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 2b69_1_A DATA FIRST_RESID 4 DATA SEQUENCE RKRILITGGA GFVGSHLTDK LXXDGHEVTV VDNFFTGRKR NVEHWIGHEN DATA SEQUENCE FELINHDVVE PLYIEVDQIY HLASPASPPN YXYNPIKTLK TNTIGTLNXL DATA SEQUENCE GLAKRVGARL LLASTSEVYG DPEVHPQSED YWGHVNPIGP RACYDEGKRV DATA SEQUENCE AETXCYAYXK QEGVEVRVAR IFNTFGPRXH XNDGRVVSNF ILQALQGEPL DATA SEQUENCE TVYGSGSQTR AFQYVSDLVN GLVALXNSNV SSPVNLGNPE EHTILEFAQL DATA SEQUENCE IKNLVGSGSE IQFLSEAQDD PQKRKPDIKK AKLXLGWEPV VPLEEGLNKA DATA SEQUENCE IHYFRKELEY QA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.421 176.300 0.202 0.000 0.893 4 R CA 0.000 56.196 56.100 0.161 0.000 0.921 4 R CB 0.000 30.326 30.300 0.043 0.000 0.687 5 K N 1.243 121.847 120.400 0.340 0.000 2.435 5 K HA 0.635 4.955 4.320 0.001 0.000 0.251 5 K C -0.792 175.851 176.600 0.071 0.000 0.954 5 K CA -1.114 55.237 56.287 0.107 0.000 0.820 5 K CB 2.802 35.270 32.500 -0.053 0.000 1.292 5 K HN 0.545 nan 8.250 nan 0.000 0.436 6 R N 1.822 122.330 120.500 0.014 0.000 2.202 6 R HA 0.411 4.751 4.340 0.001 0.000 0.334 6 R C -0.400 175.881 176.300 -0.032 0.000 1.036 6 R CA -0.176 55.922 56.100 -0.004 0.000 0.878 6 R CB 0.256 30.548 30.300 -0.013 0.000 1.067 6 R HN 0.420 nan 8.270 nan 0.000 0.457 7 I N 4.157 124.710 120.570 -0.028 0.000 2.436 7 I HA 0.236 4.407 4.170 0.001 0.000 0.289 7 I C -0.855 175.253 176.117 -0.014 0.000 1.010 7 I CA -1.206 60.084 61.300 -0.016 0.000 1.098 7 I CB 1.865 39.868 38.000 0.005 0.000 1.266 7 I HN 0.315 nan 8.210 nan 0.000 0.434 8 L N 8.128 129.344 121.223 -0.010 0.000 2.289 8 L HA 0.581 4.921 4.340 0.001 0.000 0.285 8 L C -0.773 176.121 176.870 0.040 0.000 1.049 8 L CA 0.081 54.908 54.840 -0.022 0.000 0.804 8 L CB 0.953 42.977 42.059 -0.058 0.000 1.195 8 L HN 0.411 nan 8.230 nan 0.000 0.428 9 I N 4.676 125.257 120.570 0.018 0.000 2.390 9 I HA 0.256 4.426 4.170 0.001 0.000 0.283 9 I C 0.128 176.261 176.117 0.026 0.000 1.016 9 I CA -0.580 60.746 61.300 0.044 0.000 1.151 9 I CB 1.484 39.479 38.000 -0.008 0.000 1.293 9 I HN 0.685 nan 8.210 nan 0.000 0.458 10 T N 1.525 116.118 114.554 0.064 0.000 2.907 10 T HA 0.441 4.791 4.350 0.001 0.000 0.298 10 T C 1.188 175.905 174.700 0.029 0.000 1.017 10 T CA 0.292 62.432 62.100 0.066 0.000 1.118 10 T CB 1.496 70.472 68.868 0.180 0.000 0.948 10 T HN 1.029 nan 8.240 nan 0.000 0.531 11 G N 1.750 110.549 108.800 -0.002 0.000 2.153 11 G HA2 -0.201 3.760 3.960 0.001 0.000 0.252 11 G HA3 -0.201 3.760 3.960 0.001 0.000 0.252 11 G C 0.995 175.893 174.900 -0.003 0.000 0.994 11 G CA 0.242 45.335 45.100 -0.011 0.000 0.698 11 G HN 1.459 nan 8.290 nan 0.000 0.521 12 G N -0.244 108.554 108.800 -0.002 0.000 2.559 12 G HA2 0.316 4.276 3.960 0.001 0.000 0.216 12 G HA3 0.316 4.276 3.960 0.001 0.000 0.216 12 G C 1.464 176.400 174.900 0.060 0.000 1.126 12 G CA 1.568 46.680 45.100 0.020 0.000 0.778 12 G HN 1.576 nan 8.290 nan 0.000 0.543 13 A N 0.059 122.917 122.820 0.065 0.000 2.307 13 A HA 0.607 4.928 4.320 0.001 0.000 0.218 13 A C 1.464 179.132 177.584 0.140 0.000 1.228 13 A CA 0.590 52.711 52.037 0.139 0.000 0.857 13 A CB -0.050 19.089 19.000 0.232 0.000 0.897 13 A HN 0.446 nan 8.150 nan 0.000 0.495 14 G N -1.671 107.190 108.800 0.101 0.000 2.510 14 G HA2 0.354 4.314 3.960 0.001 0.000 0.280 14 G HA3 0.354 4.314 3.960 0.001 0.000 0.280 14 G C 0.657 175.654 174.900 0.161 0.000 1.386 14 G CA -0.029 45.154 45.100 0.139 0.000 1.047 14 G HN 0.213 nan 8.290 nan 0.000 0.527 15 F N -0.181 119.810 119.950 0.068 0.000 2.010 15 F HA -0.133 4.395 4.527 0.001 0.000 0.296 15 F C 2.534 178.406 175.800 0.120 0.000 1.146 15 F CA 2.165 60.210 58.000 0.076 0.000 1.181 15 F CB -0.730 38.315 39.000 0.075 0.000 0.965 15 F HN 0.035 nan 8.300 nan 0.000 0.480 16 V N 0.964 120.553 119.914 -0.543 0.000 2.358 16 V HA -0.160 3.960 4.120 0.001 0.000 0.246 16 V C 2.820 178.784 176.094 -0.217 0.000 1.047 16 V CA 1.870 63.840 62.300 -0.549 0.000 1.035 16 V CB -1.770 29.821 31.823 -0.386 0.000 0.658 16 V HN 0.613 nan 8.190 nan 0.000 0.452 17 G N 0.402 109.132 108.800 -0.117 0.000 2.442 17 G HA2 -0.291 3.670 3.960 0.001 0.000 0.219 17 G HA3 -0.291 3.670 3.960 0.001 0.000 0.219 17 G C 1.870 176.739 174.900 -0.052 0.000 1.141 17 G CA 1.449 46.505 45.100 -0.073 0.000 0.763 17 G HN 0.648 nan 8.290 nan 0.000 0.554 18 S N -0.205 115.469 115.700 -0.043 0.000 2.383 18 S HA -0.117 4.353 4.470 0.001 0.000 0.227 18 S C 2.036 176.577 174.600 -0.098 0.000 1.026 18 S CA 1.291 59.463 58.200 -0.046 0.000 0.981 18 S CB -0.660 62.510 63.200 -0.049 0.000 0.818 18 S HN 0.535 nan 8.310 nan 0.000 0.472 19 H N 0.644 119.673 119.070 -0.068 0.000 2.395 19 H HA 0.110 4.667 4.556 0.001 0.000 0.299 19 H C 2.186 177.462 175.328 -0.086 0.000 1.070 19 H CA 1.412 57.414 56.048 -0.077 0.000 1.356 19 H CB -0.354 29.298 29.762 -0.183 0.000 1.401 19 H HN 0.374 nan 8.280 nan 0.000 0.524 20 L N 0.870 122.067 121.223 -0.042 0.000 2.056 20 L HA -0.118 4.222 4.340 0.001 0.000 0.207 20 L C 2.268 179.049 176.870 -0.148 0.000 1.078 20 L CA 1.587 56.337 54.840 -0.150 0.000 0.749 20 L CB -0.789 41.109 42.059 -0.268 0.000 0.901 20 L HN 0.063 nan 8.230 nan 0.000 0.433 21 T N -0.201 114.292 114.554 -0.102 0.000 2.665 21 T HA -0.206 4.145 4.350 0.001 0.000 0.268 21 T C 1.488 176.104 174.700 -0.141 0.000 1.035 21 T CA 1.712 63.746 62.100 -0.108 0.000 1.151 21 T CB -0.434 68.426 68.868 -0.013 0.000 0.862 21 T HN 0.421 nan 8.240 nan 0.000 0.438 22 D N 0.745 121.189 120.400 0.073 0.000 2.116 22 D HA -0.098 4.543 4.640 0.001 0.000 0.193 22 D C 2.098 178.450 176.300 0.088 0.000 0.998 22 D CA 1.162 55.317 54.000 0.259 0.000 0.836 22 D CB -0.314 40.681 40.800 0.325 0.000 0.951 22 D HN 0.395 nan 8.370 nan 0.000 0.449 23 K N 0.082 120.502 120.400 0.034 0.000 2.026 23 K HA -0.097 4.223 4.320 0.001 0.000 0.208 23 K C 1.122 177.711 176.600 -0.018 0.000 1.048 23 K CA 0.557 56.854 56.287 0.018 0.000 0.929 23 K CB -0.097 32.404 32.500 0.002 0.000 0.713 23 K HN 0.055 nan 8.250 nan 0.000 0.439 28 G N 0.868 109.509 108.800 -0.264 0.000 2.144 28 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 28 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 28 G C 0.183 174.924 174.900 -0.265 0.000 0.988 28 G CA -0.191 44.768 45.100 -0.235 0.000 0.659 28 G HN 0.365 nan 8.290 nan 0.000 0.522 29 H N 0.562 119.596 119.070 -0.061 0.000 2.546 29 H HA 0.406 4.962 4.556 0.001 0.000 0.365 29 H C 0.244 175.536 175.328 -0.060 0.000 1.220 29 H CA 0.013 56.032 56.048 -0.049 0.000 1.386 29 H CB 0.708 30.442 29.762 -0.046 0.000 1.510 29 H HN 0.407 nan 8.280 nan 0.000 0.591 30 E N 1.270 121.532 120.200 0.105 0.000 2.044 30 E HA 0.276 4.626 4.350 0.001 0.000 0.282 30 E C -0.782 175.822 176.600 0.007 0.000 1.031 30 E CA -0.423 56.002 56.400 0.040 0.000 0.824 30 E CB 1.060 30.781 29.700 0.035 0.000 1.076 30 E HN 0.142 nan 8.360 nan 0.000 0.395 31 V N 3.544 123.445 119.914 -0.021 0.000 2.398 31 V HA 0.243 4.363 4.120 0.001 0.000 0.286 31 V C 0.094 176.101 176.094 -0.145 0.000 1.026 31 V CA -0.599 61.671 62.300 -0.050 0.000 0.868 31 V CB 1.796 33.597 31.823 -0.035 0.000 0.982 31 V HN 0.619 nan 8.190 nan 0.000 0.443 32 T N 4.633 119.093 114.554 -0.156 0.000 2.758 32 T HA 0.516 4.866 4.350 0.001 0.000 0.285 32 T C -0.253 174.333 174.700 -0.190 0.000 0.981 32 T CA -0.319 61.640 62.100 -0.235 0.000 0.965 32 T CB 1.498 70.268 68.868 -0.162 0.000 0.927 32 T HN 0.334 nan 8.240 nan 0.000 0.448 33 V N 4.361 124.122 119.914 -0.254 0.000 2.394 33 V HA 0.433 4.554 4.120 0.001 0.000 0.282 33 V C -0.049 175.986 176.094 -0.097 0.000 1.031 33 V CA -0.630 61.603 62.300 -0.111 0.000 0.881 33 V CB 1.713 33.535 31.823 -0.002 0.000 0.982 33 V HN 0.653 nan 8.190 nan 0.000 0.451 34 V N 4.759 124.634 119.914 -0.064 0.000 2.417 34 V HA 0.604 4.724 4.120 0.001 0.000 0.291 34 V C -0.502 175.541 176.094 -0.085 0.000 1.024 34 V CA -0.250 62.020 62.300 -0.051 0.000 0.861 34 V CB 1.718 33.526 31.823 -0.024 0.000 0.985 34 V HN 0.953 nan 8.190 nan 0.000 0.436 35 D N 2.910 123.192 120.400 -0.196 0.000 2.717 35 D HA 0.210 4.850 4.640 0.001 0.000 0.223 35 D C -0.255 175.694 176.300 -0.584 0.000 1.240 35 D CA -0.344 53.416 54.000 -0.399 0.000 0.801 35 D CB 2.319 42.766 40.800 -0.588 0.000 1.556 35 D HN 0.560 nan 8.370 nan 0.000 0.462 36 N N 1.795 120.254 118.700 -0.402 0.000 2.236 36 N HA 0.018 4.758 4.740 0.001 0.000 0.196 36 N C 0.404 175.903 175.510 -0.017 0.000 1.114 36 N CA -0.044 52.890 53.050 -0.194 0.000 0.859 36 N CB -0.326 38.133 38.487 -0.047 0.000 0.982 36 N HN 0.461 nan 8.380 nan 0.000 0.493 37 F N -1.284 118.743 119.950 0.128 0.000 3.057 37 F HA -0.258 4.270 4.527 0.001 0.000 0.287 37 F C 0.926 176.814 175.800 0.146 0.000 0.834 37 F CA 0.158 58.229 58.000 0.119 0.000 1.147 37 F CB -2.635 36.421 39.000 0.093 0.000 1.245 37 F HN 0.098 nan 8.300 nan 0.000 0.509 38 F N 1.960 121.966 119.950 0.094 0.000 2.102 38 F HA -0.145 4.382 4.527 0.001 0.000 0.298 38 F C 2.289 178.108 175.800 0.031 0.000 1.105 38 F CA 2.451 60.485 58.000 0.056 0.000 1.239 38 F CB -0.264 38.757 39.000 0.034 0.000 0.991 38 F HN 0.170 nan 8.300 nan 0.000 0.474 39 T N -3.355 111.153 114.554 -0.077 0.000 2.969 39 T HA 0.440 4.790 4.350 0.001 0.000 0.258 39 T C 1.071 175.785 174.700 0.023 0.000 0.962 39 T CA 0.237 62.232 62.100 -0.174 0.000 0.903 39 T CB -0.448 68.319 68.868 -0.169 0.000 1.177 39 T HN 0.287 nan 8.240 nan 0.000 0.511 40 G N 1.638 110.514 108.800 0.127 0.000 2.568 40 G HA2 0.718 4.679 3.960 0.001 0.000 0.293 40 G HA3 0.718 4.679 3.960 0.001 0.000 0.293 40 G C -0.838 174.266 174.900 0.340 0.000 1.347 40 G CA -1.277 43.948 45.100 0.208 0.000 1.039 40 G HN 0.746 nan 8.290 nan 0.000 0.523 41 R N -1.373 119.358 120.500 0.386 0.000 2.629 41 R HA 0.386 4.727 4.340 0.001 0.000 0.266 41 R C 0.315 176.785 176.300 0.283 0.000 1.051 41 R CA -0.876 55.422 56.100 0.331 0.000 0.895 41 R CB 1.558 31.973 30.300 0.192 0.000 1.246 41 R HN 0.525 nan 8.270 nan 0.000 0.459 42 K N 1.229 121.667 120.400 0.063 