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 2hpz_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTDILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA 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 0.000 177.186 177.584 -0.664 0.000 1.274 1 A CA 0.000 51.664 52.037 -0.621 0.000 0.836 1 A CB 0.000 18.375 19.000 -1.041 0.000 0.831 2 A N 0.602 123.177 122.820 -0.409 0.000 2.427 2 A HA 0.738 5.062 4.320 0.006 0.000 0.298 2 A C -0.784 176.712 177.584 -0.148 0.000 1.036 2 A CA -0.210 51.651 52.037 -0.293 0.000 0.701 2 A CB 1.428 20.324 19.000 -0.174 0.000 1.250 2 A HN 1.085 nan 8.150 nan 0.000 0.412 3 Q N 2.087 121.855 119.800 -0.052 0.000 2.340 3 Q HA 0.495 4.839 4.340 0.006 0.000 0.259 3 Q C -0.018 175.954 176.000 -0.047 0.000 0.964 3 Q CA -0.383 55.431 55.803 0.018 0.000 0.900 3 Q CB 0.857 29.674 28.738 0.132 0.000 1.228 3 Q HN 0.845 nan 8.270 nan 0.000 0.449 4 T N 1.236 115.760 114.554 -0.051 0.000 2.882 4 T HA 0.246 4.600 4.350 0.006 0.000 0.287 4 T C 0.273 174.961 174.700 -0.021 0.000 1.014 4 T CA -0.158 61.913 62.100 -0.047 0.000 1.049 4 T CB 0.422 69.271 68.868 -0.032 0.000 1.001 4 T HN 0.910 nan 8.240 nan 0.000 0.525 5 N N -0.438 118.258 118.700 -0.007 0.000 2.708 5 N HA -0.156 4.588 4.740 0.006 0.000 0.249 5 N C 0.163 175.681 175.510 0.014 0.000 1.097 5 N CA 0.317 53.374 53.050 0.012 0.000 0.710 5 N CB -1.402 37.092 38.487 0.013 0.000 1.032 5 N HN 1.071 nan 8.380 nan 0.000 0.551 6 A N 0.283 123.110 122.820 0.011 0.000 2.448 6 A HA 0.393 4.717 4.320 0.006 0.000 0.239 6 A C -1.648 175.951 177.584 0.026 0.000 1.080 6 A CA -0.666 51.373 52.037 0.003 0.000 0.779 6 A CB 0.129 19.141 19.000 0.019 0.000 1.026 6 A HN 0.054 nan 8.150 nan 0.000 0.499 7 P HA -0.077 nan 4.420 nan 0.000 0.265 7 P C 1.074 178.369 177.300 -0.007 0.000 1.187 7 P CA -0.090 63.029 63.100 0.031 0.000 0.766 7 P CB 0.246 31.943 31.700 -0.005 0.000 0.820 8 W N 3.037 124.335 121.300 -0.003 0.000 2.342 8 W HA -0.148 4.515 4.660 0.005 0.000 0.297 8 W C 1.302 177.801 176.519 -0.035 0.000 1.213 8 W CA 1.464 58.792 57.345 -0.028 0.000 1.251 8 W CB -2.055 27.371 29.460 -0.056 0.000 1.136 8 W HN 0.403 nan 8.180 nan 0.000 0.526 9 G N 2.213 110.371 108.800 -1.070 0.000 2.418 9 G HA2 -0.229 3.735 3.960 0.006 0.000 0.217 9 G HA3 -0.229 3.735 3.960 0.006 0.000 0.217 9 G C 1.845 176.475 174.900 -0.450 0.000 1.158 9 G CA 1.616 46.054 45.100 -1.102 0.000 0.771 9 G HN 0.309 nan 8.290 nan 0.000 0.545 10 L N 0.596 121.599 121.223 -0.366 0.000 2.017 10 L HA -0.053 4.291 4.340 0.006 0.000 0.208 10 L C 3.441 180.111 176.870 -0.334 0.000 1.073 10 L CA 1.057 55.545 54.840 -0.588 0.000 0.745 10 L CB -0.618 40.949 42.059 -0.821 0.000 0.894 10 L HN 0.306 nan 8.230 nan 0.000 0.432 11 A N 0.330 123.099 122.820 -0.086 0.000 1.908 11 A HA -0.278 4.046 4.320 0.006 0.000 0.218 11 A C 2.367 180.046 177.584 0.159 0.000 1.181 11 A CA 2.059 54.162 52.037 0.109 0.000 0.627 11 A CB -0.534 18.540 19.000 0.124 0.000 0.818 11 A HN 0.286 nan 8.150 nan 0.000 0.445 12 R N 0.675 121.240 120.500 0.108 0.000 2.096 12 R HA -0.082 4.262 4.340 0.006 0.000 0.235 12 R C 1.839 178.232 176.300 0.155 0.000 1.127 12 R CA 1.821 58.014 56.100 0.155 0.000 0.968 12 R CB -0.821 29.597 30.300 0.197 0.000 0.861 12 R HN 0.737 nan 8.270 nan 0.000 0.440 13 I N -1.220 119.407 120.570 0.096 0.000 3.291 13 I HA 0.073 4.247 4.170 0.006 0.000 0.279 13 I C 0.802 177.123 176.117 0.339 0.000 1.294 13 I CA 1.115 62.521 61.300 0.177 0.000 1.428 13 I CB -0.016 38.019 38.000 0.059 0.000 1.070 13 I HN 0.118 nan 8.210 nan 0.000 0.478 14 S N 0.113 116.048 115.700 0.391 0.000 2.601 14 S HA 0.356 4.830 4.470 0.006 0.000 0.244 14 S C 0.405 175.354 174.600 0.581 0.000 1.001 14 S CA -0.050 58.450 58.200 0.500 0.000 0.984 14 S CB -0.462 63.068 63.200 0.550 0.000 0.842 14 S HN 0.543 nan 8.310 nan 0.000 0.474 15 S N 0.115 116.108 115.700 0.489 0.000 2.569 15 S HA 0.520 4.994 4.470 0.006 0.000 0.280 15 S C 0.522 175.111 174.600 -0.018 0.000 1.111 15 S CA -0.121 58.256 58.200 0.295 0.000 0.887 15 S CB 1.247 64.590 63.200 0.239 0.000 1.095 15 S HN 0.300 nan 8.310 nan 0.000 0.476 16 T N -1.088 113.384 114.554 -0.137 0.000 3.113 16 T HA 0.273 4.627 4.350 0.006 0.000 0.256 16 T C 0.475 175.096 174.700 -0.132 0.000 1.131 16 T CA 0.161 62.080 62.100 -0.301 0.000 1.074 16 T CB -0.315 68.408 68.868 -0.242 0.000 0.944 16 T HN 0.519 nan 8.240 nan 0.000 0.516 17 S N 2.269 117.946 115.700 -0.037 0.000 2.548 17 S HA 0.622 5.096 4.470 0.006 0.000 0.286 17 S C -2.858 171.760 174.600 0.031 0.000 1.098 17 S CA -1.341 56.855 58.200 -0.006 0.000 0.930 17 S CB 2.478 65.682 63.200 0.006 0.000 1.070 17 S HN 0.161 nan 8.310 nan 0.000 0.480 18 P HA 0.374 nan 4.420 nan 0.000 0.274 18 P C 0.713 178.025 177.300 0.019 0.000 1.256 18 P CA 0.267 63.380 63.100 0.022 0.000 0.795 18 P CB 0.335 32.021 31.700 -0.022 0.000 1.038 19 G N -1.117 107.683 108.800 -0.000 0.000 2.175 19 G HA2 -0.187 3.776 3.960 0.006 0.000 0.244 19 G HA3 -0.187 3.776 3.960 0.006 0.000 0.244 19 G C 0.333 175.260 174.900 0.045 0.000 0.982 19 G CA 0.398 45.496 45.100 -0.003 0.000 0.641 19 G HN 0.926 nan 8.290 nan 0.000 0.527 20 T N -1.554 113.052 114.554 0.087 0.000 2.847 20 T HA 0.679 5.033 4.350 0.006 0.000 0.279 20 T C 1.279 176.045 174.700 0.110 0.000 0.984 20 T CA 0.782 62.950 62.100 0.113 0.000 0.988 20 T CB 1.765 70.735 68.868 0.169 0.000 1.040 20 T HN 1.196 nan 8.240 nan 0.000 0.528 21 S N -1.358 114.396 115.700 0.090 0.000 2.733 21 S HA 0.258 4.731 4.470 0.006 0.000 0.247 21 S C 0.265 174.880 174.600 0.023 0.000 1.043 21 S CA -0.563 57.677 58.200 0.067 0.000 1.066 21 S CB -0.012 63.221 63.200 0.054 0.000 1.045 21 S HN 0.760 nan 8.310 nan 0.000 0.586 22 T N 2.897 117.437 114.554 -0.023 0.000 2.794 22 T HA 0.428 4.782 4.350 0.006 0.000 0.280 22 T C -1.549 173.019 174.700 -0.219 0.000 0.987 22 T CA -0.271 61.702 62.100 -0.212 0.000 0.993 22 T CB 0.914 69.497 68.868 -0.475 0.000 0.939 22 T HN 0.301 nan 8.240 nan 0.000 0.449 23 Y N 4.078 124.202 120.300 -0.293 0.000 2.404 23 Y HA 0.446 5.001 4.550 0.008 0.000 0.344 23 Y C -1.421 174.378 175.900 -0.169 0.000 0.970 23 Y CA -2.196 55.812 58.100 -0.153 0.000 1.180 23 Y CB -0.104 38.306 38.460 -0.083 0.000 1.138 23 Y HN 0.551 nan 8.280 nan 0.000 0.510 24 Y N 7.432 127.698 120.300 -0.056 0.000 2.330 24 Y HA 0.473 5.024 4.550 0.002 0.000 0.336 24 Y C -0.753 174.670 175.900 -0.796 0.000 1.036 24 Y CA -0.605 57.281 58.100 -0.355 0.000 1.125 24 Y CB 0.788 39.243 38.460 -0.008 0.000 1.194 24 Y HN 0.549 nan 8.280 nan 0.000 0.469 25 Y N -1.012 118.580 120.300 -1.179 0.000 2.592 25 Y HA 0.463 5.019 4.550 0.011 0.000 0.334 25 Y C -1.554 173.872 175.900 -0.790 0.000 1.136 25 Y CA -2.090 55.366 58.100 -1.073 0.000 1.042 25 Y CB 0.919 38.766 38.460 -1.023 0.000 1.325 25 Y HN 0.538 nan 8.280 nan 0.000 0.457 26 D N 2.258 122.625 120.400 -0.055 0.000 2.389 26 D HA 0.089 4.733 4.640 0.006 0.000 0.247 26 D C 0.947 177.319 176.300 0.121 0.000 1.128 26 D CA -0.040 54.040 54.000 0.133 0.000 0.884 26 D CB 1.148 42.097 40.800 0.248 0.000 1.194 26 D HN 0.615 nan 8.370 nan 0.000 0.441 27 E N 2.029 122.222 120.200 -0.012 0.000 2.267 27 E HA -0.229 4.125 4.350 0.006 0.000 0.197 27 E C 1.815 178.474 176.600 0.099 0.000 0.998 27 E CA 0.880 57.292 56.400 0.019 0.000 0.830 27 E CB -0.668 29.016 29.700 -0.028 0.000 0.751 27 E HN 0.548 nan 8.360 nan 0.000 0.491 28 S N 1.675 117.419 115.700 0.074 0.000 2.383 28 S HA -0.036 4.438 4.470 0.006 0.000 0.229 28 S C 1.669 176.320 174.600 0.084 0.000 1.030 28 S CA 1.242 59.466 58.200 0.040 0.000 1.002 28 S CB -0.545 62.638 63.200 -0.029 0.000 0.829 28 S HN 0.577 nan 8.310 nan 0.000 0.467 29 A N 0.526 123.463 122.820 0.194 0.000 2.783 29 A HA 0.103 4.426 4.320 0.006 0.000 0.292 29 A C 1.652 179.333 177.584 0.162 0.000 1.495 29 A CA 1.127 53.319 52.037 0.258 0.000 0.787 29 A CB -2.348 16.770 19.000 0.196 0.000 1.017 29 A HN 2.340 nan 8.150 nan 0.000 0.516 30 G N -2.127 106.743 108.800 0.117 0.000 2.148 30 G HA2 -0.287 3.677 3.960 0.006 0.000 0.254 30 G HA3 -0.287 3.677 3.960 0.006 0.000 0.254 30 G C 0.080 174.990 174.900 0.017 0.000 0.981 30 G CA 1.275 46.413 45.100 0.064 0.000 0.670 30 G HN 1.915 nan 8.290 nan 0.000 0.528 31 Q N -0.332 119.476 119.800 0.012 0.000 2.300 31 Q HA 0.409 4.753 4.340 0.006 0.000 0.280 31 Q C 1.589 177.582 176.000 -0.011 0.000 1.033 31 Q CA 1.472 57.273 55.803 -0.002 0.000 0.903 31 Q CB 0.029 28.769 28.738 0.004 0.000 1.195 31 Q HN 1.606 nan 8.270 nan 0.000 0.386 32 G N 2.307 111.098 108.800 -0.014 0.000 2.195 32 G HA2 -0.289 3.675 3.960 0.006 0.000 0.246 32 G HA3 -0.289 3.675 3.960 0.006 0.000 0.246 32 G C 0.011 174.910 174.900 -0.002 0.000 0.984 32 G CA 0.259 45.355 45.100 -0.008 0.000 0.633 32 G HN 0.953 nan 8.290 nan 0.000 0.525 33 S N -1.126 114.568 115.700 -0.009 0.000 2.713 33 S HA 0.784 5.258 4.470 0.006 0.000 0.283 33 S C -0.045 174.540 174.600 -0.025 0.000 1.161 33 S CA -0.135 58.066 58.200 0.001 0.000 0.999 33 S CB 2.579 65.784 63.200 0.007 0.000 1.039 33 S HN 0.966 nan 8.310 nan 0.000 0.548 34 c N 1.281 119.884 118.600 0.004 0.000 2.609 34 c HA 0.765 5.339 4.570 0.006 0.000 0.313 34 c C -0.698 173.388 174.090 -0.007 0.000 1.175 34 c CA -0.604 55.691 56.329 -0.058 0.000 1.434 34 c CB 1.131 43.709 42.510 0.113 0.000 2.005 34 c HN 0.772 nan 8.230 nan 0.000 0.471 35 V N 2.918 122.757 119.914 -0.126 0.000 2.483 35 V HA 0.365 4.489 4.120 0.006 0.000 0.297 35 V C -1.155 174.924 176.094 -0.025 0.000 1.027 35 V CA -0.565 61.735 62.300 -0.000 0.000 0.855 35 V CB 1.183 32.990 31.823 -0.025 0.000 0.995 35 V HN 0.789 nan 8.190 nan 0.000 0.424 36 Y N 3.227 123.602 120.300 0.125 0.000 2.336 36 Y HA 0.472 5.026 4.550 0.007 0.000 0.335 36 Y C 0.317 176.274 175.900 0.094 0.000 