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 1ly0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTNGGKI DATA SEQUENCE WARTDcYFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMNFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYccT TGKcGPTEYS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPTA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.669 177.584 0.141 0.000 1.274 1 A CA 0.000 52.100 52.037 0.105 0.000 0.836 1 A CB 0.000 19.125 19.000 0.209 0.000 0.831 2 T N -0.965 113.596 114.554 0.012 0.000 2.867 2 T HA 0.780 5.128 4.350 -0.004 0.000 0.282 2 T C -0.863 173.813 174.700 -0.040 0.000 1.000 2 T CA -0.347 61.766 62.100 0.022 0.000 1.042 2 T CB 0.594 69.428 68.868 -0.056 0.000 0.973 2 T HN 0.606 nan 8.240 nan 0.000 0.465 3 F N 1.142 121.011 119.950 -0.135 0.000 2.496 3 F HA 0.395 4.920 4.527 -0.004 0.000 0.341 3 F C 0.309 175.995 175.800 -0.190 0.000 1.134 3 F CA -1.077 56.839 58.000 -0.140 0.000 0.968 3 F CB 1.943 40.802 39.000 -0.235 0.000 1.205 3 F HN 0.764 nan 8.300 nan 0.000 0.436 4 E N 4.963 125.151 120.200 -0.019 0.000 2.130 4 E HA 0.441 4.788 4.350 -0.004 0.000 0.284 4 E C -0.929 175.643 176.600 -0.047 0.000 1.018 4 E CA -0.274 56.097 56.400 -0.049 0.000 0.817 4 E CB 0.679 30.351 29.700 -0.047 0.000 1.078 4 E HN 0.566 nan 8.360 nan 0.000 0.396 5 I N 5.291 125.830 120.570 -0.051 0.000 2.312 5 I HA 0.234 4.402 4.170 -0.004 0.000 0.290 5 I C -0.724 175.399 176.117 0.009 0.000 1.008 5 I CA -0.921 60.346 61.300 -0.056 0.000 1.226 5 I CB 1.478 39.497 38.000 0.032 0.000 1.371 5 I HN 0.296 nan 8.210 nan 0.000 0.468 6 V N 5.292 125.158 119.914 -0.079 0.000 2.495 6 V HA 0.314 4.432 4.120 -0.004 0.000 0.298 6 V C -0.172 175.941 176.094 0.033 0.000 1.031 6 V CA -0.762 61.532 62.300 -0.010 0.000 0.871 6 V CB 1.897 33.702 31.823 -0.031 0.000 0.988 6 V HN 0.670 nan 8.190 nan 0.000 0.432 7 N N 3.509 122.275 118.700 0.110 0.000 2.527 7 N HA 0.263 5.001 4.740 -0.004 0.000 0.236 7 N C 0.538 176.064 175.510 0.027 0.000 0.999 7 N CA -0.288 52.853 53.050 0.151 0.000 0.935 7 N CB 0.771 39.317 38.487 0.099 0.000 1.132 7 N HN 0.616 nan 8.380 nan 0.000 0.511 8 R N 2.322 122.836 120.500 0.023 0.000 2.317 8 R HA 0.264 4.602 4.340 -0.004 0.000 0.208 8 R C -0.188 176.065 176.300 -0.079 0.000 0.914 8 R CA -0.217 55.871 56.100 -0.019 0.000 1.060 8 R CB -0.170 30.131 30.300 0.003 0.000 1.015 8 R HN 0.523 nan 8.270 nan 0.000 0.498 9 c N 0.548 119.043 118.600 -0.174 0.000 2.700 9 c HA 0.045 4.613 4.570 -0.004 0.000 0.397 9 c C 2.097 175.969 174.090 -0.364 0.000 1.301 9 c CA -0.257 55.818 56.329 -0.424 0.000 2.219 9 c CB 1.417 43.314 42.510 -1.022 0.000 2.699 9 c HN 0.556 nan 8.230 nan 0.000 0.669 10 S N -0.133 115.385 115.700 -0.303 0.000 2.562 10 S HA 0.020 4.488 4.470 -0.004 0.000 0.221 10 S C -0.027 174.554 174.600 -0.032 0.000 0.975 10 S CA 0.255 58.399 58.200 -0.093 0.000 0.918 10 S CB -0.448 62.770 63.200 0.032 0.000 0.772 10 S HN 0.820 nan 8.310 nan 0.000 0.531 11 Y N -0.506 119.794 120.300 0.001 0.000 2.549 11 Y HA 0.770 5.318 4.550 -0.003 0.000 0.339 11 Y C 0.001 175.861 175.900 -0.067 0.000 1.053 11 Y CA -1.545 56.545 58.100 -0.017 0.000 1.105 11 Y CB 0.100 38.566 38.460 0.010 0.000 1.258 11 Y HN -0.220 nan 8.280 nan 0.000 0.478 12 T N 2.838 117.433 114.554 0.067 0.000 2.926 12 T HA 0.468 4.816 4.350 -0.004 0.000 0.307 12 T C -0.176 174.440 174.700 -0.141 0.000 1.059 12 T CA -0.206 61.782 62.100 -0.186 0.000 1.122 12 T CB 0.559 69.203 68.868 -0.373 0.000 0.972 12 T HN 0.847 nan 8.240 nan 0.000 0.545 13 V N -0.349 119.351 119.914 -0.356 0.000 3.078 13 V HA 0.670 4.787 4.120 -0.004 0.000 0.311 13 V C -1.544 174.322 176.094 -0.380 0.000 1.138 13 V CA -1.291 60.903 62.300 -0.177 0.000 1.007 13 V CB 2.317 34.006 31.823 -0.223 0.000 1.045 13 V HN 0.910 nan 8.190 nan 0.000 0.432 14 W N 2.176 123.422 121.300 -0.090 0.000 2.299 14 W HA 0.743 5.402 4.660 -0.002 0.000 0.319 14 W C 0.371 176.811 176.519 -0.132 0.000 1.008 14 W CA -0.335 56.966 57.345 -0.074 0.000 1.384 14 W CB 1.908 31.388 29.460 0.033 0.000 1.220 14 W HN 1.049 nan 8.180 nan 0.000 0.402 15 A N 2.889 125.732 122.820 0.038 0.000 2.425 15 A HA 0.677 4.994 4.320 -0.004 0.000 0.242 15 A C -0.142 177.425 177.584 -0.027 0.000 1.077 15 A CA 0.070 52.167 52.037 0.100 0.000 0.781 15 A CB 0.537 19.795 19.000 0.430 0.000 1.020 15 A HN 0.666 nan 8.150 nan 0.000 0.494 16 A N 0.290 122.910 122.820 -0.333 0.000 2.475 16 A HA 0.838 5.156 4.320 -0.004 0.000 0.301 16 A C -0.418 176.783 177.584 -0.639 0.000 1.059 16 A CA 0.058 51.682 52.037 -0.689 0.000 0.710 16 A CB 1.525 19.560 19.000 -1.608 0.000 1.288 16 A HN 2.481 nan 8.150 nan 0.000 0.408 17 A N 0.750 123.365 122.820 -0.342 0.000 2.429 17 A HA 0.848 5.165 4.320 -0.004 0.000 0.289 17 A C -0.520 177.097 177.584 0.055 0.000 1.043 17 A CA 0.201 52.185 52.037 -0.088 0.000 0.722 17 A CB 1.180 20.123 19.000 -0.095 0.000 1.243 17 A HN 2.117 nan 8.150 nan 0.000 0.415 18 S N 1.137 116.993 115.700 0.259 0.000 2.596 18 S HA 0.610 5.077 4.470 -0.004 0.000 0.270 18 S C -0.313 174.401 174.600 0.190 0.000 1.155 18 S CA -0.014 58.308 58.200 0.203 0.000 0.827 18 S CB 1.318 64.674 63.200 0.261 0.000 1.130 18 S HN 1.026 nan 8.310 nan 0.000 0.467 19 K N 1.083 121.464 120.400 -0.032 0.000 2.478 19 K HA 0.549 4.866 4.320 -0.004 0.000 0.205 19 K C 1.088 177.492 176.600 -0.326 0.000 1.033 19 K CA 0.200 56.464 56.287 -0.038 0.000 1.091 19 K CB 0.399 32.880 32.500 -0.033 0.000 0.844 19 K HN 1.190 nan 8.250 nan 0.000 0.507 20 G N 2.553 110.756 108.800 -0.995 0.000 2.659 20 G HA2 -0.325 3.632 3.960 -0.004 0.000 0.212 20 G HA3 -0.325 3.632 3.960 -0.004 0.000 0.212 20 G C 0.591 175.161 174.900 -0.549 0.000 1.226 20 G CA 0.381 44.719 45.100 -1.269 0.000 0.739 20 G HN 0.542 nan 8.290 nan 0.000 0.528 21 D N 1.096 121.314 120.400 -0.303 0.000 2.433 21 D HA 0.639 5.277 4.640 -0.004 0.000 0.211 21 D C 0.770 176.997 176.300 -0.122 0.000 1.114 21 D CA 1.250 55.147 54.000 -0.173 0.000 0.837 21 D CB 0.446 41.178 40.800 -0.113 0.000 0.984 21 D HN 1.494 nan 8.370 nan 0.000 0.505 22 A N -0.112 122.630 122.820 -0.129 0.000 2.606 22 A HA 0.731 5.048 4.320 -0.004 0.000 0.293 22 A C -1.381 176.170 177.584 -0.054 0.000 1.082 22 A CA -0.481 51.513 52.037 -0.071 0.000 0.685 22 A CB 1.389 20.361 19.000 -0.047 0.000 1.284 22 A HN 0.257 nan 8.150 nan 0.000 0.408 23 A N 0.911 123.718 122.820 -0.021 0.000 2.301 23 A HA 0.642 4.959 4.320 -0.004 0.000 0.298 23 A C -0.353 177.237 177.584 0.009 0.000 1.185 23 A CA -0.336 51.703 52.037 0.004 0.000 0.830 23 A CB -0.107 18.900 19.000 0.012 0.000 1.112 23 A HN 0.813 nan 8.150 nan 0.000 0.508 24 L N 3.269 124.501 121.223 0.014 0.000 2.313 24 L HA 0.207 4.545 4.340 -0.004 0.000 0.282 24 L C 0.941 177.803 176.870 -0.014 0.000 1.092 24 L CA -0.039 54.800 54.840 -0.003 0.000 0.831 24 L CB 0.172 42.224 42.059 -0.011 0.000 1.159 24 L HN 1.050 nan 8.230 nan 0.000 0.442 25 D N 2.586 122.981 120.400 -0.009 0.000 3.393 25 D HA -0.322 4.316 4.640 -0.004 0.000 0.178 25 D C 1.067 177.412 176.300 0.075 0.000 1.201 25 D CA 1.485 55.492 54.000 0.010 0.000 1.086 25 D CB -0.030 40.729 40.800 -0.069 0.000 0.568 25 D HN 0.639 nan 8.370 nan 0.000 0.637 26 A N 0.145 123.072 122.820 0.180 0.000 2.121 