0.000 2.152 42 K HA -0.142 4.178 4.320 0.001 0.000 0.206 42 K C 1.840 178.492 176.600 0.087 0.000 1.048 42 K CA 1.771 58.097 56.287 0.065 0.000 0.933 42 K CB 0.039 32.450 32.500 -0.148 0.000 0.721 42 K HN 0.594 nan 8.250 nan 0.000 0.447 43 R N 0.465 121.003 120.500 0.063 0.000 2.159 43 R HA -0.127 4.214 4.340 0.001 0.000 0.237 43 R C 1.407 177.765 176.300 0.096 0.000 1.131 43 R CA 1.614 57.754 56.100 0.067 0.000 0.982 43 R CB -0.099 30.236 30.300 0.058 0.000 0.868 43 R HN 0.280 nan 8.270 nan 0.000 0.453 44 N N -0.159 118.613 118.700 0.119 0.000 2.381 44 N HA -0.102 4.639 4.740 0.001 0.000 0.182 44 N C 1.199 176.767 175.510 0.097 0.000 1.025 44 N CA 1.427 54.546 53.050 0.115 0.000 0.888 44 N CB 0.389 38.948 38.487 0.120 0.000 0.965 44 N HN 0.284 nan 8.380 nan 0.000 0.438 45 V N -2.043 117.890 119.914 0.032 0.000 3.252 45 V HA 0.220 4.341 4.120 0.001 0.000 0.320 45 V C 1.515 177.392 176.094 -0.361 0.000 1.459 45 V CA -0.128 62.060 62.300 -0.185 0.000 1.095 45 V CB -0.160 31.701 31.823 0.063 0.000 0.997 45 V HN 0.126 nan 8.190 nan 0.000 0.469 46 E N 1.786 121.895 120.200 -0.151 0.000 2.204 46 E HA -0.312 4.039 4.350 0.001 0.000 0.195 46 E C 1.893 178.391 176.600 -0.169 0.000 0.990 46 E CA 1.797 58.147 56.400 -0.083 0.000 0.821 46 E CB -0.778 28.926 29.700 0.006 0.000 0.750 46 E HN 0.884 nan 8.360 nan 0.000 0.477 47 H N -0.790 118.136 119.070 -0.241 0.000 2.518 47 H HA -0.098 4.458 4.556 0.001 0.000 0.289 47 H C 0.704 175.725 175.328 -0.512 0.000 1.051 47 H CA 1.037 56.843 56.048 -0.403 0.000 1.280 47 H CB -0.663 28.767 29.762 -0.553 0.000 1.380 47 H HN 0.405 nan 8.280 nan 0.000 0.566 48 W N 1.217 122.168 121.300 -0.581 0.000 3.114 48 W HA 0.326 4.987 4.660 0.000 0.000 0.279 48 W C 0.547 176.869 176.519 -0.330 0.000 1.277 48 W CA -0.722 56.249 57.345 -0.624 0.000 1.630 48 W CB 0.438 29.069 29.460 -1.381 0.000 1.087 48 W HN -0.095 nan 8.180 nan 0.000 0.637 49 I N 1.765 122.349 120.570 0.022 0.000 2.662 49 I HA 0.085 4.255 4.170 0.001 0.000 0.285 49 I C 1.475 177.720 176.117 0.212 0.000 1.161 49 I CA 1.534 62.984 61.300 0.250 0.000 1.415 49 I CB 0.010 38.121 38.000 0.185 0.000 1.385 49 I HN 0.379 nan 8.210 nan 0.000 0.552 50 G N 4.151 113.110 108.800 0.264 0.000 2.232 50 G HA2 -0.234 3.726 3.960 0.001 0.000 0.226 50 G HA3 -0.234 3.726 3.960 0.001 0.000 0.226 50 G C 0.438 175.468 174.900 0.217 0.000 0.996 50 G CA -0.405 44.808 45.100 0.190 0.000 0.626 50 G HN 0.687 nan 8.290 nan 0.000 0.509 51 H N 2.049 121.249 119.070 0.217 0.000 2.815 51 H HA 0.352 4.908 4.556 0.001 0.000 0.350 51 H C 1.962 177.402 175.328 0.187 0.000 1.080 51 H CA 1.161 57.340 56.048 0.217 0.000 1.433 51 H CB 1.230 31.181 29.762 0.315 0.000 1.432 51 H HN 0.440 nan 8.280 nan 0.000 0.592 52 E N 2.597 122.847 120.200 0.084 0.000 2.209 52 E HA -0.172 4.178 4.350 0.001 0.000 0.196 52 E C 0.509 177.251 176.600 0.237 0.000 0.993 52 E CA 1.479 57.954 56.400 0.125 0.000 0.819 52 E CB -0.215 29.491 29.700 0.009 0.000 0.745 52 E HN 0.691 nan 8.360 nan 0.000 0.477 53 N N -0.465 118.514 118.700 0.465 0.000 2.270 53 N HA 0.259 4.999 4.740 0.001 0.000 0.198 53 N C -1.086 174.535 175.510 0.185 0.000 1.117 53 N CA -0.059 53.142 53.050 0.251 0.000 0.845 53 N CB 0.211 38.803 38.487 0.176 0.000 0.980 53 N HN 0.401 nan 8.380 nan 0.000 0.486 54 F N 0.897 120.892 119.950 0.075 0.000 2.520 54 F HA 0.458 4.985 4.527 0.001 0.000 0.322 54 F C -0.531 175.295 175.800 0.042 0.000 1.103 54 F CA -0.985 57.017 58.000 0.003 0.000 0.926 54 F CB 1.733 40.746 39.000 0.022 0.000 1.154 54 F HN -0.198 nan 8.300 nan 0.000 0.453 55 E N 5.405 125.128 120.200 -0.795 0.000 2.292 55 E HA 0.462 4.813 4.350 0.001 0.000 0.272 55 E C -2.229 173.836 176.600 -0.891 0.000 0.881 55 E CA -1.034 54.990 56.400 -0.626 0.000 0.754 55 E CB 2.134 31.670 29.700 -0.275 0.000 1.201 55 E HN 0.661 nan 8.360 nan 0.000 0.425 56 L N 5.886 126.819 121.223 -0.483 0.000 2.287 56 L HA 0.552 4.893 4.340 0.001 0.000 0.287 56 L C -1.431 175.418 176.870 -0.034 0.000 1.022 56 L CA -0.286 54.444 54.840 -0.184 0.000 0.814 56 L CB 1.088 43.224 42.059 0.128 0.000 1.217 56 L HN 0.528 nan 8.230 nan 0.000 0.420 57 I N 4.712 125.269 120.570 -0.021 0.000 2.389 57 I HA 0.319 4.489 4.170 0.001 0.000 0.288 57 I C -0.211 175.960 176.117 0.091 0.000 0.999 57 I CA -0.729 60.589 61.300 0.030 0.000 1.129 57 I CB 1.546 39.529 38.000 -0.028 0.000 1.288 57 I HN 0.562 nan 8.210 nan 0.000 0.444 58 N N 6.042 124.847 118.700 0.174 0.000 2.402 58 N HA 0.082 4.823 4.740 0.001 0.000 0.259 58 N C -1.095 174.516 175.510 0.168 0.000 1.167 58 N CA 0.445 53.625 53.050 0.218 0.000 0.949 58 N CB -0.149 38.529 38.487 0.320 0.000 1.212 58 N HN 0.608 nan 8.380 nan 0.000 0.493 59 H N 0.944 120.000 119.070 -0.023 0.000 3.086 59 H HA 0.219 4.776 4.556 0.001 0.000 0.353 59 H C -1.757 173.542 175.328 -0.048 0.000 1.134 59 H CA -0.777 55.257 56.048 -0.023 0.000 1.248 59 H CB 1.020 30.765 29.762 -0.028 0.000 1.878 59 H HN 0.306 nan 8.280 nan 0.000 0.527 60 D N 4.043 124.130 120.400 -0.522 0.000 2.280 60 D HA 0.066 4.706 4.640 0.001 0.000 0.243 60 D C 1.538 177.635 176.300 -0.338 0.000 1.129 60 D CA -0.152 53.657 54.000 -0.319 0.000 0.848 60 D CB 1.587 42.243 40.800 -0.240 0.000 1.107 60 D HN 0.458 nan 8.370 nan 0.000 0.471 61 V N 2.673 122.549 119.914 -0.064 0.000 2.867 61 V HA -0.190 3.930 4.120 0.001 0.000 0.260 61 V C 1.993 178.082 176.094 -0.009 0.000 1.099 61 V CA 1.632 63.959 62.300 0.044 0.000 1.122 61 V CB -1.301 30.574 31.823 0.087 0.000 0.708 61 V HN 0.528 nan 8.190 nan 0.000 0.490 62 V N -1.784 118.093 119.914 -0.062 0.000 2.970 62 V HA 0.101 4.222 4.120 0.001 0.000 0.260 62 V C 0.956 177.021 176.094 -0.048 0.000 1.100 62 V CA 0.844 63.111 62.300 -0.055 0.000 1.122 62 V CB -0.833 30.952 31.823 -0.064 0.000 0.721 62 V HN 0.594 nan 8.190 nan 0.000 0.483 63 E N 1.580 121.735 120.200 -0.074 0.000 2.216 63 E HA 0.445 4.796 4.350 0.001 0.000 0.279 63 E C -2.652 174.032 176.600 0.140 0.000 0.997 63 E CA -2.799 53.591 56.400 -0.017 0.000 0.817 63 E CB 0.918 30.541 29.700 -0.129 0.000 1.096 63 E HN 0.300 nan 8.360 nan 0.000 0.393 64 P HA 0.030 nan 4.420 nan 0.000 0.266 64 P C -0.626 176.737 177.300 0.105 0.000 1.195 64 P CA -0.131 63.021 63.100 0.087 0.000 0.768 64 P CB 0.363 32.166 31.700 0.171 0.000 0.838 65 L N 4.795 125.919 121.223 -0.166 0.000 2.406 65 L HA 0.446 4.786 4.340 0.001 0.000 0.272 65 L C -1.679 174.963 176.870 -0.380 0.000 0.980 65 L CA -0.483 54.202 54.840 -0.258 0.000 0.831 65 L CB 0.988 42.816 42.059 -0.384 0.000 1.253 65 L HN 0.261 nan 8.230 nan 0.000 0.406 66 Y N 6.704 126.932 120.300 -0.119 0.000 2.686 66 Y HA 0.610 5.160 4.550 0.001 0.000 0.331 66 Y C 0.072 175.919 175.900 -0.090 0.000 0.996 66 Y CA -0.631 57.417 58.100 -0.087 0.000 1.293 66 Y CB 0.860 39.284 38.460 -0.059 0.000 1.092 66 Y HN 0.548 nan 8.280 nan 0.000 0.524 67 I N -2.048 118.508 120.570 -0.023 0.000 3.145 67 I HA 0.702 4.872 4.170 0.001 0.000 0.313 67 I C -0.840 175.254 176.117 -0.039 0.000 1.122 67 I CA -1.399 59.880 61.300 -0.034 0.000 0.987 67 I CB 2.599 40.554 38.000 -0.074 0.000 1.236 67 I HN 0.053 nan 8.210 nan 0.000 0.453 68 E N 3.468 123.648 120.200 -0.034 0.000 2.092 68 E HA 0.522 4.872 4.350 0.001 0.000 0.271 68 E C -0.777 175.797 176.600 -0.042 0.000 0.919 68 E CA -0.392 55.988 56.400 -0.033 0.000 0.760 68 E CB 2.218 31.907 29.700 -0.019 0.000 1.106 68 E HN 0.626 nan 8.360 nan 0.000 0.408 69 V N -0.591 119.291 119.914 -0.053 0.000 3.159 69 V HA 0.451 4.571 4.120 0.001 0.000 0.308 69 V C 0.133 176.192 176.094 -0.059 0.000 1.190 69 V CA -0.828 61.438 62.300 -0.056 0.000 1.037 69 V CB 2.420 34.202 31.823 -0.068 0.000 1.060 69 V HN 0.320 nan 8.190 nan 0.000 0.437 70 D N 0.023 120.388 120.400 -0.058 0.000 2.301 70 D HA 0.158 4.798 4.640 0.001 0.000 0.206 70 D C 0.334 176.578 176.300 -0.094 0.000 0.979 70 D CA 0.936 54.898 54.000 -0.064 0.000 0.874 70 D CB 0.724 41.494 40.800 -0.051 0.000 0.968 70 D HN 0.717 nan 8.370 nan 0.000 0.510 71 Q N 0.068 119.804 119.800 -0.106 0.000 2.379 71 Q HA 0.580 4.921 4.340 0.001 0.000 0.278 71 Q C -1.010 174.907 176.000 -0.138 0.000 1.068 71 Q CA -0.449 55.260 55.803 -0.157 0.000 0.816 71 Q CB 3.290 31.917 28.738 -0.185 0.000 1.387 71 Q HN -0.049 nan 8.270 nan 0.000 0.413 72 I N 1.981 122.435 120.570 -0.194 0.000 2.439 72 I HA 0.306 4.476 4.170 0.001 0.000 0.285 72 I C -1.327 174.694 176.117 -0.159 0.000 1.021 72 I CA -0.702 60.521 61.300 -0.127 0.000 1.091 72 I CB 1.111 39.024 38.000 -0.144 0.000 1.242 72 I HN 0.540 nan 8.210 nan 0.000 0.439 73 Y N 4.513 124.777 120.300 -0.061 0.000 2.477 73 Y HA 0.221 4.772 4.550 0.001 0.000 0.349 73 Y C 0.341 176.248 175.900 0.013 0.000 0.977 73 Y CA -0.406 57.670 58.100 -0.041 0.000 1.214 73 Y CB 0.264 38.689 38.460 -0.058 0.000 1.124 73 Y HN 0.457 nan 8.280 nan 0.000 0.521 74 H N 4.487 123.561 119.070 0.007 0.000 2.818 74 H HA 0.296 4.853 4.556 0.001 0.000 0.269 74 H C -0.525 174.793 175.328 -0.016 0.000 1.277 74 H CA -0.646 55.383 56.048 -0.031 0.000 1.290 74 H CB 0.298 30.007 29.762 -0.089 0.000 1.479 74 H HN 0.658 nan 8.280 nan 0.000 0.507 75 L N 3.480 124.628 121.223 -0.124 0.000 2.766 75 L HA 0.398 4.739 4.340 0.001 0.000 0.242 75 L C 1.026 177.801 176.870 -0.159 0.000 1.136 75 L CA 0.333 55.088 54.840 -0.141 0.000 0.933 75 L CB -0.141 41.892 42.059 -0.043 0.000 1.241 75 L HN 0.644 nan 8.230 nan 0.000 0.522 76 A N -0.097 122.600 122.820 -0.205 0.000 2.473 76 A HA 0.526 4.846 4.320 0.001 0.000 0.282 76 A C 0.388 177.919 177.584 -0.088 0.000 1.163 76 A CA 0.547 52.531 52.037 -0.088 0.000 0.827 76 A CB -0.157 18.845 19.000 0.004 0.000 1.098 76 A HN 0.172 nan 8.150 nan 0.000 0.515 77 S N 3.161 118.870 115.700 0.016 0.000 2.608 77 S HA 0.565 5.035 4.470 0.001 0.000 0.285 77 S C -3.240 171.478 174.600 0.196 0.000 1.108 77 S CA -0.972 57.285 58.200 0.095 0.000 0.858 77 S CB 1.083 64.331 63.200 0.081 0.000 1.077 77 S HN 0.545 nan 8.310 nan 0.000 0.450 78 P HA 0.395 nan 4.420 