1.046 36 Y CA -0.363 57.838 58.100 0.168 0.000 1.198 36 Y CB 1.591 40.163 38.460 0.185 0.000 1.182 36 Y HN 0.379 nan 8.280 nan 0.000 0.502 37 V N 6.464 126.493 119.914 0.191 0.000 2.328 37 V HA 0.300 4.423 4.120 0.006 0.000 0.278 37 V C -0.104 176.082 176.094 0.153 0.000 1.021 37 V CA -0.750 61.622 62.300 0.120 0.000 0.838 37 V CB 0.691 32.529 31.823 0.026 0.000 0.999 37 V HN 0.576 nan 8.190 nan 0.000 0.447 38 I N 5.330 125.994 120.570 0.157 0.000 2.307 38 I HA 0.510 4.683 4.170 0.006 0.000 0.287 38 I C 0.113 176.311 176.117 0.135 0.000 1.054 38 I CA 0.419 61.815 61.300 0.159 0.000 1.218 38 I CB 0.657 38.745 38.000 0.147 0.000 1.398 38 I HN 0.670 nan 8.210 nan 0.000 0.475 39 D N 2.301 122.780 120.400 0.132 0.000 4.052 39 D HA 0.041 4.685 4.640 0.006 0.000 0.347 39 D C 0.743 177.103 176.300 0.100 0.000 1.574 39 D CA 0.060 54.139 54.000 0.133 0.000 0.972 39 D CB 1.122 42.017 40.800 0.159 0.000 1.472 39 D HN 0.366 nan 8.370 nan 0.000 0.623 40 T N -0.829 113.772 114.554 0.078 0.000 3.148 40 T HA 0.488 4.842 4.350 0.006 0.000 0.253 40 T C 1.006 175.706 174.700 0.001 0.000 1.134 40 T CA 1.113 63.217 62.100 0.007 0.000 1.051 40 T CB -0.061 68.788 68.868 -0.031 0.000 0.959 40 T HN 0.858 nan 8.240 nan 0.000 0.525 41 G N 0.644 109.459 108.800 0.024 0.000 2.434 41 G HA2 0.150 4.114 3.960 0.006 0.000 0.671 41 G HA3 0.150 4.114 3.960 0.006 0.000 0.671 41 G C -1.367 173.517 174.900 -0.028 0.000 1.280 41 G CA -0.699 44.403 45.100 0.005 0.000 0.975 41 G HN 0.544 nan 8.290 nan 0.000 0.510 42 I N -0.045 120.496 120.570 -0.049 0.000 2.569 42 I HA 0.338 4.512 4.170 0.006 0.000 0.290 42 I C 0.169 176.262 176.117 -0.039 0.000 1.088 42 I CA -0.628 60.619 61.300 -0.088 0.000 1.047 42 I CB 2.296 40.153 38.000 -0.239 0.000 1.237 42 I HN 0.690 nan 8.210 nan 0.000 0.421 43 E N 5.048 125.275 120.200 0.046 0.000 1.795 43 E HA 0.190 4.543 4.350 0.006 0.000 0.261 43 E C 1.017 177.734 176.600 0.195 0.000 1.238 43 E CA -0.033 56.435 56.400 0.113 0.000 1.001 43 E CB 0.733 30.523 29.700 0.150 0.000 1.065 43 E HN 0.799 nan 8.360 nan 0.000 0.418 44 A N 3.072 125.933 122.820 0.068 0.000 2.070 44 A HA -0.180 4.144 4.320 0.006 0.000 0.220 44 A C 2.105 179.798 177.584 0.183 0.000 1.159 44 A CA 1.578 53.644 52.037 0.048 0.000 0.656 44 A CB -0.295 18.695 19.000 -0.016 0.000 0.800 44 A HN 0.634 nan 8.150 nan 0.000 0.453 45 S N -1.274 114.524 115.700 0.164 0.000 2.561 45 S HA -0.042 4.432 4.470 0.006 0.000 0.225 45 S C 0.651 175.358 174.600 0.177 0.000 0.977 45 S CA 0.088 58.370 58.200 0.137 0.000 0.926 45 S CB -0.776 62.467 63.200 0.072 0.000 0.769 45 S HN 0.690 nan 8.310 nan 0.000 0.533 46 H N 3.232 122.408 119.070 0.177 0.000 3.070 46 H HA 0.139 4.699 4.556 0.006 0.000 0.313 46 H C -1.652 173.687 175.328 0.019 0.000 0.997 46 H CA -1.121 54.974 56.048 0.079 0.000 1.438 46 H CB 0.783 30.558 29.762 0.022 0.000 1.455 46 H HN 0.072 nan 8.280 nan 0.000 0.575 47 P HA -0.204 nan 4.420 nan 0.000 0.218 47 P C 1.012 178.370 177.300 0.096 0.000 1.146 47 P CA 1.130 64.290 63.100 0.100 0.000 0.813 47 P CB 0.286 32.005 31.700 0.032 0.000 0.778 48 E N -1.732 118.544 120.200 0.127 0.000 2.333 48 E HA -0.102 4.252 4.350 0.006 0.000 0.198 48 E C 1.308 177.720 176.600 -0.313 0.000 1.007 48 E CA 0.902 57.182 56.400 -0.201 0.000 0.845 48 E CB -0.396 29.027 29.700 -0.461 0.000 0.766 48 E HN 0.376 nan 8.360 nan 0.000 0.507 49 F N 0.530 120.494 119.950 0.024 0.000 2.754 49 F HA 0.102 4.633 4.527 0.007 0.000 0.297 49 F C 0.809 176.598 175.800 -0.019 0.000 1.122 49 F CA 0.148 58.134 58.000 -0.024 0.000 1.400 49 F CB 0.022 39.005 39.000 -0.028 0.000 1.117 49 F HN -0.088 nan 8.300 nan 0.000 0.587 50 E N -0.409 119.874 120.200 0.138 0.000 2.586 50 E HA -0.264 4.090 4.350 0.006 0.000 0.259 50 E C 1.437 178.081 176.600 0.072 0.000 1.107 50 E CA 0.290 56.736 56.400 0.077 0.000 0.754 50 E CB -1.821 27.904 29.700 0.041 0.000 1.335 50 E HN 0.593 nan 8.360 nan 0.000 0.411 51 G N -0.100 108.758 108.800 0.096 0.000 2.162 51 G HA2 -0.411 3.553 3.960 0.006 0.000 0.260 51 G HA3 -0.411 3.553 3.960 0.006 0.000 0.260 51 G C 0.668 175.582 174.900 0.023 0.000 0.976 51 G CA 0.628 45.762 45.100 0.058 0.000 0.655 51 G HN 0.388 nan 8.290 nan 0.000 0.533 52 R N 0.106 120.620 120.500 0.024 0.000 2.317 52 R HA 0.514 4.858 4.340 0.006 0.000 0.208 52 R C 1.168 177.371 176.300 -0.162 0.000 0.914 52 R CA 0.718 56.784 56.100 -0.056 0.000 1.060 52 R CB 0.397 30.675 30.300 -0.038 0.000 1.015 52 R HN 0.554 nan 8.270 nan 0.000 0.498 53 A N 1.147 123.874 122.820 -0.154 0.000 2.337 53 A HA 0.512 4.836 4.320 0.006 0.000 0.329 53 A C -0.840 176.648 177.584 -0.160 0.000 1.146 53 A CA -0.559 51.298 52.037 -0.300 0.000 0.800 53 A CB 1.071 19.707 19.000 -0.606 0.000 1.220 53 A HN 0.111 nan 8.150 nan 0.000 0.472 54 Q N 1.722 121.453 119.800 -0.115 0.000 2.340 54 Q HA 0.422 4.766 4.340 0.006 0.000 0.276 54 Q C -1.289 174.741 176.000 0.049 0.000 1.048 54 Q CA -0.996 54.816 55.803 0.015 0.000 0.832 54 Q CB 2.079 30.895 28.738 0.131 0.000 1.373 54 Q HN 0.652 nan 8.270 nan 0.000 0.409 55 M N 2.245 121.862 119.600 0.028 0.000 2.185 55 M HA 0.102 4.585 4.480 0.006 0.000 0.357 55 M C 0.753 177.084 176.300 0.052 0.000 1.260 55 M CA 0.026 55.346 55.300 0.034 0.000 1.124 55 M CB 0.984 33.586 32.600 0.004 0.000 1.600 55 M HN 0.788 nan 8.290 nan 0.000 0.467 56 V N 0.456 120.412 119.914 0.070 0.000 3.635 56 V HA 0.415 4.539 4.120 0.006 0.000 0.266 56 V C 0.190 176.259 176.094 -0.043 0.000 1.316 56 V CA 0.265 62.605 62.300 0.067 0.000 1.060 56 V CB 0.239 32.144 31.823 0.137 0.000 0.820 56 V HN 0.800 nan 8.190 nan 0.000 0.447 57 K N 0.024 120.330 120.400 -0.158 0.000 2.557 57 K HA 0.642 4.966 4.320 0.006 0.000 0.261 57 K C -1.098 175.297 176.600 -0.341 0.000 0.932 57 K CA 0.356 56.370 56.287 -0.455 0.000 0.829 57 K CB 2.124 33.983 32.500 -1.069 0.000 1.358 57 K HN 0.219 nan 8.250 nan 0.000 0.430 58 T N 2.526 116.827 114.554 -0.422 0.000 2.900 58 T HA 0.487 4.841 4.350 0.006 0.000 0.295 58 T C -0.819 173.555 174.700 -0.542 0.000 1.044 58 T CA -0.294 61.639 62.100 -0.277 0.000 0.995 58 T CB 0.539 69.358 68.868 -0.082 0.000 1.072 58 T HN 0.503 nan 8.240 nan 0.000 0.473 59 Y N 2.030 122.208 120.300 -0.203 0.000 2.555 59 Y HA 0.414 4.968 4.550 0.006 0.000 0.259 59 Y C -0.239 175.155 175.900 -0.844 0.000 1.179 59 Y CA -0.455 57.347 58.100 -0.496 0.000 1.230 59 Y CB 0.339 38.466 38.460 -0.554 0.000 1.146 59 Y HN 0.554 nan 8.280 nan 0.000 0.526 60 Y N -3.709 116.513 120.300 -0.131 0.000 2.914 60 Y HA 0.218 4.771 4.550 0.006 0.000 0.315 60 Y C 0.629 176.362 175.900 -0.278 0.000 1.345 60 Y CA -1.690 56.243 58.100 -0.277 0.000 1.121 60 Y CB 0.025 38.403 38.460 -0.136 0.000 1.363 60 Y HN -0.178 nan 8.280 nan 0.000 0.566 61 Y N -0.036 120.365 120.300 0.168 0.000 2.293 61 Y HA -0.042 4.512 4.550 0.006 0.000 0.291 61 Y C 1.170 177.095 175.900 0.041 0.000 1.137 61 Y CA 0.871 59.013 58.100 0.069 0.000 1.202 61 Y CB -0.123 38.372 38.460 0.059 0.000 0.990 61 Y HN 0.354 nan 8.280 nan 0.000 0.537 62 S N -1.351 114.470 115.700 0.202 0.000 2.667 62 S HA 0.383 4.857 4.470 0.006 0.000 0.292 62 S C 0.594 175.237 174.600 0.071 0.000 1.126 62 S CA -0.246 58.018 58.200 0.106 0.000 0.881 62 S CB 1.612 64.867 63.200 0.092 0.000 1.132 62 S HN 0.131 nan 8.310 nan 0.000 0.492 63 S N -0.197 115.523 115.700 0.033 0.000 2.556 63 S HA 0.267 4.741 4.470 0.006 0.000 0.216 63 S C 0.553 175.162 174.600 0.015 0.000 0.970 63 S CA -0.620 57.590 58.200 0.016 0.000 0.912 63 S CB -0.387 62.808 63.200 -0.009 0.000 0.790 63 S HN 0.669 nan 8.310 nan 0.000 0.504 64 R N 2.120 122.631 120.500 0.017 0.000 2.590 64 R HA 0.170 4.513 4.340 0.006 0.000 0.274 64 R C -0.741 175.551 176.300 -0.014 0.000 1.061 64 R CA -0.138 55.964 56.100 0.003 0.000 1.081 64 R CB 0.201 30.505 30.300 0.006 0.000 0.984 64 R HN 0.218 nan 8.270 nan 0.000 0.448 65 D N 1.857 122.237 120.400 -0.033 0.000 2.374 65 D HA 0.082 4.726 4.640 0.006 0.000 0.240 65 D C 0.733 176.980 176.300 -0.089 0.000 1.229 65 D CA -0.037 53.922 54.000 -0.068 0.000 0.895 65 D CB 0.867 41.613 40.800 -0.089 0.000 1.046 65 D HN 0.667 nan 8.370 nan 0.000 0.498 66 G N 3.576 112.328 108.800 -0.080 0.000 3.141 66 G HA2 -0.142 3.822 3.960 0.006 0.000 0.218 66 G HA3 -0.142 3.822 3.960 0.006 0.000 0.218 66 G C 1.091 175.937 174.900 -0.090 0.000 1.170 66 G CA -0.247 44.810 45.100 -0.071 0.000 0.769 66 G HN 0.498 nan 8.290 nan 0.000 0.546 67 N N -0.044 118.571 118.700 -0.142 0.000 2.646 67 N HA 0.153 4.897 4.740 0.006 0.000 0.214 67 N C 1.718 177.016 175.510 -0.352 0.000 1.042 67 N CA 1.615 54.582 53.050 -0.139 0.000 0.925 67 N CB 0.547 38.974 38.487 -0.099 0.000 1.383 67 N HN 0.294 nan 8.380 nan 0.000 0.439 68 G N 0.392 108.836 108.800 -0.594 0.000 2.352 68 G HA2 -0.231 3.733 3.960 0.006 0.000 0.204 68 G HA3 -0.231 3.733 3.960 0.006 0.000 0.204 68 G C 0.932 175.260 174.900 -0.952 0.000 1.004 68 G CA 0.449 44.701 45.100 -1.414 0.000 0.648 68 G HN 0.542 nan 8.290 nan 0.000 0.491 69 H N 1.365 120.154 119.070 -0.468 0.000 2.319 69 H HA -0.102 4.458 4.556 0.007 0.000 0.299 69 H C 2.707 178.015 175.328 -0.034 0.000 1.092 69 H CA 2.815 58.804 56.048 -0.097 0.000 1.302 69 H CB -0.546 29.199 29.762 -0.028 0.000 1.373 69 H HN 0.449 nan 8.280 nan 0.000 0.497 70 G N -0.694 108.127 108.800 0.035 0.000 2.402 70 G HA2 -0.226 3.737 3.960 0.006 0.000 0.216 70 G HA3 -0.226 3.737 3.960 0.006 0.000 0.216 70 G C 1.792 176.678 174.900 -0.024 0.000 1.162 70 G CA 1.161 46.272 45.100 0.018 0.000 0.777 70 G HN 0.413 nan 8.290 nan 0.000 0.539 71 T N -0.276 114.244 114.554 -0.058 0.000 2.788 71 T HA -0.114 4.240 4.350 0.006 0.000 0.268 71 T C 2.006 176.760 174.700 0.089 0.000 1.044 71 T CA 1.200 63.320 62.100 0.032 0.000 1.139 71 T CB -0.348 68.509 68.868 -0.018 0.000 0.867 