 R CB -0.220 29.738 30.300 -0.571 0.000 0.856 170 R HN 0.177 nan 8.270 nan 0.000 0.436 171 Y N 1.079 121.271 120.300 -0.180 0.000 2.145 171 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 171 Y C 2.252 177.774 175.900 -0.630 0.000 1.145 171 Y CA 0.877 58.749 58.100 -0.379 0.000 1.148 171 Y CB -0.843 37.356 38.460 -0.433 0.000 0.981 171 Y HN 0.036 nan 8.280 nan 0.000 0.507 172 L N -0.241 120.781 121.223 -0.335 0.000 2.043 172 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 172 L C 2.505 179.184 176.870 -0.320 0.000 1.075 172 L CA 1.959 56.559 54.840 -0.401 0.000 0.752 172 L CB -0.464 41.375 42.059 -0.368 0.000 0.891 172 L HN 0.177 nan 8.230 nan 0.000 0.432 173 E N 0.452 120.512 120.200 -0.234 0.000 2.046 173 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 173 E C 1.916 178.429 176.600 -0.144 0.000 0.982 173 E CA 1.347 57.648 56.400 -0.165 0.000 0.800 173 E CB -0.054 29.565 29.700 -0.135 0.000 0.756 173 E HN 0.304 nan 8.360 nan 0.000 0.449 174 N N -0.153 118.469 118.700 -0.129 0.000 2.166 174 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 174 N C 1.268 176.730 175.510 -0.081 0.000 1.019 174 N CA 1.493 54.520 53.050 -0.039 0.000 0.856 174 N CB -0.431 38.119 38.487 0.105 0.000 0.993 174 N HN 0.285 nan 8.380 nan 0.000 0.426 175 G N 0.765 109.324 108.800 -0.402 0.000 3.609 175 G HA2 0.015 3.975 3.960 -0.000 0.000 0.280 175 G HA3 0.015 3.975 3.960 -0.000 0.000 0.280 175 G C 1.168 175.843 174.900 -0.374 0.000 1.155 175 G CA -0.233 44.522 45.100 -0.575 0.000 0.876 175 G HN 0.371 nan 8.290 nan 0.000 0.535 176 K N 0.573 120.832 120.400 -0.236 0.000 2.113 176 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 176 K C 1.524 178.068 176.600 -0.093 0.000 1.047 176 K CA 1.547 57.738 56.287 -0.160 0.000 0.928 176 K CB -0.193 32.243 32.500 -0.107 0.000 0.716 176 K HN 0.331 nan 8.250 nan 0.000 0.446 177 E N 0.420 120.583 120.200 -0.061 0.000 2.265 177 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 177 E C 1.618 178.206 176.600 -0.021 0.000 0.996 177 E CA 1.752 58.140 56.400 -0.021 0.000 0.832 177 E CB 0.040 29.742 29.700 0.003 0.000 0.756 177 E HN 0.765 nan 8.360 nan 0.000 0.491 178 T N -2.254 112.269 114.554 -0.051 0.000 3.138 178 T HA 0.116 4.466 4.350 -0.000 0.000 0.245 178 T C 1.958 176.598 174.700 -0.100 0.000 0.982 178 T CA -0.348 61.708 62.100 -0.073 0.000 1.134 178 T CB -0.432 68.412 68.868 -0.039 0.000 1.032 178 T HN -0.024 nan 8.240 nan 0.000 0.442 179 L N 0.950 122.093 121.223 -0.134 0.000 2.131 179 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 179 L C 2.396 179.307 176.870 0.068 0.000 1.092 179 L CA 1.352 56.150 54.840 -0.069 0.000 0.759 179 L CB -0.612 41.260 42.059 -0.311 0.000 0.903 179 L HN 0.356 nan 8.230 nan 0.000 0.435 180 Q N -0.289 119.513 119.800 0.003 0.000 2.204 180 Q HA 0.139 4.479 4.340 -0.000 0.000 0.209 180 Q C 0.215 176.289 176.000 0.124 0.000 0.861 180 Q CA -0.107 55.751 55.803 0.092 0.000 0.971 180 Q CB 0.619 29.360 28.738 0.004 0.000 1.095 180 Q HN 0.253 nan 8.270 nan 0.000 0.486 181 R N 1.043 121.623 120.500 0.134 0.000 2.310 181 R HA 0.515 4.855 4.340 -0.000 0.000 0.324 181 R C -1.192 175.264 176.300 0.261 0.000 0.955 181 R CA -0.221 55.966 56.100 0.145 0.000 0.830 181 R CB 1.032 31.383 30.300 0.084 0.000 1.154 181 R HN 0.035 nan 8.270 nan 0.000 0.458 182 A N 4.545 127.522 122.820 0.262 0.000 2.302 182 A HA 0.228 4.548 4.320 -0.000 0.000 0.295 182 A C -0.834 176.951 177.584 0.335 0.000 1.235 182 A CA -0.541 51.705 52.037 0.349 0.000 0.876 182 A CB 0.399 19.546 19.000 0.244 0.000 1.133 182 A HN 0.717 nan 8.150 nan 0.000 0.533 183 D N 5.232 125.877 120.400 0.409 0.000 2.317 183 D HA 0.366 5.006 4.640 -0.000 0.000 0.234 183 D C -2.395 174.053 176.300 0.247 0.000 1.112 183 D CA -1.057 53.113 54.000 0.284 0.000 0.840 183 D CB 1.503 42.453 40.800 0.251 0.000 1.078 183 D HN 0.338 nan 8.370 nan 0.000 0.486 184 P HA 0.206 nan 4.420 nan 0.000 0.274 184 P C -2.656 174.665 177.300 0.035 0.000 1.237 184 P CA -1.435 61.711 63.100 0.076 0.000 0.793 184 P CB 0.189 31.955 31.700 0.109 0.000 0.977 185 P HA 0.180 nan 4.420 nan 0.000 0.276 185 P C -0.486 176.880 177.300 0.110 0.000 1.230 185 P CA -0.083 63.072 63.100 0.092 0.000 0.776 185 P CB 0.602 32.253 31.700 -0.081 0.000 0.888 186 K N 1.830 122.329 120.400 0.166 0.000 2.349 186 K HA 0.300 4.620 4.320 -0.000 0.000 0.288 186 K C 0.692 177.420 176.600 0.213 0.000 1.058 186 K CA -0.086 56.296 56.287 0.159 0.000 0.953 186 K CB 0.162 32.751 32.500 0.150 0.000 0.997 186 K HN 0.508 nan 8.250 nan 0.000 0.477 187 T N 0.543 115.208 114.554 0.184 0.000 2.885 187 T HA 0.454 4.804 4.350 -0.000 0.000 0.285 187 T C -0.556 174.308 174.700 0.274 0.000 1.019 187 T CA -0.922 61.296 62.100 0.197 0.000 1.010 187 T CB 1.401 70.324 68.868 0.091 0.000 1.022 187 T HN 0.784 nan 8.240 nan 0.000 0.466 188 H N -0.623 118.562 119.070 0.193 0.000 3.042 188 H HA 0.625 5.181 4.556 -0.000 0.000 0.346 188 H C -2.130 173.387 175.328 0.315 0.000 1.294 188 H CA -0.988 55.173 56.048 0.189 0.000 1.141 188 H CB 1.147 30.973 29.762 0.106 0.000 1.872 188 H HN 0.558 nan 8.280 nan 0.000 0.541 189 V N 2.366 122.501 119.914 0.368 0.000 2.448 189 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 189 V C 0.390 176.763 176.094 0.465 0.000 1.025 189 V CA -0.272 62.276 62.300 0.413 0.000 0.859 189 V CB 1.462 33.566 31.823 0.468 0.000 0.988 189 V HN 1.022 nan 8.190 nan 0.000 0.431 190 T N 0.700 115.481 114.554 0.378 0.000 2.940 190 T HA 0.582 4.932 4.350 -0.000 0.000 0.288 190 T C -0.755 173.800 174.700 -0.242 0.000 1.033 190 T CA -0.656 61.538 62.100 0.157 0.000 1.033 190 T CB 1.984 70.993 68.868 0.234 0.000 1.079 190 T HN 0.733 nan 8.240 nan 0.000 0.496 191 H N 0.959 119.570 119.070 -0.766 0.000 2.689 191 H HA 0.366 4.922 4.556 0.000 0.000 0.346 191 H C -1.553 173.238 175.328 -0.895 0.000 1.037 191 H CA -0.515 54.956 56.048 -0.961 0.000 1.234 191 H CB 1.120 29.919 29.762 -1.605 0.000 1.572 191 H HN 0.905 nan 8.280 nan 0.000 0.524 192 H N 5.105 123.839 119.070 -0.561 0.000 2.991 192 H HA 0.280 4.836 4.556 0.000 0.000 0.304 192 H C -2.546 172.522 175.328 -0.432 0.000 1.040 192 H CA -1.791 54.057 56.048 -0.334 0.000 1.410 192 H CB 1.293 30.917 29.762 -0.230 0.000 1.529 192 H HN 0.469 nan 8.280 nan 0.000 0.509 193 P HA -0.018 nan 4.420 nan 0.000 0.262 193 P C 0.324 177.539 177.300 -0.141 0.000 1.182 193 P CA 0.477 63.457 63.100 -0.199 0.000 0.761 193 P CB 0.968 32.625 31.700 -0.071 0.000 0.795 194 I N 0.765 121.242 120.570 -0.155 0.000 2.810 194 I HA -0.010 4.160 4.170 -0.000 0.000 0.262 194 I C 1.140 177.194 176.117 -0.105 0.000 1.131 194 I CA 0.961 62.191 61.300 -0.116 0.000 1.453 194 I CB 0.184 38.115 38.000 -0.114 0.000 1.161 194 I HN 0.448 nan 8.210 nan 0.000 0.444 195 S N -1.622 113.991 115.700 -0.145 0.000 2.757 195 S HA 0.242 4.712 4.470 -0.000 0.000 0.285 195 S C -0.184 174.215 174.600 -0.335 0.000 1.196 195 S CA -0.697 57.366 58.200 -0.229 0.000 0.856 195 S CB 1.028 64.099 63.200 -0.215 0.000 1.212 195 S HN -0.057 nan 8.310 nan 0.000 0.516 196 D N 0.592 120.639 120.400 -0.589 0.000 2.218 196 D HA -0.024 4.616 4.640 -0.000 0.000 0.204 196 D C 1.337 177.421 176.300 -0.361 0.000 0.976 196 D CA 1.549 55.268 54.000 -0.469 0.000 0.853 196 D CB -0.257 40.270 40.800 -0.455 0.000 0.939 196 D HN 0.645 nan 8.370 nan 0.000 0.481 197 H N -0.710 118.350 119.070 -0.018 0.000 2.639 197 H HA 0.372 4.928 4.556 -0.000 0.000 0.267 