26 A HA 0.319 4.637 4.320 -0.004 0.000 0.218 26 A C 2.002 179.678 177.584 0.152 0.000 1.154 26 A CA 2.784 54.937 52.037 0.194 0.000 0.679 26 A CB -0.598 18.581 19.000 0.297 0.000 0.795 26 A HN 1.705 nan 8.150 nan 0.000 0.458 27 G N -2.653 106.255 108.800 0.179 0.000 2.299 27 G HA2 0.157 4.114 3.960 -0.004 0.000 0.237 27 G HA3 0.157 4.114 3.960 -0.004 0.000 0.237 27 G C 0.877 175.841 174.900 0.108 0.000 1.027 27 G CA 0.408 45.567 45.100 0.099 0.000 0.619 27 G HN 2.104 nan 8.290 nan 0.000 0.513 28 G N -1.312 107.591 108.800 0.171 0.000 2.519 28 G HA2 0.739 4.696 3.960 -0.004 0.000 0.292 28 G HA3 0.739 4.696 3.960 -0.004 0.000 0.292 28 G C -1.337 173.359 174.900 -0.339 0.000 1.507 28 G CA 0.355 45.462 45.100 0.012 0.000 0.806 28 G HN 0.754 nan 8.290 nan 0.000 0.523 29 R N -0.250 119.936 120.500 -0.523 0.000 2.687 29 R HA 0.294 4.631 4.340 -0.004 0.000 0.265 29 R C -1.262 174.764 176.300 -0.458 0.000 1.048 29 R CA -0.729 54.922 56.100 -0.747 0.000 0.884 29 R CB 1.868 31.103 30.300 -1.776 0.000 1.258 29 R HN 0.695 nan 8.270 nan 0.000 0.469 30 Q N 2.905 122.460 119.800 -0.407 0.000 2.314 30 Q HA 0.338 4.675 4.340 -0.004 0.000 0.258 30 Q C -1.112 174.580 176.000 -0.515 0.000 0.954 30 Q CA 0.021 55.443 55.803 -0.635 0.000 0.890 30 Q CB 0.805 29.239 28.738 -0.507 0.000 1.210 30 Q HN 0.443 nan 8.270 nan 0.000 0.410 31 L N 4.836 125.741 121.223 -0.531 0.000 2.427 31 L HA 0.397 4.734 4.340 -0.004 0.000 0.264 31 L C -0.484 176.196 176.870 -0.317 0.000 0.989 31 L CA -0.465 54.200 54.840 -0.291 0.000 0.865 31 L CB 1.459 43.460 42.059 -0.096 0.000 1.209 31 L HN 0.760 nan 8.230 nan 0.000 0.430 32 N N 0.686 119.230 118.700 -0.260 0.000 2.354 32 N HA 0.047 4.785 4.740 -0.004 0.000 0.246 32 N C 0.223 175.648 175.510 -0.143 0.000 1.285 32 N CA -0.204 52.719 53.050 -0.212 0.000 0.925 32 N CB 0.691 39.086 38.487 -0.153 0.000 1.174 32 N HN 0.413 nan 8.380 nan 0.000 0.478 33 S N -0.031 115.597 115.700 -0.121 0.000 2.629 33 S HA 0.177 4.645 4.470 -0.004 0.000 0.302 33 S C 1.204 175.765 174.600 -0.066 0.000 1.244 33 S CA 0.800 58.940 58.200 -0.099 0.000 1.098 33 S CB -0.921 62.230 63.200 -0.082 0.000 0.858 33 S HN 0.799 nan 8.310 nan 0.000 0.502 34 G N 3.825 112.594 108.800 -0.051 0.000 2.234 34 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.235 34 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.235 34 G C -0.102 174.787 174.900 -0.018 0.000 0.997 34 G CA 0.145 45.228 45.100 -0.029 0.000 0.623 34 G HN 0.697 nan 8.290 nan 0.000 0.514 35 E N 0.795 120.980 120.200 -0.025 0.000 2.390 35 E HA 0.522 4.870 4.350 -0.004 0.000 0.261 35 E C -0.307 176.313 176.600 0.034 0.000 1.076 35 E CA 0.399 56.794 56.400 -0.008 0.000 0.905 35 E CB 0.958 30.634 29.700 -0.039 0.000 0.984 35 E HN 0.209 nan 8.360 nan 0.000 0.427 36 S N 1.426 117.160 115.700 0.058 0.000 2.500 36 S HA 0.403 4.870 4.470 -0.004 0.000 0.301 36 S C -1.604 173.109 174.600 0.189 0.000 1.092 36 S CA -0.785 57.472 58.200 0.095 0.000 1.030 36 S CB 0.943 64.175 63.200 0.052 0.000 1.031 36 S HN 0.489 nan 8.310 nan 0.000 0.483 37 W N 2.966 124.256 121.300 -0.016 0.000 2.715 37 W HA 0.544 5.201 4.660 -0.006 0.000 0.331 37 W C -1.243 175.277 176.519 0.001 0.000 1.031 37 W CA -0.540 56.798 57.345 -0.012 0.000 1.237 37 W CB 0.977 30.427 29.460 -0.016 0.000 1.378 37 W HN 0.464 nan 8.180 nan 0.000 0.454 38 T N 7.756 122.235 114.554 -0.125 0.000 2.749 38 T HA 0.552 4.899 4.350 -0.004 0.000 0.287 38 T C 0.086 174.506 174.700 -0.466 0.000 0.970 38 T CA -0.371 61.576 62.100 -0.255 0.000 0.980 38 T CB 0.355 69.171 68.868 -0.086 0.000 0.924 38 T HN 0.417 nan 8.240 nan 0.000 0.456 39 I N 0.827 121.087 120.570 -0.516 0.000 2.863 39 I HA 0.727 4.894 4.170 -0.004 0.000 0.311 39 I C -0.756 175.261 176.117 -0.166 0.000 1.026 39 I CA -1.244 59.776 61.300 -0.467 0.000 1.077 39 I CB 1.935 39.508 38.000 -0.711 0.000 1.262 39 I HN 0.308 nan 8.210 nan 0.000 0.461 40 N N 2.287 120.923 118.700 -0.106 0.000 2.372 40 N HA 0.575 5.312 4.740 -0.004 0.000 0.285 40 N C -1.344 174.165 175.510 -0.002 0.000 1.008 40 N CA -0.531 52.514 53.050 -0.008 0.000 0.880 40 N CB 2.389 40.875 38.487 -0.002 0.000 1.239 40 N HN 0.413 nan 8.380 nan 0.000 0.484 41 V N 1.354 121.309 119.914 0.068 0.000 2.417 41 V HA 0.245 4.362 4.120 -0.004 0.000 0.291 41 V C 0.309 176.468 176.094 0.109 0.000 1.024 41 V CA -0.840 61.496 62.300 0.060 0.000 0.861 41 V CB 1.393 33.231 31.823 0.024 0.000 0.985 41 V HN 0.665 nan 8.190 nan 0.000 0.436 42 E N 6.347 126.595 120.200 0.080 0.000 2.414 42 E HA 0.139 4.487 4.350 -0.004 0.000 0.263 42 E C -2.348 174.313 176.600 0.101 0.000 1.000 42 E CA -1.322 55.123 56.400 0.075 0.000 0.914 42 E CB 0.885 30.616 29.700 0.051 0.000 0.948 42 E HN 0.415 nan 8.360 nan 0.000 0.444 43 P HA 0.041 nan 4.420 nan 0.000 0.267 43 P C 0.217 177.566 177.300 0.081 0.000 1.200 43 P CA 1.111 64.267 63.100 0.093 0.000 0.772 43 P CB 0.613 32.349 31.700 0.061 0.000 0.855 44 G N 0.888 109.742 108.800 0.091 0.000 2.176 44 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.253 44 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.253 44 G C 0.339 175.285 174.900 0.077 0.000 0.979 44 G CA 0.128 45.266 45.100 0.064 0.000 0.641 44 G HN 0.611 nan 8.290 nan 0.000 0.530 45 T N 0.976 115.601 114.554 0.118 0.000 2.831 45 T HA 0.338 4.685 4.350 -0.004 0.000 0.291 45 T C 0.318 175.084 174.700 0.110 0.000 0.981 45 T CA 0.853 63.023 62.100 0.116 0.000 1.174 45 T CB 0.696 69.668 68.868 0.174 0.000 0.929 45 T HN 0.529 nan 8.240 nan 0.000 0.532 46 N N 1.508 120.238 118.700 0.049 0.000 2.372 46 N HA 0.498 5.235 4.740 -0.004 0.000 0.291 46 N C 0.701 176.201 175.510 -0.018 0.000 1.024 46 N CA 0.373 53.439 53.050 0.027 0.000 0.873 46 N CB 0.945 39.441 38.487 0.015 0.000 1.206 46 N HN 0.752 nan 8.380 nan 0.000 0.486 47 G N 1.620 110.386 108.800 -0.057 0.000 2.246 47 G HA2 -0.165 3.792 3.960 -0.004 0.000 0.273 47 G HA3 -0.165 3.792 3.960 -0.004 0.000 0.273 47 G C 0.371 175.183 174.900 -0.147 0.000 1.055 47 G CA 0.060 45.108 45.100 -0.086 0.000 0.851 47 G HN 0.833 nan 8.290 nan 0.000 0.500 48 G N -0.716 107.810 108.800 -0.458 0.000 2.476 48 G HA2 0.629 4.587 3.960 -0.004 0.000 0.269 48 G HA3 0.629 4.587 3.960 -0.004 0.000 0.269 48 G C -0.124 174.153 174.900 -1.038 0.000 1.195 48 G CA -0.392 44.254 45.100 -0.757 0.000 0.843 48 G HN 0.491 nan 8.290 nan 0.000 0.545 49 K N 0.316 120.477 120.400 -0.399 0.000 2.502 49 K HA 0.513 4.830 4.320 -0.004 0.000 0.257 49 K C -1.316 175.489 176.600 0.342 0.000 0.938 49 K CA -0.659 55.581 56.287 -0.078 0.000 0.819 49 K CB 2.854 35.306 32.500 -0.080 0.000 1.333 49 K HN 0.346 nan 8.250 nan 0.000 0.434 50 I N 1.938 122.731 120.570 0.371 0.000 2.545 50 I HA 0.567 4.735 4.170 -0.004 0.000 0.292 50 I C -1.325 175.075 176.117 0.472 0.000 1.040 50 I CA -0.599 60.885 61.300 0.307 0.000 1.068 50 I CB 1.408 39.454 38.000 0.077 0.000 1.251 50 I HN 0.763 nan 8.210 nan 0.000 0.424 51 W N 4.951 126.367 121.300 0.193 0.000 3.025 51 W HA 0.876 5.534 4.660 -0.003 0.000 0.343 51 W C -1.720 174.895 176.519 0.160 0.000 1.246 51 W CA -1.046 56.413 57.345 0.191 0.000 1.178 51 W CB 0.823 30.325 29.460 0.070 0.000 1.463 51 W HN 0.529 nan 8.180 nan 0.000 0.578 52 A N 1.776 124.627 122.820 0.051 0.000 