71 T HN 0.388 nan 8.240 nan 0.000 0.454 72 H N 0.227 119.274 119.070 -0.038 0.000 2.326 72 H HA -0.076 4.485 4.556 0.007 0.000 0.301 72 H C 2.396 177.701 175.328 -0.039 0.000 1.081 72 H CA 1.592 57.657 56.048 0.029 0.000 1.334 72 H CB -0.441 29.413 29.762 0.154 0.000 1.385 72 H HN 0.344 nan 8.280 nan 0.000 0.504 73 C N 0.948 120.275 119.300 0.045 0.000 2.432 73 C HA -0.083 4.381 4.460 0.006 0.000 0.277 73 C C 3.235 178.207 174.990 -0.029 0.000 1.249 73 C CA 1.008 60.014 59.018 -0.020 0.000 1.725 73 C CB -1.252 26.451 27.740 -0.062 0.000 2.028 73 C HN 0.698 nan 8.230 nan 0.000 0.477 74 A N 0.871 123.691 122.820 0.000 0.000 1.908 74 A HA -0.009 4.315 4.320 0.006 0.000 0.218 74 A C 2.406 180.086 177.584 0.159 0.000 1.181 74 A CA 2.213 54.254 52.037 0.007 0.000 0.627 74 A CB -1.293 17.627 19.000 -0.133 0.000 0.818 74 A HN 0.576 nan 8.150 nan 0.000 0.445 75 G N -1.278 107.633 108.800 0.185 0.000 2.440 75 G HA2 -0.176 3.788 3.960 0.006 0.000 0.218 75 G HA3 -0.176 3.788 3.960 0.006 0.000 0.218 75 G C 1.548 176.395 174.900 -0.088 0.000 1.154 75 G CA 1.654 46.772 45.100 0.030 0.000 0.767 75 G HN 0.446 nan 8.290 nan 0.000 0.552 76 T N 0.622 115.067 114.554 -0.182 0.000 2.904 76 T HA -0.038 4.316 4.350 0.006 0.000 0.267 76 T C 2.565 177.106 174.700 -0.265 0.000 1.059 76 T CA 0.966 62.885 62.100 -0.302 0.000 1.137 76 T CB -0.080 68.549 68.868 -0.398 0.000 0.879 76 T HN 0.081 nan 8.240 nan 0.000 0.467 77 V N 0.731 120.557 119.914 -0.147 0.000 2.261 77 V HA 0.033 4.157 4.120 0.006 0.000 0.246 77 V C 2.270 178.315 176.094 -0.082 0.000 1.047 77 V CA 2.006 64.244 62.300 -0.103 0.000 1.015 77 V CB -0.603 31.184 31.823 -0.059 0.000 0.642 77 V HN 0.607 nan 8.190 nan 0.000 0.446 78 G N -0.699 108.086 108.800 -0.026 0.000 4.750 78 G HA2 0.190 4.154 3.960 0.006 0.000 0.266 78 G HA3 0.190 4.154 3.960 0.006 0.000 0.266 78 G C 0.239 175.175 174.900 0.059 0.000 1.000 78 G CA 0.580 45.680 45.100 -0.001 0.000 0.776 78 G HN 0.540 nan 8.290 nan 0.000 0.357 79 S N -0.400 115.320 115.700 0.032 0.000 2.593 79 S HA 0.315 4.789 4.470 0.006 0.000 0.269 79 S C 1.471 175.983 174.600 -0.146 0.000 1.334 79 S CA -0.185 57.952 58.200 -0.104 0.000 1.015 79 S CB 2.145 65.171 63.200 -0.289 0.000 0.912 79 S HN 0.316 nan 8.310 nan 0.000 0.541 80 R N 0.643 121.041 120.500 -0.170 0.000 2.082 80 R HA -0.125 4.219 4.340 0.006 0.000 0.234 80 R C 1.840 177.979 176.300 -0.268 0.000 1.136 80 R CA 2.278 58.275 56.100 -0.172 0.000 0.935 80 R CB -1.106 29.111 30.300 -0.137 0.000 0.842 80 R HN 0.846 nan 8.270 nan 0.000 0.430 81 T N -0.728 113.557 114.554 -0.449 0.000 2.976 81 T HA -0.020 4.334 4.350 0.006 0.000 0.257 81 T C 0.726 174.939 174.700 -0.812 0.000 1.051 81 T CA 0.965 62.631 62.100 -0.723 0.000 1.141 81 T CB -0.035 68.173 68.868 -1.100 0.000 0.881 81 T HN 0.339 nan 8.240 nan 0.000 0.461 82 Y N 0.963 121.136 120.300 -0.211 0.000 2.467 82 Y HA 0.522 5.077 4.550 0.008 0.000 0.250 82 Y C 1.368 177.088 175.900 -0.301 0.000 1.155 82 Y CA -1.245 56.703 58.100 -0.253 0.000 1.249 82 Y CB 0.109 38.400 38.460 -0.282 0.000 1.146 82 Y HN 0.111 nan 8.280 nan 0.000 0.524 83 G N -0.447 108.233 108.800 -0.201 0.000 2.410 83 G HA2 0.415 4.378 3.960 0.006 0.000 0.330 83 G HA3 0.415 4.378 3.960 0.006 0.000 0.330 83 G C 0.534 175.276 174.900 -0.263 0.000 1.142 83 G CA -0.381 44.592 45.100 -0.211 0.000 0.902 83 G HN 0.009 nan 8.290 nan 0.000 0.491 84 V N 1.396 121.150 119.914 -0.267 0.000 2.323 84 V HA 0.095 4.219 4.120 0.006 0.000 0.244 84 V C 1.901 177.926 176.094 -0.116 0.000 1.041 84 V CA 1.999 64.157 62.300 -0.236 0.000 1.025 84 V CB -0.363 31.338 31.823 -0.203 0.000 0.656 84 V HN 0.817 nan 8.190 nan 0.000 0.451 85 A N -0.260 122.516 122.820 -0.074 0.000 2.654 85 A HA 0.403 4.727 4.320 0.006 0.000 0.345 85 A C 0.858 178.423 177.584 -0.032 0.000 1.368 85 A CA -0.443 51.600 52.037 0.009 0.000 0.895 85 A CB 0.156 19.193 19.000 0.061 0.000 1.143 85 A HN 0.399 nan 8.150 nan 0.000 0.490 86 K N 0.616 120.972 120.400 -0.073 0.000 2.504 86 K HA -0.025 4.299 4.320 0.006 0.000 0.195 86 K C 0.807 177.394 176.600 -0.022 0.000 1.036 86 K CA 0.975 57.216 56.287 -0.077 0.000 0.984 86 K CB 0.149 32.567 32.500 -0.138 0.000 0.788 86 K HN 0.589 nan 8.250 nan 0.000 0.488 87 K N -0.196 120.205 120.400 0.002 0.000 2.402 87 K HA 0.064 4.388 4.320 0.006 0.000 0.204 87 K C 0.412 176.998 176.600 -0.022 0.000 1.056 87 K CA -0.079 56.209 56.287 0.002 0.000 1.069 87 K CB 1.109 33.621 32.500 0.021 0.000 0.888 87 K HN -0.080 nan 8.250 nan 0.000 0.546 88 T N 1.223 115.759 114.554 -0.030 0.000 2.855 88 T HA -0.043 4.311 4.350 0.006 0.000 0.314 88 T C -0.203 174.412 174.700 -0.141 0.000 1.077 88 T CA 0.037 62.095 62.100 -0.070 0.000 1.095 88 T CB 0.692 69.524 68.868 -0.061 0.000 0.987 88 T HN 0.025 nan 8.240 nan 0.000 0.546 89 Q N 2.781 122.444 119.800 -0.228 0.000 2.267 89 Q HA 0.504 4.848 4.340 0.006 0.000 0.255 89 Q C -1.347 174.271 176.000 -0.636 0.000 0.923 89 Q CA -0.110 55.441 55.803 -0.420 0.000 0.925 89 Q CB 0.544 28.999 28.738 -0.472 0.000 1.195 89 Q HN 0.595 nan 8.270 nan 0.000 0.417 90 L N 4.567 125.397 121.223 -0.656 0.000 2.307 90 L HA 0.569 4.913 4.340 0.006 0.000 0.284 90 L C -0.953 175.458 176.870 -0.766 0.000 1.023 90 L CA -0.635 53.831 54.840 -0.623 0.000 0.810 90 L CB 0.871 42.656 42.059 -0.457 0.000 1.231 90 L HN 0.601 nan 8.230 nan 0.000 0.423 91 F N 0.635 120.391 119.950 -0.323 0.000 2.493 91 F HA 0.617 5.148 4.527 0.007 0.000 0.329 91 F C 0.722 176.438 175.800 -0.141 0.000 1.126 91 F CA -1.043 56.774 58.000 -0.305 0.000 0.937 91 F CB 1.929 40.555 39.000 -0.624 0.000 1.146 91 F HN 0.371 nan 8.300 nan 0.000 0.442 92 G N 1.786 110.657 108.800 0.117 0.000 2.348 92 G HA2 0.570 4.534 3.960 0.006 0.000 0.312 92 G HA3 0.570 4.534 3.960 0.006 0.000 0.312 92 G C -1.538 173.453 174.900 0.153 0.000 1.126 92 G CA -0.611 44.541 45.100 0.088 0.000 0.865 92 G HN 0.467 nan 8.290 nan 0.000 0.474 93 V N 2.505 122.526 119.914 0.177 0.000 2.443 93 V HA 0.334 4.458 4.120 0.006 0.000 0.293 93 V C 0.104 176.293 176.094 0.158 0.000 1.021 93 V CA -1.013 61.387 62.300 0.167 0.000 0.848 93 V CB 1.614 33.596 31.823 0.265 0.000 0.998 93 V HN 0.787 nan 8.190 nan 0.000 0.424 94 K N 3.784 124.269 120.400 0.141 0.000 2.250 94 K HA 0.369 4.693 4.320 0.006 0.000 0.285 94 K C 0.614 177.435 176.600 0.369 0.000 1.097 94 K CA -0.208 56.198 56.287 0.198 0.000 0.913 94 K CB 1.042 33.637 32.500 0.159 0.000 1.179 94 K HN 0.664 nan 8.250 nan 0.000 0.462 95 V N 2.403 122.499 119.914 0.303 0.000 3.645 95 V HA 0.284 4.408 4.120 0.006 0.000 0.275 95 V C 0.171 176.474 176.094 0.349 0.000 1.356 95 V CA -0.258 62.213 62.300 0.284 0.000 1.051 95 V CB -0.217 31.646 31.823 0.067 0.000 0.828 95 V HN 0.454 nan 8.190 nan 0.000 0.441 96 L N 2.544 123.889 121.223 0.203 0.000 2.325 96 L HA 0.607 4.951 4.340 0.006 0.000 0.278 96 L C -0.183 176.500 176.870 -0.311 0.000 1.023 96 L CA -0.789 54.056 54.840 0.007 0.000 0.811 96 L CB 1.647 43.687 42.059 -0.033 0.000 1.249 96 L HN 0.314 nan 8.230 nan 0.000 0.431 97 D N -0.398 119.680 120.400 -0.536 0.000 2.411 97 D HA 0.018 4.662 4.640 0.006 0.000 0.251 97 D C 0.311 176.411 176.300 -0.332 0.000 1.201 97 D CA -0.489 53.067 54.000 -0.741 0.000 0.996 97 D CB 0.652 41.066 40.800 -0.643 0.000 1.101 97 D HN 0.362 nan 8.370 nan 0.000 0.504 98 D N -0.953 119.295 120.400 -0.253 0.000 2.384 98 D HA -0.092 4.551 4.640 0.006 0.000 0.222 98 D C 0.548 176.790 176.300 -0.097 0.000 0.976 98 D CA 0.505 54.422 54.000 -0.139 0.000 0.915 98 D CB -0.157 40.588 40.800 -0.092 0.000 0.896 98 D HN 0.325 nan 8.370 nan 0.000 0.523 99 N N -0.262 118.376 118.700 -0.105 0.000 2.336 99 N HA 0.061 4.805 4.740 0.006 0.000 0.189 99 N C 1.309 176.766 175.510 -0.087 0.000 1.113 99 N CA 0.682 53.689 53.050 -0.072 0.000 0.858 99 N CB 1.055 39.508 38.487 -0.056 0.000 0.970 99 N HN 0.198 nan 8.380 nan 0.000 0.471 100 G N 0.694 109.421 108.800 -0.123 0.000 2.141 100 G HA2 -0.268 3.696 3.960 0.006 0.000 0.242 100 G HA3 -0.268 3.696 3.960 0.006 0.000 0.242 100 G C 0.030 174.849 174.900 -0.136 0.000 0.982 100 G CA 0.537 45.546 45.100 -0.153 0.000 0.662 100 G HN 0.477 nan 8.290 nan 0.000 0.527 101 S N -0.922 114.712 115.700 -0.110 0.000 2.621 101 S HA 0.948 5.422 4.470 0.006 0.000 0.302 101 S C 0.099 174.676 174.600 -0.037 0.000 1.093 101 S CA -0.077 58.079 58.200 -0.074 0.000 1.017 101 S CB 2.868 66.032 63.200 -0.061 0.000 1.077 101 S HN 1.895 nan 8.310 nan 0.000 0.517 102 G N 0.449 109.247 108.800 -0.004 0.000 2.702 102 G HA2 0.485 4.449 3.960 0.006 0.000 0.296 102 G HA3 0.485 4.449 3.960 0.006 0.000 0.296 102 G C -1.700 173.205 174.900 0.009 0.000 1.463 102 G CA -0.810 44.330 45.100 0.067 0.000 0.890 102 G HN 0.526 nan 8.290 nan 0.000 0.534 103 Q N 0.343 120.154 119.800 0.019 0.000 2.340 103 Q HA 0.213 4.557 4.340 0.006 0.000 0.249 103 Q C 0.618 176.652 176.000 0.057 0.000 0.957 103 Q CA -0.601 55.188 55.803 -0.025 0.000 0.882 103 Q CB 0.978 29.706 28.738 -0.018 0.000 1.235 103 Q HN 0.604 nan 8.270 nan 0.000 0.439 104 Y N 0.975 121.247 120.300 -0.047 0.000 2.207 104 Y HA -0.255 4.299 4.550 0.006 0.000 0.287 104 Y C 2.431 178.276 175.900 -0.090 0.000 1.156 104 Y CA 1.616 59.678 58.100 -0.063 0.000 1.182 104 Y CB -0.756 37.669 38.460 -0.057 0.000 0.979 104 Y HN 0.672 nan 8.280 nan 0.000 0.521 105 S N -1.749 113.994 115.700 0.072 0.000 2.382 105 S HA -0.173 4.301 4.470 0.006 0.000 0.228 105 S C 1.964 176.492 174.600 -0.120 0.000 1.027 105 S CA 1.693 59.877 58.200 -0.027 0.000 0.991 105 S CB -0.961 62.220 63.200 -0.032 0.000 0.823 105 S HN 0.409 nan 8.310 nan 0.000 0.469 106 T N 2.483 116.944 114.554 -0.156 0.000 2.812 106 T HA 0.214 4.567 4.350 0.006 0.000 0.264 106 T C 1.730 176.200 174.700 -0.383 0.000 1.042 106 T CA 1.198 63.080 