197 H C 0.343 175.651 175.328 -0.033 0.000 0.958 197 H CA 0.272 56.309 56.048 -0.017 0.000 1.221 197 H CB 1.067 30.819 29.762 -0.017 0.000 1.446 197 H HN 0.159 nan 8.280 nan 0.000 0.512 198 E N 0.100 120.286 120.200 -0.023 0.000 2.390 198 E HA 0.701 5.051 4.350 -0.000 0.000 0.277 198 E C -1.246 175.256 176.600 -0.163 0.000 0.939 198 E CA -0.826 55.532 56.400 -0.071 0.000 0.769 198 E CB 3.220 32.891 29.700 -0.049 0.000 1.251 198 E HN 0.223 nan 8.360 nan 0.000 0.450 199 A N 0.927 123.593 122.820 -0.256 0.000 2.515 199 A HA 0.714 5.034 4.320 -0.000 0.000 0.296 199 A C -0.904 176.402 177.584 -0.463 0.000 1.094 199 A CA -0.637 51.139 52.037 -0.435 0.000 0.718 199 A CB 1.939 20.487 19.000 -0.753 0.000 1.307 199 A HN 0.396 nan 8.150 nan 0.000 0.408 200 T N 1.947 116.227 114.554 -0.456 0.000 2.767 200 T HA 0.513 4.863 4.350 -0.000 0.000 0.288 200 T C -0.297 174.140 174.700 -0.437 0.000 0.963 200 T CA 0.035 61.909 62.100 -0.378 0.000 1.019 200 T CB 0.076 68.805 68.868 -0.233 0.000 0.923 200 T HN 0.399 nan 8.240 nan 0.000 0.468 201 L N 3.945 124.860 121.223 -0.513 0.000 2.275 201 L HA 0.561 4.901 4.340 -0.000 0.000 0.288 201 L C 0.542 177.326 176.870 -0.143 0.000 1.046 201 L CA -0.648 53.946 54.840 -0.410 0.000 0.805 201 L CB 0.995 42.628 42.059 -0.710 0.000 1.193 201 L HN 0.409 nan 8.230 nan 0.000 0.426 202 R N 3.026 123.587 120.500 0.102 0.000 2.439 202 R HA 0.401 4.741 4.340 -0.000 0.000 0.310 202 R C -1.317 175.123 176.300 0.234 0.000 0.955 202 R CA -0.473 55.679 56.100 0.085 0.000 0.853 202 R CB 1.594 31.736 30.300 -0.263 0.000 1.171 202 R HN 0.703 nan 8.270 nan 0.000 0.449 203 c N 6.705 125.478 118.600 0.289 0.000 2.285 203 c HA 0.536 5.106 4.570 -0.000 0.000 0.335 203 c C -0.935 173.151 174.090 -0.008 0.000 1.267 203 c CA -0.614 55.780 56.329 0.108 0.000 1.762 203 c CB -0.648 41.724 42.510 -0.230 0.000 2.365 203 c HN 0.871 nan 8.230 nan 0.000 0.527 204 W N 4.336 125.580 121.300 -0.093 0.000 2.551 204 W HA 0.627 5.287 4.660 -0.000 0.000 0.330 204 W C -0.012 176.513 176.519 0.010 0.000 1.063 204 W CA -0.383 56.929 57.345 -0.055 0.000 1.222 204 W CB 1.391 30.611 29.460 -0.399 0.000 1.349 204 W HN 0.902 nan 8.180 nan 0.000 0.536 205 A N 4.149 127.204 122.820 0.393 0.000 2.359 205 A HA 0.908 5.228 4.320 -0.000 0.000 0.303 205 A C -1.496 176.442 177.584 0.590 0.000 1.066 205 A CA -0.620 51.627 52.037 0.349 0.000 0.730 205 A CB 0.700 19.753 19.000 0.089 0.000 1.211 205 A HN 0.678 nan 8.150 nan 0.000 0.439 206 L N 1.179 122.703 121.223 0.503 0.000 2.393 206 L HA 0.749 5.089 4.340 -0.000 0.000 0.260 206 L C 1.099 178.143 176.870 0.290 0.000 1.002 206 L CA -0.206 54.863 54.840 0.383 0.000 0.818 206 L CB 2.224 44.459 42.059 0.294 0.000 1.369 206 L HN 1.342 nan 8.230 nan 0.000 0.412 207 G N 1.346 110.210 108.800 0.107 0.000 2.143 207 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 207 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 207 G C -0.211 174.751 174.900 0.104 0.000 0.991 207 G CA 0.513 45.650 45.100 0.061 0.000 0.689 207 G HN 0.561 nan 8.290 nan 0.000 0.522 208 F N -1.096 118.914 119.950 0.099 0.000 2.377 208 F HA 0.843 5.370 4.527 0.000 0.000 0.328 208 F C -0.154 175.833 175.800 0.312 0.000 1.094 208 F CA -2.537 55.484 58.000 0.035 0.000 1.093 208 F CB 1.005 39.802 39.000 -0.338 0.000 1.214 208 F HN 0.166 nan 8.300 nan 0.000 0.518 209 Y N 3.226 123.777 120.300 0.418 0.000 2.441 209 Y HA 0.509 5.059 4.550 -0.000 0.000 0.334 209 Y C -2.914 173.322 175.900 0.560 0.000 1.061 209 Y CA -2.590 55.805 58.100 0.491 0.000 1.032 209 Y CB 2.313 40.966 38.460 0.321 0.000 1.266 209 Y HN 0.503 nan 8.280 nan 0.000 0.441 210 P HA 0.229 nan 4.420 nan 0.000 0.289 210 P C -0.116 177.143 177.300 -0.068 0.000 1.299 210 P CA 0.335 62.968 63.100 -0.778 0.000 0.766 210 P CB 0.923 32.254 31.700 -0.614 0.000 1.226 211 A N -1.029 121.530 122.820 -0.435 0.000 2.015 211 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 211 A C 1.123 178.703 177.584 -0.007 0.000 1.163 211 A CA 1.034 52.770 52.037 -0.502 0.000 0.646 211 A CB -1.187 17.119 19.000 -1.158 0.000 0.806 211 A HN 0.579 nan 8.150 nan 0.000 0.448 212 E N 0.081 120.227 120.200 -0.091 0.000 2.493 212 E HA 0.327 4.677 4.350 -0.000 0.000 0.255 212 E C -0.561 176.026 176.600 -0.020 0.000 0.999 212 E CA 0.511 56.862 56.400 -0.082 0.000 0.934 212 E CB -0.160 29.452 29.700 -0.148 0.000 0.940 212 E HN 0.424 nan 8.360 nan 0.000 0.473 213 I N 3.131 123.674 120.570 -0.045 0.000 2.908 213 I HA 0.364 4.534 4.170 -0.000 0.000 0.300 213 I C -1.350 174.703 176.117 -0.107 0.000 1.385 213 I CA -0.400 60.835 61.300 -0.108 0.000 1.004 213 I CB 2.278 40.049 38.000 -0.382 0.000 1.309 213 I HN 0.460 nan 8.210 nan 0.000 0.449 214 T N 6.767 121.257 114.554 -0.107 0.000 2.840 214 T HA 0.572 4.922 4.350 -0.000 0.000 0.287 214 T C -0.820 173.828 174.700 -0.088 0.000 0.991 214 T CA -0.434 61.617 62.100 -0.081 0.000 0.964 214 T CB 1.208 70.040 68.868 -0.060 0.000 0.954 214 T HN 0.278 nan 8.240 nan 0.000 0.438 215 L N 3.332 124.507 121.223 -0.080 0.000 2.349 215 L HA 0.623 4.963 4.340 -0.000 0.000 0.278 215 L C -0.247 176.586 176.870 -0.061 0.000 0.996 215 L CA -0.628 54.156 54.840 -0.094 0.000 0.825 215 L CB 1.957 43.959 42.059 -0.095 0.000 1.243 215 L HN 0.654 nan 8.230 nan 0.000 0.412 216 T N 0.193 114.706 114.554 -0.069 0.000 2.900 216 T HA 0.458 4.808 4.350 -0.000 0.000 0.295 216 T C -1.267 173.427 174.700 -0.009 0.000 1.044 216 T CA -0.560 61.547 62.100 0.012 0.000 0.995 216 T CB 1.631 70.516 68.868 0.029 0.000 1.072 216 T HN 0.308 nan 8.240 nan 0.000 0.473 217 W N 1.645 123.043 121.300 0.163 0.000 2.520 217 W HA 0.543 5.203 4.660 -0.000 0.000 0.323 217 W C 0.185 176.830 176.519 0.210 0.000 1.062 217 W CA -0.608 56.871 57.345 0.223 0.000 1.215 217 W CB 1.331 30.916 29.460 0.208 0.000 1.340 217 W HN 0.429 nan 8.180 nan 0.000 0.516 218 Q N 2.830 122.969 119.800 0.564 0.000 2.345 218 Q HA 0.499 4.839 4.340 -0.000 0.000 0.268 218 Q C -0.624 175.509 176.000 0.221 0.000 1.054 218 Q CA -1.241 54.750 55.803 0.313 0.000 0.835 218 Q CB 2.906 31.782 28.738 0.230 0.000 1.339 218 Q HN 0.387 nan 8.270 nan 0.000 0.447 219 R N 2.217 122.704 120.500 -0.022 0.000 2.439 219 R HA 0.150 4.490 4.340 -0.000 0.000 0.310 219 R C -1.122 175.073 176.300 -0.176 0.000 0.955 219 R CA -0.212 55.668 56.100 -0.367 0.000 0.853 219 R CB 0.723 30.624 30.300 -0.665 0.000 1.171 219 R HN 0.660 nan 8.270 nan 0.000 0.449 220 D N 3.873 124.190 120.400 -0.138 0.000 2.697 220 D HA -0.182 4.458 4.640 -0.000 0.000 0.238 220 D C 0.816 177.105 176.300 -0.018 0.000 1.152 220 D CA 1.708 55.674 54.000 -0.056 0.000 0.666 220 D CB -1.181 39.582 40.800 -0.062 0.000 1.037 220 D HN 1.088 nan 8.370 nan 0.000 0.423 221 G N -0.583 108.227 108.800 0.017 0.000 2.205 221 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.269 221 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.269 221 G C 0.057 174.950 174.900 -0.012 0.000 0.977 221 G CA 0.826 45.936 45.100 0.017 0.000 0.652 221 G HN 0.478 nan 8.290 nan 0.000 0.539 222 E N 1.613 121.807 120.200 -0.010 0.000 2.174 222 E HA 0.346 4.696 4.350 -0.000 0.000 0.282 222 E C -0.203 176.407 176.600 0.015 0.000 0.992 222 E CA -0.737 55.658 56.400 -0.009 0.000 0.803 222 E CB 0.931 30.625 29.700 -0.010 0.000 1.090 222 E HN 0.262 nan 8.360 nan 0.000 0.396 223 D N 2.247 122.652 120.400 0.008 0.000 2.506 223 D HA -0.050 4.590 4.640 -0.000 0.000 0.234 223 D C 0.349 