2.325 52 A HA 0.929 5.247 4.320 -0.004 0.000 0.333 52 A C -0.775 176.810 177.584 0.002 0.000 1.155 52 A CA -1.127 50.673 52.037 -0.395 0.000 0.814 52 A CB 1.076 19.447 19.000 -1.048 0.000 1.206 52 A HN 0.686 nan 8.150 nan 0.000 0.482 53 R N 0.208 120.730 120.500 0.036 0.000 2.670 53 R HA 0.646 4.983 4.340 -0.004 0.000 0.289 53 R C -0.654 175.784 176.300 0.230 0.000 0.965 53 R CA -0.416 55.794 56.100 0.184 0.000 0.899 53 R CB 2.239 32.675 30.300 0.226 0.000 1.173 53 R HN 0.867 nan 8.270 nan 0.000 0.456 54 T N -1.772 112.874 114.554 0.152 0.000 2.924 54 T HA 0.266 4.613 4.350 -0.004 0.000 0.291 54 T C -0.526 174.193 174.700 0.031 0.000 1.045 54 T CA -0.928 61.268 62.100 0.159 0.000 1.015 54 T CB 1.316 70.207 68.868 0.039 0.000 1.103 54 T HN 0.632 nan 8.240 nan 0.000 0.496 55 D N 0.007 120.435 120.400 0.047 0.000 2.803 55 D HA -0.136 4.502 4.640 -0.004 0.000 0.233 55 D C -0.234 175.803 176.300 -0.438 0.000 1.182 55 D CA 0.322 54.242 54.000 -0.133 0.000 0.726 55 D CB -1.865 38.912 40.800 -0.039 0.000 0.987 55 D HN 0.714 nan 8.370 nan 0.000 0.412 56 c N 0.615 118.587 118.600 -1.048 0.000 2.358 56 c HA 0.667 5.235 4.570 -0.004 0.000 0.354 56 c C 0.241 173.404 174.090 -1.545 0.000 1.183 56 c CA -0.604 54.871 56.329 -1.422 0.000 2.150 56 c CB 0.729 41.955 42.510 -2.140 0.000 2.361 56 c HN 0.350 nan 8.230 nan 0.000 0.535 57 Y N 0.492 120.117 120.300 -1.124 0.000 2.332 57 Y HA 0.601 5.149 4.550 -0.004 0.000 0.325 57 Y C -0.486 174.901 175.900 -0.855 0.000 1.054 57 Y CA -0.367 57.307 58.100 -0.710 0.000 1.119 57 Y CB 0.935 39.156 38.460 -0.398 0.000 1.168 57 Y HN 0.530 nan 8.280 nan 0.000 0.439 58 F N 1.748 121.663 119.950 -0.058 0.000 2.563 58 F HA 0.427 4.952 4.527 -0.004 0.000 0.316 58 F C 0.126 175.930 175.800 0.008 0.000 1.076 58 F CA -1.343 56.631 58.000 -0.043 0.000 0.921 58 F CB 1.502 40.456 39.000 -0.077 0.000 1.209 58 F HN 0.491 nan 8.300 nan 0.000 0.462 59 D N -0.634 119.892 120.400 0.210 0.000 2.496 59 D HA 0.145 4.783 4.640 -0.004 0.000 0.283 59 D C 0.403 176.764 176.300 0.101 0.000 1.214 59 D CA -0.238 53.834 54.000 0.119 0.000 1.089 59 D CB 0.345 41.191 40.800 0.078 0.000 1.141 59 D HN 0.374 nan 8.370 nan 0.000 0.580 60 D N -1.130 119.307 120.400 0.062 0.000 2.269 60 D HA -0.098 4.539 4.640 -0.004 0.000 0.208 60 D C 1.701 178.016 176.300 0.025 0.000 0.963 60 D CA 1.283 55.307 54.000 0.040 0.000 0.864 60 D CB -0.218 40.599 40.800 0.028 0.000 0.936 60 D HN 0.430 nan 8.370 nan 0.000 0.505 61 S N -0.624 115.092 115.700 0.027 0.000 2.558 61 S HA 0.265 4.732 4.470 -0.004 0.000 0.217 61 S C 1.669 176.265 174.600 -0.008 0.000 0.975 61 S CA 0.533 58.739 58.200 0.010 0.000 0.912 61 S CB 0.421 63.630 63.200 0.015 0.000 0.776 61 S HN 0.273 nan 8.310 nan 0.000 0.526 62 G N 0.319 109.120 108.800 0.002 0.000 2.132 62 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.228 62 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.228 62 G C -0.085 174.794 174.900 -0.035 0.000 1.000 62 G CA 0.014 45.062 45.100 -0.087 0.000 0.693 62 G HN 0.633 nan 8.290 nan 0.000 0.515 63 S N -0.581 115.199 115.700 0.134 0.000 2.482 63 S HA 0.927 5.395 4.470 -0.004 0.000 0.303 63 S C 0.723 175.515 174.600 0.320 0.000 1.091 63 S CA 0.335 58.658 58.200 0.205 0.000 1.057 63 S CB 2.199 65.456 63.200 0.096 0.000 1.031 63 S HN 1.711 nan 8.310 nan 0.000 0.485 64 G N 1.375 110.364 108.800 0.314 0.000 2.637 64 G HA2 0.548 4.505 3.960 -0.004 0.000 0.112 64 G HA3 0.548 4.505 3.960 -0.004 0.000 0.112 64 G C -1.764 173.074 174.900 -0.105 0.000 1.181 64 G CA -0.306 44.803 45.100 0.014 0.000 1.150 64 G HN 0.738 nan 8.290 nan 0.000 0.561 65 I N -0.803 119.539 120.570 -0.379 0.000 2.882 65 I HA 0.575 4.743 4.170 -0.004 0.000 0.298 65 I C -1.494 174.386 176.117 -0.395 0.000 1.462 65 I CA -0.704 60.442 61.300 -0.256 0.000 1.000 65 I CB 1.919 39.838 38.000 -0.136 0.000 1.340 65 I HN 0.724 nan 8.210 nan 0.000 0.462 66 c N 4.807 123.267 118.600 -0.233 0.000 2.634 66 c HA 0.431 4.999 4.570 -0.004 0.000 0.313 66 c C 1.211 175.247 174.090 -0.091 0.000 1.198 66 c CA -0.749 55.445 56.329 -0.225 0.000 1.605 66 c CB 2.079 44.501 42.510 -0.146 0.000 2.196 66 c HN 0.832 nan 8.230 nan 0.000 0.486 67 K N 0.393 120.749 120.400 -0.072 0.000 2.217 67 K HA -0.010 4.308 4.320 -0.004 0.000 0.202 67 K C 0.763 177.360 176.600 -0.006 0.000 1.051 67 K CA 1.169 57.437 56.287 -0.031 0.000 0.952 67 K CB 0.024 32.509 32.500 -0.025 0.000 0.736 67 K HN 0.901 nan 8.250 nan 0.000 0.453 68 T N -3.965 110.599 114.554 0.016 0.000 2.912 68 T HA 0.490 4.837 4.350 -0.004 0.000 0.299 68 T C 0.656 175.427 174.700 0.117 0.000 1.052 68 T CA -0.211 61.919 62.100 0.049 0.000 0.996 68 T CB 1.998 70.894 68.868 0.047 0.000 1.070 68 T HN 0.264 nan 8.240 nan 0.000 0.465 69 G N 1.845 110.726 108.800 0.134 0.000 2.168 69 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.263 69 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.263 69 G C -0.110 175.015 174.900 0.375 0.000 0.977 69 G CA 0.322 45.597 45.100 0.292 0.000 0.659 69 G HN 1.201 nan 8.290 nan 0.000 0.533 70 D N 0.234 120.752 120.400 0.197 0.000 2.533 70 D HA 0.308 4.945 4.640 -0.004 0.000 0.236 70 D C 1.268 177.696 176.300 0.214 0.000 1.137 70 D CA 0.834 54.941 54.000 0.179 0.000 0.867 70 D CB 0.099 40.946 40.800 0.078 0.000 1.170 70 D HN 0.771 nan 8.370 nan 0.000 0.474 71 c N 3.049 121.802 118.600 0.254 0.000 2.566 71 c HA 0.805 5.372 4.570 -0.004 0.000 0.300 71 c C 1.226 175.405 174.090 0.149 0.000 1.147 71 c CA -0.253 56.219 56.329 0.238 0.000 1.644 71 c CB -0.485 42.238 42.510 0.355 0.000 1.691 71 c HN 0.814 nan 8.230 nan 0.000 0.440 72 G N 1.405 110.268 108.800 0.105 0.000 2.179 72 G HA2 0.202 4.160 3.960 -0.004 0.000 0.257 72 G HA3 0.202 4.160 3.960 -0.004 0.000 0.257 72 G C 1.141 176.092 174.900 0.085 0.000 1.010 72 G CA 0.652 45.795 45.100 0.073 0.000 0.736 72 G HN 2.686 nan 8.290 nan 0.000 0.513 73 G N -1.743 107.127 108.800 0.117 0.000 2.198 73 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.260 73 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.260 73 G C 0.243 175.285 174.900 0.236 0.000 1.025 73 G CA 0.743 45.938 45.100 0.158 0.000 0.769 73 G HN 1.432 nan 8.290 nan 0.000 0.507 74 L N -0.754 120.574 121.223 0.176 0.000 2.329 74 L HA 0.525 4.863 4.340 -0.004 0.000 0.279 74 L C 1.571 178.316 176.870 -0.207 0.000 1.014 74 L CA -1.207 53.645 54.840 0.020 0.000 0.814 74 L CB 1.467 43.523 42.059 -0.005 0.000 1.257 74 L HN 0.093 nan 8.230 nan 0.000 0.424 75 L N 2.733 123.528 121.223 -0.713 0.000 2.017 75 L HA -0.006 4.331 4.340 -0.004 0.000 0.208 75 L C 1.127 177.751 176.870 -0.410 0.000 1.073 75 L CA 1.694 55.878 54.840 -1.093 0.000 0.745 75 L CB -0.196 41.193 42.059 -1.116 0.000 0.894 75 L HN 0.484 nan 8.230 nan 0.000 0.432 76 R N 0.101 120.447 120.500 -0.258 0.000 2.296 76 R HA 0.238 4.575 4.340 -0.004 0.000 0.327 76 R C -0.485 175.782 176.300 -0.054 0.000 1.137 76 R CA -0.586 55.443 56.100 -0.119 0.000 1.020 76 R CB -0.133 30.117 30.300 -0.085 0.000 1.110 76 R HN 0.244 nan 8.270 nan 0.000 0.499 77 c N 2.886 121.472 118.600 -0.024 0.000 2.634 77 c HA 0.039 4.606 4.570 -0.004 0.000 0.418 77 c C 1.427 175.546 174.090 0.049 0.000 1.373 77 c CA -0.008 56.350 56.329 0.048 0.000 1.756 77 c CB 