62.100 -0.364 0.000 1.140 106 T CB -0.426 68.255 68.868 -0.312 0.000 0.870 106 T HN 0.377 nan 8.240 nan 0.000 0.445 107 I N 0.718 121.198 120.570 -0.150 0.000 2.226 107 I HA -0.138 4.035 4.170 0.006 0.000 0.245 107 I C 2.191 178.238 176.117 -0.117 0.000 1.100 107 I CA 1.293 62.540 61.300 -0.089 0.000 1.374 107 I CB -0.373 37.651 38.000 0.039 0.000 1.057 107 I HN 0.202 nan 8.210 nan 0.000 0.413 108 I N 0.660 121.160 120.570 -0.117 0.000 2.163 108 I HA -0.319 3.855 4.170 0.006 0.000 0.243 108 I C 2.788 178.841 176.117 -0.107 0.000 1.085 108 I CA 1.447 62.681 61.300 -0.110 0.000 1.347 108 I CB -0.507 37.431 38.000 -0.103 0.000 1.044 108 I HN 0.198 nan 8.210 nan 0.000 0.408 109 A N 0.856 123.574 122.820 -0.170 0.000 1.908 109 A HA -0.169 4.155 4.320 0.006 0.000 0.218 109 A C 2.434 179.995 177.584 -0.039 0.000 1.181 109 A CA 2.030 53.984 52.037 -0.137 0.000 0.627 109 A CB -1.483 17.362 19.000 -0.257 0.000 0.818 109 A HN 0.484 nan 8.150 nan 0.000 0.445 110 G N -0.908 107.784 108.800 -0.180 0.000 2.422 110 G HA2 -0.197 3.767 3.960 0.006 0.000 0.218 110 G HA3 -0.197 3.767 3.960 0.006 0.000 0.218 110 G C 1.643 176.625 174.900 0.136 0.000 1.146 110 G CA 1.138 46.284 45.100 0.077 0.000 0.769 110 G HN 0.469 nan 8.290 nan 0.000 0.547 111 M N 0.548 120.166 119.600 0.029 0.000 2.099 111 M HA -0.037 4.447 4.480 0.006 0.000 0.262 111 M C 2.154 178.450 176.300 -0.007 0.000 1.067 111 M CA 1.405 56.706 55.300 0.002 0.000 1.124 111 M CB -0.347 32.233 32.600 -0.033 0.000 1.353 111 M HN 0.068 nan 8.290 nan 0.000 0.410 112 D N 0.159 120.564 120.400 0.007 0.000 2.149 112 D HA -0.173 4.471 4.640 0.006 0.000 0.198 112 D C 1.668 177.978 176.300 0.017 0.000 0.990 112 D CA 1.211 55.211 54.000 -0.001 0.000 0.839 112 D CB -0.417 40.389 40.800 0.009 0.000 0.948 112 D HN 0.283 nan 8.370 nan 0.000 0.460 113 F N 1.612 121.546 119.950 -0.028 0.000 2.095 113 F HA -0.232 4.299 4.527 0.006 0.000 0.298 113 F C 2.197 177.928 175.800 -0.115 0.000 1.104 113 F CA 1.133 59.120 58.000 -0.022 0.000 1.232 113 F CB -0.321 38.724 39.000 0.075 0.000 0.987 113 F HN -0.216 nan 8.300 nan 0.000 0.475 114 V N 0.701 120.501 119.914 -0.190 0.000 2.407 114 V HA -0.292 3.831 4.120 0.006 0.000 0.248 114 V C 2.775 178.563 176.094 -0.509 0.000 1.055 114 V CA 1.679 63.646 62.300 -0.554 0.000 1.049 114 V CB -1.618 29.887 31.823 -0.531 0.000 0.662 114 V HN 0.516 nan 8.190 nan 0.000 0.455 115 A N -0.760 121.881 122.820 -0.298 0.000 1.940 115 A HA -0.248 4.076 4.320 0.006 0.000 0.219 115 A C 2.548 179.995 177.584 -0.229 0.000 1.176 115 A CA 2.402 54.308 52.037 -0.218 0.000 0.631 115 A CB -0.601 18.319 19.000 -0.134 0.000 0.814 115 A HN 0.498 nan 8.150 nan 0.000 0.446 116 S N -0.847 114.683 115.700 -0.284 0.000 2.371 116 S HA -0.130 4.344 4.470 0.006 0.000 0.221 116 S C 1.809 176.201 174.600 -0.346 0.000 1.036 116 S CA 1.353 59.391 58.200 -0.271 0.000 0.965 116 S CB -0.384 62.669 63.200 -0.246 0.000 0.845 116 S HN 0.616 nan 8.310 nan 0.000 0.475 117 D N 1.295 121.343 120.400 -0.587 0.000 2.178 117 D HA -0.162 4.482 4.640 0.006 0.000 0.201 117 D C 1.990 178.127 176.300 -0.272 0.000 0.980 117 D CA 1.490 55.153 54.000 -0.561 0.000 0.842 117 D CB -0.165 40.072 40.800 -0.940 0.000 0.948 117 D HN 0.679 nan 8.370 nan 0.000 0.472 118 K N -0.107 120.158 120.400 -0.224 0.000 2.209 118 K HA -0.139 4.185 4.320 0.006 0.000 0.204 118 K C 1.417 177.989 176.600 -0.046 0.000 1.048 118 K CA 1.593 57.859 56.287 -0.036 0.000 0.940 118 K CB -0.450 32.033 32.500 -0.029 0.000 0.729 118 K HN 0.190 nan 8.250 nan 0.000 0.451 119 N N 0.734 119.377 118.700 -0.095 0.000 2.453 119 N HA -0.069 4.675 4.740 0.006 0.000 0.183 119 N C 0.511 175.984 175.510 -0.063 0.000 1.041 119 N CA 1.037 54.045 53.050 -0.069 0.000 0.900 119 N CB -0.091 38.349 38.487 -0.079 0.000 0.961 119 N HN 0.431 nan 8.380 nan 0.000 0.443 120 N N -0.122 118.527 118.700 -0.085 0.000 2.280 120 N HA 0.100 4.844 4.740 0.006 0.000 0.192 120 N C -0.410 175.064 175.510 -0.060 0.000 1.109 120 N CA 0.018 53.023 53.050 -0.075 0.000 0.855 120 N CB 0.480 38.908 38.487 -0.098 0.000 0.974 120 N HN 0.026 nan 8.380 nan 0.000 0.482 121 R N 0.675 121.149 120.500 -0.043 0.000 2.778 121 R HA 0.259 4.602 4.340 0.006 0.000 0.277 121 R C -0.907 175.418 176.300 0.042 0.000 0.977 121 R CA -0.759 55.335 56.100 -0.009 0.000 0.950 121 R CB 0.806 31.088 30.300 -0.030 0.000 1.165 121 R HN -0.055 nan 8.270 nan 0.000 0.474 122 N N 0.848 119.588 118.700 0.068 0.000 2.521 122 N HA 0.128 4.872 4.740 0.006 0.000 0.236 122 N C -1.204 174.355 175.510 0.081 0.000 1.067 122 N CA -0.190 52.896 53.050 0.060 0.000 0.939 122 N CB 0.195 38.709 38.487 0.046 0.000 1.201 122 N HN 0.446 nan 8.380 nan 0.000 0.511 123 c N 5.993 124.639 118.600 0.075 0.000 3.414 123 c HA 0.324 4.898 4.570 0.006 0.000 0.208 123 c C -0.957 173.160 174.090 0.046 0.000 1.422 123 c CA -0.961 55.414 56.329 0.077 0.000 1.437 123 c CB 0.702 43.287 42.510 0.126 0.000 1.850 123 c HN 0.618 nan 8.230 nan 0.000 0.481 124 P HA -0.136 nan 4.420 nan 0.000 0.221 124 P C 1.184 178.488 177.300 0.007 0.000 1.145 124 P CA 1.469 64.578 63.100 0.014 0.000 0.795 124 P CB 0.260 31.965 31.700 0.008 0.000 0.775 125 K N -0.725 119.679 120.400 0.007 0.000 2.367 125 K HA 0.338 4.662 4.320 0.006 0.000 0.194 125 K C 1.294 177.897 176.600 0.005 0.000 1.027 125 K CA 0.511 56.795 56.287 -0.004 0.000 1.075 125 K CB 0.371 32.862 32.500 -0.014 0.000 0.845 125 K HN 0.268 nan 8.250 nan 0.000 0.529 126 G N 0.017 108.832 108.800 0.025 0.000 2.381 126 G HA2 -0.062 3.902 3.960 0.006 0.000 0.672 126 G HA3 -0.062 3.902 3.960 0.006 0.000 0.672 126 G C -1.553 173.390 174.900 0.071 0.000 1.324 126 G CA -0.901 44.222 45.100 0.039 0.000 0.975 126 G HN -0.113 nan 8.290 nan 0.000 0.593 127 V N -0.405 119.562 119.914 0.088 0.000 2.656 127 V HA 0.777 4.901 4.120 0.006 0.000 0.307 127 V C 0.103 176.277 176.094 0.132 0.000 1.051 127 V CA -0.761 61.629 62.300 0.150 0.000 0.893 127 V CB 1.697 33.633 31.823 0.189 0.000 0.999 127 V HN 1.039 nan 8.190 nan 0.000 0.426 128 V N 2.549 122.564 119.914 0.168 0.000 2.823 128 V HA 0.931 5.055 4.120 0.006 0.000 0.312 128 V C 0.006 176.218 176.094 0.196 0.000 1.072 128 V CA -0.573 61.809 62.300 0.137 0.000 0.937 128 V CB 2.069 33.952 31.823 0.100 0.000 1.013 128 V HN 1.058 nan 8.190 nan 0.000 0.430 129 A N 2.071 124.977 122.820 0.142 0.000 2.356 129 A HA 0.811 5.135 4.320 0.006 0.000 0.310 129 A C -0.475 177.175 177.584 0.110 0.000 1.075 129 A CA -0.503 51.627 52.037 0.155 0.000 0.746 129 A CB 1.833 20.890 19.000 0.095 0.000 1.221 129 A HN 0.738 nan 8.150 nan 0.000 0.443 130 S N 1.839 117.609 115.700 0.116 0.000 2.456 130 S HA 0.651 5.125 4.470 0.006 0.000 0.316 130 S C -1.109 173.546 174.600 0.091 0.000 1.089 130 S CA -0.371 57.881 58.200 0.087 0.000 1.101 130 S CB -0.034 63.207 63.200 0.069 0.000 0.995 130 S HN 0.557 nan 8.310 nan 0.000 0.468 131 L N 4.565 125.836 121.223 0.080 0.000 2.324 131 L HA 0.428 4.772 4.340 0.006 0.000 0.274 131 L C 0.051 176.977 176.870 0.093 0.000 1.012 131 L CA -0.127 54.764 54.840 0.084 0.000 0.859 131 L CB 1.785 43.882 42.059 0.062 0.000 1.224 131 L HN 0.543 nan 8.230 nan 0.000 0.429 132 S N 4.925 120.701 115.700 0.127 0.000 3.334 132 S HA 0.589 5.063 4.470 0.006 0.000 0.188 132 S C -0.435 174.280 174.600 0.191 0.000 1.404 132 S CA -0.476 57.823 58.200 0.164 0.000 1.040 132 S CB -0.464 62.845 63.200 0.182 0.000 1.352 132 S HN 0.402 nan 8.310 nan 0.000 0.501 133 L N -2.074 119.218 121.223 0.115 0.000 2.720 133 L HA 1.095 5.439 4.340 0.006 0.000 0.261 133 L C -0.335 176.586 176.870 0.085 0.000 1.046 133 L CA -0.760 54.131 54.840 0.084 0.000 0.886 133 L CB 0.795 42.901 42.059 0.078 0.000 1.493 133 L HN 0.223 nan 8.230 nan 0.000 0.407 134 G N -2.178 106.684 108.800 0.103 0.000 2.313 134 G HA2 0.690 4.654 3.960 0.006 0.000 0.296 134 G HA3 0.690 4.654 3.960 0.006 0.000 0.296 134 G C -1.024 174.001 174.900 0.208 0.000 1.356 134 G CA 0.278 45.472 45.100 0.157 0.000 0.833 134 G HN 1.552 nan 8.290 nan 0.000 0.552 135 G N -1.645 107.348 108.800 0.321 0.000 2.588 135 G HA2 0.778 4.742 3.960 0.006 0.000 0.281 135 G HA3 0.778 4.742 3.960 0.006 0.000 0.281 135 G C 0.311 175.461 174.900 0.416 0.000 1.223 135 G CA 0.530 45.825 45.100 0.325 0.000 0.871 135 G HN 1.728 nan 8.290 nan 0.000 0.492 136 G N -1.340 107.632 108.800 0.287 0.000 2.636 136 G HA2 0.417 4.381 3.960 0.006 0.000 0.246 136 G HA3 0.417 4.381 3.960 0.006 0.000 0.246 136 G C -0.260 174.754 174.900 0.190 0.000 1.216 136 G CA -0.115 45.070 45.100 0.142 0.000 0.854 136 G HN 0.804 nan 8.290 nan 0.000 0.572 137 Y N 0.655 120.931 120.300 -0.039 0.000 2.810 137 Y HA 0.302 4.855 4.550 0.006 0.000 0.332 137 Y C 0.628 176.540 175.900 0.021 0.000 1.243 137 Y CA 1.013 59.097 58.100 -0.027 0.000 1.537 137 Y CB 0.593 39.007 38.460 -0.077 0.000 1.265 137 Y HN 0.485 nan 8.280 nan 0.000 0.572 138 S N 3.686 118.932 115.700 -0.758 0.000 2.668 138 S HA 0.268 4.742 4.470 0.006 0.000 0.277 138 S C 0.409 174.534 174.600 -0.792 0.000 1.170 138 S CA -0.216 57.639 58.200 -0.574 0.000 0.994 138 S CB 0.689 63.636 63.200 -0.421 0.000 1.051 138 S HN 0.894 nan 8.310 nan 0.000 0.484 139 S N 3.718 119.098 115.700 -0.533 0.000 2.402 139 S HA -0.066 4.408 4.470 0.006 0.000 0.229 139 S C 1.725 176.184 174.600 -0.236 0.000 1.021 139 S CA 1.421 59.429 58.200 -0.319 0.000 0.974 139 S CB -0.533 62.644 63.200 -0.038 0.000 0.800 139 S HN 0.598 nan 8.310 nan 0.000 0.484 140 S N 1.374 116.943 115.700 -0.218 0.000 2.368 140 S HA 0.011 4.485 4.470 0.006 0.000 0.224 140 S C 1.934 176.393 174.600 -0.235 0.000 1.029 140 S CA 1.159 59.253 58.200 -0.178 0.000 0.988 140 S CB -0.500 62.620 63.200 -0.134 0.000 0.838 140 S HN 0.435 nan 8.310 nan 0.000 0.462 141 V N 2.714 122.406 119.914 -0.370 