176.695 176.300 0.076 0.000 1.143 223 D CA 0.498 54.522 54.000 0.040 0.000 0.871 223 D CB 0.629 41.436 40.800 0.011 0.000 1.190 223 D HN 0.168 nan 8.370 nan 0.000 0.459 224 Q N 1.592 121.474 119.800 0.137 0.000 2.404 224 Q HA 0.104 4.444 4.340 -0.000 0.000 0.368 224 Q C 0.956 177.032 176.000 0.126 0.000 0.939 224 Q CA -0.156 55.735 55.803 0.147 0.000 1.099 224 Q CB 0.371 29.249 28.738 0.233 0.000 1.284 224 Q HN 0.407 nan 8.270 nan 0.000 0.421 225 T N 0.466 115.072 114.554 0.086 0.000 2.622 225 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 225 T C 1.655 176.389 174.700 0.057 0.000 1.047 225 T CA 1.178 63.318 62.100 0.067 0.000 1.159 225 T CB 0.191 69.083 68.868 0.039 0.000 0.863 225 T HN 0.250 nan 8.240 nan 0.000 0.422 226 Q N 0.955 120.782 119.800 0.045 0.000 2.234 226 Q HA -0.094 4.246 4.340 -0.000 0.000 0.206 226 Q C 1.641 177.665 176.000 0.039 0.000 0.980 226 Q CA 1.203 57.027 55.803 0.035 0.000 0.869 226 Q CB -0.340 28.414 28.738 0.027 0.000 0.912 226 Q HN 0.579 nan 8.270 nan 0.000 0.436 227 D N -0.662 119.771 120.400 0.054 0.000 2.360 227 D HA 0.027 4.667 4.640 -0.000 0.000 0.210 227 D C -0.160 176.169 176.300 0.049 0.000 1.047 227 D CA 0.199 54.226 54.000 0.045 0.000 0.854 227 D CB 0.595 41.426 40.800 0.052 0.000 0.936 227 D HN 0.056 nan 8.370 nan 0.000 0.514 228 T N 1.309 115.915 114.554 0.087 0.000 2.780 228 T HA 0.104 4.454 4.350 -0.000 0.000 0.294 228 T C 0.196 174.957 174.700 0.102 0.000 0.949 228 T CA -0.260 61.918 62.100 0.130 0.000 1.074 228 T CB 1.981 70.981 68.868 0.220 0.000 0.910 228 T HN -0.056 nan 8.240 nan 0.000 0.501 229 E N 3.103 123.375 120.200 0.121 0.000 2.152 229 E HA 0.278 4.628 4.350 -0.000 0.000 0.285 229 E C -1.171 175.487 176.600 0.097 0.000 1.043 229 E CA -0.631 55.835 56.400 0.110 0.000 0.839 229 E CB 0.472 30.275 29.700 0.172 0.000 1.069 229 E HN 0.290 nan 8.360 nan 0.000 0.399 230 L N 6.365 127.562 121.223 -0.042 0.000 2.305 230 L HA 0.271 4.611 4.340 -0.000 0.000 0.284 230 L C -0.616 176.051 176.870 -0.339 0.000 1.013 230 L CA -0.804 53.953 54.840 -0.139 0.000 0.819 230 L CB 1.542 43.564 42.059 -0.063 0.000 1.227 230 L HN 0.339 nan 8.230 nan 0.000 0.417 231 V N 1.510 121.025 119.914 -0.665 0.000 2.785 231 V HA 0.476 4.596 4.120 -0.000 0.000 0.300 231 V C 0.371 176.240 176.094 -0.375 0.000 1.062 231 V CA -0.910 60.990 62.300 -0.667 0.000 1.029 231 V CB 1.194 32.345 31.823 -1.120 0.000 1.024 231 V HN 0.881 nan 8.190 nan 0.000 0.477 232 E N 1.784 121.833 120.200 -0.252 0.000 2.452 232 E HA 0.046 4.396 4.350 -0.000 0.000 0.261 232 E C -0.048 176.485 176.600 -0.111 0.000 0.987 232 E CA -0.146 56.166 56.400 -0.147 0.000 0.926 232 E CB 0.466 30.104 29.700 -0.102 0.000 0.934 232 E HN 0.897 nan 8.360 nan 0.000 0.452 233 T N 5.443 119.972 114.554 -0.042 0.000 2.905 233 T HA 0.025 4.375 4.350 -0.000 0.000 0.299 233 T C 0.100 174.853 174.700 0.088 0.000 1.024 233 T CA 0.334 62.469 62.100 0.058 0.000 1.151 233 T CB 0.059 68.969 68.868 0.071 0.000 0.987 233 T HN 0.450 nan 8.240 nan 0.000 0.535 234 R N 3.086 123.681 120.500 0.159 0.000 2.744 234 R HA 0.582 4.922 4.340 -0.000 0.000 0.279 234 R C -3.318 173.103 176.300 0.202 0.000 0.977 234 R CA -2.483 53.708 56.100 0.152 0.000 0.906 234 R CB 1.592 31.934 30.300 0.069 0.000 1.197 234 R HN 0.271 nan 8.270 nan 0.000 0.463 235 P HA 0.121 nan 4.420 nan 0.000 0.279 235 P C -0.098 177.116 177.300 -0.143 0.000 1.239 235 P CA -0.264 62.746 63.100 -0.151 0.000 0.789 235 P CB 1.742 33.379 31.700 -0.105 0.000 0.933 236 A N 2.833 125.507 122.820 -0.243 0.000 2.072 236 A HA 0.314 4.634 4.320 -0.000 0.000 0.216 236 A C 1.656 179.173 177.584 -0.112 0.000 1.156 236 A CA 1.356 53.313 52.037 -0.132 0.000 0.701 236 A CB -1.240 