0.021 42.587 42.510 0.092 0.000 2.589 77 c HN 0.755 nan 8.230 nan 0.000 0.602 78 K N 1.055 121.482 120.400 0.045 0.000 2.425 78 K HA 0.198 4.515 4.320 -0.004 0.000 0.201 78 K C 0.776 177.353 176.600 -0.039 0.000 1.128 78 K CA 0.420 56.707 56.287 0.001 0.000 1.000 78 K CB 0.236 32.728 32.500 -0.013 0.000 0.961 78 K HN 0.507 nan 8.250 nan 0.000 0.555 79 R N -0.480 120.025 120.500 0.008 0.000 2.930 79 R HA 0.388 4.726 4.340 -0.004 0.000 0.257 79 R C -0.447 175.899 176.300 0.078 0.000 1.107 79 R CA -0.880 55.167 56.100 -0.089 0.000 0.999 79 R CB 0.109 30.381 30.300 -0.047 0.000 1.209 79 R HN -0.146 nan 8.270 nan 0.000 0.486 80 F N -0.006 119.963 119.950 0.030 0.000 2.444 80 F HA 0.335 4.859 4.527 -0.005 0.000 0.331 80 F C 1.644 177.319 175.800 -0.209 0.000 1.167 80 F CA 0.005 57.884 58.000 -0.203 0.000 1.262 80 F CB 0.124 38.931 39.000 -0.323 0.000 1.196 80 F HN 0.520 nan 8.300 nan 0.000 0.583 81 G N 0.644 109.196 108.800 -0.413 0.000 2.476 81 G HA2 0.374 4.331 3.960 -0.004 0.000 0.286 81 G HA3 0.374 4.331 3.960 -0.004 0.000 0.286 81 G C -0.638 174.157 174.900 -0.175 0.000 1.177 81 G CA -0.904 44.109 45.100 -0.144 0.000 0.870 81 G HN 0.629 nan 8.290 nan 0.000 0.528 82 R N 1.506 121.988 120.500 -0.030 0.000 2.347 82 R HA 0.231 4.569 4.340 -0.004 0.000 0.304 82 R C -2.212 174.046 176.300 -0.071 0.000 1.072 82 R CA -1.021 55.054 56.100 -0.042 0.000 0.980 82 R CB 0.465 30.766 30.300 0.002 0.000 0.986 82 R HN 0.216 nan 8.270 nan 0.000 0.448 83 P HA 0.031 nan 4.420 nan 0.000 0.269 83 P C -2.506 174.773 177.300 -0.036 0.000 1.217 83 P CA -0.845 62.206 63.100 -0.083 0.000 0.783 83 P CB 0.301 31.949 31.700 -0.087 0.000 0.898 84 P HA 0.135 nan 4.420 nan 0.000 0.281 84 P C -1.059 176.236 177.300 -0.009 0.000 1.252 84 P CA 0.010 63.115 63.100 0.009 0.000 0.778 84 P CB 0.519 32.269 31.700 0.085 0.000 0.895 85 T N -1.307 113.214 114.554 -0.054 0.000 3.031 85 T HA 0.302 4.649 4.350 -0.004 0.000 0.305 85 T C -0.194 174.466 174.700 -0.066 0.000 0.985 85 T CA -0.608 61.446 62.100 -0.075 0.000 1.008 85 T CB 0.114 68.835 68.868 -0.246 0.000 1.005 85 T HN 0.185 nan 8.240 nan 0.000 0.444 86 T N 4.760 119.277 114.554 -0.062 0.000 2.870 86 T HA 0.430 4.777 4.350 -0.004 0.000 0.300 86 T C 0.078 174.814 174.700 0.060 0.000 0.989 86 T CA -0.355 61.727 62.100 -0.030 0.000 1.139 86 T CB 0.053 68.805 68.868 -0.194 0.000 0.920 86 T HN 0.533 nan 8.240 nan 0.000 0.537 87 L N 2.443 123.697 121.223 0.052 0.000 2.341 87 L HA 0.655 4.992 4.340 -0.004 0.000 0.278 87 L C 0.234 177.158 176.870 0.090 0.000 1.005 87 L CA -1.192 53.676 54.840 0.047 0.000 0.818 87 L CB 1.523 43.520 42.059 -0.105 0.000 1.259 87 L HN 0.666 nan 8.230 nan 0.000 0.418 88 A N 3.543 126.411 122.820 0.081 0.000 2.252 88 A HA 0.590 4.907 4.320 -0.004 0.000 0.309 88 A C -0.380 177.254 177.584 0.083 0.000 1.285 88 A CA -0.417 51.609 52.037 -0.020 0.000 0.900 88 A CB 0.251 18.980 19.000 -0.452 0.000 1.157 88 A HN 0.765 nan 8.150 nan 0.000 0.536 89 E N 1.352 121.698 120.200 0.244 0.000 2.212 89 E HA 0.691 5.039 4.350 -0.004 0.000 0.268 89 E C -1.294 175.539 176.600 0.388 0.000 0.902 89 E CA -0.447 56.017 56.400 0.107 0.000 0.779 89 E CB 2.076 31.751 29.700 -0.041 0.000 1.172 89 E HN 0.643 nan 8.360 nan 0.000 0.409 90 F N -1.709 118.343 119.950 0.170 0.000 2.678 90 F HA 0.639 5.164 4.527 -0.003 0.000 0.308 90 F C -0.947 174.944 175.800 0.152 0.000 1.118 90 F CA -0.968 57.152 58.000 0.201 0.000 0.959 90 F CB 1.563 40.735 39.000 0.287 0.000 1.305 90 F HN 0.132 nan 8.300 nan 0.000 0.443 91 S N 2.715 118.620 115.700 0.341 0.000 2.647 91 S HA 0.739 5.206 4.470 -0.004 0.000 0.300 91 S C -0.969 173.836 174.600 0.341 0.000 1.129 91 S CA -0.671 57.688 58.200 0.265 0.000 1.029 91 S CB 1.187 64.505 63.200 0.196 0.000 1.007 91 S HN 0.631 nan 8.310 nan 0.000 0.484 92 L N 2.782 124.191 121.223 0.310 0.000 2.331 92 L HA 0.573 4.911 4.340 -0.004 0.000 0.275 92 L C 0.238 177.213 176.870 0.175 0.000 1.022 92 L CA -1.027 53.973 54.840 0.267 0.000 0.812 92 L CB 0.535 42.780 42.059 0.310 0.000 1.257 92 L HN 0.666 nan 8.230 nan 0.000 0.435 93 N N 1.766 120.547 118.700 0.135 0.000 2.714 93 N HA -0.165 4.573 4.740 -0.004 0.000 0.253 93 N C -0.707 174.838 175.510 0.060 0.000 1.024 93 N CA 0.531 53.631 53.050 0.083 0.000 0.726 93 N CB -0.636 37.887 38.487 0.060 0.000 0.908 93 N HN 0.613 nan 8.380 nan 0.000 0.542 94 Q N 0.441 120.322 119.800 0.135 0.000 2.465 94 Q HA 0.182 4.520 4.340 -0.004 0.000 0.237 94 Q C 0.028 176.158 176.000 0.216 0.000 1.051 94 Q CA -0.479 55.391 55.803 0.112 0.000 0.874 94 Q CB 0.056 28.976 28.738 0.303 0.000 1.207 94 Q HN 0.325 nan 8.270 nan 0.000 0.508 95 Y N 0.792 121.167 120.300 0.125 0.000 3.389 95 Y HA -0.293 4.255 4.550 -0.004 0.000 0.213 95 Y C 1.297 177.252 175.900 0.091 0.000 1.272 95 Y CA 1.246 59.406 58.100 0.100 0.000 1.444 95 Y CB -1.953 36.569 38.460 0.104 0.000 1.445 95 Y HN 0.910 nan 8.280 nan 0.000 0.583 96 G N -1.646 107.248 108.800 0.156 0.000 2.176 96 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.253 96 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.253 96 G C 0.252 175.188 174.900 0.061 0.000 0.979 96 G CA 0.372 45.532 45.100 0.100 0.000 0.641 96 G HN 0.296 nan 8.290 nan 0.000 0.530 97 K N 0.123 120.565 120.400 0.070 0.000 2.444 97 K HA 0.636 4.954 4.320 -0.004 0.000 0.252 97 K C -1.361 175.156 176.600 -0.138 0.000 0.993 97 K CA -0.816 55.421 56.287 -0.082 0.000 0.847 97 K CB 1.644 34.025 32.500 -0.199 0.000 1.340 97 K HN 0.061 nan 8.250 nan 0.000 0.446 98 D N 0.385 120.629 120.400 -0.260 0.000 2.198 98 D HA 0.422 5.060 4.640 -0.004 0.000 0.247 98 D C -0.956 175.089 176.300 -0.425 0.000 1.010 98 D CA -0.066 53.863 54.000 -0.119 0.000 0.880 98 D CB 0.838 41.698 40.800 0.099 0.000 1.209 98 D HN 0.216 nan 8.370 nan 0.000 0.451 99 Y N 0.728 121.109 120.300 0.136 0.000 2.346 99 Y HA 0.447 4.995 4.550 -0.004 0.000 0.332 99 Y C 0.054 176.018 175.900 0.108 0.000 0.985 99 Y CA -0.993 57.170 58.100 0.106 0.000 1.112 99 Y CB 1.279 39.802 38.460 0.105 0.000 1.170 99 Y HN 0.220 nan 8.280 nan 0.000 0.447 100 I N 0.235 120.894 120.570 0.149 0.000 2.785 100 I HA 0.971 5.139 4.170 -0.004 0.000 0.302 100 I C -1.461 174.749 176.117 0.156 0.000 1.069 100 I CA -0.844 60.503 61.300 0.078 0.000 1.045 100 I CB 2.734 40.423 38.000 -0.518 0.000 1.236 100 I HN 0.634 nan 8.210 nan 0.000 0.429 101 D N 3.157 123.739 120.400 0.304 0.000 2.710 101 D HA 0.556 5.194 4.640 -0.004 0.000 0.276 101 D C -1.466 175.087 176.300 0.422 0.000 1.267 101 D CA -0.613 53.592 54.000 0.342 0.000 0.772 101 D CB 1.508 42.569 40.800 0.434 0.000 1.299 101 D HN 0.631 nan 8.370 nan 0.000 0.421 102 I N 0.317 121.110 120.570 0.372 0.000 2.569 102 I HA 0.583 4.751 4.170 -0.004 0.000 0.296 102 I C -0.732 175.571 176.117 0.310 0.000 1.028 102 I CA -0.821 60.669 61.300 0.316 0.000 1.082 102 I CB 1.984 40.159 38.000 0.291 0.000 1.264 102 I HN 0.443 nan 8.210 nan 0.000 0.429 103 S N 3.596 119.417 115.700 0.201 0.000 2.536 103 S HA 0.445 4.912 4.470 -0.004 0.000 0.287 103 S C -0.309 174.343 174.600 0.087 0.000 1.101 103 S CA -0.616 57.678 58.200 0.156 0.000 0.950 103 S CB 1.225 64.416 63.200 -0.016 0.000 1.056 103 S HN 0.708 nan 8.310 nan 0.000 0.481 104 N N 3.331 122.067 118.700 