0.000 2.358 141 V HA -0.133 3.991 4.120 0.006 0.000 0.246 141 V C 2.069 177.992 176.094 -0.284 0.000 1.047 141 V CA 1.511 63.567 62.300 -0.407 0.000 1.035 141 V CB -0.833 30.562 31.823 -0.713 0.000 0.658 141 V HN 0.375 nan 8.190 nan 0.000 0.452 142 N N 0.341 118.863 118.700 -0.296 0.000 2.104 142 N HA -0.139 4.605 4.740 0.006 0.000 0.190 142 N C 2.101 177.534 175.510 -0.128 0.000 1.024 142 N CA 1.790 54.724 53.050 -0.194 0.000 0.853 142 N CB -0.509 37.862 38.487 -0.192 0.000 1.008 142 N HN 0.349 nan 8.380 nan 0.000 0.424 143 S N 0.341 115.964 115.700 -0.128 0.000 2.368 143 S HA -0.076 4.398 4.470 0.006 0.000 0.225 143 S C 2.015 176.568 174.600 -0.080 0.000 1.030 143 S CA 1.109 59.258 58.200 -0.085 0.000 0.999 143 S CB -0.360 62.793 63.200 -0.078 0.000 0.844 143 S HN 0.521 nan 8.310 nan 0.000 0.459 144 A N 1.465 124.225 122.820 -0.100 0.000 1.902 144 A HA 0.111 4.435 4.320 0.006 0.000 0.217 144 A C 2.349 179.890 177.584 -0.072 0.000 1.181 144 A CA 1.698 53.683 52.037 -0.086 0.000 0.623 144 A CB -1.050 17.889 19.000 -0.102 0.000 0.818 144 A HN 0.517 nan 8.150 nan 0.000 0.443 145 A N -0.160 122.614 122.820 -0.078 0.000 1.902 145 A HA 0.183 4.507 4.320 0.006 0.000 0.217 145 A C 2.497 180.057 177.584 -0.040 0.000 1.181 145 A CA 2.009 54.013 52.037 -0.054 0.000 0.623 145 A CB -0.984 17.984 19.000 -0.054 0.000 0.818 145 A HN 1.034 nan 8.150 nan 0.000 0.443 146 A N -0.085 122.710 122.820 -0.042 0.000 1.902 146 A HA -0.173 4.150 4.320 0.006 0.000 0.217 146 A C 2.244 179.810 177.584 -0.029 0.000 1.181 146 A CA 1.506 53.526 52.037 -0.029 0.000 0.623 146 A CB -0.489 18.495 19.000 -0.027 0.000 0.818 146 A HN 0.550 nan 8.150 nan 0.000 0.443 147 R N -1.211 119.266 120.500 -0.038 0.000 2.091 147 R HA -0.137 4.207 4.340 0.006 0.000 0.238 147 R C 2.117 178.392 176.300 -0.042 0.000 1.136 147 R CA 1.482 57.559 56.100 -0.039 0.000 0.959 147 R CB -0.641 29.632 30.300 -0.044 0.000 0.856 147 R HN 0.488 nan 8.270 nan 0.000 0.437 148 L N 1.352 122.547 121.223 -0.045 0.000 2.017 148 L HA -0.201 4.142 4.340 0.006 0.000 0.208 148 L C 2.426 179.273 176.870 -0.038 0.000 1.073 148 L CA 1.857 56.666 54.840 -0.052 0.000 0.745 148 L CB -0.640 41.388 42.059 -0.052 0.000 0.894 148 L HN 0.061 nan 8.230 nan 0.000 0.432 149 Q N -0.755 119.031 119.800 -0.024 0.000 2.061 149 Q HA -0.221 4.123 4.340 0.006 0.000 0.204 149 Q C 2.518 178.511 176.000 -0.012 0.000 0.984 149 Q CA 2.346 58.143 55.803 -0.011 0.000 0.846 149 Q CB -0.717 28.019 28.738 -0.003 0.000 0.902 149 Q HN 0.570 nan 8.270 nan 0.000 0.421 150 S N -0.634 115.056 115.700 -0.017 0.000 2.383 150 S HA -0.181 4.292 4.470 0.006 0.000 0.229 150 S C 1.838 176.426 174.600 -0.021 0.000 1.030 150 S CA 1.666 59.856 58.200 -0.016 0.000 1.002 150 S CB -0.638 62.551 63.200 -0.019 0.000 0.829 150 S HN 0.666 nan 8.310 nan 0.000 0.467 151 S N -0.217 115.465 115.700 -0.031 0.000 2.555 151 S HA 0.273 4.747 4.470 0.006 0.000 0.230 151 S C 1.368 175.949 174.600 -0.032 0.000 0.978 151 S CA 1.015 59.192 58.200 -0.038 0.000 0.934 151 S CB -0.439 62.726 63.200 -0.059 0.000 0.766 151 S HN 1.414 nan 8.310 nan 0.000 0.533 152 G N -0.368 108.420 108.800 -0.020 0.000 2.151 152 G HA2 -0.123 3.841 3.960 0.006 0.000 0.156 152 G HA3 -0.123 3.841 3.960 0.006 0.000 0.156 152 G C -0.284 174.616 174.900 0.000 0.000 1.017 152 G CA -0.225 44.870 45.100 -0.009 0.000 0.686 152 G HN 0.666 nan 8.290 nan 0.000 0.503 153 V N 1.983 121.896 119.914 -0.003 0.000 2.513 153 V HA 0.667 4.791 4.120 0.006 0.000 0.299 153 V C 0.735 176.844 176.094 0.024 0.000 1.035 153 V CA -0.980 61.328 62.300 0.014 0.000 0.889 153 V CB 1.840 33.655 31.823 -0.013 0.000 0.988 153 V HN 0.419 nan 8.190 nan 0.000 0.440 154 M N 5.670 125.297 119.600 0.044 0.000 2.220 154 M HA 0.298 4.782 4.480 0.006 0.000 0.343 154 M C -0.976 175.354 176.300 0.051 0.000 1.470 154 M CA 0.179 55.507 55.300 0.047 0.000 1.161 154 M CB 0.668 33.302 32.600 0.056 0.000 1.737 154 M HN 0.445 nan 8.290 nan 0.000 0.464 155 V N 5.782 125.718 119.914 0.038 0.000 2.383 155 V HA 0.582 4.706 4.120 0.006 0.000 0.275 155 V C 0.310 176.429 176.094 0.041 0.000 1.036 155 V CA -0.735 61.587 62.300 0.037 0.000 0.889 155 V CB 0.785 32.619 31.823 0.018 0.000 0.985 155 V HN 0.905 nan 8.190 nan 0.000 0.459 156 A N 5.428 128.278 122.820 0.049 0.000 2.331 156 A HA 0.894 5.217 4.320 0.006 0.000 0.320 156 A C -0.510 177.101 177.584 0.044 0.000 1.138 156 A CA -0.539 51.527 52.037 0.047 0.000 0.790 156 A CB 1.626 20.659 19.000 0.056 0.000 1.206 156 A HN 1.333 nan 8.150 nan 0.000 0.470 157 V N -0.233 119.702 119.914 0.034 0.000 2.876 157 V HA 0.922 5.046 4.120 0.006 0.000 0.312 157 V C 0.222 176.334 176.094 0.030 0.000 1.085 157 V CA -0.531 61.791 62.300 0.036 0.000 0.945 157 V CB 1.208 33.047 31.823 0.028 0.000 1.017 157 V HN 1.737 nan 8.190 nan 0.000 0.428 158 A N 2.742 125.587 122.820 0.043 0.000 2.425 158 A HA 0.726 5.050 4.320 0.006 0.000 0.249 158 A C 1.458 179.049 177.584 0.013 0.000 1.084 158 A CA 0.198 52.258 52.037 0.037 0.000 0.781 158 A CB 0.779 19.818 19.000 0.064 0.000 1.019 158 A HN 2.151 nan 8.150 nan 0.000 0.490 159 A N 1.962 124.772 122.820 -0.016 0.000 2.015 159 A HA 0.452 4.776 4.320 0.006 0.000 0.219 159 A C 1.466 179.009 177.584 -0.069 0.000 1.163 159 A CA 1.575 53.588 52.037 -0.040 0.000 0.646 159 A CB -0.875 18.074 19.000 -0.085 0.000 0.806 159 A HN 2.840 nan 8.150 nan 0.000 0.448 160 G N -1.565 107.202 108.800 -0.056 0.000 2.587 160 G HA2 0.000 3.964 3.960 0.006 0.000 0.686 160 G HA3 0.000 3.964 3.960 0.006 0.000 0.686 160 G C -0.733 174.125 174.900 -0.070 0.000 1.236 160 G CA -0.232 44.781 45.100 -0.145 0.000 0.820 160 G HN 0.233 nan 8.290 nan 0.000 0.645 161 N N 0.878 119.537 118.700 -0.068 0.000 2.458 161 N HA 0.154 4.898 4.740 0.006 0.000 0.274 161 N C 0.738 176.277 175.510 0.048 0.000 1.242 161 N CA -0.332 52.773 53.050 0.091 0.000 0.904 161 N CB 0.285 38.770 38.487 -0.003 0.000 1.206 161 N HN 0.549 nan 8.380 nan 0.000 0.510 162 N N 0.797 119.454 118.700 -0.071 0.000 2.230 162 N HA -0.017 4.727 4.740 0.006 0.000 0.202 162 N C 0.133 175.673 175.510 0.050 0.000 1.119 162 N CA -0.089 52.939 53.050 -0.037 0.000 0.851 162 N CB 0.323 38.728 38.487 -0.137 0.000 0.990 162 N HN 0.102 nan 8.380 nan 0.000 0.497 163 N N 0.736 119.492 118.700 0.093 0.000 2.708 163 N HA -0.223 4.521 4.740 0.006 0.000 0.249 163 N C -0.766 174.843 175.510 0.165 0.000 1.097 163 N CA 0.754 53.913 53.050 0.181 0.000 0.710 163 N CB -0.954 37.650 38.487 0.195 0.000 1.032 163 N HN 0.480 nan 8.380 nan 0.000 0.551 164 A N -0.917 121.838 122.820 -0.108 0.000 2.437 164 A HA 0.519 4.843 4.320 0.006 0.000 0.288 164 A C -0.658 176.512 177.584 -0.690 0.000 1.201 164 A CA -0.397 51.486 52.037 -0.256 0.000 0.795 164 A CB 0.826 19.864 19.000 0.064 0.000 1.359 164 A HN 0.268 nan 8.150 nan 0.000 0.435 165 D N 0.576 120.698 120.400 -0.462 0.000 2.383 165 D HA 0.330 4.974 4.640 0.006 0.000 0.252 165 D C 1.155 177.442 176.300 -0.021 0.000 1.166 165 D CA 0.684 54.487 54.000 -0.328 0.000 0.879 165 D CB 1.451 42.199 40.800 -0.088 0.000 1.164 165 D HN 0.516 nan 8.370 nan 0.000 0.462 166 A N 5.135 127.946 122.820 -0.015 0.000 2.216 166 A HA -0.156 4.168 4.320 0.006 0.000 0.214 166 A C 2.034 179.737 177.584 0.199 0.000 1.160 166 A CA 0.673 52.803 52.037 0.155 0.000 0.725 166 A CB -0.342 18.688 19.000 0.050 0.000 0.784 166 A HN 0.765 nan 8.150 nan 0.000 0.472 167 R N -0.132 120.428 120.500 0.100 0.000 2.200 167 R HA -0.102 4.241 4.340 0.006 0.000 0.234 167 R C 0.559 176.882 176.300 0.038 0.000 1.127 167 R CA 1.835 57.973 56.100 0.063 0.000 0.989 167 R CB -0.689 29.616 30.300 0.009 0.000 0.869 167 R HN 0.573 nan 8.270 nan 0.000 0.459 168 N N -0.831 117.855 118.700 -0.023 0.000 2.268 168 N HA 0.111 4.855 4.740 0.006 0.000 0.204 168 N C -1.140 174.083 175.510 -0.479 0.000 1.124 168 N CA -0.191 52.698 53.050 -0.269 0.000 0.838 168 N CB 0.369 38.596 38.487 -0.434 0.000 0.994 168 N HN 0.132 nan 8.380 nan 0.000 0.489 169 Y N -0.778 119.608 120.300 0.144 0.000 2.545 169 Y HA 0.516 5.070 4.550 0.007 0.000 0.348 169 Y C -0.150 175.804 175.900 0.091 0.000 1.002 169 Y CA -0.971 57.200 58.100 0.118 0.000 1.039 169 Y CB 1.964 40.465 38.460 0.068 0.000 1.271 169 Y HN -0.267 nan 8.280 nan 0.000 0.467 170 S N 2.344 118.159 115.700 0.191 0.000 2.548 170 S HA 0.354 4.828 4.470 0.006 0.000 0.286 170 S C -2.436 172.175 174.600 0.018 0.000 1.098 170 S CA -1.297 56.905 58.200 0.004 0.000 0.930 170 S CB 2.152 65.208 63.200 -0.240 0.000 1.070 170 S HN 0.481 nan 8.310 nan 0.000 0.480 171 P HA 0.155 nan 4.420 nan 0.000 0.253 171 P C 0.960 178.264 177.300 0.006 0.000 1.260 171 P CA 0.115 63.181 63.100 -0.055 0.000 0.800 171 P CB -0.187 31.475 31.700 -0.064 0.000 1.162 172 A N 1.777 124.629 122.820 0.054 0.000 1.958 172 A HA -0.227 4.097 4.320 0.006 0.000 0.221 172 A C 2.286 179.912 177.584 0.069 0.000 1.178 172 A CA 2.551 54.626 52.037 0.064 0.000 0.642 172 A CB -1.473 17.584 19.000 0.095 0.000 0.816 172 A HN 0.434 nan 8.150 nan 0.000 0.453 173 S N -0.723 115.036 115.700 0.098 0.000 2.593 173 S HA 0.110 4.583 4.470 0.006 0.000 0.217 173 S C 0.538 175.193 174.600 0.091 0.000 0.966 173 S CA 0.469 58.742 58.200 0.121 0.000 0.914 173 S CB -0.151 63.181 63.200 0.220 0.000 0.776 173 S HN 0.479 nan 8.310 nan 0.000 0.523 174 E N 3.252 123.479 120.200 0.044 0.000 2.220 174 E HA 0.250 4.604 4.350 0.006 0.000 0.272 174 E C -1.887 174.730 176.600 0.028 0.000 1.099 174 E CA -2.468 53.946 56.400 0.024 0.000 0.907 174 E CB 0.871 30.563 29.700 -0.013 0.000 1.022 174 E HN 0.116 nan 8.360 nan 0.000 0.428 175 P HA -0.134 nan 4.420 nan 0.000 0.218 175 P C 0.861 178.175 177.300 0.023 0.000 1.149 175 P CA 1.286 64.404 63.100 0.030 0.000 0.817 175 P CB 0.143 31.862 31.700 0.031 0.000 