17.678 19.000 -0.136 0.000 0.816 236 A HN 0.697 nan 8.150 nan 0.000 0.458 237 G N -0.007 108.699 108.800 -0.156 0.000 2.195 237 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.224 237 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.224 237 G C 0.145 174.983 174.900 -0.102 0.000 0.990 237 G CA 0.687 45.723 45.100 -0.106 0.000 0.639 237 G HN 0.844 nan 8.290 nan 0.000 0.514 238 D N -0.350 119.976 120.400 -0.123 0.000 2.559 238 D HA 0.345 4.985 4.640 -0.000 0.000 0.234 238 D C 1.238 177.472 176.300 -0.110 0.000 1.226 238 D CA 0.305 54.248 54.000 -0.095 0.000 0.830 238 D CB -0.202 40.556 40.800 -0.071 0.000 1.028 238 D HN 1.105 nan 8.370 nan 0.000 0.492 239 R N -1.377 119.031 120.500 -0.153 0.000 3.415 239 R HA -0.229 4.111 4.340 -0.000 0.000 0.433 239 R C -0.403 175.764 176.300 -0.223 0.000 0.524 239 R CA 1.692 57.709 56.100 -0.137 0.000 1.484 239 R CB -2.893 27.350 30.300 -0.094 0.000 2.053 239 R HN 0.334 nan 8.270 nan 0.000 0.346 240 T N -1.461 112.919 114.554 -0.290 0.000 2.862 240 T HA 0.715 5.065 4.350 -0.000 0.000 0.276 240 T C 0.034 174.264 174.700 -0.783 0.000 0.974 240 T CA -0.444 61.472 62.100 -0.307 0.000 0.966 240 T CB 0.997 69.788 68.868 -0.129 0.000 1.072 240 T HN 0.199 nan 8.240 nan 0.000 0.538 241 F N -0.449 119.219 119.950 -0.470 0.000 2.631 241 F HA 0.597 5.124 4.527 -0.000 0.000 0.328 241 F C 0.372 175.658 175.800 -0.857 0.000 1.067 241 F CA -1.001 56.611 58.000 -0.647 0.000 0.969 241 F CB 2.377 40.928 39.000 -0.748 0.000 1.332 241 F HN 0.573 nan 8.300 nan 0.000 0.490 242 Q N 0.983 120.691 119.800 -0.154 0.000 2.423 242 Q HA 0.645 4.985 4.340 -0.000 0.000 0.278 242 Q C -1.435 174.774 176.000 0.349 0.000 1.097 242 Q CA -1.284 54.620 55.803 0.170 0.000 0.809 242 Q CB 3.776 32.647 28.738 0.222 0.000 1.391 242 Q HN 0.524 nan 8.270 nan 0.000 0.428 243 K N 1.363 122.037 120.400 0.456 0.000 2.568 243 K HA 0.494 4.814 4.320 -0.000 0.000 0.273 243 K C -1.973 174.728 176.600 0.169 0.000 0.951 243 K CA -0.610 55.802 56.287 0.209 0.000 0.854 243 K CB 1.929 34.563 32.500 0.224 0.000 1.424 243 K HN 0.746 nan 8.250 nan 0.000 0.427 244 W N 0.861 122.089 121.300 -0.120 0.000 3.083 244 W HA 0.819 5.479 4.660 -0.000 0.000 0.333 244 W C -1.861 174.551 176.519 -0.179 0.000 1.217 244 W CA -1.125 56.044 57.345 -0.294 0.000 1.170 244 W CB 1.313 30.277 29.460 -0.827 0.000 1.437 244 W HN 0.670 nan 8.180 nan 0.000 0.557 245 A N 1.360 124.396 122.820 0.360 0.000 2.371 245 A HA 0.872 5.192 4.320 -0.000 0.000 0.311 245 A C -1.266 176.696 177.584 0.629 0.000 1.068 245 A CA -0.580 51.705 52.037 0.413 0.000 0.744 245 A CB 1.310 20.452 19.000 0.236 0.000 1.239 245 A HN 1.221 nan 8.150 nan 0.000 0.435 246 A N 1.288 124.421 122.820 0.521 0.000 2.401 246 A HA 0.843 5.163 4.320 -0.000 0.000 0.310 246 A C -0.411 177.148 177.584 -0.042 0.000 1.075 246 A CA -0.227 51.935 52.037 0.208 0.000 0.746 246 A CB 1.400 20.417 19.000 0.029 0.000 1.277 246 A HN 2.180 nan 8.150 nan 0.000 0.425 247 V N -0.491 119.161 119.914 -0.437 0.000 2.876 247 V HA 0.813 4.933 4.120 -0.000 0.000 0.312 247 V C -0.601 175.195 176.094 -0.497 0.000 1.085 247 V CA -0.855 61.156 62.300 -0.483 0.000 0.945 247 V CB 1.392 32.781 31.823 -0.725 0.000 1.017 247 V HN 0.660 nan 8.190 nan 0.000 0.428 248 V N 4.239 123.946 119.914 -0.346 0.000 2.383 248 V HA 0.621 4.741 4.120 -0.000 0.000 0.275 248 V C 0.236 176.123 176.094 -0.345 0.000 1.036 248 V CA -0.044 62.069 62.300 -0.312 0.000 0.889 248 V CB 1.305 33.020 31.823 -0.181 0.000 0.985 248 V HN 1.094 nan 8.190 nan 0.000 0.459 249 V N 4.159 123.822 119.914 -0.418 0.000 2.769 249 V HA 0.756 4.876 4.120 -0.000 0.000 0.312 249 V C -2.779 173.219 176.094 -0.160 0.000 1.061 249 V CA -2.979 