0.060 0.000 2.204 104 N HA 0.320 5.057 4.740 -0.004 0.000 0.219 104 N C 1.050 176.397 175.510 -0.271 0.000 1.151 104 N CA 0.025 53.026 53.050 -0.081 0.000 0.867 104 N CB 0.184 38.613 38.487 -0.098 0.000 1.043 104 N HN 0.585 nan 8.380 nan 0.000 0.516 105 I N 0.594 121.081 120.570 -0.139 0.000 2.454 105 I HA -0.189 3.979 4.170 -0.004 0.000 0.254 105 I C 1.277 177.295 176.117 -0.165 0.000 1.156 105 I CA 1.152 62.372 61.300 -0.133 0.000 1.433 105 I CB 0.112 38.057 38.000 -0.093 0.000 1.082 105 I HN 0.042 nan 8.210 nan 0.000 0.432 106 K N 1.361 121.654 120.400 -0.178 0.000 2.576 106 K HA 0.350 4.668 4.320 -0.004 0.000 0.209 106 K C 0.403 176.923 176.600 -0.134 0.000 1.049 106 K CA 0.282 56.469 56.287 -0.166 0.000 1.140 106 K CB 0.367 32.738 32.500 -0.215 0.000 0.871 106 K HN 0.351 nan 8.250 nan 0.000 0.479 107 G N 1.429 110.127 108.800 -0.170 0.000 2.698 107 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.225 107 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.225 107 G C -1.241 173.747 174.900 0.147 0.000 1.345 107 G CA -0.748 44.330 45.100 -0.036 0.000 0.871 107 G HN 0.193 nan 8.290 nan 0.000 0.540 108 F N 1.204 121.257 119.950 0.171 0.000 2.561 108 F HA 0.644 5.168 4.527 -0.004 0.000 0.313 108 F C 0.742 176.651 175.800 0.182 0.000 1.126 108 F CA -0.085 58.043 58.000 0.214 0.000 0.918 108 F CB 1.538 40.758 39.000 0.367 0.000 1.199 108 F HN 0.764 nan 8.300 nan 0.000 0.444 109 N N 2.510 121.045 118.700 -0.275 0.000 2.486 109 N HA 0.313 5.051 4.740 -0.004 0.000 0.242 109 N C -1.404 173.967 175.510 -0.231 0.000 1.083 109 N CA -0.144 52.849 53.050 -0.094 0.000 0.844 109 N CB 1.197 39.672 38.487 -0.019 0.000 1.527 109 N HN 0.221 nan 8.380 nan 0.000 0.462 110 V N 2.322 121.915 119.914 -0.536 0.000 2.709 110 V HA 0.501 4.619 4.120 -0.004 0.000 0.308 110 V C -2.466 173.408 176.094 -0.367 0.000 1.062 110 V CA -1.871 60.289 62.300 -0.234 0.000 0.901 110 V CB 2.242 34.038 31.823 -0.045 0.000 1.003 110 V HN 0.097 nan 8.190 nan 0.000 0.425 111 P HA 0.272 nan 4.420 nan 0.000 0.272 111 P C -0.852 176.603 177.300 0.259 0.000 1.223 111 P CA -0.157 63.140 63.100 0.328 0.000 0.784 111 P CB 1.056 33.005 31.700 0.416 0.000 0.923 112 M N 1.593 121.347 119.600 0.257 0.000 2.465 112 M HA 0.438 4.915 4.480 -0.004 0.000 0.284 112 M C -2.241 174.160 176.300 0.168 0.000 1.212 112 M CA -0.732 54.688 55.300 0.201 0.000 0.910 112 M CB 2.737 35.465 32.600 0.215 0.000 1.725 112 M HN 0.220 nan 8.290 nan 0.000 0.477 113 N N 2.252 121.017 118.700 0.110 0.000 2.284 113 N HA 0.666 5.404 4.740 -0.004 0.000 0.300 113 N C -2.262 173.360 175.510 0.186 0.000 1.047 113 N CA -0.440 52.691 53.050 0.136 0.000 0.821 113 N CB 1.672 40.213 38.487 0.091 0.000 1.337 113 N HN 0.592 nan 8.380 nan 0.000 0.482 114 F N 3.114 123.086 119.950 0.036 0.000 2.513 114 F HA 0.565 5.089 4.527 -0.005 0.000 0.358 114 F C -1.246 174.586 175.800 0.053 0.000 1.118 114 F CA -0.853 57.169 58.000 0.036 0.000 1.037 114 F CB 0.442 39.482 39.000 0.067 0.000 1.276 114 F HN 0.368 nan 8.300 nan 0.000 0.446 115 S N 6.855 122.686 115.700 0.218 0.000 2.568 115 S HA 0.664 5.131 4.470 -0.004 0.000 0.293 115 S C -2.864 171.776 174.600 0.066 0.000 1.089 115 S CA -1.331 56.895 58.200 0.045 0.000 0.945 115 S CB 2.863 66.081 63.200 0.030 0.000 1.077 115 S HN 0.412 nan 8.310 nan 0.000 0.485 116 P HA 0.230 nan 4.420 nan 0.000 0.277 116 P C 0.160 177.330 177.300 -0.218 0.000 1.240 116 P CA -0.326 62.637 63.100 -0.228 0.000 0.798 116 P CB 0.661 32.197 31.700 -0.273 0.000 0.979 117 T N -3.105 111.264 114.554 -0.309 0.000 3.054 117 T HA 0.145 4.493 4.350 -0.004 0.000 0.255 117 T C 0.647 175.221 174.700 -0.210 0.000 1.035 117 T CA -0.011 61.963 62.100 -0.210 0.000 0.941 117 T CB -0.694 68.057 68.868 -0.195 0.000 1.026 117 T HN 0.541 nan 8.240 nan 0.000 0.533 118 T N -0.331 114.064 114.554 -0.265 0.000 2.924 118 T HA 0.654 5.001 4.350 -0.004 0.000 0.291 118 T C -0.204 174.388 174.700 -0.180 0.000 1.045 118 T CA -1.179 60.791 62.100 -0.217 0.000 1.015 118 T CB 2.040 70.754 68.868 -0.255 0.000 1.103 118 T HN 0.152 nan 8.240 nan 0.000 0.496 119 R N -0.112 120.308 120.500 -0.133 0.000 2.738 119 R HA 0.489 4.827 4.340 -0.004 0.000 0.268 119 R C 1.421 177.657 176.300 -0.107 0.000 1.062 119 R CA 0.871 56.908 56.100 -0.105 0.000 1.158 119 R CB 0.057 30.309 30.300 -0.080 0.000 1.046 119 R HN 1.146 nan 8.270 nan 0.000 0.493 120 G N -0.691 108.058 108.800 -0.086 0.000 2.336 120 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.194 120 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.194 120 G C -0.205 174.652 174.900 -0.072 0.000 0.999 120 G CA -0.252 44.801 45.100 -0.079 0.000 0.669 120 G HN 0.885 nan 8.290 nan 0.000 0.482 121 c N -0.826 117.728 118.600 -0.077 0.000 3.275 121 c HA 0.914 5.482 4.570 -0.004 0.000 0.340 121 c C -0.175 173.879 174.090 -0.059 0.000 1.366 121 c CA -0.606 55.686 56.329 -0.062 0.000 1.227 121 c CB 1.042 43.513 42.510 -0.065 0.000 1.512 121 c HN 1.200 nan 8.230 nan 0.000 0.461 122 R N 1.543 122.017 120.500 -0.045 0.000 2.700 122 R HA 0.877 5.214 4.340 -0.004 0.000 0.253 122 R C 0.208 176.481 176.300 -0.045 0.000 1.091 122 R CA 0.244 56.321 56.100 -0.038 0.000 1.104 122 R CB -0.139 30.147 30.300 -0.023 0.000 1.202 122 R HN 1.497 nan 8.270 nan 0.000 0.532 123 G N -0.685 108.096 108.800 -0.032 0.000 2.511 123 G HA2 0.563 4.520 3.960 -0.004 0.000 0.316 123 G HA3 0.563 4.520 3.960 -0.004 0.000 0.316 123 G C -0.816 174.084 174.900 -0.001 0.000 1.210 123 G CA -0.498 44.581 45.100 -0.035 0.000 0.969 123 G HN 0.675 nan 8.290 nan 0.000 0.492 124 V N -2.250 117.682 119.914 0.030 0.000 2.864 124 V HA 0.936 5.053 4.120 -0.004 0.000 0.314 124 V C -0.340 175.835 176.094 0.135 0.000 1.073 124 V CA -1.266 61.084 62.300 0.083 0.000 0.956 124 V CB 1.832 33.723 31.823 0.114 0.000 1.023 124 V HN 0.999 nan 8.190 nan 0.000 0.435 125 R N 1.385 121.963 120.500 0.130 0.000 2.643 125 R HA 0.712 5.050 4.340 -0.004 0.000 0.269 125 R C -2.065 174.329 176.300 0.157 0.000 1.037 125 R CA -0.356 55.832 56.100 0.147 0.000 0.894 125 R CB 2.014 32.381 30.300 0.112 0.000 1.238 125 R HN 1.067 nan 8.270 nan 0.000 0.459 126 c N 3.762 122.484 118.600 0.204 0.000 3.078 126 c HA 0.700 5.268 4.570 -0.004 0.000 0.320 126 c C 0.095 174.370 174.090 0.309 0.000 1.039 126 c CA 0.120 56.594 56.329 0.241 0.000 1.386 126 c CB 0.263 42.965 42.510 0.320 0.000 1.836 126 c HN 0.861 nan 8.230 nan 0.000 0.514 127 A N 3.253 126.204 122.820 0.218 0.000 2.538 127 A HA 0.728 5.046 4.320 -0.004 0.000 0.269 127 A C 1.055 178.742 177.584 0.173 0.000 1.231 127 A CA 0.645 52.821 52.037 0.232 0.000 0.948 127 A CB -0.102 18.997 19.000 0.166 0.000 1.110 127 A HN 1.355 nan 8.150 nan 0.000 0.529 128 A N 0.116 122.988 122.820 0.086 0.000 2.386 128 A HA 0.377 4.694 4.320 -0.004 0.000 0.246 128 A C 0.167 177.727 177.584 -0.040 0.000 1.089 128 A CA 0.132 52.165 52.037 -0.006 0.000 0.790 128 A CB 0.034 18.979 19.000 -0.091 0.000 1.042 128 A HN 0.210 nan 8.150 nan 0.000 0.497 129 D N 1.318 121.701 120.400 -0.028 0.000 2.688 129 D HA 0.201 4.839 4.640 -0.004 0.000 0.228 129 D C 0.926 177.170 176.300 -0.093 0.000 1.116 129 D CA 0.057 54.057 54.000 0.000 0.000 1.023 129 D CB -0.688 40.142 40.800 0.049 0.000 1.100 