0.785 176 S N -1.526 114.184 115.700 0.018 0.000 2.515 176 S HA 0.034 4.508 4.470 0.006 0.000 0.231 176 S C 0.954 175.564 174.600 0.016 0.000 0.987 176 S CA 0.199 58.408 58.200 0.016 0.000 0.936 176 S CB -1.446 61.760 63.200 0.009 0.000 0.766 176 S HN 0.078 nan 8.310 nan 0.000 0.528 177 V N -1.957 117.966 119.914 0.015 0.000 3.302 177 V HA 0.595 4.719 4.120 0.006 0.000 0.316 177 V C 0.294 176.402 176.094 0.022 0.000 1.111 177 V CA -1.485 60.825 62.300 0.017 0.000 1.029 177 V CB 0.847 32.676 31.823 0.010 0.000 1.170 177 V HN 0.270 nan 8.190 nan 0.000 0.452 178 c N 1.838 120.454 118.600 0.026 0.000 2.225 178 c HA 0.649 5.223 4.570 0.006 0.000 0.328 178 c C 0.647 174.746 174.090 0.014 0.000 1.187 178 c CA 0.096 56.441 56.329 0.027 0.000 1.665 178 c CB -0.929 41.605 42.510 0.041 0.000 2.253 178 c HN 1.007 nan 8.230 nan 0.000 0.497 179 T N 5.262 119.815 114.554 -0.002 0.000 2.767 179 T HA 0.430 4.784 4.350 0.006 0.000 0.288 179 T C -0.268 174.388 174.700 -0.073 0.000 0.963 179 T CA -0.217 61.870 62.100 -0.022 0.000 1.019 179 T CB 0.992 69.850 68.868 -0.016 0.000 0.923 179 T HN 0.483 nan 8.240 nan 0.000 0.468 180 V N 3.399 123.264 119.914 -0.082 0.000 2.378 180 V HA 0.660 4.784 4.120 0.006 0.000 0.288 180 V C 0.841 176.803 176.094 -0.219 0.000 1.016 180 V CA -0.789 61.432 62.300 -0.132 0.000 0.840 180 V CB 1.493 33.296 31.823 -0.033 0.000 0.994 180 V HN 1.008 nan 8.190 nan 0.000 0.431 181 G N 3.016 111.495 108.800 -0.535 0.000 2.522 181 G HA2 0.727 4.691 3.960 0.006 0.000 0.304 181 G HA3 0.727 4.691 3.960 0.006 0.000 0.304 181 G C -0.451 174.343 174.900 -0.176 0.000 1.210 181 G CA -0.159 44.573 45.100 -0.614 0.000 0.960 181 G HN 1.073 nan 8.290 nan 0.000 0.497 182 A N -0.303 122.616 122.820 0.166 0.000 2.350 182 A HA 0.817 5.141 4.320 0.006 0.000 0.324 182 A C 0.195 177.979 177.584 0.333 0.000 1.118 182 A CA -0.113 52.084 52.037 0.268 0.000 0.783 182 A CB 1.483 20.639 19.000 0.261 0.000 1.236 182 A HN 1.612 nan 8.150 nan 0.000 0.457 183 S N 0.701 116.567 115.700 0.278 0.000 2.677 183 S HA 0.807 5.280 4.470 0.006 0.000 0.304 183 S C -0.786 173.961 174.600 0.245 0.000 1.108 183 S CA -0.447 57.861 58.200 0.181 0.000 0.944 183 S CB 1.577 64.868 63.200 0.150 0.000 1.127 183 S HN 0.853 nan 8.310 nan 0.000 0.511 184 D N -0.985 119.478 120.400 0.104 0.000 2.494 184 D HA 0.321 4.965 4.640 0.006 0.000 0.259 184 D C 1.249 177.248 176.300 -0.502 0.000 1.109 184 D CA -1.091 52.888 54.000 -0.035 0.000 1.040 184 D CB 0.546 41.317 40.800 -0.049 0.000 1.175 184 D HN 0.653 nan 8.370 nan 0.000 0.584 185 R N -0.748 119.000 120.500 -1.253 0.000 2.241 185 R HA -0.132 4.212 4.340 0.006 0.000 0.224 185 R C 0.296 176.039 176.300 -0.928 0.000 1.101 185 R CA 0.991 56.070 56.100 -1.701 0.000 0.995 185 R CB -0.642 28.474 30.300 -1.973 0.000 0.870 185 R HN 0.461 nan 8.270 nan 0.000 0.463 186 Y N 1.405 121.493 120.300 -0.353 0.000 2.532 186 Y HA 0.189 4.743 4.550 0.007 0.000 0.283 186 Y C -0.238 175.578 175.900 -0.140 0.000 1.181 186 Y CA -0.503 57.476 58.100 -0.201 0.000 1.256 186 Y CB 0.211 38.570 38.460 -0.167 0.000 1.112 186 Y HN 0.086 nan 8.280 nan 0.000 0.521 187 D N 0.402 120.770 120.400 -0.054 0.000 2.870 187 D HA -0.216 4.428 4.640 0.006 0.000 0.228 187 D C -0.149 176.119 176.300 -0.053 0.000 1.147 187 D CA 0.595 54.575 54.000 -0.033 0.000 0.757 187 D CB -0.893 39.891 40.800 -0.027 0.000 1.091 187 D HN 0.415 nan 8.370 nan 0.000 0.429 188 R N 0.186 120.659 120.500 -0.045 0.000 2.486 188 R HA 0.435 4.779 4.340 0.006 0.000 0.286 188 R C 0.818 177.050 176.300 -0.112 0.000 0.999 188 R CA -0.870 55.183 56.100 -0.079 0.000 0.993 188 R CB 1.428 31.697 30.300 -0.051 0.000 1.084 188 R HN 0.039 nan 8.270 nan 0.000 0.487 189 R N 1.372 121.770 120.500 -0.170 0.000 2.537 189 R HA -0.017 4.327 4.340 0.006 0.000 0.281 189 R C -0.589 175.632 176.300 -0.131 0.000 0.988 189 R CA 0.306 56.313 56.100 -0.155 0.000 1.077 189 R CB 0.449 30.664 30.300 -0.142 0.000 0.932 189 R HN 0.570 nan 8.270 nan 0.000 0.409 190 S N 2.364 117.957 115.700 -0.178 0.000 2.558 190 S HA -0.080 4.394 4.470 0.006 0.000 0.288 190 S C 1.482 175.768 174.600 -0.524 0.000 1.318 190 S CA 0.094 58.017 58.200 -0.462 0.000 1.056 190 S CB 1.275 63.907 63.200 -0.948 0.000 0.853 190 S HN 0.830 nan 8.310 nan 0.000 0.505 191 S N 2.196 117.662 115.700 -0.390 0.000 2.419 191 S HA -0.165 4.309 4.470 0.006 0.000 0.233 191 S C 1.303 175.859 174.600 -0.073 0.000 1.016 191 S CA 1.206 59.320 58.200 -0.143 0.000 0.974 191 S CB -0.667 62.533 63.200 0.001 0.000 0.786 191 S HN 0.824 nan 8.310 nan 0.000 0.492 192 F N 1.366 121.370 119.950 0.091 0.000 2.776 192 F HA 0.507 5.038 4.527 0.006 0.000 0.300 192 F C 0.920 176.773 175.800 0.088 0.000 1.116 192 F CA -0.659 57.387 58.000 0.078 0.000 1.375 192 F CB -0.879 38.154 39.000 0.055 0.000 1.109 192 F HN 0.110 nan 8.300 nan 0.000 0.585 193 S N 1.713 117.330 115.700 -0.139 0.000 2.533 193 S HA 0.096 4.570 4.470 0.006 0.000 0.282 193 S C 0.238 174.938 174.600 0.168 0.000 1.304 193 S CA -0.437 57.813 58.200 0.085 0.000 1.063 193 S CB -0.407 62.834 63.200 0.069 0.000 0.881 193 S HN 0.503 nan 8.310 nan 0.000 0.493 194 N N 2.227 120.977 118.700 0.083 0.000 2.340 194 N HA 0.327 5.071 4.740 0.006 0.000 0.236 194 N C -0.575 174.986 175.510 0.086 0.000 1.296 194 N CA 0.317 53.343 53.050 -0.040 0.000 0.896 194 N CB 0.293 38.686 38.487 -0.158 0.000 1.127 194 N HN 0.735 nan 8.380 nan 0.000 0.442 195 Y N -2.449 117.903 120.300 0.088 0.000 2.974 195 Y HA 0.825 5.378 4.550 0.006 0.000 0.310 195 Y C 0.086 176.043 175.900 0.095 0.000 1.526 195 Y CA -0.852 57.319 58.100 0.118 0.000 1.087 195 Y CB 0.616 39.170 38.460 0.156 0.000 1.404 195 Y HN 0.711 nan 8.280 nan 0.000 0.491 196 G N -0.298 108.727 108.800 0.375 0.000 2.423 196 G HA2 0.174 4.138 3.960 0.006 0.000 0.684 196 G HA3 0.174 4.138 3.960 0.006 0.000 0.684 196 G C 0.209 175.194 174.900 0.142 0.000 1.309 196 G CA -0.190 45.046 45.100 0.227 0.000 0.950 196 G HN 1.526 nan 8.290 nan 0.000 0.587 197 S N -1.338 114.423 115.700 0.102 0.000 2.474 197 S HA 0.004 4.477 4.470 0.006 0.000 0.235 197 S C 2.234 176.865 174.600 0.052 0.000 0.997 197 S CA 1.948 60.187 58.200 0.066 0.000 0.949 197 S CB 0.343 63.574 63.200 0.051 0.000 0.766 197 S HN 1.767 nan 8.310 nan 0.000 0.517 198 V N 0.724 120.669 119.914 0.051 0.000 3.041 198 V HA 0.246 4.370 4.120 0.006 0.000 0.260 198 V C 0.541 176.649 176.094 0.023 0.000 1.105 198 V CA 0.361 62.684 62.300 0.039 0.000 1.125 198 V CB -0.654 31.197 31.823 0.046 0.000 0.730 198 V HN 0.402 nan 8.190 nan 0.000 0.479 199 L N 1.007 122.240 121.223 0.017 0.000 2.490 199 L HA 0.129 4.473 4.340 0.006 0.000 0.274 199 L C 1.366 178.231 176.870 -0.009 0.000 1.201 199 L CA 0.975 55.794 54.840 -0.035 0.000 0.869 199 L CB 0.356 42.362 42.059 -0.089 0.000 1.123 199 L HN 0.235 nan 8.230 nan 0.000 0.484 200 D N 2.028 122.411 120.400 -0.028 0.000 2.324 200 D HA 0.204 4.848 4.640 0.006 0.000 0.212 200 D C 0.028 176.345 176.300 0.028 0.000 0.984 200 D CA 0.748 54.754 54.000 0.011 0.000 0.885 200 D CB 1.080 41.891 40.800 0.018 0.000 0.996 200 D HN 0.269 nan 8.370 nan 0.000 0.505 201 I N -0.729 119.826 120.570 -0.024 0.000 2.842 201 I HA 0.267 4.441 4.170 0.006 0.000 0.296 201 I C -1.983 174.084 176.117 -0.082 0.000 1.538 201 I CA -0.676 60.651 61.300 0.045 0.000 0.994 201 I CB 1.903 39.939 38.000 0.060 0.000 1.372 201 I HN -0.352 nan 8.210 nan 0.000 0.478 202 F N 3.531 123.507 119.950 0.045 0.000 2.492 202 F HA 0.874 5.405 4.527 0.006 0.000 0.327 202 F C 0.784 176.601 175.800 0.028 0.000 1.079 202 F CA -0.138 57.886 58.000 0.040 0.000 0.967 202 F CB 2.162 41.182 39.000 0.033 0.000 1.169 202 F HN 0.496 nan 8.300 nan 0.000 0.472 203 G N 1.421 110.320 108.800 0.165 0.000 2.680 203 G HA2 0.626 4.590 3.960 0.006 0.000 0.290 203 G HA3 0.626 4.590 3.960 0.006 0.000 0.290 203 G C -3.264 171.613 174.900 -0.038 0.000 1.355 203 G CA -2.063 43.054 45.100 0.028 0.000 0.903 203 G HN 0.231 nan 8.290 nan 0.000 0.474 204 P HA 0.227 nan 4.420 nan 0.000 0.263 204 P C 0.604 177.793 177.300 -0.185 0.000 1.195 204 P CA 0.470 63.349 63.100 -0.369 0.000 0.762 204 P CB 1.324 32.303 31.700 -1.201 0.000 0.799 205 G N 1.641 110.548 108.800 0.179 0.000 3.314 205 G HA2 0.042 4.005 3.960 0.006 0.000 0.230 205 G HA3 0.042 4.005 3.960 0.006 0.000 0.230 205 G C -0.150 175.017 174.900 0.445 0.000 1.058 205 G CA 0.114 45.389 45.100 0.292 0.000 0.926 205 G HN 0.419 nan 8.290 nan 0.000 0.564 206 T N 1.545 116.404 114.554 0.509 0.000 2.767 206 T HA 0.429 4.783 4.350 0.006 0.000 0.284 206 T C -0.308 174.687 174.700 0.491 0.000 0.973 206 T CA 0.187 62.573 62.100 0.476 0.000 0.996 206 T CB 1.546 70.621 68.868 0.345 0.000 0.927 206 T HN 0.228 nan 8.240 nan 0.000 0.456 207 D N 2.464 123.067 120.400 0.339 0.000 2.848 207 D HA -0.148 4.496 4.640 0.006 0.000 0.245 207 D C -0.696 175.831 176.300 0.379 0.000 1.122 207 D CA 0.228 54.408 54.000 0.300 0.000 0.769 207 D CB -0.953 39.998 40.800 0.252 0.000 1.025 207 D HN 0.288 nan 8.370 nan 0.000 0.423 208 I N 1.816 122.540 120.570 0.257 0.000 2.312 208 I HA 0.306 4.480 4.170 0.006 0.000 0.290 208 I C 0.590 176.812 176.117 0.175 0.000 1.008 208 I CA -0.926 60.482 61.300 0.180 0.000 1.226 208 I CB 0.877 39.005 38.000 0.212 0.000 1.371 208 I HN 0.224 nan 8.210 nan 0.000 0.468 209 L N 6.700 127.958 121.223 0.058 0.000 2.290 209 L HA 0.537 4.881 4.340 0.006 0.000 0.284 209 L C 0.153 176.821 176.870 -0.336 0.000 1.078 209 L CA 0.961 55.764 54.840 -0.061 0.000 0.815 209 L CB 1.035 43.077 42.059 -0.030 0.000 1.162 209 L HN 0.726 nan 8.230 nan 0.000 0.435 210 S N 1.607 116.947 115.700 -0.600 0.000 2.672 210 S HA 0.595 5.069 4.470 0.006 0.000 0.271 210 S C -0.888 173.246 174.600 -0.777 0.000 1.171 210 S CA -0.119 57.510 