59.089 62.300 -0.386 0.000 0.931 249 V CB 1.962 33.317 31.823 -0.780 0.000 1.010 249 V HN 0.643 nan 8.190 nan 0.000 0.433 250 P HA 0.212 nan 4.420 nan 0.000 0.268 250 P C -0.002 177.316 177.300 0.030 0.000 1.204 250 P CA 0.306 63.419 63.100 0.022 0.000 0.768 250 P CB 0.425 32.164 31.700 0.065 0.000 0.842 251 S N 2.337 118.056 115.700 0.031 0.000 2.573 251 S HA 0.239 4.709 4.470 -0.000 0.000 0.297 251 S C 1.692 176.343 174.600 0.085 0.000 1.280 251 S CA 1.147 59.380 58.200 0.055 0.000 1.061 251 S CB -0.683 62.544 63.200 0.045 0.000 0.812 251 S HN 0.931 nan 8.310 nan 0.000 0.500 252 G N 2.778 111.647 108.800 0.114 0.000 2.184 252 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.264 252 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.264 252 G C 0.318 175.298 174.900 0.134 0.000 0.975 252 G CA 0.467 45.639 45.100 0.120 0.000 0.642 252 G HN 0.723 nan 8.290 nan 0.000 0.536 253 E N -0.017 120.273 120.200 0.150 0.000 2.465 253 E HA 0.240 4.590 4.350 -0.000 0.000 0.195 253 E C 1.670 178.449 176.600 0.298 0.000 1.028 253 E CA 0.102 56.621 56.400 0.198 0.000 0.899 253 E CB 0.111 29.938 29.700 0.212 0.000 1.032 253 E HN 0.551 nan 8.360 nan 0.000 0.468 254 E N 0.831 121.192 120.200 0.268 0.000 2.160 254 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 254 E C 1.589 178.429 176.600 0.400 0.000 0.991 254 E CA 0.959 57.552 56.400 0.322 0.000 0.810 254 E CB 0.067 30.018 29.700 0.419 0.000 0.742 254 E HN 0.104 nan 8.360 nan 0.000 0.466 255 Q N -0.131 119.851 119.800 0.303 0.000 2.472 255 Q HA 0.034 4.374 4.340 -0.000 0.000 0.208 255 Q C 1.300 177.422 176.000 0.203 0.000 0.958 255 Q CA 0.537 56.483 55.803 0.237 0.000 0.932 255 Q CB 0.149 28.977 28.738 0.150 0.000 1.007 255 Q HN 0.282 nan 8.270 nan 0.000 0.508 256 R N -0.921 119.702 120.500 0.206 0.000 2.299 256 R HA 0.055 4.395 4.340 -0.000 0.000 0.197 256 R C -0.191 176.090 176.300 -0.032 0.000 0.971 256 R CA 0.175 56.300 56.100 0.042 0.000 1.030 256 R CB 0.378 30.639 30.300 -0.066 0.000 0.932 256 R HN 0.108 nan 8.270 nan 0.000 0.477 257 Y N 0.196 120.608 120.300 0.186 0.000 2.341 257 Y HA 0.238 4.788 4.550 0.000 0.000 0.337 257 Y C 0.379 176.547 175.900 0.447 0.000 1.014 257 Y CA -0.729 57.544 58.100 0.288 0.000 1.111 257 Y CB 1.974 40.513 38.460 0.132 0.000 1.194 257 Y HN -0.130 nan 8.280 nan 0.000 0.462 258 T N -0.666 114.259 114.554 0.620 0.000 2.886 258 T HA 0.407 4.757 4.350 -0.000 0.000 0.292 258 T C -0.967 173.750 174.700 0.029 0.000 1.012 258 T CA -0.838 61.443 62.100 0.301 0.000 0.982 258 T CB 1.034 69.938 68.868 0.060 0.000 1.018 258 T HN 0.756 nan 8.240 nan 0.000 0.451 259 c N 4.716 122.981 118.600 -0.558 0.000 2.347 259 c HA 0.524 5.094 4.570 -0.000 0.000 0.353 259 c C -0.128 173.556 174.090 -0.677 0.000 1.273 259 c CA -0.347 55.400 56.329 -0.970 0.000 1.861 259 c CB -1.181 40.605 42.510 -1.206 0.000 2.420 259 c HN 0.967 nan 8.230 nan 0.000 0.542 260 H N 4.524 123.421 119.070 -0.288 0.000 2.466 260 H HA 0.526 5.082 4.556 -0.000 0.000 0.338 260 H C -0.749 174.486 175.328 -0.156 0.000 1.091 260 H CA -0.406 55.548 56.048 -0.157 0.000 1.207 260 H CB 1.686 31.394 29.762 -0.090 0.000 1.466 260 H HN 0.495 nan 8.280 nan 0.000 0.493 261 V N 3.935 123.824 119.914 -0.042 0.000 2.487 261 V HA 0.223 4.343 4.120 -0.000 0.000 0.298 261 V C -0.391 175.685 176.094 -0.030 0.000 1.028 261 V CA -0.814 61.447 62.300 -0.066 0.000 0.860 261 V CB 1.803 33.572 31.823 -0.089 0.000 0.991 261 V HN 0.738 nan 8.190 nan 0.000 0.427 262 Q N 3.781 123.559 119.800 -0.037 0.000 2.330 262 Q HA 0.634 4.974 4.340 -0.000 0.000 0.269 262 Q C -0.942 175.057 176.000 -0.002 0.000 1.022 262 Q CA -0.506 55.286 55.803 -0.018 0.000 0.796 262 Q CB 2.472 31.192 28.738 -0.029 0.000 1.271 262 Q HN 0.823 nan 8.270 nan 0.000 0.450 263 H N 1.190 120.203 119.070 -0.095 0.000 3.038 263 H HA 0.054 4.610 4.556 -0.000 0.000 0.362 263 H C -0.152 175.155 175.328 -0.037 0.000 1.167 263 H CA -0.269 55.721 56.048 -0.096 0.000 1.197 263 H CB 1.789 31.466 29.762 -0.142 0.000 1.840 263 H HN 0.908 nan 8.280 nan 0.000 0.540 264 E N 1.972 121.899 120.200 -0.455 0.000 2.333 264 E HA -0.042 4.308 4.350 -0.000 0.000 0.198 264 E C 1.368 177.973 176.600 0.008 0.000 1.007 264 E CA 1.138 57.423 56.400 -0.192 0.000 0.845 264 E CB -0.044 29.522 29.700 -0.222 0.000 0.766 264 E HN 0.639 nan 8.360 nan 0.000 0.507 265 G N 0.946 109.890 108.800 0.239 0.000 2.650 265 G HA2 0.026 3.986 3.960 -0.000 0.000 0.214 265 G HA3 0.026 3.986 3.960 -0.000 0.000 0.214 265 G C 0.504 175.523 174.900 0.199 0.000 1.136 265 G CA -0.164 45.117 45.100 0.302 0.000 0.789 265 G HN 0.127 nan 8.290 nan 0.000 0.536 266 L N 0.845 122.171 121.223 0.172 0.000 2.276 266 L HA 0.252 4.592 4.340 -0.000 0.000 0.286 266 L C -1.050 175.860 176.870 0.067 0.000 1.061 266 L CA -1.752 53.151 54.840 0.104 0.000 0.807 266 L CB 1.935 44.046 42.059 0.087 0.000 1.177 266 L HN -0.054 nan 8.230 nan 0.000 0.429 267 P HA -0.137 nan 4.420 nan 0.000 0.216 267 P C -0.198 177.120 177.300 0.030 0.000 1.153 267 P CA 1.326 64.450 63.100 0.040 0.000 0.858 267 P CB 0.203 31.924 31.700 0.036 0.000 0.789 268 K N -1.123 119.295 120.400 0.030 0.000 2.498 268 K HA 0.340 4.660 4.320 -0.000 0.000 0.254 268 K C -2.850 173.764 176.600 0.024 0.000 0.933 268 K CA -2.460 53.841 56.287 0.023 0.000 0.806 268 K CB 1.716 34.228 32.500 0.021 0.000 1.301 268 K HN -0.257 nan 8.250 nan 0.000 0.432 269 P HA 0.042 nan 4.420 nan 0.000 0.266 269 P C -0.807 176.504 177.300 0.018 0.000 1.195 269 P CA 0.053 63.165 63.100 0.020 0.000 0.768 269 P CB 0.494 32.209 31.700 0.024 0.000 0.838 270 L N 2.175 123.399 121.223 0.001 0.000 2.322 270 L HA 0.439 4.779 4.340 -0.000 0.000 0.279 270 L C 0.686 177.513 176.870 -0.071 0.000 1.036 270 L CA -0.324 54.502 54.840 -0.024 0.000 0.807 270 L CB 1.341 43.382 42.059 -0.030 0.000 1.226 270 L HN 0.278 nan 8.230 nan 0.000 0.433 271 T N 3.533 118.029 114.554 -0.098 0.000 2.792 271 T HA 0.660 5.010 4.350 -0.000 0.000 0.280 271 T C -0.556 174.045 174.700 -0.166 0.000 0.990 271 T CA -0.392 61.568 62.100 -0.234 0.000 0.960 271 T CB 1.470 70.234 68.868 -0.173 0.000 0.939 271 T HN 0.147 nan 8.240 nan 0.000 0.439 272 L N 3.082 124.175 121.223 -0.217 0.000 2.354 272 L HA 0.685 5.025 4.340 -0.000 0.000 0.269 272 L C 0.065 176.923 176.870 -0.020 0.000 1.005 272 L CA -0.570 54.215 54.840 -0.093 0.000 0.819 272 L CB 2.014 44.020 42.059 -0.089 0.000 1.311 272 L HN 0.480 nan 8.230 nan 0.000 0.423 273 R N 0.416 120.975 120.500 0.098 0.000 2.854 273 R HA 0.346 4.686 4.340 -0.000 0.000 0.271 273 R C -1.656 174.836 176.300 0.320 0.000 0.994 273 R CA -0.809 55.430 56.100 0.232 0.000 0.945 273 R CB 1.586 31.984 30.300 0.163 0.000 1.194 273 R HN 0.540 nan 8.270 nan 0.000 0.476 274 W N 2.811 124.241 121.300 0.215 0.000 2.251 274 W HA 0.064 4.724 4.660 0.000 0.000 0.327 274 W C -0.603 175.970 176.519 0.089 0.000 1.361 274 W CA -0.008 57.434 57.345 0.161 0.000 1.234 274 W CB 0.720 30.276 29.460 0.160 0.000 1.212 274 W HN 0.310 nan 8.180 nan 0.000 0.557 275 E N 7.562 127.535 120.200 -0.379 0.000 2.121 275 E HA 0.230 4.580 4.350 -0.000 0.000 0.255 275 E C -1.887 174.203 176.600 -0.850 0.000 0.906 275 E CA -1.573 54.538 56.400 -0.481 0.000 0.745 275 E CB 0.660 30.251 29.700 -0.181 0.000 1.155 275 E HN 0.321 nan 8.360 nan 0.000 0.424 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.408 63.100 -1.154 0.000 0.800 276 P CB 0.000 30.968 31.700 -1.220 0.000 0.726