nan 0.000 0.269 78 P C 0.024 177.494 177.300 0.284 0.000 1.209 78 P CA -0.219 63.062 63.100 0.303 0.000 0.776 78 P CB 1.024 32.982 31.700 0.431 0.000 0.876 79 A N 1.556 124.490 122.820 0.191 0.000 2.141 79 A HA 0.185 4.506 4.320 0.001 0.000 0.201 79 A C 0.884 178.490 177.584 0.037 0.000 1.344 79 A CA 0.349 52.462 52.037 0.128 0.000 0.971 79 A CB -0.416 18.684 19.000 0.168 0.000 1.035 79 A HN 0.612 nan 8.150 nan 0.000 0.480 80 S N 0.327 116.008 115.700 -0.032 0.000 2.499 80 S HA 0.456 4.926 4.470 0.001 0.000 0.279 80 S C -1.910 172.351 174.600 -0.565 0.000 1.219 80 S CA -1.070 57.018 58.200 -0.187 0.000 1.062 80 S CB 1.486 64.610 63.200 -0.126 0.000 0.978 80 S HN 0.002 nan 8.310 nan 0.000 0.489 81 P HA -0.073 nan 4.420 nan 0.000 0.215 81 P C -1.442 175.441 177.300 -0.694 0.000 1.157 81 P CA 1.439 63.791 63.100 -1.246 0.000 0.874 81 P CB -1.177 30.180 31.700 -0.572 0.000 0.790 82 P HA -0.132 nan 4.420 nan 0.000 0.218 82 P C 1.165 178.401 177.300 -0.107 0.000 1.148 82 P CA 1.462 64.463 63.100 -0.165 0.000 0.822 82 P CB -0.445 31.198 31.700 -0.096 0.000 0.784 83 N N -1.175 117.431 118.700 -0.158 0.000 2.376 83 N HA -0.035 4.705 4.740 0.001 0.000 0.177 83 N C 0.966 176.571 175.510 0.157 0.000 1.024 83 N CA 0.435 53.450 53.050 -0.059 0.000 0.893 83 N CB -0.503 37.884 38.487 -0.167 0.000 0.980 83 N HN 0.326 nan 8.380 nan 0.000 0.439 87 N N 2.266 121.071 118.700 0.175 0.000 2.648 87 N HA 0.350 5.091 4.740 0.001 0.000 0.261 87 N C -2.463 173.098 175.510 0.085 0.000 1.138 87 N CA -1.972 51.100 53.050 0.038 0.000 0.804 87 N CB 1.967 40.493 38.487 0.066 0.000 1.237 87 N HN 0.124 nan 8.380 nan 0.000 0.532 88 P HA -0.068 nan 4.420 nan 0.000 0.218 88 P C 1.570 178.891 177.300 0.034 0.000 1.149 88 P CA 0.810 63.952 63.100 0.071 0.000 0.817 88 P CB 0.834 32.566 31.700 0.053 0.000 0.785 89 I N 0.066 120.638 120.570 0.004 0.000 2.179 89 I HA -0.217 3.953 4.170 0.001 0.000 0.242 89 I C 2.580 178.680 176.117 -0.029 0.000 1.088 89 I CA 1.547 62.838 61.300 -0.015 0.000 1.357 89 I CB -0.602 37.382 38.000 -0.026 0.000 1.051 89 I HN -0.080 nan 8.210 nan 0.000 0.409 90 K N 0.333 120.706 120.400 -0.045 0.000 2.063 90 K HA -0.156 4.164 4.320 0.001 0.000 0.208 90 K C 2.142 178.704 176.600 -0.064 0.000 1.048 90 K CA 1.986 58.213 56.287 -0.101 0.000 0.928 90 K CB -0.343 32.027 32.500 -0.217 0.000 0.713 90 K HN 0.321 nan 8.250 nan 0.000 0.442 91 T N 2.029 116.590 114.554 0.012 0.000 2.708 91 T HA -0.127 4.223 4.350 0.001 0.000 0.266 91 T C 1.923 176.633 174.700 0.016 0.000 1.037 91 T CA 1.123 63.262 62.100 0.065 0.000 1.146 91 T CB -0.210 68.751 68.868 0.155 0.000 0.865 91 T HN 0.099 nan 8.240 nan 0.000 0.435 92 L N 0.356 121.580 121.223 0.001 0.000 2.017 92 L HA -0.108 4.233 4.340 0.001 0.000 0.208 92 L C 2.694 179.544 176.870 -0.033 0.000 1.073 92 L CA 1.468 56.294 54.840 -0.023 0.000 0.745 92 L CB -0.389 41.658 42.059 -0.020 0.000 0.894 92 L HN 0.200 nan 8.230 nan 0.000 0.432 93 K N -0.818 119.561 120.400 -0.034 0.000 2.057 93 K HA -0.149 4.172 4.320 0.001 0.000 0.207 93 K C 2.065 178.643 176.600 -0.037 0.000 1.049 93 K CA 1.844 58.108 56.287 -0.039 0.000 0.931 93 K CB -0.330 32.141 32.500 -0.048 0.000 0.714 93 K HN 0.281 nan 8.250 nan 0.000 0.440 94 T N 1.437 115.968 114.554 -0.038 0.000 2.684 94 T HA -0.112 4.238 4.350 0.001 0.000 0.267 94 T C 1.573 176.269 174.700 -0.007 0.000 1.036 94 T CA 1.272 63.359 62.100 -0.023 0.000 1.148 94 T CB -0.203 68.653 68.868 -0.019 0.000 0.863 94 T HN 0.240 nan 8.240 nan 0.000 0.436 95 N N 0.592 119.275 118.700 -0.029 0.000 2.331 95 N HA -0.056 4.685 4.740 0.001 0.000 0.180 95 N C 2.168 177.656 175.510 -0.037 0.000 1.019 95 N CA 1.652 54.673 53.050 -0.048 0.000 0.881 95 N CB -0.065 38.356 38.487 -0.109 0.000 0.972 95 N HN 0.637 nan 8.380 nan 0.000 0.435 96 T N -1.004 113.527 114.554 -0.038 0.000 3.031 96 T HA 0.176 4.526 4.350 0.001 0.000 0.236 96 T C 2.154 176.833 174.700 -0.035 0.000 1.005 96 T CA 0.061 62.138 62.100 -0.039 0.000 1.230 96 T CB -0.597 68.248 68.868 -0.040 0.000 0.913 96 T HN -0.063 nan 8.240 nan 0.000 0.419 97 I N 2.208 122.758 120.570 -0.033 0.000 2.208 97 I HA -0.022 4.148 4.170 0.001 0.000 0.245 97 I C 3.022 179.111 176.117 -0.048 0.000 1.097 97 I CA 1.496 62.774 61.300 -0.037 0.000 1.363 97 I CB -0.921 37.059 38.000 -0.033 0.000 1.051 97 I HN 0.511 nan 8.210 nan 0.000 0.413 98 G N 0.320 109.105 108.800 -0.026 0.000 2.446 98 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 98 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 98 G C 1.664 176.513 174.900 -0.086 0.000 1.168 98 G CA 1.501 46.594 45.100 -0.011 0.000 0.771 98 G HN 0.302 nan 8.290 nan 0.000 0.551 99 T N 1.311 115.846 114.554 -0.032 0.000 2.821 99 T HA 0.007 4.358 4.350 0.001 0.000 0.267 99 T C 2.435 176.973 174.700 -0.271 0.000 1.046 99 T CA 0.766 62.776 62.100 -0.149 0.000 1.139 99 T CB -0.178 68.682 68.868 -0.014 0.000 0.871 99 T HN 0.141 nan 8.240 nan 0.000 0.454 100 L N 0.696 121.807 121.223 -0.186 0.000 2.042 100 L HA -0.076 4.265 4.340 0.001 0.000 0.210 100 L C 1.428 178.148 176.870 -0.250 0.000 1.076 100 L CA 0.641 55.359 54.840 -0.203 0.000 0.749 100 L CB -0.677 41.341 42.059 -0.069 0.000 0.893 100 L HN 0.239 nan 8.230 nan 0.000 0.432 104 G N 0.849 109.411 108.800 -0.397 0.000 2.418 104 G HA2 -0.254 3.707 3.960 0.001 0.000 0.217 104 G HA3 -0.254 3.707 3.960 0.001 0.000 0.217 104 G C 1.290 176.084 174.900 -0.176 0.000 1.158 104 G CA 1.268 46.264 45.100 -0.172 0.000 0.771 104 G HN 0.124 nan 8.290 nan 0.000 0.545 105 L N 1.514 122.587 121.223 -0.251 0.000 1.989 105 L HA 0.100 4.440 4.340 0.001 0.000 0.211 105 L C 3.079 179.846 176.870 -0.171 0.000 1.071 105 L CA 2.329 57.027 54.840 -0.236 0.000 0.749 105 L CB -0.922 40.973 42.059 -0.274 0.000 0.890 105 L HN 0.240 nan 8.230 nan 0.000 0.431 106 A N -0.554 122.153 122.820 -0.188 0.000 1.908 106 A HA -0.299 4.021 4.320 0.001 0.000 0.218 106 A C 2.475 180.003 177.584 -0.093 0.000 1.181 106 A CA 2.159 54.106 52.037 -0.149 0.000 0.627 106 A CB -0.716 18.175 19.000 -0.181 0.000 0.818 106 A HN 0.552 nan 8.150 nan 0.000 0.445 107 K N -0.515 119.843 120.400 -0.069 0.000 2.032 107 K HA -0.204 4.117 4.320 0.001 0.000 0.209 107 K C 2.374 178.966 176.600 -0.014 0.000 1.048 107 K CA 1.675 57.959 56.287 -0.004 0.000 0.927 107 K CB -0.229 32.315 32.500 0.072 0.000 0.712 107 K HN 0.453 nan 8.250 nan 0.000 0.441 108 R N 0.525 121.010 120.500 -0.026 0.000 2.081 108 R HA -0.102 4.239 4.340 0.001 0.000 0.235 108 R C 2.052 178.342 176.300 -0.017 0.000 1.131 108 R CA 1.826 57.919 56.100 -0.011 0.000 0.960 108 R CB -0.035 30.263 30.300 -0.004 0.000 0.856 108 R HN 0.294 nan 8.270 nan 0.000 0.436 109 V N -3.228 116.664 119.914 -0.037 0.000 3.650 109 V HA 0.402 4.523 4.120 0.001 0.000 0.271 109 V C 0.832 176.903 176.094 -0.038 0.000 1.281 109 V CA 0.501 62.781 62.300 -0.035 0.000 1.120 109 V CB 0.272 32.068 31.823 -0.044 0.000 0.856 109 V HN 0.455 nan 8.190 nan 0.000 0.443 110 G N 0.331 109.106 108.800 -0.042 0.000 2.182 110 G HA2 -0.012 3.949 3.960 0.001 0.000 0.248 110 G HA3 -0.012 3.949 3.960 0.001 0.000 0.248 110 G C 0.231 175.097 174.900 -0.056 0.000 1.042 110 G CA 0.302 45.377 45.100 -0.041 0.000 0.775 110 G HN 1.629 nan 8.290 nan 0.000 0.501 111 A N -0.405 122.370 122.820 -0.075 0.000 2.302 111 A HA 0.814 5.134 4.320 0.001 0.000 0.285 111 A C 0.697 178.214 177.584 -0.111 0.000 1.105 111 A CA -0.072 51.907 52.037 -0.096 0.000 0.816 111 A CB 0.579 19.512 19.000 -0.112 0.000 1.067 111 A HN 0.748 nan 8.150 nan 0.000 0.489 112 R N 1.330 121.754 120.500 -0.128 0.000 2.308 112 R HA 0.519 4.859 4.340 0.001 0.000 0.305 112 R C -1.200 174.978 176.300 -0.202 0.000 1.053 112 R CA -0.291 55.718 56.100 -0.151 0.000 0.957 112 R CB 0.421 30.631 30.300 -0.150 0.000 1.022 112 R HN 0.710 nan 8.270 nan 0.000 0.461 113 L N 5.834 126.935 121.223 -0.203 0.000 2.322 113 L HA 0.497 4.838 4.340 0.001 0.000 0.281 113 L C -1.383 175.348 176.870 -0.232 0.000 1.014 113 L CA -0.801 53.903 54.840 -0.226 0.000 0.815 113 L CB 1.496 43.424 42.059 -0.218 0.000 1.247 113 L HN 0.666 nan 8.230 nan 0.000 0.421 114 L N 5.180 126.248 121.223 -0.258 0.000 2.296 114 L HA 0.510 4.850 4.340 0.001 0.000 0.286 114 L C -1.163 175.650 176.870 -0.094 0.000 1.023 114 L CA -0.726 53.990 54.840 -0.206 0.000 0.812 114 L CB 1.672 43.556 42.059 -0.292 0.000 1.223 114 L HN 0.661 nan 8.230 nan 0.000 0.421 115 L N 5.430 126.602 121.223 -0.086 0.000 2.275 115 L HA 0.583 4.923 4.340 0.001 0.000 0.288 115 L C 0.118 176.951 176.870 -0.062 0.000 1.046 115 L CA -0.014 54.793 54.840 -0.054 0.000 0.805 115 L CB 1.443 43.450 42.059 -0.087 0.000 1.193 115 L HN 0.700 nan 8.230 nan 0.000 0.426 116 A N 4.262 127.037 122.820 -0.075 0.000 2.915 116 A HA 0.461 4.782 4.320 0.001 0.000 0.292 116 A C 0.524 178.050 177.584 -0.098 0.000 1.632 116 A CA 0.002 51.997 52.037 -0.070 0.000 1.337 116 A CB -0.546 18.416 19.000 -0.065 0.000 1.111 116 A HN 0.787 nan 8.150 nan 0.000 0.569 117 S N 0.853 116.497 115.700 -0.093 0.000 2.632 117 S HA 0.672 5.143 4.470 0.001 0.000 0.267 117 S C 0.483 175.016 174.600 -0.111 0.000 1.193 117 S CA 0.354 58.475 58.200 -0.131 0.000 1.003 117 S CB 0.949 64.071 63.200 -0.130 0.000 1.073 117 S HN 0.936 nan 8.310 nan 0.000 0.553 118 T N -0.540 113.912 114.554 -0.169 0.000 2.916 118 T HA 0.378 4.729 4.350 0.001 0.000 0.305 118 T C 1.025 175.549 174.700 -0.293 0.000 1.119 118 T CA 0.027 62.031 62.100 -0.160 0.000 1.008 118 T CB 1.127 69.942 68.868 -0.089 0.000 1.129 118 T HN 0.711 nan 8.240 nan 0.000 0.480 119 S N 2.409 117.854 115.700 -0.425 0.000 2.440 119 S HA -0.106 4.364 4.470 0.001 0.000 0.240 119 S C 1.385 175.834 174.600 -0.250 0.000 1.014 119 S CA 1.052 58.894 58.200 -0.597 0.000 0.980 119 S CB -0.391 62.066 63.200 -1.240 0.000 0.775 119 S HN 0.772 nan 8.310 nan 0.000 0.499 120 E N 0.983 121.095 120.200 -0.146 0.000 2.333 120 E HA -0.047 4.304 4.350 0.001 0.000 0.198 120 E C 2.013 178.544 176.600 -0.116 