58.200 -0.951 0.000 0.817 210 S CB 0.943 63.432 63.200 -1.186 0.000 1.150 210 S HN 0.899 nan 8.310 nan 0.000 0.478 211 T N 0.834 115.015 114.554 -0.621 0.000 2.940 211 T HA 0.315 4.669 4.350 0.006 0.000 0.309 211 T C -0.341 174.405 174.700 0.078 0.000 1.056 211 T CA -0.168 61.710 62.100 -0.369 0.000 1.137 211 T CB 0.219 68.690 68.868 -0.661 0.000 0.976 211 T HN 0.520 nan 8.240 nan 0.000 0.547 212 W N 3.074 124.363 121.300 -0.018 0.000 2.992 212 W HA 0.524 5.187 4.660 0.006 0.000 0.342 212 W C -0.186 176.432 176.519 0.165 0.000 1.176 212 W CA -1.716 55.684 57.345 0.091 0.000 1.118 212 W CB 1.613 31.117 29.460 0.073 0.000 1.457 212 W HN 0.899 nan 8.180 nan 0.000 0.573 213 I N 0.625 121.069 120.570 -0.210 0.000 3.060 213 I HA 0.473 4.647 4.170 0.006 0.000 0.285 213 I C 1.108 177.290 176.117 0.108 0.000 1.190 213 I CA 0.959 62.214 61.300 -0.074 0.000 1.363 213 I CB 0.147 38.005 38.000 -0.236 0.000 1.396 213 I HN 0.755 nan 8.210 nan 0.000 0.607 214 G N 2.339 111.174 108.800 0.058 0.000 2.160 214 G HA2 -0.044 3.920 3.960 0.006 0.000 0.251 214 G HA3 -0.044 3.920 3.960 0.006 0.000 0.251 214 G C 0.952 175.851 174.900 -0.002 0.000 1.008 214 G CA 0.279 45.406 45.100 0.046 0.000 0.724 214 G HN 2.256 nan 8.290 nan 0.000 0.514 215 G N -1.533 107.217 108.800 -0.083 0.000 2.249 215 G HA2 0.103 4.066 3.960 0.006 0.000 0.273 215 G HA3 0.103 4.066 3.960 0.006 0.000 0.273 215 G C 0.781 175.574 174.900 -0.180 0.000 1.036 215 G CA 1.576 46.419 45.100 -0.429 0.000 0.824 215 G HN 2.396 nan 8.290 nan 0.000 0.504 216 S N -1.349 114.442 115.700 0.153 0.000 2.753 216 S HA 0.936 5.409 4.470 0.006 0.000 0.302 216 S C 0.038 174.805 174.600 0.279 0.000 1.104 216 S CA 0.426 58.747 58.200 0.201 0.000 0.968 216 S CB 2.334 65.645 63.200 0.185 0.000 1.278 216 S HN 1.630 nan 8.310 nan 0.000 0.549 217 T N -1.688 112.942 114.554 0.127 0.000 2.900 217 T HA 0.844 5.198 4.350 0.006 0.000 0.303 217 T C -0.854 173.809 174.700 -0.061 0.000 1.142 217 T CA -1.065 61.025 62.100 -0.018 0.000 1.007 217 T CB 1.720 70.481 68.868 -0.178 0.000 1.156 217 T HN 1.206 nan 8.240 nan 0.000 0.490 218 R N -0.488 119.954 120.500 -0.096 0.000 2.728 218 R HA 0.746 5.090 4.340 0.006 0.000 0.274 218 R C -1.588 174.677 176.300 -0.058 0.000 1.030 218 R CA -0.952 55.041 56.100 -0.179 0.000 0.876 218 R CB 1.270 31.290 30.300 -0.468 0.000 1.259 218 R HN 0.596 nan 8.270 nan 0.000 0.468 219 S N 0.995 116.641 115.700 -0.089 0.000 2.442 219 S HA 0.707 5.181 4.470 0.006 0.000 0.297 219 S C -0.122 174.417 174.600 -0.102 0.000 1.131 219 S CA -0.751 57.448 58.200 -0.002 0.000 1.092 219 S CB 0.185 63.394 63.200 0.015 0.000 0.998 219 S HN 0.494 nan 8.310 nan 0.000 0.478 220 I N 0.849 121.354 120.570 -0.109 0.000 3.279 220 I HA 0.761 4.934 4.170 0.006 0.000 0.315 220 I C -0.760 175.320 176.117 -0.062 0.000 1.187 220 I CA -0.909 60.282 61.300 -0.182 0.000 0.953 220 I CB 2.115 39.902 38.000 -0.354 0.000 1.279 220 I HN 0.400 nan 8.210 nan 0.000 0.465 221 S N 0.315 115.969 115.700 -0.076 0.000 2.542 221 S HA 0.991 5.465 4.470 0.006 0.000 0.293 221 S C -0.291 174.177 174.600 -0.221 0.000 1.089 221 S CA -0.345 57.846 58.200 -0.015 0.000 0.961 221 S CB 1.744 64.978 63.200 0.057 0.000 1.062 221 S HN 1.322 nan 8.310 nan 0.000 0.483 222 G N 0.337 109.080 108.800 -0.094 0.000 2.340 222 G HA2 0.305 4.269 3.960 0.006 0.000 0.300 222 G HA3 0.305 4.269 3.960 0.006 0.000 0.300 222 G C 0.346 175.396 174.900 0.251 0.000 1.488 222 G CA -0.020 44.954 45.100 -0.211 0.000 0.878 222 G HN 0.711 nan 8.290 nan 0.000 0.618 223 T N -1.818 112.919 114.554 0.304 0.000 2.962 223 T HA -0.038 4.316 4.350 0.006 0.000 0.270 223 T C 2.319 177.107 174.700 0.146 0.000 1.088 223 T CA 2.293 64.533 62.100 0.234 0.000 1.127 223 T CB -0.163 68.805 68.868 0.167 0.000 0.883 223 T HN 0.492 nan 8.240 nan 0.000 0.493 224 S N 1.358 117.133 115.700 0.126 0.000 2.400 224 S HA -0.031 4.443 4.470 0.006 0.000 0.232 224 S C 1.782 176.434 174.600 0.086 0.000 1.025 224 S CA 1.476 59.747 58.200 0.120 0.000 0.993 224 S CB -0.410 62.906 63.200 0.193 0.000 0.808 224 S HN 0.394 nan 8.310 nan 0.000 0.478 225 M N 0.661 120.333 119.600 0.120 0.000 2.388 225 M HA 0.262 4.746 4.480 0.006 0.000 0.265 225 M C 2.142 178.592 176.300 0.249 0.000 1.088 225 M CA 0.713 56.116 55.300 0.171 0.000 1.134 225 M CB -0.698 32.021 32.600 0.199 0.000 1.384 225 M HN 0.284 nan 8.290 nan 0.000 0.447 226 A N -0.739 122.204 122.820 0.205 0.000 1.929 226 A HA -0.089 4.235 4.320 0.006 0.000 0.216 226 A C 2.245 179.931 177.584 0.169 0.000 1.176 226 A CA 1.936 54.077 52.037 0.174 0.000 0.628 226 A CB -1.141 17.927 19.000 0.113 0.000 0.816 226 A HN 0.424 nan 8.150 nan 0.000 0.444 227 T N 1.061 115.688 114.554 0.122 0.000 2.635 227 T HA -0.105 4.249 4.350 0.006 0.000 0.267 227 T C -0.266 174.483 174.700 0.082 0.000 1.040 227 T CA 1.866 64.018 62.100 0.087 0.000 1.156 227 T CB -1.148 67.764 68.868 0.074 0.000 0.863 227 T HN 0.495 nan 8.240 nan 0.000 0.430 228 P HA -0.066 nan 4.420 nan 0.000 0.223 228 P C 0.750 178.023 177.300 -0.044 0.000 1.151 228 P CA 1.290 64.387 63.100 -0.005 0.000 0.787 228 P CB -0.154 31.512 31.700 -0.058 0.000 0.788 229 H N -0.364 118.679 119.070 -0.044 0.000 2.321 229 H HA -0.082 4.478 4.556 0.006 0.000 0.300 229 H C 2.047 177.358 175.328 -0.028 0.000 1.087 229 H CA 1.522 57.526 56.048 -0.074 0.000 1.319 229 H CB -0.952 28.750 29.762 -0.100 0.000 1.379 229 H HN -0.117 nan 8.280 nan 0.000 0.501 230 V N 0.482 120.478 119.914 0.137 0.000 2.358 230 V HA -0.232 3.892 4.120 0.006 0.000 0.246 230 V C 2.544 178.690 176.094 0.086 0.000 1.047 230 V CA 1.518 63.880 62.300 0.103 0.000 1.035 230 V CB -0.946 30.930 31.823 0.087 0.000 0.658 230 V HN 0.582 nan 8.190 nan 0.000 0.452 231 A N 0.627 123.487 122.820 0.067 0.000 1.877 231 A HA -0.117 4.207 4.320 0.006 0.000 0.216 231 A C 2.420 180.036 177.584 0.053 0.000 1.186 231 A CA 2.053 54.126 52.037 0.059 0.000 0.620 231 A CB -1.252 17.777 19.000 0.049 0.000 0.822 231 A HN 0.522 nan 8.150 nan 0.000 0.443 232 G N -0.374 108.441 108.800 0.024 0.000 2.418 232 G HA2 -0.119 3.845 3.960 0.006 0.000 0.217 232 G HA3 -0.119 3.845 3.960 0.006 0.000 0.217 232 G C 1.482 176.427 174.900 0.075 0.000 1.158 232 G CA 1.165 46.274 45.100 0.015 0.000 0.771 232 G HN 0.473 nan 8.290 nan 0.000 0.545 233 L N 1.491 122.763 121.223 0.081 0.000 2.017 233 L HA 0.111 4.455 4.340 0.006 0.000 0.208 233 L C 3.079 180.076 176.870 0.212 0.000 1.073 233 L CA 2.159 57.085 54.840 0.143 0.000 0.745 233 L CB -0.843 41.292 42.059 0.128 0.000 0.894 233 L HN 0.243 nan 8.230 nan 0.000 0.432 234 A N -0.359 122.553 122.820 0.153 0.000 1.892 234 A HA -0.203 4.121 4.320 0.006 0.000 0.218 234 A C 2.481 180.135 177.584 0.116 0.000 1.188 234 A CA 2.316 54.433 52.037 0.133 0.000 0.631 234 A CB -1.356 17.706 19.000 0.103 0.000 0.822 234 A HN 0.605 nan 8.150 nan 0.000 0.447 235 A N -1.523 121.363 122.820 0.109 0.000 1.908 235 A HA -0.162 4.162 4.320 0.006 0.000 0.218 235 A C 2.162 179.813 177.584 0.111 0.000 1.181 235 A CA 1.831 53.920 52.037 0.086 0.000 0.627 235 A CB -0.931 18.108 19.000 0.065 0.000 0.818 235 A HN 0.828 nan 8.150 nan 0.000 0.445 236 Y N 0.506 120.823 120.300 0.028 0.000 2.128 236 Y HA -0.204 4.349 4.550 0.005 0.000 0.284 236 Y C 1.952 177.875 175.900 0.039 0.000 1.154 236 Y CA 2.109 60.234 58.100 0.041 0.000 1.149 236 Y CB -0.302 38.197 38.460 0.066 0.000 0.976 236 Y HN 0.217 nan 8.280 nan 0.000 0.505 237 L N -0.612 120.676 121.223 0.108 0.000 2.141 237 L HA -0.228 4.116 4.340 0.006 0.000 0.209 237 L C 2.482 179.279 176.870 -0.122 0.000 1.094 237 L CA 1.386 56.206 54.840 -0.034 0.000 0.763 237 L CB -0.471 41.639 42.059 0.085 0.000 0.908 237 L HN 0.344 nan 8.230 nan 0.000 0.437 238 M N -0.982 118.579 119.600 -0.065 0.000 2.117 238 M HA -0.173 4.311 4.480 0.006 0.000 0.262 238 M C 2.273 178.522 176.300 -0.085 0.000 1.065 238 M CA 1.813 57.070 55.300 -0.071 0.000 1.114 238 M CB -0.588 31.998 32.600 -0.024 0.000 1.361 238 M HN 0.143 nan 8.290 nan 0.000 0.408 239 T N 1.022 115.522 114.554 -0.090 0.000 2.788 239 T HA -0.069 4.285 4.350 0.006 0.000 0.268 239 T C 1.667 176.287 174.700 -0.133 0.000 1.044 239 T CA 1.040 63.082 62.100 -0.097 0.000 1.139 239 T CB -0.246 68.569 68.868 -0.088 0.000 0.867 239 T HN 0.331 nan 8.240 nan 0.000 0.454 240 L N 0.296 121.398 121.223 -0.202 0.000 2.552 240 L HA 0.165 4.509 4.340 0.006 0.000 0.227 240 L C 1.940 178.730 176.870 -0.134 0.000 1.146 240 L CA 0.472 55.199 54.840 -0.189 0.000 0.858 240 L CB -0.540 41.363 42.059 -0.259 0.000 0.969 240 L HN 0.499 nan 8.230 nan 0.000 0.451 241 G N -0.133 108.590 108.800 -0.129 0.000 2.143 241 G HA2 -0.282 3.681 3.960 0.006 0.000 0.248 241 G HA3 -0.282 3.681 3.960 0.006 0.000 0.248 241 G C 1.041 175.851 174.900 -0.149 0.000 0.991 241 G CA 0.312 45.343 45.100 -0.114 0.000 0.689 241 G HN 0.257 nan 8.290 nan 0.000 0.522 242 K N -0.688 119.581 120.400 -0.218 0.000 2.296 242 K HA 0.114 4.438 4.320 0.006 0.000 0.200 242 K C 1.167 177.445 176.600 -0.536 0.000 1.048 242 K CA 1.389 57.470 56.287 -0.344 0.000 0.966 242 K CB 0.243 32.509 32.500 -0.389 0.000 0.754 242 K HN 0.505 nan 8.250 nan 0.000 0.466 243 T N -0.364 113.944 114.554 -0.410 0.000 2.739 243 T HA 0.258 4.612 4.350 0.006 0.000 0.303 243 T C -1.316 173.293 174.700 -0.152 0.000 1.389 243 T CA -0.611 61.290 62.100 -0.332 0.000 1.001 243 T CB 1.758 70.348 68.868 -0.462 0.000 1.436 243 T HN 0.219 nan 8.240 nan 0.000 0.500 244 T N -0.702 113.802 114.554 -0.083 0.000 2.910 244 T HA 0.754 5.108 4.350 0.006 0.000 0.287 244 T C 1.585 176.279 174.700 -0.010 0.000 1.050 244 T CA -0.038 62.038 62.100 -0.039 0.000 1.011 244 T CB 1.057 69.910 68.868 -0.024 0.000 1.195 244 T HN 0.787 nan 8.240 nan 0.000 0.540 245 A N 0.552 123.375 122.820 0.003 