129 D HN 0.422 nan 8.370 nan 0.000 0.487 130 I N 0.613 120.962 120.570 -0.368 0.000 2.286 130 I HA -0.252 3.915 4.170 -0.004 0.000 0.248 130 I C 2.090 178.181 176.117 -0.044 0.000 1.115 130 I CA 0.488 61.553 61.300 -0.393 0.000 1.392 130 I CB 0.162 37.525 38.000 -1.061 0.000 1.065 130 I HN 0.205 nan 8.210 nan 0.000 0.418 131 V N 0.819 120.766 119.914 0.056 0.000 2.358 131 V HA -0.194 3.924 4.120 -0.004 0.000 0.246 131 V C 2.580 178.728 176.094 0.089 0.000 1.047 131 V CA 2.144 64.542 62.300 0.163 0.000 1.035 131 V CB -1.335 30.634 31.823 0.244 0.000 0.658 131 V HN 0.556 nan 8.190 nan 0.000 0.452 132 G N -0.919 107.928 108.800 0.079 0.000 2.422 132 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.218 132 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.218 132 G C 1.386 176.309 174.900 0.038 0.000 1.146 132 G CA 0.420 45.552 45.100 0.054 0.000 0.769 132 G HN 0.496 nan 8.290 nan 0.000 0.547 133 Q N -0.570 119.269 119.800 0.064 0.000 2.360 133 Q HA 0.106 4.443 4.340 -0.004 0.000 0.202 133 Q C 0.895 176.875 176.000 -0.033 0.000 0.915 133 Q CA -0.371 55.481 55.803 0.081 0.000 0.943 133 Q CB -0.303 28.544 28.738 0.181 0.000 1.064 133 Q HN 0.377 nan 8.270 nan 0.000 0.511 134 c N 3.714 122.262 118.600 -0.086 0.000 2.538 134 c HA 0.064 4.631 4.570 -0.004 0.000 0.408 134 c C -1.894 171.914 174.090 -0.469 0.000 1.421 134 c CA -1.036 55.061 56.329 -0.386 0.000 1.642 134 c CB -0.152 42.277 42.510 -0.135 0.000 2.553 134 c HN 0.190 nan 8.230 nan 0.000 0.604 135 P HA 0.132 nan 4.420 nan 0.000 0.266 135 P C 0.361 177.548 177.300 -0.188 0.000 1.195 135 P CA 0.602 63.473 63.100 -0.382 0.000 0.768 135 P CB 0.530 32.041 31.700 -0.316 0.000 0.838 136 A N 4.600 127.361 122.820 -0.099 0.000 1.903 136 A HA -0.293 4.025 4.320 -0.004 0.000 0.219 136 A C 1.768 179.329 177.584 -0.037 0.000 1.191 136 A CA 1.868 53.874 52.037 -0.052 0.000 0.638 136 A CB -1.053 17.935 19.000 -0.021 0.000 0.823 136 A HN 0.565 nan 8.150 nan 0.000 0.451 137 K N -0.740 119.666 120.400 0.010 0.000 2.362 137 K HA 0.075 4.393 4.320 -0.004 0.000 0.200 137 K C 1.354 177.882 176.600 -0.120 0.000 1.046 137 K CA 0.876 57.175 56.287 0.019 0.000 0.952 137 K CB -0.201 32.430 32.500 0.218 0.000 0.753 137 K HN 0.518 nan 8.250 nan 0.000 0.466 138 L N 0.568 121.701 121.223 -0.151 0.000 2.585 138 L HA 0.066 4.403 4.340 -0.004 0.000 0.226 138 L C 0.156 176.965 176.870 -0.101 0.000 1.113 138 L CA -0.028 54.703 54.840 -0.182 0.000 0.876 138 L CB 0.057 42.012 42.059 -0.172 0.000 1.072 138 L HN -0.019 nan 8.230 nan 0.000 0.468 139 K N 1.940 122.287 120.400 -0.088 0.000 2.472 139 K HA 0.214 4.531 4.320 -0.004 0.000 0.280 139 K C 0.233 176.807 176.600 -0.044 0.000 1.028 139 K CA -0.227 56.031 56.287 -0.048 0.000 1.045 139 K CB 0.790 33.262 32.500 -0.045 0.000 0.902 139 K HN 0.045 nan 8.250 nan 0.000 0.478 140 A N 5.597 128.408 122.820 -0.016 0.000 2.269 140 A HA 0.270 4.588 4.320 -0.004 0.000 0.302 140 A C -1.740 175.832 177.584 -0.020 0.000 1.266 140 A CA -1.544 50.479 52.037 -0.023 0.000 0.894 140 A CB 0.445 19.445 19.000 -0.001 0.000 1.147 140 A HN 0.509 nan 8.150 nan 0.000 0.537 141 P HA -0.129 nan 4.420 nan 0.000 0.218 141 P C 1.463 178.751 177.300 -0.021 0.000 1.146 141 P CA 1.805 64.889 63.100 -0.026 0.000 0.813 141 P CB 0.330 32.010 31.700 -0.033 0.000 0.778 142 G N -1.845 106.943 108.800 -0.020 0.000 2.985 142 G HA2 0.389 4.347 3.960 -0.004 0.000 0.209 142 G HA3 0.389 4.347 3.960 -0.004 0.000 0.209 142 G C 0.478 175.372 174.900 -0.011 0.000 1.165 142 G CA 0.396 45.485 45.100 -0.018 0.000 0.776 142 G HN 0.565 nan 8.290 nan 0.000 0.541 143 G N -1.940 106.858 108.800 -0.003 0.000 2.697 143 G HA2 0.541 4.499 3.960 -0.004 0.000 0.684 143 G HA3 0.541 4.499 3.960 -0.004 0.000 0.684 143 G C 0.205 175.126 174.900 0.036 0.000 1.274 143 G CA -0.042 45.063 45.100 0.008 0.000 0.806 143 G HN 2.027 nan 8.290 nan 0.000 0.644 144 G N -1.203 107.640 108.800 0.071 0.000 2.685 144 G HA2 0.301 4.258 3.960 -0.004 0.000 0.387 144 G HA3 0.301 4.258 3.960 -0.004 0.000 0.387 144 G C 0.160 175.156 174.900 0.160 0.000 1.324 144 G CA 0.450 45.636 45.100 0.143 0.000 0.878 144 G HN 2.466 nan 8.290 nan 0.000 0.527 145 c N 1.736 120.493 118.600 0.261 0.000 2.321 145 c HA 0.640 5.208 4.570 -0.004 0.000 0.323 145 c C 0.319 174.599 174.090 0.317 0.000 1.191 145 c CA -1.294 55.194 56.329 0.265 0.000 1.455 145 c CB -0.803 41.912 42.510 0.341 0.000 2.083 145 c HN 0.692 nan 8.230 nan 0.000 0.442 146 N N 3.725 122.522 118.700 0.162 0.000 2.482 146 N HA 0.156 4.894 4.740 -0.004 0.000 0.260 146 N C -0.110 175.496 175.510 0.160 0.000 1.236 146 N CA 0.331 53.437 53.050 0.092 0.000 0.938 146 N CB 0.910 39.370 38.487 -0.045 0.000 1.128 146 N HN 0.770 nan 8.380 nan 0.000 0.448 147 D N -0.620 119.793 120.400 0.021 0.000 2.354 147 D HA 0.152 4.789 4.640 -0.004 0.000 0.247 147 D C 0.559 176.807 176.300 -0.086 0.000 1.138 147 D CA -0.551 53.422 54.000 -0.046 0.000 0.958 147 D CB 0.953 41.657 40.800 -0.159 0.000 1.144 147 D HN 0.401 nan 8.370 nan 0.000 0.458 148 A N 0.996 123.740 122.820 -0.127 0.000 1.969 148 A HA -0.147 4.171 4.320 -0.004 0.000 0.218 148 A C 2.341 179.849 177.584 -0.128 0.000 1.169 148 A CA 1.319 53.142 52.037 -0.358 0.000 0.635 148 A CB -1.021 17.474 19.000 -0.841 0.000 0.810 148 A HN 0.778 nan 8.150 nan 0.000 0.445 149 c N -1.029 117.588 118.600 0.029 0.000 2.432 149 c HA -0.096 4.471 4.570 -0.004 0.000 0.277 149 c C 2.868 176.988 174.090 0.050 0.000 1.249 149 c CA 2.058 58.474 56.329 0.145 0.000 1.725 149 c CB -1.466 41.117 42.510 0.122 0.000 2.028 149 c HN 0.578 nan 8.230 nan 0.000 0.477 150 T N 0.656 115.190 114.554 -0.033 0.000 2.720 150 T HA -0.150 4.197 4.350 -0.004 0.000 0.268 150 T C 1.759 176.378 174.700 -0.136 0.000 1.037 150 T CA 2.085 64.142 62.100 -0.072 0.000 1.144 150 T CB -0.287 68.529 68.868 -0.086 0.000 0.864 150 T HN 0.485 nan 8.240 nan 0.000 0.444 151 V N 0.011 119.773 119.914 -0.254 0.000 2.346 151 V HA 0.003 4.120 4.120 -0.004 0.000 0.244 151 V C 1.832 177.575 176.094 -0.584 0.000 1.037 151 V CA 1.518 63.502 62.300 -0.525 0.000 1.029 151 V CB -0.522 30.762 31.823 -0.898 0.000 0.663 151 V HN 0.421 nan 8.190 nan 0.000 0.454 152 F N -1.231 118.724 119.950 0.007 0.000 2.717 152 F HA 0.298 4.823 4.527 -0.004 0.000 0.295 152 F C 1.122 177.006 175.800 0.139 0.000 1.117 152 F CA -0.421 57.649 58.000 0.118 0.000 1.361 152 F CB -0.068 39.097 39.000 0.276 0.000 1.112 152 F HN 0.002 nan 8.300 nan 0.000 0.594 153 Q N 1.607 121.562 119.800 0.257 0.000 2.452 153 Q HA -0.186 4.151 4.340 -0.004 0.000 0.318 153 Q C 0.169 176.276 176.000 0.178 0.000 1.386 153 Q CA 1.184 57.092 55.803 0.175 0.000 0.872 153 Q CB -2.379 26.419 28.738 0.100 0.000 1.151 153 Q HN 0.529 nan 8.270 nan 0.000 0.417 154 T N -4.977 109.712 114.554 0.224 0.000 2.940 154 T HA 0.555 4.903 4.350 -0.004 0.000 0.288 154 T C 1.262 175.995 174.700 0.055 0.000 1.033 154 T CA -0.141 62.016 62.100 0.094 0.000 1.033 154 T CB 1.874 70.726 68.868 -0.026 0.000 1.079 154 T HN 0.002 nan 8.240 nan 0.000 0.496 155 S N 0.315 116.019 115.700 0.007 0.000 2.382 155 S HA -0.103 4.364 4.470 -0.004 0.000 0.228 155 S C 1.847 176.445 174.600 -0.003 0.000 1.027 155 S CA 1.400 59.607 58.200 0.010 0.000 0.991 155 S