0.000 1.007 120 E CA 0.769 57.146 56.400 -0.038 0.000 0.845 120 E CB -0.448 29.305 29.700 0.087 0.000 0.766 120 E HN 0.520 nan 8.360 nan 0.000 0.507 121 V N 0.683 120.432 119.914 -0.275 0.000 2.568 121 V HA -0.256 3.865 4.120 0.001 0.000 0.253 121 V C 1.657 177.601 176.094 -0.250 0.000 1.072 121 V CA 1.575 63.678 62.300 -0.329 0.000 1.084 121 V CB -0.663 30.874 31.823 -0.477 0.000 0.676 121 V HN 0.265 nan 8.190 nan 0.000 0.469 122 Y N 0.420 120.723 120.300 0.005 0.000 2.519 122 Y HA 0.383 4.934 4.550 0.001 0.000 0.287 122 Y C 1.863 177.845 175.900 0.136 0.000 1.128 122 Y CA 0.195 58.350 58.100 0.092 0.000 1.282 122 Y CB -0.886 37.729 38.460 0.260 0.000 1.027 122 Y HN 0.317 nan 8.280 nan 0.000 0.551 123 G N 0.431 109.344 108.800 0.188 0.000 2.550 123 G HA2 -0.364 3.597 3.960 0.001 0.000 0.277 123 G HA3 -0.364 3.597 3.960 0.001 0.000 0.277 123 G C -0.598 174.430 174.900 0.213 0.000 1.190 123 G CA 0.193 45.384 45.100 0.153 0.000 0.971 123 G HN 0.299 nan 8.290 nan 0.000 0.559 124 D N 2.865 123.399 120.400 0.223 0.000 2.468 124 D HA 0.573 5.214 4.640 0.001 0.000 0.218 124 D C -1.958 174.545 176.300 0.339 0.000 1.155 124 D CA -1.409 52.742 54.000 0.251 0.000 0.924 124 D CB 0.636 41.568 40.800 0.221 0.000 1.029 124 D HN 0.204 nan 8.370 nan 0.000 0.515 125 P HA 0.162 nan 4.420 nan 0.000 0.271 125 P C -0.117 177.267 177.300 0.141 0.000 1.218 125 P CA -0.014 63.275 63.100 0.316 0.000 0.780 125 P CB 0.705 32.544 31.700 0.231 0.000 0.901 126 E N 0.284 120.532 120.200 0.080 0.000 2.548 126 E HA 0.167 4.517 4.350 0.001 0.000 0.206 126 E C 0.109 176.600 176.600 -0.183 0.000 1.005 126 E CA -0.150 56.221 56.400 -0.047 0.000 0.951 126 E CB 0.553 30.233 29.700 -0.033 0.000 1.035 126 E HN 0.301 nan 8.360 nan 0.000 0.470 127 V N -1.942 117.747 119.914 -0.375 0.000 3.040 127 V HA 0.662 4.782 4.120 0.001 0.000 0.312 127 V C -1.206 174.781 176.094 -0.179 0.000 1.115 127 V CA -1.014 61.077 62.300 -0.348 0.000 0.998 127 V CB 2.249 33.739 31.823 -0.555 0.000 1.042 127 V HN 0.059 nan 8.190 nan 0.000 0.433 128 H N 2.027 120.962 119.070 -0.224 0.000 3.029 128 H HA 0.778 5.334 4.556 0.001 0.000 0.358 128 H C -2.545 172.705 175.328 -0.130 0.000 1.129 128 H CA -0.678 55.278 56.048 -0.154 0.000 1.230 128 H CB 2.236 31.939 29.762 -0.099 0.000 1.827 128 H HN 0.944 nan 8.280 nan 0.000 0.530 129 P HA 0.133 nan 4.420 nan 0.000 0.280 129 P C -0.934 176.177 177.300 -0.315 0.000 1.278 129 P CA -0.502 62.278 63.100 -0.533 0.000 0.787 129 P CB 0.807 32.260 31.700 -0.413 0.000 1.163 130 Q N -0.074 119.558 119.800 -0.280 0.000 2.368 130 Q HA 0.406 4.746 4.340 0.001 0.000 0.256 130 Q C 0.196 176.030 176.000 -0.276 0.000 0.980 130 Q CA -0.260 55.335 55.803 -0.347 0.000 0.887 130 Q CB 0.924 29.380 28.738 -0.471 0.000 1.221 130 Q HN 0.481 nan 8.270 nan 0.000 0.458 131 S N 1.233 116.827 115.700 -0.177 0.000 2.713 131 S HA 0.312 4.783 4.470 0.001 0.000 0.283 131 S C 0.468 175.139 174.600 0.117 0.000 1.161 131 S CA -0.677 57.509 58.200 -0.024 0.000 0.999 131 S CB 1.079 64.275 63.200 -0.007 0.000 1.039 131 S HN 0.522 nan 8.310 nan 0.000 0.548 132 E N 0.338 120.662 120.200 0.207 0.000 2.409 132 E HA -0.013 4.337 4.350 0.001 0.000 0.198 132 E C 0.694 177.474 176.600 0.301 0.000 1.024 132 E CA 0.793 57.383 56.400 0.317 0.000 0.861 132 E CB -0.146 29.689 29.700 0.226 0.000 0.788 132 E HN 0.573 nan 8.360 nan 0.000 0.521 133 D N -0.465 120.076 120.400 0.236 0.000 2.317 133 D HA -0.108 4.532 4.640 0.001 0.000 0.211 133 D C -0.101 176.404 176.300 0.342 0.000 0.966 133 D CA 0.409 54.554 54.000 0.242 0.000 0.876 133 D CB -0.066 40.819 40.800 0.141 0.000 0.927 133 D HN 0.173 nan 8.370 nan 0.000 0.519 134 Y N 0.603 121.034 120.300 0.219 0.000 2.442 134 Y HA -0.001 4.550 4.550 0.001 0.000 0.330 134 Y C 0.321 176.519 175.900 0.497 0.000 1.129 134 Y CA -0.875 57.357 58.100 0.220 0.000 1.365 134 Y CB 0.376 38.879 38.460 0.071 0.000 1.233 134 Y HN -0.110 nan 8.280 nan 0.000 0.529 135 W N 4.164 125.324 121.300 -0.233 0.000 2.770 135 W HA 0.312 4.973 4.660 0.001 0.000 0.256 135 W C 1.055 177.313 176.519 -0.434 0.000 1.291 135 W CA 0.621 57.814 57.345 -0.252 0.000 1.396 135 W CB -0.995 28.382 29.460 -0.138 0.000 1.114 135 W HN 0.937 nan 8.180 nan 0.000 0.637 136 G N 0.038 108.318 108.800 -0.866 0.000 2.699 136 G HA2 -0.195 3.765 3.960 0.001 0.000 0.686 136 G HA3 -0.195 3.765 3.960 0.001 0.000 0.686 136 G C -1.242 173.613 174.900 -0.075 0.000 1.301 136 G CA -0.541 44.276 45.100 -0.472 0.000 0.816 136 G HN 0.399 nan 8.290 nan 0.000 0.595 137 H N -0.651 118.438 119.070 0.032 0.000 2.854 137 H HA 0.614 5.170 4.556 0.001 0.000 0.275 137 H C -0.744 174.634 175.328 0.083 0.000 1.198 137 H CA -0.266 55.839 56.048 0.095 0.000 1.489 137 H CB 0.933 30.802 29.762 0.178 0.000 1.519 137 H HN 0.646 nan 8.280 nan 0.000 0.503 138 V N 4.464 124.306 119.914 -0.119 0.000 2.588 138 V HA 0.210 4.331 4.120 0.001 0.000 0.304 138 V C 0.024 176.037 176.094 -0.135 0.000 1.042 138 V CA -1.152 61.081 62.300 -0.111 0.000 0.877 138 V CB 1.682 33.472 31.823 -0.056 0.000 0.996 138 V HN 0.743 nan 8.190 nan 0.000 0.425 139 N N 7.076 125.704 118.700 -0.119 0.000 2.405 139 N HA 0.227 4.967 4.740 0.001 0.000 0.260 139 N C -1.203 174.282 175.510 -0.042 0.000 1.152 139 N CA -1.722 51.282 53.050 -0.078 0.000 0.948 139 N CB 1.534 39.989 38.487 -0.052 0.000 1.111 139 N HN 0.366 nan 8.380 nan 0.000 0.485 140 P HA -0.014 nan 4.420 nan 0.000 0.233 140 P C 0.810 178.100 177.300 -0.016 0.000 1.167 140 P CA 0.905 63.988 63.100 -0.028 0.000 0.770 140 P CB 0.071 31.755 31.700 -0.026 0.000 0.837 141 I N -5.569 114.996 120.570 -0.009 0.000 4.225 141 I HA 0.481 4.652 4.170 0.001 0.000 0.327 141 I C 0.654 176.776 176.117 0.008 0.000 1.422 141 I CA -0.668 60.632 61.300 -0.000 0.000 1.150 141 I CB 0.415 38.414 38.000 -0.001 0.000 1.192 141 I HN -0.302 nan 8.210 nan 0.000 0.440 142 G N 2.399 111.205 108.800 0.011 0.000 2.621 142 G HA2 0.353 4.313 3.960 0.001 0.000 0.271 142 G HA3 0.353 4.313 3.960 0.001 0.000 0.271 142 G C -1.350 173.575 174.900 0.042 0.000 1.236 142 G CA -0.729 44.385 45.100 0.023 0.000 0.958 142 G HN 0.101 nan 8.290 nan 0.000 0.512 143 P HA -0.058 nan 4.420 nan 0.000 0.222 143 P C 1.218 178.595 177.300 0.130 0.000 1.147 143 P CA 0.859 64.002 63.100 0.072 0.000 0.790 143 P CB 0.256 31.989 31.700 0.056 0.000 0.780 144 R N -0.517 120.072 120.500 0.148 0.000 2.297 144 R HA 0.278 4.618 4.340 0.001 0.000 0.197 144 R C 2.244 178.628 176.300 0.139 0.000 0.943 144 R CA 0.530 56.777 56.100 0.244 0.000 1.038 144 R CB -0.413 30.036 30.300 0.249 0.000 0.957 144 R HN 0.096 nan 8.270 nan 0.000 0.484 145 A N 1.374 124.240 122.820 0.076 0.000 2.019 145 A HA -0.187 4.134 4.320 0.001 0.000 0.219 145 A C 2.410 179.993 177.584 -0.001 0.000 1.164 145 A CA 1.428 53.477 52.037 0.020 0.000 0.644 145 A CB -0.841 18.163 19.000 0.006 0.000 0.805 145 A HN 0.650 nan 8.150 nan 0.000 0.449 146 C N -2.385 116.935 119.300 0.033 0.000 2.403 146 C HA -0.188 4.273 4.460 0.001 0.000 0.277 146 C C 2.439 177.416 174.990 -0.022 0.000 1.248 146 C CA 1.230 60.262 59.018 0.022 0.000 1.762 146 C CB -1.781 26.004 27.740 0.075 0.000 2.014 146 C HN 0.646 nan 8.230 nan 0.000 0.486 147 Y N 2.449 122.591 120.300 -0.264 0.000 2.230 147 Y HA 0.083 4.633 4.550 0.001 0.000 0.294 147 Y C 2.174 177.886 175.900 -0.313 0.000 1.120 147 Y CA 1.934 59.760 58.100 -0.457 0.000 1.129 147 Y CB -0.418 37.303 38.460 -1.232 0.000 1.040 147 Y HN 0.153 nan 8.280 nan 0.000 0.519 148 D N 0.247 120.541 120.400 -0.177 0.000 2.097 148 D HA -0.165 4.475 4.640 0.001 0.000 0.195 148 D C 1.961 178.129 176.300 -0.219 0.000 0.989 148 D CA 1.579 55.463 54.000 -0.195 0.000 0.827 148 D CB -0.184 40.582 40.800 -0.057 0.000 0.966 148 D HN 0.394 nan 8.370 nan 0.000 0.456 149 E N 0.299 120.408 120.200 -0.151 0.000 2.107 149 E HA -0.039 4.312 4.350 0.001 0.000 0.191 149 E C 2.224 178.731 176.600 -0.155 0.000 0.982 149 E CA 0.732 57.053 56.400 -0.132 0.000 0.809 149 E CB -0.502 29.148 29.700 -0.085 0.000 0.756 149 E HN 0.321 nan 8.360 nan 0.000 0.459 150 G N 2.017 110.710 108.800 -0.179 0.000 2.440 150 G HA2 -0.262 3.699 3.960 0.001 0.000 0.218 150 G HA3 -0.262 3.699 3.960 0.001 0.000 0.218 150 G C 1.659 176.420 174.900 -0.233 0.000 1.154 150 G CA 0.630 45.620 45.100 -0.183 0.000 0.767 150 G HN 0.131 nan 8.290 nan 0.000 0.552 151 K N 0.343 120.530 120.400 -0.355 0.000 2.103 151 K HA 0.048 4.368 4.320 0.001 0.000 0.204 151 K C 2.648 179.101 176.600 -0.245 0.000 1.052 151 K CA 0.494 56.568 56.287 -0.356 0.000 0.945 151 K CB -0.270 31.905 32.500 -0.541 0.000 0.722 151 K HN 0.255 nan 8.250 nan 0.000 0.443 152 R N 0.443 120.809 120.500 -0.224 0.000 2.073 152 R HA -0.084 4.257 4.340 0.001 0.000 0.234 152 R C 2.343 178.567 176.300 -0.127 0.000 1.134 152 R CA 1.114 57.112 56.100 -0.170 0.000 0.952 152 R CB -0.604 29.601 30.300 -0.157 0.000 0.850 152 R HN -0.035 nan 8.270 nan 0.000 0.433 153 V N 0.816 120.659 119.914 -0.119 0.000 2.626 153 V HA -0.147 3.974 4.120 0.001 0.000 0.252 153 V C 2.114 178.162 176.094 -0.077 0.000 1.067 153 V CA 1.720 63.969 62.300 -0.086 0.000 1.081 153 V CB -0.219 31.559 31.823 -0.076 0.000 0.686 153 V HN 0.427 nan 8.190 nan 0.000 0.468 154 A N -0.533 122.227 122.820 -0.100 0.000 1.902 154 A HA -0.242 4.079 4.320 0.001 0.000 0.217 154 A C 2.052 179.580 177.584 -0.094 0.000 1.181 154 A CA 1.929 53.911 52.037 -0.091 0.000 0.623 154 A CB -0.494 18.444 19.000 -0.104 0.000 0.818 154 A HN 0.671 nan 8.150 nan 0.000 0.443 155 E N -0.197 119.949 120.200 -0.090 0.000 2.058 155 E HA -0.092 4.258 4.350 0.001 0.000 0.194 155 E C 0.768 177.377 176.600 0.015 0.000 0.997 155 E CA 1.116 57.484 56.400 -0.053 0.000 0.801 155 E CB -0.469 29.234 29.700 0.005 0.000 0.746 155 E HN 0.590 nan 8.360 nan 0.000 0.450 159 Y N 2.393 122.699 120.300 0.011 0.000 2.314 159 Y HA 0.127 4.677 4.550 0.001 0.000 0.293 159 Y C 2.564 178.470 175.900 0.009 0.000 1.129 159 Y CA 1.509 59.609 58.100 0.000 