0.000 1.940 245 A HA 0.167 4.491 4.320 0.006 0.000 0.219 245 A C 2.539 180.137 177.584 0.023 0.000 1.176 245 A CA 2.117 54.166 52.037 0.019 0.000 0.631 245 A CB -1.561 17.452 19.000 0.021 0.000 0.814 245 A HN 1.315 nan 8.150 nan 0.000 0.446 246 A N -0.268 122.562 122.820 0.016 0.000 1.969 246 A HA 0.011 4.334 4.320 0.006 0.000 0.218 246 A C 2.197 179.800 177.584 0.032 0.000 1.169 246 A CA 2.103 54.152 52.037 0.020 0.000 0.635 246 A CB -0.495 18.514 19.000 0.014 0.000 0.810 246 A HN 1.079 nan 8.150 nan 0.000 0.445 247 S N -1.989 113.733 115.700 0.037 0.000 2.603 247 S HA 0.542 5.016 4.470 0.006 0.000 0.232 247 S C 1.578 176.238 174.600 0.099 0.000 1.016 247 S CA 0.603 58.841 58.200 0.062 0.000 0.976 247 S CB 0.209 63.444 63.200 0.060 0.000 0.921 247 S HN 0.682 nan 8.310 nan 0.000 0.516 248 A N 1.089 123.958 122.820 0.082 0.000 1.933 248 A HA -0.080 4.244 4.320 0.006 0.000 0.218 248 A C 2.368 180.049 177.584 0.162 0.000 1.175 248 A CA 1.423 53.532 52.037 0.119 0.000 0.628 248 A CB -1.472 17.577 19.000 0.081 0.000 0.814 248 A HN 0.706 nan 8.150 nan 0.000 0.444 249 c N -0.634 118.035 118.600 0.114 0.000 2.432 249 c HA -0.082 4.492 4.570 0.006 0.000 0.277 249 c C 2.823 176.978 174.090 0.109 0.000 1.249 249 c CA 1.465 57.855 56.329 0.102 0.000 1.725 249 c CB -1.165 41.387 42.510 0.071 0.000 2.028 249 c HN 0.664 nan 8.230 nan 0.000 0.477 250 R N -1.214 119.352 120.500 0.109 0.000 2.081 250 R HA -0.160 4.184 4.340 0.006 0.000 0.235 250 R C 2.272 178.645 176.300 0.121 0.000 1.131 250 R CA 2.094 58.253 56.100 0.098 0.000 0.960 250 R CB -0.915 29.439 30.300 0.090 0.000 0.856 250 R HN 0.754 nan 8.270 nan 0.000 0.436 251 Y N 1.163 121.492 120.300 0.049 0.000 2.181 251 Y HA -0.180 4.374 4.550 0.006 0.000 0.288 251 Y C 2.051 177.992 175.900 0.069 0.000 1.146 251 Y CA 1.836 59.968 58.100 0.054 0.000 1.164 251 Y CB -0.204 38.285 38.460 0.049 0.000 0.982 251 Y HN 0.012 nan 8.280 nan 0.000 0.515 252 I N -0.085 120.589 120.570 0.175 0.000 2.226 252 I HA -0.336 3.838 4.170 0.006 0.000 0.245 252 I C 2.655 178.795 176.117 0.039 0.000 1.100 252 I CA 1.200 62.567 61.300 0.110 0.000 1.374 252 I CB -0.722 37.376 38.000 0.163 0.000 1.057 252 I HN 0.341 nan 8.210 nan 0.000 0.413 253 A N 0.415 123.263 122.820 0.046 0.000 1.902 253 A HA -0.242 4.082 4.320 0.006 0.000 0.217 253 A C 1.947 179.532 177.584 0.001 0.000 1.181 253 A CA 2.061 54.122 52.037 0.039 0.000 0.623 253 A CB -0.582 18.446 19.000 0.046 0.000 0.818 253 A HN 0.326 nan 8.150 nan 0.000 0.443 254 D N -0.565 119.806 120.400 -0.048 0.000 2.178 254 D HA -0.089 4.555 4.640 0.006 0.000 0.201 254 D C 1.872 178.106 176.300 -0.110 0.000 0.980 254 D CA 1.933 55.884 54.000 -0.082 0.000 0.842 254 D CB -0.271 40.458 40.800 -0.118 0.000 0.948 254 D HN 0.620 nan 8.370 nan 0.000 0.472 255 T N -2.535 111.915 114.554 -0.173 0.000 3.092 255 T HA 0.559 4.913 4.350 0.006 0.000 0.258 255 T C 0.702 175.446 174.700 0.073 0.000 1.031 255 T CA -0.288 61.737 62.100 -0.125 0.000 0.925 255 T CB 0.281 68.946 68.868 -0.339 0.000 1.036 255 T HN 0.058 nan 8.240 nan 0.000 0.544 256 A N 1.765 124.630 122.820 0.074 0.000 2.406 256 A HA 0.419 4.742 4.320 0.006 0.000 0.243 256 A C 0.217 177.870 177.584 0.115 0.000 1.082 256 A CA -0.566 51.555 52.037 0.140 0.000 0.786 256 A CB -0.294 18.765 19.000 0.100 0.000 1.029 256 A HN 0.605 nan 8.150 nan 0.000 0.495 257 N N 0.538 119.277 118.700 0.065 0.000 2.468 257 N HA 0.241 4.985 4.740 0.006 0.000 0.265 257 N C -0.683 174.818 175.510 -0.015 0.000 1.199 257 N CA 0.407 53.422 53.050 -0.058 0.000 0.928 257 N CB 0.448 38.849 38.487 -0.145 0.000 1.059 257 N HN 0.499 nan 8.380 nan 0.000 0.467 258 K N 1.266 121.652 120.400 -0.023 0.000 2.206 258 K HA 0.402 4.726 4.320 0.006 0.000 0.264 258 K C 0.719 177.302 176.600 -0.029 0.000 0.967 258 K CA -0.714 55.566 56.287 -0.013 0.000 0.844 258 K CB 1.765 34.263 32.500 -0.004 0.000 1.099 258 K HN 0.695 nan 8.250 nan 0.000 0.441 259 G N 2.450 111.230 108.800 -0.034 0.000 2.159 259 G HA2 -0.251 3.713 3.960 0.006 0.000 0.256 259 G HA3 -0.251 3.713 3.960 0.006 0.000 0.256 259 G C 0.328 175.197 174.900 -0.052 0.000 0.977 259 G CA 0.305 45.380 45.100 -0.041 0.000 0.652 259 G HN 0.705 nan 8.290 nan 0.000 0.531 260 D N -0.052 120.312 120.400 -0.059 0.000 2.277 260 D HA 0.133 4.777 4.640 0.006 0.000 0.208 260 D C 1.707 177.962 176.300 -0.075 0.000 0.962 260 D CA 0.462 54.426 54.000 -0.060 0.000 0.865 260 D CB 0.107 40.873 40.800 -0.057 0.000 0.939 260 D HN 0.543 nan 8.370 nan 0.000 0.510 261 L N 0.432 121.587 121.223 -0.112 0.000 2.375 261 L HA 0.268 4.612 4.340 0.006 0.000 0.271 261 L C 0.611 177.394 176.870 -0.145 0.000 1.107 261 L CA -0.284 54.459 54.840 -0.161 0.000 0.806 261 L CB 1.463 43.340 42.059 -0.302 0.000 1.146 261 L HN -0.242 nan 8.230 nan 0.000 0.447 262 S N 0.625 116.244 115.700 -0.135 0.000 2.718 262 S HA 0.345 4.819 4.470 0.006 0.000 0.300 262 S C 0.092 174.613 174.600 -0.132 0.000 1.117 262 S CA -0.620 57.514 58.200 -0.110 0.000 1.002 262 S CB 1.299 64.452 63.200 -0.079 0.000 1.092 262 S HN 0.765 nan 8.310 nan 0.000 0.542 263 N N 0.107 118.742 118.700 -0.107 0.000 2.741 263 N HA -0.134 4.610 4.740 0.006 0.000 0.250 263 N C -0.961 174.463 175.510 -0.142 0.000 1.115 263 N CA 0.500 53.484 53.050 -0.111 0.000 0.724 263 N CB -1.363 37.064 38.487 -0.100 0.000 1.090 263 N HN 0.408 nan 8.380 nan 0.000 0.558 264 I N 1.188 121.670 120.570 -0.147 0.000 2.312 264 I HA 0.255 4.429 4.170 0.006 0.000 0.291 264 I C -1.618 174.439 176.117 -0.101 0.000 1.031 264 I CA -1.965 59.247 61.300 -0.146 0.000 1.293 264 I CB 0.278 38.176 38.000 -0.170 0.000 1.403 264 I HN -0.183 nan 8.210 nan 0.000 0.484 265 P HA 0.110 nan 4.420 nan 0.000 0.271 265 P C -0.252 177.058 177.300 0.016 0.000 1.218 265 P CA -0.333 62.700 63.100 -0.112 0.000 0.780 265 P CB 0.437 31.939 31.700 -0.331 0.000 0.901 266 F N 1.737 121.660 119.950 -0.047 0.000 2.607 266 F HA 0.255 4.786 4.527 0.007 0.000 0.374 266 F C 1.628 177.445 175.800 0.027 0.000 1.104 266 F CA 2.168 60.164 58.000 -0.007 0.000 1.296 266 F CB -0.030 38.966 39.000 -0.006 0.000 1.085 266 F HN 0.669 nan 8.300 nan 0.000 0.584 267 G N 2.680 111.190 108.800 -0.482 0.000 2.213 267 G HA2 -0.227 3.736 3.960 0.006 0.000 0.236 267 G HA3 -0.227 3.736 3.960 0.006 0.000 0.236 267 G C 0.188 175.042 174.900 -0.076 0.000 0.991 267 G CA 0.043 45.007 45.100 -0.228 0.000 0.629 267 G HN 0.813 nan 8.290 nan 0.000 0.517 268 T N 1.717 116.251 114.554 -0.034 0.000 2.829 268 T HA 0.584 4.938 4.350 0.006 0.000 0.282 268 T C 0.744 175.475 174.700 0.052 0.000 0.990 268 T CA 0.129 62.277 62.100 0.081 0.000 1.028 268 T CB 2.174 71.157 68.868 0.193 0.000 0.951 268 T HN 1.357 nan 8.240 nan 0.000 0.460 269 V N 2.075 122.057 119.914 0.113 0.000 2.763 269 V HA 0.243 4.367 4.120 0.006 0.000 0.306 269 V C 0.362 176.532 176.094 0.127 0.000 1.059 269 V CA -0.476 61.884 62.300 0.099 0.000 1.138 269 V CB 0.095 31.989 31.823 0.119 0.000 0.940 269 V HN 0.958 nan 8.190 nan 0.000 0.489 270 N N 3.896 122.615 118.700 0.032 0.000 2.955 270 N HA 0.594 5.338 4.740 0.006 0.000 0.242 270 N C -1.166 174.352 175.510 0.014 0.000 1.123 270 N CA -0.470 52.560 53.050 -0.033 0.000 0.949 270 N CB 0.205 38.650 38.487 -0.070 0.000 1.214 270 N HN 0.788 nan 8.380 nan 0.000 0.504 271 L N 2.594 123.877 121.223 0.100 0.000 2.470 271 L HA 0.510 4.854 4.340 0.006 0.000 0.268 271 L C -1.394 175.585 176.870 0.181 0.000 0.964 271 L CA -0.950 53.961 54.840 0.119 0.000 0.839 271 L CB 2.022 44.158 42.059 0.128 0.000 1.276 271 L HN 0.273 nan 8.230 nan 0.000 0.403 272 L N 3.102 124.400 121.223 0.124 0.000 2.356 272 L HA 0.794 5.138 4.340 0.006 0.000 0.277 272 L C 0.199 177.161 176.870 0.152 0.000 0.996 272 L CA -0.175 54.752 54.840 0.145 0.000 0.822 272 L CB 1.753 43.862 42.059 0.083 0.000 1.256 272 L HN 0.687 nan 8.230 nan 0.000 0.413 273 A N 4.136 127.052 122.820 0.159 0.000 2.565 273 A HA 0.305 4.629 4.320 0.006 0.000 0.237 273 A C -1.215 176.515 177.584 0.243 0.000 1.053 273 A CA 0.553 52.691 52.037 0.169 0.000 0.755 273 A CB -0.371 18.707 19.000 0.130 0.000 0.980 273 A HN 0.782 nan 8.150 nan 0.000 0.506 274 Y N 2.652 123.006 120.300 0.090 0.000 2.441 274 Y HA 0.378 4.931 4.550 0.005 0.000 0.334 274 Y C 0.305 176.290 175.900 0.143 0.000 1.061 274 Y CA -1.563 56.599 58.100 0.104 0.000 1.032 274 Y CB 1.357 39.868 38.460 0.084 0.000 1.266 274 Y HN 0.711 nan 8.280 nan 0.000 0.441 275 N N 2.651 121.217 118.700 -0.224 0.000 2.412 275 N HA -0.030 4.713 4.740 0.006 0.000 0.184 275 N C -0.059 175.291 175.510 -0.266 0.000 1.101 275 N CA 0.892 53.868 53.050 -0.123 0.000 0.881 275 N CB -0.270 38.217 38.487 0.001 0.000 0.969 275 N HN 0.717 nan 8.380 nan 0.000 0.459 276 N N -0.663 117.421 118.700 -1.026 0.000 2.716 276 N HA -0.279 4.465 4.740 0.006 0.000 0.250 276 N C -1.385 174.048 175.510 -0.128 0.000 1.033 276 N CA 0.297 52.962 53.050 -0.643 0.000 0.727 276 N CB -2.082 36.246 38.487 -0.264 0.000 0.950 276 N HN 0.628 nan 8.380 nan 0.000 0.541 277 Y N 0.677 120.887 120.300 -0.150 0.000 2.335 277 Y HA 0.396 4.948 4.550 0.003 0.000 0.331 277 Y C 0.056 175.947 175.900 -0.015 0.000 1.094 277 Y CA 0.010 58.110 58.100 0.001 0.000 1.253 277 Y CB 0.663 39.164 38.460 0.069 0.000 1.203 277 Y HN 0.161 nan 8.280 nan 0.000 0.508 278 Q N 5.170 124.564 119.800 -0.676 0.000 2.304 278 Q HA 0.495 4.839 4.340 0.006 0.000 0.270 278 Q C -0.559 174.930 176.000 -0.852 0.000 1.035 278 Q CA -0.708 54.739 55.803 -0.593 0.000 0.781 278 Q CB 2.078 30.657 28.738 -0.265 0.000 1.261 278 Q HN 0.942 nan 8.270 nan 0.000 0.444 279 A N 0.000 122.418 122.820 -0.670 0.000 2.254 279 A HA 0.000 4.324 4.320 0.006 0.000 0.244 279 A CA 0.000 51.806 52.037 -0.385 0.000 0.836 279 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486