CB -0.482 62.716 63.200 -0.003 0.000 0.823 155 S HN 0.899 nan 8.310 nan 0.000 0.469 156 E N 0.543 120.688 120.200 -0.091 0.000 2.072 156 E HA -0.110 4.238 4.350 -0.004 0.000 0.191 156 E C 1.521 178.101 176.600 -0.033 0.000 0.985 156 E CA 1.371 57.691 56.400 -0.132 0.000 0.801 156 E CB -0.265 29.252 29.700 -0.305 0.000 0.750 156 E HN 0.585 nan 8.360 nan 0.000 0.452 157 Y N -0.901 119.456 120.300 0.095 0.000 2.337 157 Y HA -0.036 4.512 4.550 -0.004 0.000 0.293 157 Y C 2.413 178.385 175.900 0.119 0.000 1.123 157 Y CA 0.561 58.739 58.100 0.129 0.000 1.201 157 Y CB -0.528 38.036 38.460 0.174 0.000 1.011 157 Y HN 0.190 nan 8.280 nan 0.000 0.545 158 c N -2.264 116.479 118.600 0.239 0.000 2.594 158 c HA 0.129 4.696 4.570 -0.004 0.000 0.265 158 c C 1.329 175.489 174.090 0.117 0.000 1.351 158 c CA -0.321 56.100 56.329 0.153 0.000 1.744 158 c CB -1.469 41.110 42.510 0.115 0.000 1.890 158 c HN 0.697 nan 8.230 nan 0.000 0.551 159 c N 1.942 120.614 118.600 0.120 0.000 4.365 159 c HA -0.197 4.370 4.570 -0.004 0.000 0.299 159 c C 2.228 176.357 174.090 0.064 0.000 1.409 159 c CA 1.155 57.545 56.329 0.102 0.000 2.007 159 c CB -3.272 39.319 42.510 0.135 0.000 1.264 159 c HN 0.845 nan 8.230 nan 0.000 0.777 160 T N -1.748 112.838 114.554 0.052 0.000 2.720 160 T HA -0.231 4.116 4.350 -0.004 0.000 0.268 160 T C 1.481 176.197 174.700 0.028 0.000 1.037 160 T CA 2.465 64.587 62.100 0.036 0.000 1.144 160 T CB -0.494 68.394 68.868 0.032 0.000 0.864 160 T HN 1.042 nan 8.240 nan 0.000 0.444 161 T N -2.033 112.537 114.554 0.027 0.000 3.148 161 T HA 0.409 4.757 4.350 -0.004 0.000 0.253 161 T C 1.911 176.627 174.700 0.026 0.000 1.134 161 T CA 0.710 62.824 62.100 0.022 0.000 1.051 161 T CB -0.740 68.138 68.868 0.017 0.000 0.959 161 T HN 1.112 nan 8.240 nan 0.000 0.525 162 G N 1.602 110.423 108.800 0.035 0.000 2.168 162 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.263 162 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.263 162 G C 0.042 174.971 174.900 0.048 0.000 0.977 162 G CA 0.344 45.467 45.100 0.038 0.000 0.659 162 G HN 0.642 nan 8.290 nan 0.000 0.533 163 K N 0.596 121.024 120.400 0.048 0.000 2.562 163 K HA 0.525 4.843 4.320 -0.004 0.000 0.206 163 K C 0.195 176.829 176.600 0.057 0.000 1.033 163 K CA -0.115 56.201 56.287 0.049 0.000 1.029 163 K CB 0.678 33.196 32.500 0.030 0.000 1.393 163 K HN 0.591 nan 8.250 nan 0.000 0.539 164 c N -1.799 116.859 118.600 0.097 0.000 2.971 164 c HA 0.953 5.521 4.570 -0.004 0.000 0.310 164 c C 0.518 174.690 174.090 0.137 0.000 1.285 164 c CA -0.727 55.662 56.329 0.100 0.000 1.593 164 c CB 1.029 43.623 42.510 0.141 0.000 2.076 164 c HN 0.698 nan 8.230 nan 0.000 0.472 165 G N 0.139 108.955 108.800 0.027 0.000 3.042 165 G HA2 0.866 4.824 3.960 -0.004 0.000 0.278 165 G HA3 0.866 4.824 3.960 -0.004 0.000 0.278 165 G C -3.089 171.552 174.900 -0.431 0.000 1.371 165 G CA -1.302 43.767 45.100 -0.052 0.000 1.009 165 G HN 0.802 nan 8.290 nan 0.000 0.523 166 P HA 0.274 nan 4.420 nan 0.000 0.272 166 P C -0.166 176.967 177.300 -0.278 0.000 1.230 166 P CA 0.180 62.866 63.100 -0.690 0.000 0.788 166 P CB 1.253 32.770 31.700 -0.303 0.000 0.949 167 T N -3.489 110.979 114.554 -0.144 0.000 2.864 167 T HA 0.249 4.596 4.350 -0.004 0.000 0.289 167 T C 1.035 175.745 174.700 0.017 0.000 1.082 167 T CA -0.653 61.454 62.100 0.012 0.000 1.009 167 T CB 1.617 70.636 68.868 0.253 0.000 1.234 167 T HN 0.424 nan 8.240 nan 0.000 0.526 168 E N -0.551 119.612 120.200 -0.060 0.000 2.085 168 E HA -0.172 4.175 4.350 -0.004 0.000 0.194 168 E C 1.159 177.728 176.600 -0.051 0.000 0.994 168 E CA 1.486 57.807 56.400 -0.132 0.000 0.801 168 E CB -0.239 29.278 29.700 -0.304 0.000 0.743 168 E HN 0.702 nan 8.360 nan 0.000 0.453 169 Y N 0.610 120.983 120.300 0.122 0.000 2.163 169 Y HA -0.180 4.367 4.550 -0.004 0.000 0.288 169 Y C 2.928 179.036 175.900 0.347 0.000 1.136 169 Y CA 1.350 59.553 58.100 0.171 0.000 1.147 169 Y CB -0.898 37.603 38.460 0.068 0.000 0.987 169 Y HN 0.173 nan 8.280 nan 0.000 0.509 170 S N 0.406 116.366 115.700 0.432 0.000 2.382 170 S HA -0.192 4.275 4.470 -0.004 0.000 0.228 170 S C 1.979 176.793 174.600 0.356 0.000 1.027 170 S CA 1.023 59.481 58.200 0.429 0.000 0.991 170 S CB -0.461 62.889 63.200 0.250 0.000 0.823 170 S HN 0.420 nan 8.310 nan 0.000 0.469 171 R N -0.207 120.427 120.500 0.223 0.000 2.152 171 R HA 0.005 4.343 4.340 -0.004 0.000 0.232 171 R C 2.096 178.484 176.300 0.147 0.000 1.117 171 R CA 1.439 57.629 56.100 0.151 0.000 0.981 171 R CB -0.556 29.794 30.300 0.084 0.000 0.870 171 R HN 0.608 nan 8.270 nan 0.000 0.451 172 F N 0.785 120.768 119.950 0.055 0.000 2.075 172 F HA -0.164 4.361 4.527 -0.004 0.000 0.297 172 F C 1.635 177.380 175.800 -0.092 0.000 1.113 172 F CA 1.314 59.273 58.000 -0.067 0.000 1.218 172 F CB -0.459 38.439 39.000 -0.170 0.000 0.984 172 F HN -0.186 nan 8.300 nan 0.000 0.472 173 F N 0.837 120.650 119.950 -0.229 0.000 2.171 173 F HA -0.118 4.407 4.527 -0.004 0.000 0.300 173 F C 2.410 178.084 175.800 -0.210 0.000 1.090 173 F CA 1.758 59.565 58.000 -0.322 0.000 1.293 173 F CB -0.838 38.172 39.000 0.016 0.000 1.013 173 F HN -0.059 nan 8.300 nan 0.000 0.486 174 K N 0.649 121.116 120.400 0.111 0.000 2.097 174 K HA -0.132 4.185 4.320 -0.004 0.000 0.205 174 K C 2.176 178.764 176.600 -0.020 0.000 1.050 174 K CA 1.076 57.404 56.287 0.068 0.000 0.938 174 K CB -0.233 32.336 32.500 0.114 0.000 0.718 174 K HN 0.102 nan 8.250 nan 0.000 0.442 175 R N -0.265 120.191 120.500 -0.074 0.000 2.066 175 R HA -0.038 4.300 4.340 -0.004 0.000 0.232 175 R C 1.836 178.053 176.300 -0.139 0.000 1.131 175 R CA 1.191 57.239 56.100 -0.087 0.000 0.955 175 R CB -0.206 30.050 30.300 -0.074 0.000 0.851 175 R HN 0.138 nan 8.270 nan 0.000 0.432 176 L N 0.004 121.057 121.223 -0.283 0.000 2.093 176 L HA -0.067 4.271 4.340 -0.004 0.000 0.208 176 L C 0.544 177.322 176.870 -0.154 0.000 1.085 176 L CA 1.006 55.675 54.840 -0.283 0.000 0.755 176 L CB -0.240 41.490 42.059 -0.548 0.000 0.904 176 L HN 0.347 nan 8.230 nan 0.000 0.435 177 c N -0.087 118.450 118.600 -0.104 0.000 3.164 177 c HA 0.264 4.831 4.570 -0.004 0.000 0.250 177 c C -1.070 173.029 174.090 0.016 0.000 1.151 177 c CA -0.772 55.553 56.329 -0.007 0.000 1.449 177 c CB 0.916 43.461 42.510 0.059 0.000 1.825 177 c HN 0.139 nan 8.230 nan 0.000 0.478 178 P HA -0.090 nan 4.420 nan 0.000 0.220 178 P C 0.716 178.010 177.300 -0.009 0.000 1.148 178 P CA 1.492 64.591 63.100 -0.001 0.000 0.803 178 P CB 0.172 31.869 31.700 -0.006 0.000 0.782 179 D N -0.915 119.492 120.400 0.012 0.000 2.370 179 D HA 0.261 4.899 4.640 -0.004 0.000 0.230 179 D C 0.430 176.750 176.300 0.034 0.000 1.143 179 D CA 0.280 54.285 54.000 0.010 0.000 0.834 179 D CB 0.127 40.947 40.800 0.034 0.000 0.944 179 D HN 0.102 nan 8.370 nan 0.000 0.504 180 A N 0.006 122.850 122.820 0.040 0.000 2.475 180 A HA 0.539 4.857 4.320 -0.004 0.000 0.301 180 A C -0.745 176.880 177.584 0.069 0.000 1.059 180 A CA -0.681 51.425 52.037 0.115 0.000 0.710 180 A CB 1.029 20.142 19.000 0.189 0.000 1.288 180 A HN -0.051 nan 8.150 nan 0.000 0.408 181 F N 1.706 121.680 119.950 0.039 0.000 2.578 181 F HA 0.163 4.688 4.527 -0.005 0.000 0.381 181 F C 1.834 177.645 175.800 0.018 0.000 1.069 181 F CA 1.374 59.372 58.000 -0.002 0.000 1.231 181 F CB 1.059 40.032 39.000 -0.045 0.000 1.086 181 F HN 0.637 nan 8.300 nan 0.000 0.564 182 S N 2.744 118.569 115.700 0.208 0.000 2.502 182 S HA 0.182 4.650 4.470 -0.004 0.000 0.215 182 S C -0.419 174.382 174.600 0.336 0.000 1.009 182 S CA 0.049 58.401 58.200 0.252 0.000 0.908 182 S CB -0.231 63.171 63.200 0.337 0.000 0.801 182 S HN 0.631 nan 8.310 nan 0.000 0.505 183 Y N -3.071 117.319 120.300 0.150 0.000 2.713 183 Y HA 0.650 5.198 4.550 -0.004 0.000 0.335 183 Y C 0.580 176.576 175.900 0.159 0.000 1.222 183 Y CA -1.568 56.612 58.100 0.133 0.000 1.061 183 Y CB 0.518 39.070 38.460 0.153 0.000 1.314 183 Y HN -0.248 nan 8.280 nan 0.000 0.453 184 V N 1.309 121.279 119.914 0.093 0.000 2.250 184 V HA -0.313 3.804 4.120 -0.004 0.000 0.250 184 V C 1.677 177.683 176.094 -0.148 0.000 1.060 184 V CA 2.655 64.942 62.300 -0.022 0.000 1.030 184 V CB -0.651 31.208 31.823 0.061 0.000 0.643 184 V HN 0.776 nan 8.190 nan 0.000 0.445 185 L N 0.217 121.271 121.223 -0.282 0.000 2.783 185 L HA 0.236 4.574 4.340 -0.004 0.000 0.236 185 L C 0.448 176.948 176.870 -0.617 0.000 1.225 185 L CA -0.337 54.350 54.840 -0.255 0.000 1.026 185 L CB -0.351 41.749 42.059 0.070 0.000 1.314 185 L HN 0.287 nan 8.230 nan 0.000 0.489 186 D N 1.814 121.591 120.400 -1.038 0.000 2.382 186 D HA -0.051 4.587 4.640 -0.004 0.000 0.240 186 D C 0.328 176.461 176.300 -0.278 0.000 1.146 186 D CA 0.006 53.551 54.000 -0.758 0.000 0.897 186 D CB 0.862 41.364 40.800 -0.498 0.000 1.197 186 D HN -0.040 nan 8.370 nan 0.000 0.432 187 K N 3.188 123.484 120.400 -0.173 0.000 2.430 187 K HA 0.082 4.399 4.320 -0.004 0.000 0.280 187 K C -2.230 174.198 176.600 -0.287 0.000 1.063 187 K CA -1.003 55.202 56.287 -0.136 0.000 1.071 187 K CB 0.178 32.632 32.500 -0.077 0.000 0.899 187 K HN 0.206 nan 8.250 nan 0.000 0.473 188 P HA -0.085 nan 4.420 nan 0.000 0.261 188 P C -0.478 176.633 177.300 -0.314 0.000 1.173 188 P CA 0.406 63.362 63.100 -0.240 0.000 0.760 188 P CB 0.539 32.269 31.700 0.050 0.000 0.783 189 T N -1.515 112.731 114.554 -0.513 0.000 3.296 189 T HA 0.157 4.504 4.350 -0.004 0.000 0.285 189 T C 0.270 174.978 174.700 0.013 0.000 1.014 189 T CA -0.410 61.547 62.100 -0.238 0.000 0.920 189 T CB -0.689 68.001 68.868 -0.297 0.000 1.143 189 T HN 0.147 nan 8.240 nan 0.000 0.522 190 T N 2.448 117.091 114.554 0.148 0.000 2.851 190 T HA 0.466 4.814 4.350 -0.004 0.000 0.298 190 T C 0.136 174.939 174.700 0.171 0.000 0.977 190 T CA -0.304 61.946 62.100 0.250 0.000 1.126 190 T CB 1.290 70.347 68.868 0.316 0.000 0.916 190 T HN 0.176 nan 8.240 nan 0.000 0.529 191 V N 3.785 123.782 119.914 0.137 0.000 2.472 191 V HA 0.332 4.450 4.120 -0.004 0.000 0.290 191 V C 0.586 176.717 176.094 0.061 0.000 1.037 191 V CA -0.734 61.609 62.300 0.072 0.000 0.908 191 V CB 1.799 33.625 31.823 0.004 0.000 0.985 191 V HN 0.944 nan 8.190 nan 0.000 0.454 192 T N 4.092 118.657 114.554 0.018 0.000 2.743 192 T HA 0.393 4.741 4.350 -0.004 0.000 0.293 192 T C -0.226 174.385 174.700 -0.148 0.000 0.945 192 T CA -0.142 61.873 62.100 -0.141 0.000 1.030 192 T CB 0.427 69.258 68.868 -0.062 0.000 0.912 192 T HN 0.738 nan 8.240 nan 0.000 0.483 193 c N 5.024 123.502 118.600 -0.205 0.000 2.562 193 c HA 0.604 5.172 4.570 -0.004 0.000 0.332 193 c C -2.238 171.770 174.090 -0.137 0.000 1.201 193 c CA -1.853 54.404 56.329 -0.120 0.000 1.803 193 c CB 1.544 44.039 42.510 -0.026 0.000 2.328 193 c HN 0.593 nan 8.230 nan 0.000 0.500 194 P HA 0.174 nan 4.420 nan 0.000 0.269 194 P C 0.004 177.259 177.300 -0.075 0.000 1.209 194 P CA 0.562 63.608 63.100 -0.090 0.000 0.776 194 P CB 0.334 31.981 31.700 -0.088 0.000 0.876 195 G N 1.197 109.968 108.800 -0.048 0.000 2.414 195 G HA2 0.192 4.150 3.960 -0.004 0.000 0.236 195 G HA3 0.192 4.150 3.960 -0.004 0.000 0.236 195 G C 0.126 175.014 174.900 -0.020 0.000 1.293 195 G CA -0.012 45.079 45.100 -0.015 0.000 0.869 195 G HN 0.554 nan 8.290 nan 0.000 0.556 196 S N -0.277 115.429 115.700 0.009 0.000 3.672 196 S HA -0.187 4.281 4.470 -0.004 0.000 0.319 196 S C 1.013 175.555 174.600 -0.096 0.000 1.151 196 S CA 0.742 58.936 58.200 -0.011 0.000 0.911 196 S CB -1.642 61.549 63.200 -0.016 0.000 0.939 196 S HN 0.903 nan 8.310 nan 0.000 0.524 197 S N 1.850 117.456 115.700 -0.156 0.000 2.624 197 S HA 0.462 4.930 4.470 -0.004 0.000 0.263 197 S C 0.577 174.793 174.600 -0.640 0.000 1.287 197 S CA -0.630 57.324 58.200 -0.410 0.000 0.990 197 S CB 0.440 63.310 63.200 -0.550 0.000 0.950 197 S HN 0.492 nan 8.310 nan 0.000 0.561 198 N N -0.299 117.912 118.700 -0.815 0.000 2.362 198 N HA 0.591 5.329 4.740 -0.004 0.000 0.299 198 N C -1.463 173.356 175.510 -1.151 0.000 1.170 198 N CA -0.311 52.272 53.050 -0.778 0.000 0.825 198 N CB 1.187 39.429 38.487 -0.408 0.000 1.299 198 N HN 0.508 nan 8.380 nan 0.000 0.502 199 Y N -0.570 119.365 120.300 -0.608 0.000 2.677 199 Y HA 0.531 5.079 4.550 -0.003 0.000 0.334 199 Y C 0.002 175.731 175.900 -0.286 0.000 1.154 199 Y CA -1.032 56.785 58.100 -0.471 0.000 1.070 199 Y CB 1.844 39.949 38.460 -0.590 0.000 1.294 199 Y HN 0.258 nan 8.280 nan 0.000 0.475 200 R N 0.792 121.348 120.500 0.093 0.000 2.533 200 R HA 0.755 5.093 4.340 -0.004 0.000 0.288 200 R C -2.508 173.857 176.300 0.109 0.000 1.039 200 R CA -0.583 55.546 56.100 0.048 0.000 0.909 200 R CB 1.723 32.020 30.300 -0.005 0.000 1.195 200 R HN 0.563 nan 8.270 nan 0.000 0.438 201 V N 3.733 123.630 119.914 -0.028 0.000 2.357 201 V HA 0.391 4.509 4.120 -0.004 0.000 0.284 201 V C -0.410 175.470 176.094 -0.358 0.000 1.018 201 V CA -0.445 61.741 62.300 -0.191 0.000 0.841 201 V CB 1.820 33.422 31.823 -0.368 0.000 0.991 201 V HN 0.803 nan 8.190 nan 0.000 0.437 202 T N 5.934 120.319 114.554 -0.283 0.000 2.770 202 T HA 0.586 4.934 4.350 -0.004 0.000 0.283 202 T C -0.491 174.061 174.700 -0.248 0.000 0.988 202 T CA -0.192 61.758 62.100 -0.251 0.000 0.957 202 T CB 0.475 69.300 68.868 -0.072 0.000 0.930 202 T HN 0.239 nan 8.240 nan 0.000 0.443 203 F N 1.092 121.054 119.950 0.019 0.000 2.396 203 F HA 0.324 4.848 4.527 -0.004 0.000 0.343 203 F C 1.269 177.063 175.800 -0.010 0.000 1.104 203 F CA -1.371 56.634 58.000 0.008 0.000 1.161 203 F CB 0.058 39.048 39.000 -0.016 0.000 1.146 203 F HN 0.676 nan 8.300 nan 0.000 0.522 204 c N 3.575 122.299 118.600 0.208 0.000 3.896 204 c HA -0.139 4.428 4.570 -0.004 0.000 0.300 204 c C -0.680 173.463 174.090 0.088 0.000 1.322 204 c CA -0.532 55.873 56.329 0.128 0.000 2.130 204 c CB -2.279 40.255 42.510 0.040 0.000 1.363 204 c HN 0.707 nan 8.230 nan 0.000 0.642 205 P HA -0.105 nan 4.420 nan 0.000 0.220 205 P C 0.723 178.058 177.300 0.058 0.000 1.148 205 P CA 1.838 64.976 63.100 0.063 0.000 0.803 205 P CB -0.004 31.738 31.700 0.070 0.000 0.782 206 T N -0.137 114.461 114.554 0.073 0.000 2.992 206 T HA 0.521 4.868 4.350 -0.004 0.000 0.299 206 T C 0.105 174.838 174.700 0.054 0.000 1.027 206 T CA -0.606 61.532 62.100 0.063 0.000 1.001 206 T CB -0.744 68.168 68.868 0.074 0.000 1.005 206 T HN 0.059 nan 8.240 nan 0.000 0.599 207 A N 0.000 122.843 122.820 0.039 0.000 2.254 207 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 207 A CA 0.000 52.056 52.037 0.031 0.000 0.836 207 A CB 0.000 19.012 19.000 0.020 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486