0.000 1.201 159 Y CB -0.686 37.759 38.460 -0.025 0.000 0.999 159 Y HN 0.429 nan 8.280 nan 0.000 0.541 160 A N -0.584 122.311 122.820 0.125 0.000 1.902 160 A HA -0.145 4.176 4.320 0.001 0.000 0.217 160 A C 0.783 178.366 177.584 -0.002 0.000 1.181 160 A CA 0.848 52.913 52.037 0.046 0.000 0.623 160 A CB -1.139 17.872 19.000 0.019 0.000 0.818 160 A HN 0.327 nan 8.150 nan 0.000 0.443 164 Q N -0.409 119.360 119.800 -0.052 0.000 2.250 164 Q HA 0.156 4.496 4.340 0.001 0.000 0.200 164 Q C 0.697 176.647 176.000 -0.083 0.000 0.941 164 Q CA 1.386 57.138 55.803 -0.086 0.000 0.872 164 Q CB 0.579 29.227 28.738 -0.149 0.000 0.965 164 Q HN 0.384 nan 8.270 nan 0.000 0.480 165 E N -1.465 118.693 120.200 -0.069 0.000 2.641 165 E HA 0.160 4.511 4.350 0.001 0.000 0.224 165 E C 0.407 177.006 176.600 -0.002 0.000 0.951 165 E CA 0.534 56.910 56.400 -0.040 0.000 1.102 165 E CB 1.497 31.170 29.700 -0.045 0.000 1.091 165 E HN 0.436 nan 8.360 nan 0.000 0.507 166 G N 1.716 110.517 108.800 0.002 0.000 2.153 166 G HA2 -0.292 3.668 3.960 0.001 0.000 0.252 166 G HA3 -0.292 3.668 3.960 0.001 0.000 0.252 166 G C 0.496 175.400 174.900 0.007 0.000 0.994 166 G CA 0.499 45.602 45.100 0.004 0.000 0.698 166 G HN 0.156 nan 8.290 nan 0.000 0.521 167 V N 0.678 120.605 119.914 0.022 0.000 2.572 167 V HA 0.204 4.325 4.120 0.001 0.000 0.291 167 V C 0.930 177.010 176.094 -0.024 0.000 1.039 167 V CA 0.012 62.313 62.300 0.002 0.000 1.055 167 V CB 1.176 33.012 31.823 0.022 0.000 0.969 167 V HN 0.444 nan 8.190 nan 0.000 0.482 168 E N 3.426 123.598 120.200 -0.046 0.000 2.217 168 E HA 0.382 4.733 4.350 0.001 0.000 0.279 168 E C -0.357 176.187 176.600 -0.093 0.000 1.068 168 E CA -0.201 56.166 56.400 -0.057 0.000 0.882 168 E CB 1.335 31.000 29.700 -0.059 0.000 1.039 168 E HN 0.631 nan 8.360 nan 0.000 0.418 169 V N 1.159 121.016 119.914 -0.094 0.000 2.914 169 V HA 0.693 4.813 4.120 0.001 0.000 0.314 169 V C -0.671 175.350 176.094 -0.122 0.000 1.084 169 V CA -1.109 61.100 62.300 -0.152 0.000 0.963 169 V CB 2.192 33.868 31.823 -0.245 0.000 1.025 169 V HN 0.501 nan 8.190 nan 0.000 0.432 170 R N 2.223 122.635 120.500 -0.146 0.000 2.628 170 R HA 0.793 5.134 4.340 0.001 0.000 0.288 170 R C -1.699 174.536 176.300 -0.107 0.000 0.980 170 R CA -0.698 55.342 56.100 -0.100 0.000 0.891 170 R CB 2.142 32.372 30.300 -0.116 0.000 1.188 170 R HN 0.711 nan 8.270 nan 0.000 0.450 171 V N 1.617 121.505 119.914 -0.044 0.000 2.443 171 V HA 0.562 4.683 4.120 0.001 0.000 0.293 171 V C -0.304 175.789 176.094 -0.002 0.000 1.021 171 V CA -0.969 61.312 62.300 -0.032 0.000 0.848 171 V CB 1.722 33.554 31.823 0.016 0.000 0.998 171 V HN 0.872 nan 8.190 nan 0.000 0.424 172 A N 5.459 128.265 122.820 -0.023 0.000 2.260 172 A HA 0.724 5.045 4.320 0.001 0.000 0.314 172 A C 0.076 177.665 177.584 0.008 0.000 1.257 172 A CA -0.616 51.414 52.037 -0.011 0.000 0.871 172 A CB 0.463 19.442 19.000 -0.035 0.000 1.166 172 A HN 0.819 nan 8.150 nan 0.000 0.522 173 R N 2.716 123.255 120.500 0.064 0.000 2.230 173 R HA 0.361 4.701 4.340 0.001 0.000 0.337 173 R C -0.939 175.469 176.300 0.180 0.000 1.063 173 R CA -0.017 56.128 56.100 0.074 0.000 0.935 173 R CB 0.585 30.951 30.300 0.110 0.000 1.121 173 R HN 0.688 nan 8.270 nan 0.000 0.486 174 I N 3.951 124.573 120.570 0.086 0.000 2.371 174 I HA 0.195 4.365 4.170 0.001 0.000 0.290 174 I C 0.070 176.273 176.117 0.143 0.000 1.028 174 I CA -0.169 61.225 61.300 0.157 0.000 1.345 174 I CB 0.577 38.627 38.000 0.084 0.000 1.407 174 I HN 0.317 nan 8.210 nan 0.000 0.501 175 F N 3.536 123.549 119.950 0.105 0.000 2.403 175 F HA 0.281 4.809 4.527 0.001 0.000 0.326 175 F C 0.832 176.693 175.800 0.103 0.000 1.081 175 F CA -0.835 57.226 58.000 0.102 0.000 1.041 175 F CB 0.663 39.720 39.000 0.095 0.000 1.234 175 F HN 0.419 nan 8.300 nan 0.000 0.503 176 N N 0.987 119.808 118.700 0.202 0.000 2.223 176 N HA 0.011 4.752 4.740 0.001 0.000 0.271 176 N C -0.957 174.766 175.510 0.355 0.000 1.315 176 N CA 0.671 53.823 53.050 0.171 0.000 0.835 176 N CB 0.077 38.472 38.487 -0.153 0.000 1.066 176 N HN 0.441 nan 8.380 nan 0.000 0.486 177 T N 2.420 117.224 114.554 0.417 0.000 2.893 177 T HA 0.658 5.008 4.350 0.001 0.000 0.293 177 T C -0.734 174.307 174.700 0.568 0.000 1.027 177 T CA -0.669 61.689 62.100 0.429 0.000 0.988 177 T CB 0.561 69.581 68.868 0.254 0.000 1.043 177 T HN 0.405 nan 8.240 nan 0.000 0.461 178 F N -0.342 119.833 119.950 0.375 0.000 2.629 178 F HA 0.984 5.511 4.527 0.001 0.000 0.316 178 F C 0.051 175.983 175.800 0.220 0.000 1.081 178 F CA -0.776 57.355 58.000 0.218 0.000 0.954 178 F CB 1.401 40.503 39.000 0.170 0.000 1.337 178 F HN 0.952 nan 8.300 nan 0.000 0.474 179 G N 0.281 109.125 108.800 0.073 0.000 2.327 179 G HA2 0.427 4.388 3.960 0.001 0.000 0.291 179 G HA3 0.427 4.388 3.960 0.001 0.000 0.291 179 G C -3.532 171.334 174.900 -0.056 0.000 1.290 179 G CA -1.035 44.062 45.100 -0.005 0.000 0.857 179 G HN 0.555 nan 8.290 nan 0.000 0.520 180 P HA 0.459 nan 4.420 nan 0.000 0.268 180 P C 0.345 177.341 177.300 -0.507 0.000 1.208 180 P CA 0.272 63.041 63.100 -0.550 0.000 0.777 180 P CB 0.338 31.926 31.700 -0.187 0.000 0.875 186 D N 1.124 121.574 120.400 0.085 0.000 2.104 186 D HA -0.138 4.503 4.640 0.001 0.000 0.194 186 D C 1.401 177.669 176.300 -0.053 0.000 0.994 186 D CA 2.372 56.371 54.000 -0.002 0.000 0.830 186 D CB 0.223 41.055 40.800 0.054 0.000 0.959 186 D HN 0.451 nan 8.370 nan 0.000 0.452 187 G N 0.614 109.387 108.800 -0.045 0.000 2.194 187 G HA2 -0.265 3.696 3.960 0.001 0.000 0.236 187 G HA3 -0.265 3.696 3.960 0.001 0.000 0.236 187 G C 0.510 175.364 174.900 -0.076 0.000 0.987 187 G CA 0.324 45.391 45.100 -0.054 0.000 0.635 187 G HN 0.419 nan 8.290 nan 0.000 0.520 188 R N -0.408 120.041 120.500 -0.084 0.000 2.726 188 R HA 0.513 4.853 4.340 0.001 0.000 0.272 188 R C 1.620 177.808 176.300 -0.186 0.000 1.097 188 R CA 0.120 56.162 56.100 -0.097 0.000 1.198 188 R CB 0.954 31.232 30.300 -0.036 0.000 1.114 188 R HN 0.173 nan 8.270 nan 0.000 0.550 189 V N 1.984 121.748 119.914 -0.249 0.000 2.453 189 V HA -0.170 3.950 4.120 0.001 0.000 0.247 189 V C 1.821 177.614 176.094 -0.500 0.000 1.048 189 V CA 1.635 63.611 62.300 -0.539 0.000 1.049 189 V CB 0.151 31.624 31.823 -0.583 0.000 0.672 189 V HN 0.633 nan 8.190 nan 0.000 0.457 190 V N 0.936 120.692 119.914 -0.263 0.000 2.307 190 V HA -0.190 3.931 4.120 0.001 0.000 0.245 190 V C 2.776 178.811 176.094 -0.098 0.000 1.045 190 V CA 2.279 64.505 62.300 -0.124 0.000 1.024 190 V CB -0.826 30.893 31.823 -0.173 0.000 0.651 190 V HN 0.783 nan 8.190 nan 0.000 0.449 191 S N 0.720 116.354 115.700 -0.111 0.000 2.368 191 S HA -0.234 4.236 4.470 0.001 0.000 0.225 191 S C 1.844 176.241 174.600 -0.337 0.000 1.030 191 S CA 1.686 59.717 58.200 -0.282 0.000 0.999 191 S CB -0.710 62.406 63.200 -0.140 0.000 0.844 191 S HN 0.545 nan 8.310 nan 0.000 0.459 192 N N 1.460 120.025 118.700 -0.224 0.000 2.043 192 N HA 0.007 4.748 4.740 0.001 0.000 0.193 192 N C 1.391 176.898 175.510 -0.005 0.000 1.037 192 N CA 1.433 54.396 53.050 -0.145 0.000 0.851 192 N CB -0.735 37.656 38.487 -0.161 0.000 1.027 192 N HN 0.370 nan 8.380 nan 0.000 0.422 193 F N 1.111 120.961 119.950 -0.168 0.000 2.146 193 F HA 0.038 4.566 4.527 0.001 0.000 0.298 193 F C 2.273 177.957 175.800 -0.192 0.000 1.096 193 F CA 0.172 58.072 58.000 -0.168 0.000 1.275 193 F CB -1.035 37.877 39.000 -0.146 0.000 1.008 193 F HN 0.011 nan 8.300 nan 0.000 0.480 194 I N -0.417 120.140 120.570 -0.021 0.000 2.179 194 I HA -0.322 3.849 4.170 0.001 0.000 0.242 194 I C 2.379 178.411 176.117 -0.142 0.000 1.088 194 I CA 1.259 62.504 61.300 -0.092 0.000 1.357 194 I CB -0.548 37.414 38.000 -0.064 0.000 1.051 194 I HN 0.067 nan 8.210 nan 0.000 0.409 195 L N -0.146 120.928 121.223 -0.247 0.000 2.093 195 L HA -0.220 4.121 4.340 0.001 0.000 0.208 195 L C 2.628 179.430 176.870 -0.113 0.000 1.085 195 L CA 1.310 56.023 54.840 -0.212 0.000 0.755 195 L CB -0.529 41.358 42.059 -0.288 0.000 0.904 195 L HN 0.278 nan 8.230 nan 0.000 0.435 196 Q N -0.262 119.487 119.800 -0.084 0.000 2.050 196 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 196 Q C 2.474 178.426 176.000 -0.081 0.000 0.980 196 Q CA 1.756 57.519 55.803 -0.065 0.000 0.840 196 Q CB -0.328 28.384 28.738 -0.043 0.000 0.898 196 Q HN 0.556 nan 8.270 nan 0.000 0.424 197 A N 0.811 123.575 122.820 -0.093 0.000 1.883 197 A HA -0.180 4.141 4.320 0.001 0.000 0.217 197 A C 2.076 179.615 177.584 -0.074 0.000 1.186 197 A CA 1.231 53.208 52.037 -0.099 0.000 0.624 197 A CB -0.785 18.146 19.000 -0.115 0.000 0.822 197 A HN 0.317 nan 8.150 nan 0.000 0.444 198 L N -1.075 120.110 121.223 -0.063 0.000 2.131 198 L HA -0.226 4.114 4.340 0.001 0.000 0.210 198 L C 2.480 179.323 176.870 -0.044 0.000 1.092 198 L CA 1.459 56.272 54.840 -0.045 0.000 0.759 198 L CB -0.324 41.716 42.059 -0.032 0.000 0.903 198 L HN 0.508 nan 8.230 nan 0.000 0.435 199 Q N -0.895 118.875 119.800 -0.051 0.000 2.319 199 Q HA 0.150 4.491 4.340 0.001 0.000 0.202 199 Q C 1.295 177.268 176.000 -0.044 0.000 0.896 199 Q CA 0.477 56.254 55.803 -0.044 0.000 0.942 199 Q CB 0.800 29.511 28.738 -0.044 0.000 1.083 199 Q HN 0.525 nan 8.270 nan 0.000 0.510 200 G N 1.212 109.981 108.800 -0.052 0.000 2.155 200 G HA2 -0.233 3.727 3.960 0.001 0.000 0.257 200 G HA3 -0.233 3.727 3.960 0.001 0.000 0.257 200 G C -0.082 174.786 174.900 -0.054 0.000 0.983 200 G CA 0.095 45.163 45.100 -0.053 0.000 0.676 200 G HN 0.205 nan 8.290 nan 0.000 0.528 201 E N 0.481 120.647 120.200 -0.056 0.000 2.318 201 E HA 0.392 4.743 4.350 0.001 0.000 0.265 201 E C -2.319 174.238 176.600 -0.071 0.000 1.069 201 E CA -2.077 54.292 56.400 -0.053 0.000 0.893 201 E CB 0.591 30.266 29.700 -0.042 0.000 1.076 201 E HN 0.106 nan 8.360 nan 0.000 0.414 202 P HA 0.013 nan 4.420 nan 0.000 0.265 202 P C -0.481 176.747 177.300 -0.121 0.000 1.193 202 P CA -0.106 62.936 63.100 -0.097 0.000 0.765 202 P CB 0.297 31.953 31.700 -0.073 0.000 0.823 203 L N 3.588 124.684 121.223 -0.211 0.000 2.361 203 L HA 0.181 4.522 4.340 0.001 0.000 0.278 203 L C 0.910 177.628 176.870 -0.254 0.000 1.113 203 L CA 0.777 55.433 54.840 -0.307 0.000 0.849 203 L CB -0.115 41.568 42.059 -0.626 0.000 1.155 203 L HN 0.377 nan 8.230 nan 0.000 0.452 204 T N 1.251 115.776 114.554 -0.049 0.000 3.005 204 T HA 0.453 4.804 4.350 0.001 0.000 0.323 204 T C -0.023 174.709 174.700 0.054 0.000 1.131 204 T CA -0.781 61.335 62.100 0.028 0.000 0.977 204 T CB 0.037 68.991 68.868 0.144 0.000 1.055 204 T HN 0.146 nan 8.240 nan 0.000 0.562 205 V N 4.909 124.798 119.914 -0.042 0.000 2.488 205 V HA 0.198 4.318 4.120 0.001 0.000 0.277 205 V C -0.363 175.889 176.094 0.263 0.000 1.046 205 V CA -0.771 61.568 62.300 0.065 0.000 0.986 205 V CB -0.316 31.463 31.823 -0.073 0.000 0.989 205 V HN 0.699 nan 8.190 nan 0.000 0.475 206 Y N 4.188 124.591 120.300 0.171 0.000 2.477 206 Y HA 0.609 5.160 4.550 0.001 0.000 0.349 206 Y C 0.958 176.953 175.900 0.158 0.000 0.977 206 Y CA 0.103 58.284 58.100 0.135 0.000 1.214 206 Y CB 0.525 39.039 38.460 0.091 0.000 1.124 206 Y HN 0.993 nan 8.280 nan 0.000 0.521 207 G N 1.681 110.671 108.800 0.317 0.000 2.527 207 G HA2 -0.282 3.678 3.960 0.001 0.000 0.227 207 G HA3 -0.282 3.678 3.960 0.001 0.000 0.227 207 G C 0.963 176.035 174.900 0.287 0.000 1.291 207 G CA 0.012 45.256 45.100 0.239 0.000 0.904 207 G HN 0.895 nan 8.290 nan 0.000 0.577 208 S N -0.203 115.609 115.700 0.186 0.000 2.489 208 S HA 0.363 4.833 4.470 0.001 0.000 0.228 208 S C 2.465 177.209 174.600 0.241 0.000 0.995 208 S CA 1.595 59.863 58.200 0.113 0.000 0.934 208 S CB 0.056 63.267 63.200 0.018 0.000 0.771 208 S HN 2.893 nan 8.310 nan 0.000 0.522 209 G N 1.149 110.117 108.800 0.281 0.000 2.159 209 G HA2 -0.344 3.617 3.960 0.001 0.000 0.256 209 G HA3 -0.344 3.617 3.960 0.001 0.000 0.256 209 G C 0.983 176.004 174.900 0.202 0.000 0.977 209 G CA 0.855 46.123 45.100 0.280 0.000 0.652 209 G HN 1.334 nan 8.290 nan 0.000 0.531 210 S N 0.087 115.875 115.700 0.147 0.000 2.522 210 S HA 0.129 4.600 4.470 0.001 0.000 0.227 210 S C 1.313 175.977 174.600 0.107 0.000 0.986 210 S CA 1.010 59.276 58.200 0.111 0.000 0.929 210 S CB -0.088 63.155 63.200 0.072 0.000 0.769 210 S HN 1.117 nan 8.310 nan 0.000 0.529 211 Q N 2.388 122.259 119.800 0.118 0.000 2.395 211 Q HA 0.218 4.558 4.340 0.001 0.000 0.271 211 Q C -0.087 175.982 176.000 0.114 0.000 1.026 211 Q CA 0.275 56.141 55.803 0.105 0.000 0.900 211 Q CB 0.089 28.894 28.738 0.112 0.000 1.266 211 Q HN 0.383 nan 8.270 nan 0.000 0.430 212 T N 0.320 114.929 114.554 0.092 0.000 2.932 212 T HA 0.848 5.199 4.350 0.001 0.000 0.289 212 T C -0.292 174.440 174.700 0.052 0.000 1.039 212 T CA -1.016 61.141 62.100 0.096 0.000 1.024 212 T CB 1.935 70.857 68.868 0.091 0.000 1.090 212 T HN 0.581 nan 8.240 nan 0.000 0.496 213 R N 0.180 120.682 120.500 0.002 0.000 2.764 213 R HA 0.796 5.136 4.340 0.001 0.000 0.270 213 R C -1.455 174.706 176.300 -0.231 0.000 1.014 213 R CA -0.882 55.101 56.100 -0.195 0.000 0.904 213 R CB 2.089 32.084 30.300 -0.509 0.000 1.236 213 R HN 0.972 nan 8.270 nan 0.000 0.466 214 A N 1.857 124.494 122.820 -0.305 0.000 2.332 214 A HA 0.742 5.062 4.320 0.001 0.000 0.300 214 A C -1.291 176.181 177.584 -0.186 0.000 1.153 214 A CA -0.516 51.435 52.037 -0.145 0.000 0.764 214 A CB 0.446 19.423 19.000 -0.038 0.000 1.174 214 A HN 0.434 nan 8.150 nan 0.000 0.467 215 F N 0.883 120.946 119.950 0.187 0.000 2.450 215 F HA 0.607 5.134 4.527 0.001 0.000 0.332 215 F C 0.559 176.613 175.800 0.423 0.000 1.093 215 F CA -0.108 58.075 58.000 0.306 0.000 1.003 215 F CB 2.075 41.220 39.000 0.241 0.000 1.151 215 F HN 0.659 nan 8.300 nan 0.000 0.474 216 Q N 2.553 122.722 119.800 0.614 0.000 2.353 216 Q HA 0.314 4.654 4.340 0.001 0.000 0.268 216 Q C -1.686 174.407 176.000 0.156 0.000 1.045 216 Q CA -0.935 55.102 55.803 0.389 0.000 0.811 216 Q CB 1.843 30.758 28.738 0.296 0.000 1.305 216 Q HN 0.682 nan 8.270 nan 0.000 0.447 217 Y N 2.991 123.215 120.300 -0.126 0.000 2.411 217 Y HA 0.032 4.582 4.550 0.001 0.000 0.333 217 Y C 0.886 176.650 175.900 -0.227 0.000 1.186 217 Y CA 0.463 58.293 58.100 -0.450 0.000 1.381 217 Y CB 1.317 39.609 38.460 -0.280 0.000 1.273 217 Y HN 0.615 nan 8.280 nan 0.000 0.546 218 V N 3.918 123.221 119.914 -1.019 0.000 2.380 218 V HA -0.282 3.838 4.120 0.001 0.000 0.251 218 V C 1.981 177.802 176.094 -0.454 0.000 1.063 218 V CA 2.863 64.735 62.300 -0.713 0.000 1.055 218 V CB -0.764 30.503 31.823 -0.926 0.000 0.657 218 V HN 0.994 nan 8.190 nan 0.000 0.455 219 S N -1.075 114.411 115.700 -0.356 0.000 2.399 219 S HA -0.219 4.251 4.470 0.001 0.000 0.231 219 S C 1.732 176.378 174.600 0.076 0.000 1.022 219 S CA 1.474 59.645 58.200 -0.047 0.000 0.983 219 S CB -0.591 62.684 63.200 0.126 0.000 0.803 219 S HN 0.688 nan 8.310 nan 0.000 0.480 220 D N 1.474 121.958 120.400 0.141 0.000 2.117 220 D HA -0.026 4.614 4.640 0.001 0.000 0.197 220 D C 1.922 178.443 176.300 0.368 0.000 0.987 220 D CA 0.988 55.162 54.000 0.290 0.000 0.829 220 D CB -0.478 40.484 40.800 0.270 0.000 0.961 220 D HN 0.375 nan 8.370 nan 0.000 0.460 221 L N 0.856 122.178 121.223 0.164 0.000 2.017 221 L HA -0.149 4.192 4.340 0.001 0.000 0.208 221 L C 2.281 179.129 176.870 -0.037 0.000 1.073 221 L CA 1.384 56.252 54.840 0.047 0.000 0.745 221 L CB -0.618 41.426 42.059 -0.025 0.000 0.894 221 L HN -0.139 nan 8.230 nan 0.000 0.432 222 V N 0.453 120.338 119.914 -0.049 0.000 2.332 222 V HA -0.304 3.817 4.120 0.001 0.000 0.248 222 V C 2.437 178.520 176.094 -0.018 0.000 1.055 222 V CA 1.962 64.223 62.300 -0.066 0.000 1.038 222 V CB -0.955 30.825 31.823 -0.071 0.000 0.651 222 V HN 0.533 nan 8.190 nan 0.000 0.450 223 N N 0.824 119.571 118.700 0.078 0.000 2.166 223 N HA -0.121 4.619 4.740 0.001 0.000 0.186 223 N C 1.892 177.415 175.510 0.022 0.000 1.019 223 N CA 1.654 54.788 53.050 0.139 0.000 0.856 223 N CB -0.694 37.968 38.487 0.293 0.000 0.993 223 N HN 0.535 nan 8.380 nan 0.000 0.426 224 G N 1.286 109.957 108.800 -0.214 0.000 2.418 224 G HA2 -0.146 3.814 3.960 0.001 0.000 0.217 224 G HA3 -0.146 3.814 3.960 0.001 0.000 0.217 224 G C 1.716 176.370 174.900 -0.410 0.000 1.158 224 G CA 0.314 44.896 45.100 -0.864 0.000 0.771 224 G HN 0.223 nan 8.290 nan 0.000 0.545 225 L N 0.235 121.331 121.223 -0.212 0.000 2.046 225 L HA -0.101 4.240 4.340 0.001 0.000 0.208 225 L C 2.980 179.898 176.870 0.080 0.000 1.077 225 L CA 0.587 55.399 54.840 -0.046 0.000 0.747 225 L CB -0.480 41.581 42.059 0.004 0.000 0.896 225 L HN 0.099 nan 8.230 nan 0.000 0.432 226 V N -0.143 119.803 119.914 0.053 0.000 2.358 226 V HA -0.225 3.896 4.120 0.001 0.000 0.246 226 V C 2.737 178.863 176.094 0.053 0.000 1.047 226 V CA 1.610 63.976 62.300 0.109 0.000 1.035 226 V CB -0.833 31.029 31.823 0.065 0.000 0.658 226 V HN 0.458 nan 8.190 nan 0.000 0.452 227 A N -0.202 122.622 122.820 0.007 0.000 1.908 227 A HA -0.102 4.218 4.320 0.001 0.000 0.218 227 A C 1.429 179.000 177.584 -0.021 0.000 1.181 227 A CA 1.330 53.370 52.037 0.006 0.000 0.627 227 A CB -0.433 18.576 19.000 0.015 0.000 0.818 227 A HN 0.407 nan 8.150 nan 0.000 0.445 231 S N 0.238 115.929 115.700 -0.014 0.000 2.686 231 S HA 0.382 4.852 4.470 0.001 0.000 0.270 231 S C 0.690 175.285 174.600 -0.008 0.000 1.194 231 S CA -0.207 57.991 58.200 -0.002 0.000 0.990 231 S CB 1.263 64.464 63.200 0.002 0.000 1.029 231 S HN 0.021 nan 8.310 nan 0.000 0.560 232 N N 0.008 118.709 118.700 0.002 0.000 2.279 232 N HA 0.205 4.945 4.740 0.001 0.000 0.226 232 N C -0.938 174.578 175.510 0.010 0.000 1.126 232 N CA 0.035 53.087 53.050 0.003 0.000 0.846 232 N CB 0.512 39.002 38.487 0.006 0.000 1.050 232 N HN 0.350 nan 8.380 nan 0.000 0.502 233 V N 1.791 121.712 119.914 0.011 0.000 2.348 233 V HA 0.110 4.231 4.120 0.001 0.000 0.270 233 V C 1.340 177.453 176.094 0.032 0.000 1.037 233 V CA -0.196 62.118 62.300 0.024 0.000 0.872 233 V CB 1.147 32.985 31.823 0.026 0.000 1.002 233 V HN 0.233 nan 8.190 nan 0.000 0.464 234 S N 2.250 117.983 115.700 0.055 0.000 2.503 234 S HA 0.044 4.514 4.470 0.001 0.000 0.215 234 S C 1.011 175.732 174.600 0.202 0.000 1.003 234 S CA 0.182 58.443 58.200 0.101 0.000 0.910 234 S CB 0.070 63.338 63.200 0.112 0.000 0.790 234 S HN 0.761 nan 8.310 nan 0.000 0.514 235 S N 2.503 118.282 115.700 0.132 0.000 2.603 235 S HA 0.512 4.983 4.470 0.001 0.000 0.268 235 S C -2.915 171.768 174.600 0.138 0.000 1.317 235 S CA -1.286 56.977 58.200 0.105 0.000 1.012 235 S CB -0.250 62.957 63.200 0.011 0.000 0.926 235 S HN 0.109 nan 8.310 nan 0.000 0.539 236 P HA 0.296 nan 4.420 nan 0.000 0.269 236 P C -1.183 176.184 177.300 0.113 0.000 1.209 236 P CA -0.354 62.830 63.100 0.139 0.000 0.776 236 P CB 0.424 32.206 31.700 0.138 0.000 0.876 237 V N 3.539 123.510 119.914 0.095 0.000 2.525 237 V HA 0.238 4.359 4.120 0.001 0.000 0.299 237 V C -0.090 176.070 176.094 0.110 0.000 1.034 237 V CA -0.854 61.497 62.300 0.085 0.000 0.863 237 V CB 1.580 33.420 31.823 0.030 0.000 0.999 237 V HN 0.446 nan 8.190 nan 0.000 0.423 238 N N 4.770 123.574 118.700 0.175 0.000 2.468 238 N HA 0.328 5.069 4.740 0.001 0.000 0.265 238 N C -0.745 174.840 175.510 0.125 0.000 1.199 238 N CA 0.184 53.383 53.050 0.248 0.000 0.928 238 N CB 1.057 39.684 38.487 0.235 0.000 1.059 238 N HN 0.550 nan 8.380 nan 0.000 0.467 239 L N 1.766 123.070 121.223 0.136 0.000 2.318 239 L HA 0.661 5.002 4.340 0.001 0.000 0.277 239 L C 0.718 177.723 176.870 0.224 0.000 1.008 239 L CA -0.585 54.258 54.840 0.004 0.000 0.846 239 L CB 1.437 43.355 42.059 -0.235 0.000 1.220 239 L HN 0.547 nan 8.230 nan 0.000 0.423 240 G N 1.653 110.617 108.800 0.273 0.000 2.559 240 G HA2 0.155 4.116 3.960 0.001 0.000 0.291 240 G HA3 0.155 4.116 3.960 0.001 0.000 0.291 240 G C -2.005 172.994 174.900 0.166 0.000 1.424 240 G CA -0.563 44.654 45.100 0.195 0.000 0.786 240 G HN 0.317 nan 8.290 nan 0.000 0.485 241 N N 0.825 119.597 118.700 0.119 0.000 2.422 241 N HA 0.382 5.122 4.740 0.001 0.000 0.266 241 N C -1.563 173.937 175.510 -0.016 0.000 1.007 241 N CA -2.030 51.062 53.050 0.071 0.000 0.941 241 N CB 2.441 41.020 38.487 0.154 0.000 1.115 241 N HN 0.099 nan 8.380 nan 0.000 0.492 242 P HA -0.035 nan 4.420 nan 0.000 0.242 242 P C -0.085 177.166 177.300 -0.081 0.000 1.197 242 P CA 0.493 63.529 63.100 -0.107 0.000 0.765 242 P CB 0.184 31.818 31.700 -0.111 0.000 0.936 243 E N 1.496 121.676 120.200 -0.034 0.000 2.081 243 E HA 0.021 4.371 4.350 0.001 0.000 0.270 243 E C -0.206 176.303 176.600 -0.152 0.000 1.180 243 E CA -0.216 56.144 56.400 -0.067 0.000 0.926 243 E CB 0.043 29.767 29.700 0.040 0.000 1.035 243 E HN 0.162 nan 8.360 nan 0.000 0.418 244 E N 4.582 124.638 120.200 -0.240 0.000 2.216 244 E HA 0.174 4.524 4.350 0.001 0.000 0.279 244 E C -0.918 175.447 176.600 -0.392 0.000 0.997 244 E CA -0.544 55.741 56.400 -0.191 0.000 0.817 244 E CB 0.671 30.346 29.700 -0.041 0.000 1.096 244 E HN 0.560 nan 8.360 nan 0.000 0.393 245 H N 1.085 120.246 119.070 0.152 0.000 2.985 245 H HA 0.190 4.746 4.556 0.001 0.000 0.360 245 H C -0.290 175.141 175.328 0.172 0.000 1.221 245 H CA -0.602 55.551 56.048 0.175 0.000 1.121 245 H CB 1.580 31.485 29.762 0.239 0.000 1.854 245 H HN 0.651 nan 8.280 nan 0.000 0.551 246 T N -0.840 113.898 114.554 0.307 0.000 2.860 246 T HA 0.123 4.473 4.350 0.001 0.000 0.299 246 T C 1.632 176.511 174.700 0.298 0.000 1.045 246 T CA -0.655 61.590 62.100 0.241 0.000 1.071 246 T CB 0.558 69.541 68.868 0.192 0.000 0.985 246 T HN 0.348 nan 8.240 nan 0.000 0.537 247 I N 1.273 122.006 120.570 0.273 0.000 2.361 247 I HA -0.059 4.112 4.170 0.001 0.000 0.251 247 I C 2.225 178.566 176.117 0.373 0.000 1.133 247 I CA 0.963 62.469 61.300 0.344 0.000 1.413 247 I CB -1.456 36.707 38.000 0.271 0.000 1.073 247 I HN 0.641 nan 8.210 nan 0.000 0.424 248 L N 1.184 122.571 121.223 0.273 0.000 2.046 248 L HA -0.169 4.172 4.340 0.001 0.000 0.208 248 L C 2.368 179.330 176.870 0.154 0.000 1.077 248 L CA 1.799 56.763 54.840 0.205 0.000 0.747 248 L CB -0.679 41.515 42.059 0.225 0.000 0.896 248 L HN 0.210 nan 8.230 nan 0.000 0.432 249 E N -1.309 118.999 120.200 0.180 0.000 2.085 249 E HA -0.273 4.078 4.350 0.001 0.000 0.194 249 E C 2.058 178.731 176.600 0.122 0.000 0.994 249 E CA 1.493 57.968 56.400 0.124 0.000 0.801 249 E CB -0.313 29.470 29.700 0.137 0.000 0.743 249 E HN 0.499 nan 8.360 nan 0.000 0.453 250 F N 1.293 121.296 119.950 0.088 0.000 2.134 250 F HA -0.177 4.350 4.527 0.001 0.000 0.299 250 F C 2.218 178.052 175.800 0.057 0.000 1.097 250 F CA 1.345 59.394 58.000 0.082 0.000 1.264 250 F CB -0.382 38.723 39.000 0.176 0.000 1.001 250 F HN -0.053 nan 8.300 nan 0.000 0.479 251 A N -0.185 122.691 122.820 0.094 0.000 1.883 251 A HA -0.259 4.061 4.320 0.001 0.000 0.217 251 A C 2.117 179.514 177.584 -0.311 0.000 1.186 251 A CA 1.933 53.758 52.037 -0.354 0.000 0.624 251 A CB -0.903 17.735 19.000 -0.604 0.000 0.822 251 A HN 0.570 nan 8.150 nan 0.000 0.444 252 Q N -1.145 118.547 119.800 -0.181 0.000 2.084 252 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 252 Q C 2.102 177.998 176.000 -0.174 0.000 0.978 252 Q CA 1.478 57.190 55.803 -0.151 0.000 0.844 252 Q CB -0.349 28.342 28.738 -0.078 0.000 0.898 252 Q HN 0.601 nan 8.270 nan 0.000 0.426 253 L N 0.557 121.657 121.223 -0.206 0.000 2.027 253 L HA -0.136 4.204 4.340 0.001 0.000 0.206 253 L C 1.945 178.646 176.870 -0.283 0.000 1.074 253 L CA 1.606 56.305 54.840 -0.235 0.000 0.745 253 L CB -0.269 41.629 42.059 -0.267 0.000 0.898 253 L HN 0.185 nan 8.230 nan 0.000 0.433 254 I N -0.458 119.873 120.570 -0.399 0.000 2.252 254 I HA -0.296 3.874 4.170 0.001 0.000 0.245 254 I C 2.560 178.541 176.117 -0.226 0.000 1.102 254 I CA 1.452 62.544 61.300 -0.348 0.000 1.385 254 I CB -0.400 37.351 38.000 -0.414 0.000 1.064 254 I HN 0.314 nan 8.210 nan 0.000 0.414 255 K N 1.064 121.326 120.400 -0.229 0.000 2.074 255 K HA -0.239 4.082 4.320 0.001 0.000 0.209 255 K C 1.913 178.434 176.600 -0.132 0.000 1.048 255 K CA 1.871 58.052 56.287 -0.177 0.000 0.926 255 K CB -0.030 32.358 32.500 -0.188 0.000 0.713 255 K HN 0.266 nan 8.250 nan 0.000 0.444 256 N N 0.826 119.448 118.700 -0.131 0.000 2.106 256 N HA -0.131 4.609 4.740 0.001 0.000 0.188 256 N C 1.847 177.306 175.510 -0.085 0.000 1.029 256 N CA 1.141 54.132 53.050 -0.098 0.000 0.848 256 N CB -0.248 38.183 38.487 -0.094 0.000 1.007 256 N HN 0.210 nan 8.380 nan 0.000 0.423 257 L N 0.257 121.420 121.223 -0.100 0.000 2.141 257 L HA -0.044 4.296 4.340 0.001 0.000 0.209 257 L C 2.008 178.846 176.870 -0.053 0.000 1.094 257 L CA 0.551 55.347 54.840 -0.074 0.000 0.763 257 L CB -0.180 41.828 42.059 -0.085 0.000 0.908 257 L HN -0.020 nan 8.230 nan 0.000 0.437 258 V N -0.327 119.547 119.914 -0.066 0.000 2.591 258 V HA 0.042 4.163 4.120 0.001 0.000 0.249 258 V C 1.464 177.533 176.094 -0.043 0.000 1.053 258 V CA 1.187 63.460 62.300 -0.046 0.000 1.068 258 V CB -0.644 31.145 31.823 -0.058 0.000 0.689 258 V HN 0.682 nan 8.190 nan 0.000 0.462 259 G N 1.055 109.822 108.800 -0.054 0.000 2.248 259 G HA2 -0.221 3.739 3.960 0.001 0.000 0.252 259 G HA3 -0.221 3.739 3.960 0.001 0.000 0.252 259 G C 0.136 175.006 174.900 -0.050 0.000 1.085 259 G CA 0.446 45.518 45.100 -0.048 0.000 0.845 259 G HN 0.673 nan 8.290 nan 0.000 0.494 260 S N -1.053 114.608 115.700 -0.065 0.000 2.565 260 S HA 0.705 5.176 4.470 0.001 0.000 0.290 260 S C 1.391 175.949 174.600 -0.070 0.000 1.150 260 S CA 0.621 58.780 58.200 -0.068 0.000 1.058 260 S CB 1.539 64.689 63.200 -0.085 0.000 1.032 260 S HN 1.397 nan 8.310 nan 0.000 0.510 261 G N 1.982 110.745 108.800 -0.062 0.000 3.284 261 G HA2 0.197 4.157 3.960 0.001 0.000 0.236 261 G HA3 0.197 4.157 3.960 0.001 0.000 0.236 261 G C 0.141 175.000 174.900 -0.069 0.000 1.158 261 G CA -0.294 44.771 45.100 -0.059 0.000 0.774 261 G HN 0.650 nan 8.290 nan 0.000 0.545 262 S N 0.550 116.199 115.700 -0.086 0.000 2.552 262 S HA 0.068 4.538 4.470 0.001 0.000 0.289 262 S C 0.453 174.985 174.600 -0.112 0.000 1.304 262 S CA -0.057 58.083 58.200 -0.100 0.000 1.063 262 S CB 1.327 64.451 63.200 -0.127 0.000 0.848 262 S HN 0.590 nan 8.310 nan 0.000 0.499 263 E N 1.764 121.902 120.200 -0.103 0.000 2.383 263 E HA 0.205 4.555 4.350 0.001 0.000 0.264 263 E C -0.704 175.792 176.600 -0.174 0.000 1.050 263 E CA -0.283 56.052 56.400 -0.109 0.000 0.896 263 E CB 0.464 30.118 29.700 -0.077 0.000 0.982 263 E HN 0.474 nan 8.360 nan 0.000 0.424 264 I N 3.909 124.356 120.570 -0.206 0.000 2.321 264 I HA 0.155 4.326 4.170 0.001 0.000 0.291 264 I C 0.083 175.952 176.117 -0.413 0.000 0.998 264 I CA -0.306 60.781 61.300 -0.355 0.000 1.227 264 I CB 1.256 39.031 38.000 -0.376 0.000 1.368 264 I HN 0.450 nan 8.210 nan 0.000 0.466 265 Q N 5.203 124.731 119.800 -0.453 0.000 2.348 265 Q HA 0.567 4.908 4.340 0.001 0.000 0.271 265 Q C -1.517 174.181 176.000 -0.504 0.000 1.067 265 Q CA -0.770 54.830 55.803 -0.337 0.000 0.839 265 Q CB 2.903 31.571 28.738 -0.117 0.000 1.354 265 Q HN 0.413 nan 8.270 nan 0.000 0.447 266 F N 1.813 121.792 119.950 0.048 0.000 2.403 266 F HA 0.418 4.945 4.527 0.001 0.000 0.355 266 F C -0.178 175.675 175.800 0.087 0.000 1.119 266 F CA -0.486 57.559 58.000 0.076 0.000 1.007 266 F CB 0.710 39.744 39.000 0.056 0.000 1.194 266 F HN 0.196 nan 8.300 nan 0.000 0.443 267 L N 0.587 121.964 121.223 0.257 0.000 2.421 267 L HA 0.520 4.860 4.340 0.001 0.000 0.267 267 L C 0.655 177.624 176.870 0.165 0.000 1.036 267 L CA -1.263 53.689 54.840 0.187 0.000 0.829 267 L CB 1.180 43.350 42.059 0.185 0.000 1.437 267 L HN 0.464 nan 8.230 nan 0.000 0.488 268 S N -0.330 115.414 115.700 0.073 0.000 2.568 268 S HA 0.020 4.490 4.470 0.001 0.000 0.282 268 S C -0.018 174.607 174.600 0.042 0.000 1.338 268 S CA -0.386 57.837 58.200 0.039 0.000 1.045 268 S CB 0.129 63.319 63.200 -0.016 0.000 0.873 268 S HN 0.446 nan 8.310 nan 0.000 0.516 269 E N 1.500 121.737 120.200 0.063 0.000 2.418 269 E HA 0.312 4.662 4.350 0.001 0.000 0.261 269 E C 0.116 176.725 176.600 0.014 0.000 1.070 269 E CA -0.138 56.311 56.400 0.081 0.000 0.931 269 E CB 0.447 30.194 29.700 0.078 0.000 0.954 269 E HN 0.699 nan 8.360 nan 0.000 0.439 270 A N 2.718 125.565 122.820 0.045 0.000 2.401 270 A HA 0.035 4.355 4.320 0.001 0.000 0.259 270 A C 0.104 177.706 177.584 0.031 0.000 1.103 270 A CA -0.261 51.780 52.037 0.008 0.000 0.789 270 A CB 0.464 19.507 19.000 0.073 0.000 1.035 270 A HN 0.660 nan 8.150 nan 0.000 0.491 271 Q N 1.195 121.003 119.800 0.013 0.000 2.311 271 Q HA 0.147 4.488 4.340 0.001 0.000 0.272 271 Q C -0.607 175.421 176.000 0.047 0.000 1.012 271 Q CA 0.413 56.232 55.803 0.027 0.000 0.891 271 Q CB 0.185 28.933 28.738 0.017 0.000 1.201 271 Q HN 0.770 nan 8.270 nan 0.000 0.391 272 D N 1.983 122.413 120.400 0.050 0.000 3.012 272 D HA -0.192 4.449 4.640 0.001 0.000 0.222 272 D C -1.001 175.344 176.300 0.076 0.000 1.167 272 D CA 1.221 55.255 54.000 0.057 0.000 0.854 272 D CB -0.862 39.968 40.800 0.050 0.000 1.107 272 D HN 0.639 nan 8.370 nan 0.000 0.421 273 D N 0.463 120.912 120.400 0.082 0.000 2.434 273 D HA 0.152 4.792 4.640 0.001 0.000 0.252 273 D C -2.255 174.106 176.300 0.100 0.000 1.185 273 D CA -1.075 52.983 54.000 0.097 0.000 0.886 273 D CB 0.691 41.555 40.800 0.107 0.000 1.148 273 D HN 0.012 nan 8.370 nan 0.000 0.483 274 P HA -0.014 nan 4.420 nan 0.000 0.264 274 P C 0.272 177.635 177.300 0.105 0.000 1.183 274 P CA -0.001 63.167 63.100 0.114 0.000 0.763 274 P CB 0.555 32.328 31.700 0.120 0.000 0.807 275 Q N 2.020 121.881 119.800 0.102 0.000 2.402 275 Q HA 0.017 4.358 4.340 0.001 0.000 0.206 275 Q C 0.550 176.591 176.000 0.068 0.000 0.919 275 Q CA 1.156 57.008 55.803 0.083 0.000 0.923 275 Q CB 0.184 28.964 28.738 0.071 0.000 1.048 275 Q HN 0.602 nan 8.270 nan 0.000 0.515 276 K N -1.086 119.361 120.400 0.079 0.000 2.575 276 K HA 0.670 4.991 4.320 0.001 0.000 0.279 276 K C -1.206 175.488 176.600 0.156 0.000 0.969 276 K CA -0.934 55.401 56.287 0.081 0.000 0.868 276 K CB 2.421 34.908 32.500 -0.020 0.000 1.457 276 K HN -0.136 nan 8.250 nan 0.000 0.426 277 R N 1.308 121.932 120.500 0.208 0.000 2.560 277 R HA 0.261 4.601 4.340 0.001 0.000 0.267 277 R C -2.138 174.302 176.300 0.233 0.000 1.150 277 R CA -0.625 55.626 56.100 0.252 0.000 0.997 277 R CB 1.850 32.264 30.300 0.190 0.000 1.250 277 R HN 0.806 nan 8.270 nan 0.000 0.433 278 K N 5.846 126.345 120.400 0.166 0.000 2.651 278 K HA 0.355 4.675 4.320 0.001 0.000 0.259 278 K C -2.828 173.625 176.600 -0.245 0.000 1.017 278 K CA -1.670 54.565 56.287 -0.087 0.000 0.897 278 K CB 2.114 34.445 32.500 -0.281 0.000 1.262 278 K HN 0.304 nan 8.250 nan 0.000 0.460 279 P HA 0.060 nan 4.420 nan 0.000 0.275 279 P C -0.965 176.098 177.300 -0.396 0.000 1.227 279 P CA -0.127 62.481 63.100 -0.820 0.000 0.781 279 P CB 0.865 31.684 31.700 -1.468 0.000 0.906 280 D N 2.864 123.103 120.400 -0.268 0.000 2.316 280 D HA 0.142 4.782 4.640 0.001 0.000 0.245 280 D C 0.792 177.040 176.300 -0.087 0.000 1.171 280 D CA -0.429 53.478 54.000 -0.155 0.000 0.856 280 D CB 0.095 40.827 40.800 -0.114 0.000 1.090 280 D HN 0.325 nan 8.370 nan 0.000 0.476 281 I N 1.015 121.555 120.570 -0.051 0.000 3.889 281 I HA 0.255 4.425 4.170 0.001 0.000 0.332 281 I C 1.652 177.807 176.117 0.063 0.000 1.493 281 I CA -0.673 60.653 61.300 0.043 0.000 1.158 281 I CB 0.322 38.390 38.000 0.114 0.000 1.117 281 I HN 0.137 nan 8.210 nan 0.000 0.411 282 K N 2.367 122.783 120.400 0.026 0.000 2.074 282 K HA -0.239 4.082 4.320 0.001 0.000 0.209 282 K C 2.105 178.739 176.600 0.056 0.000 1.048 282 K CA 1.847 58.152 56.287 0.030 0.000 0.926 282 K CB 0.027 32.533 32.500 0.011 0.000 0.713 282 K HN 0.462 nan 8.250 nan 0.000 0.444 283 K N -0.051 120.388 120.400 0.065 0.000 2.026 283 K HA -0.142 4.179 4.320 0.001 0.000 0.208 283 K C 1.984 178.642 176.600 0.096 0.000 1.048 283 K CA 1.320 57.651 56.287 0.073 0.000 0.929 283 K CB -0.211 32.334 32.500 0.074 0.000 0.713 283 K HN 0.242 nan 8.250 nan 0.000 0.439 284 A N 1.424 124.325 122.820 0.135 0.000 1.902 284 A HA -0.183 4.137 4.320 0.001 0.000 0.217 284 A C 1.903 179.625 177.584 0.230 0.000 1.181 284 A CA 1.688 53.844 52.037 0.198 0.000 0.623 284 A CB -0.357 18.834 19.000 0.318 0.000 0.818 284 A HN 0.319 nan 8.150 nan 0.000 0.443 285 K N -0.607 119.904 120.400 0.184 0.000 2.026 285 K HA 0.001 4.322 4.320 0.001 0.000 0.208 285 K C 0.634 177.287 176.600 0.089 0.000 1.048 285 K CA 0.659 57.018 56.287 0.120 0.000 0.929 285 K CB -0.372 32.163 32.500 0.058 0.000 0.713 285 K HN 0.427 nan 8.250 nan 0.000 0.439 289 G N 0.732 109.613 108.800 0.134 0.000 2.179 289 G HA2 -0.320 3.640 3.960 0.001 0.000 0.257 289 G HA3 -0.320 3.640 3.960 0.001 0.000 0.257 289 G C -0.315 174.683 174.900 0.162 0.000 1.010 289 G CA 0.667 45.837 45.100 0.117 0.000 0.736 289 G HN 0.410 nan 8.290 nan 0.000 0.513 290 W N 1.457 122.768 121.300 0.019 0.000 2.496 290 W HA 0.667 5.328 4.660 0.002 0.000 0.327 290 W C 0.184 176.712 176.519 0.016 0.000 1.086 290 W CA -0.358 56.999 57.345 0.020 0.000 1.222 290 W CB 0.876 30.351 29.460 0.025 0.000 1.304 290 W HN 0.449 nan 8.180 nan 0.000 0.547 291 E N 4.787 124.419 120.200 -0.947 0.000 2.412 291 E HA 0.487 4.838 4.350 0.001 0.000 0.279 291 E C -2.830 172.921 176.600 -1.414 0.000 0.984 291 E CA -2.413 53.241 56.400 -1.243 0.000 0.788 291 E CB 1.803 31.202 29.700 -0.502 0.000 1.277 291 E HN 0.057 nan 8.360 nan 0.000 0.455 292 P HA 0.011 nan 4.420 nan 0.000 0.271 292 P C 0.507 177.642 177.300 -0.275 0.000 1.216 292 P CA -0.321 62.485 63.100 -0.490 0.000 0.776 292 P CB 0.977 32.551 31.700 -0.209 0.000 0.881 293 V N 0.202 120.028 119.914 -0.147 0.000 3.556 293 V HA 0.192 4.313 4.120 0.001 0.000 0.287 293 V C 0.272 176.349 176.094 -0.028 0.000 1.422 293 V CA 0.135 62.383 62.300 -0.087 0.000 1.038 293 V CB 0.108 31.885 31.823 -0.078 0.000 0.850 293 V HN 0.114 nan 8.190 nan 0.000 0.437 294 V N 3.812 123.731 119.914 0.008 0.000 2.368 294 V HA 0.438 4.559 4.120 0.001 0.000 0.266 294 V C -2.033 174.087 176.094 0.043 0.000 1.045 294 V CA -1.407 60.900 62.300 0.011 0.000 0.899 294 V CB 0.610 32.443 31.823 0.016 0.000 1.006 294 V HN 0.380 nan 8.190 nan 0.000 0.470 295 P HA 0.075 nan 4.420 nan 0.000 0.269 295 P C 0.771 178.148 177.300 0.127 0.000 1.215 295 P CA -0.413 62.729 63.100 0.070 0.000 0.780 295 P CB 0.727 32.452 31.700 0.042 0.000 0.898 296 L N 2.710 124.048 121.223 0.193 0.000 2.012 296 L HA -0.212 4.129 4.340 0.001 0.000 0.210 296 L C 1.900 178.901 176.870 0.218 0.000 1.073 296 L CA 1.999 57.012 54.840 0.288 0.000 0.748 296 L CB -1.025 41.220 42.059 0.309 0.000 0.891 296 L HN 0.409 nan 8.230 nan 0.000 0.431 297 E N -0.780 119.493 120.200 0.121 0.000 2.072 297 E HA -0.275 4.075 4.350 0.001 0.000 0.191 297 E C 2.054 178.686 176.600 0.052 0.000 0.985 297 E CA 1.262 57.700 56.400 0.064 0.000 0.801 297 E CB -0.126 29.591 29.700 0.028 0.000 0.750 297 E HN 0.659 nan 8.360 nan 0.000 0.452 298 E N 0.373 120.589 120.200 0.028 0.000 2.058 298 E HA -0.177 4.173 4.350 0.001 0.000 0.194 298 E C 2.170 178.718 176.600 -0.087 0.000 0.997 298 E CA 1.288 57.667 56.400 -0.036 0.000 0.801 298 E CB -0.201 29.460 29.700 -0.066 0.000 0.746 298 E HN 0.246 nan 8.360 nan 0.000 0.450 299 G N 1.275 110.038 108.800 -0.062 0.000 2.421 299 G HA2 -0.252 3.708 3.960 0.001 0.000 0.216 299 G HA3 -0.252 3.708 3.960 0.001 0.000 0.216 299 G C 1.614 176.745 174.900 0.386 0.000 1.171 299 G CA 0.817 45.857 45.100 -0.101 0.000 0.775 299 G HN 0.225 nan 8.290 nan 0.000 0.543 300 L N 0.484 121.965 121.223 0.431 0.000 2.083 300 L HA -0.101 4.239 4.340 0.001 0.000 0.209 300 L C 2.737 179.726 176.870 0.199 0.000 1.083 300 L CA 0.845 55.854 54.840 0.283 0.000 0.752 300 L CB -0.380 41.690 42.059 0.020 0.000 0.899 300 L HN 0.146 nan 8.230 nan 0.000 0.433 301 N N 0.273 119.045 118.700 0.120 0.000 2.166 301 N HA -0.164 4.577 4.740 0.001 0.000 0.186 301 N C 1.756 177.347 175.510 0.136 0.000 1.019 301 N CA 1.187 54.291 53.050 0.091 0.000 0.856 301 N CB -0.102 38.405 38.487 0.032 0.000 0.993 301 N HN 0.348 nan 8.380 nan 0.000 0.426 302 K N 0.746 121.217 120.400 0.119 0.000 2.057 302 K HA 0.001 4.322 4.320 0.001 0.000 0.207 302 K C 2.061 178.849 176.600 0.313 0.000 1.049 302 K CA 1.256 57.647 56.287 0.173 0.000 0.931 302 K CB -0.103 32.427 32.500 0.050 0.000 0.714 302 K HN 0.119 nan 8.250 nan 0.000 0.440 303 A N 1.319 124.369 122.820 0.382 0.000 1.898 303 A HA -0.124 4.197 4.320 0.001 0.000 0.216 303 A C 2.113 179.921 177.584 0.374 0.000 1.181 303 A CA 1.203 53.479 52.037 0.398 0.000 0.620 303 A CB -0.545 18.791 19.000 0.559 0.000 0.819 303 A HN 0.168 nan 8.150 nan 0.000 0.442 304 I N -1.204 119.557 120.570 0.319 0.000 2.226 304 I HA -0.284 3.887 4.170 0.001 0.000 0.245 304 I C 2.499 178.756 176.117 0.234 0.000 1.100 304 I CA 1.815 63.275 61.300 0.268 0.000 1.374 304 I CB -0.476 37.619 38.000 0.159 0.000 1.057 304 I HN 0.567 nan 8.210 nan 0.000 0.413 305 H N 0.361 119.510 119.070 0.133 0.000 2.319 305 H HA -0.314 4.243 4.556 0.001 0.000 0.299 305 H C 2.178 177.548 175.328 0.070 0.000 1.092 305 H CA 2.241 58.342 56.048 0.088 0.000 1.302 305 H CB -0.514 29.295 29.762 0.080 0.000 1.373 305 H HN 0.420 nan 8.280 nan 0.000 0.497 306 Y N -0.187 120.055 120.300 -0.096 0.000 2.128 306 Y HA -0.279 4.272 4.550 0.001 0.000 0.284 306 Y C 1.896 177.631 175.900 -0.276 0.000 1.154 306 Y CA 2.198 60.144 58.100 -0.257 0.000 1.149 306 Y CB -0.717 37.574 38.460 -0.282 0.000 0.976 306 Y HN 0.252 nan 8.280 nan 0.000 0.505 307 F N -0.221 119.656 119.950 -0.121 0.000 2.259 307 F HA -0.072 4.455 4.527 0.001 0.000 0.298 307 F C 2.704 178.379 175.800 -0.209 0.000 1.088 307 F CA 1.182 59.063 58.000 -0.198 0.000 1.358 307 F CB -0.303 38.695 39.000 -0.004 0.000 1.040 307 F HN -0.075 nan 8.300 nan 0.000 0.505 308 R N 1.050 121.551 120.500 0.003 0.000 2.081 308 R HA -0.158 4.183 4.340 0.001 0.000 0.235 308 R C 2.075 178.293 176.300 -0.137 0.000 1.131 308 R CA 1.466 57.538 56.100 -0.046 0.000 0.960 308 R CB -0.100 30.189 30.300 -0.019 0.000 0.856 308 R HN 0.176 nan 8.270 nan 0.000 0.436 309 K N 0.033 120.274 120.400 -0.265 0.000 2.057 309 K HA -0.143 4.177 4.320 0.001 0.000 0.207 309 K C 2.028 178.468 176.600 -0.267 0.000 1.049 309 K CA 1.311 57.425 56.287 -0.289 0.000 0.931 309 K CB -0.031 32.233 32.500 -0.394 0.000 0.714 309 K HN 0.213 nan 8.250 nan 0.000 0.440 310 E N 1.020 121.004 120.200 -0.359 0.000 2.077 310 E HA -0.154 4.197 4.350 0.001 0.000 0.193 310 E C 2.101 178.620 176.600 -0.135 0.000 0.989 310 E CA 0.980 57.209 56.400 -0.284 0.000 0.800 310 E CB -0.147 29.358 29.700 -0.324 0.000 0.746 310 E HN 0.304 nan 8.360 nan 0.000 0.452 311 L N 0.821 121.990 121.223 -0.089 0.000 2.191 311 L HA -0.166 4.175 4.340 0.001 0.000 0.212 311 L C 2.279 179.112 176.870 -0.062 0.000 1.103 311 L CA 0.933 55.739 54.840 -0.057 0.000 0.769 311 L CB -0.219 41.817 42.059 -0.038 0.000 0.908 311 L HN 0.108 nan 8.230 nan 0.000 0.438 312 E N -1.208 118.945 120.200 -0.078 0.000 2.072 312 E HA -0.183 4.167 4.350 0.001 0.000 0.190 312 E C 2.134 178.694 176.600 -0.067 0.000 0.982 312 E CA 1.166 57.525 56.400 -0.068 0.000 0.803 312 E CB -0.141 29.515 29.700 -0.074 0.000 0.755 312 E HN 0.410 nan 8.360 nan 0.000 0.453 313 Y N -0.391 119.857 120.300 -0.087 0.000 2.556 313 Y HA -0.180 4.370 4.550 0.001 0.000 0.290 313 Y C 2.678 178.543 175.900 -0.059 0.000 1.149 313 Y CA 1.048 59.102 58.100 -0.076 0.000 1.329 313 Y CB -1.337 37.065 38.460 -0.097 0.000 0.975 313 Y HN 0.437 nan 8.280 nan 0.000 0.561 314 Q N 0.116 119.882 119.800 -0.056 0.000 2.263 314 Q HA 0.438 4.778 4.340 0.001 0.000 0.196 314 Q C 1.745 177.725 176.000 -0.033 0.000 0.965 314 Q CA 0.560 56.338 55.803 -0.041 0.000 0.851 314 Q CB -1.016 27.698 28.738 -0.040 0.000 0.948 314 Q HN 0.632 nan 8.270 nan 0.000 0.516 315 A N 0.000 122.800 122.820 -0.034 0.000 2.254 315 A HA 0.000 4.320 4.320 0.001 0.000 0.244 315 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 315 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 315 A HN 0.000 nan 8.150 nan 0.000 0.486