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 2qkx_1_A DATA FIRST_RESID 2 DATA SEQUENCE TFPGDTAVLV LAAGPGTRMR SDTPKVLHTL AGRSMLSHVL HAIAKLAPQR DATA SEQUENCE LIVVLGHDHQ RIAPLVGELA DTLGRTIDVA LQDRPLGTGH AVLCGLSALP DATA SEQUENCE DDYAGNVVVT SGDTPLLDAD TLADLIATHR AVSAAVTVLT TTLDDPFGYG DATA SEQUENCE RILRTQDHEV MAIVEQTDAT PSQREIREVN AGVYAFDIAA LRSALSRLSS DATA SEQUENCE NNAQQELYLT DVIAILRSDG QTVHASHVDD SALVAGVNNR VQLAELASEL DATA SEQUENCE NRRVVAAHQL AGVTVVDPAT TWIDVDVTIG RDTVIHPGTQ LLGRTQIGGR DATA SEQUENCE CVVGPDTTLT DVAVGDGASV VRTHGSSSSI GDGAAVGPFT YLRPGTALGA DATA SEQUENCE DGKLGAFVEV KNSTIGTGTK VPHLTYVGDA DIGEYSNI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.639 174.700 -0.102 0.000 1.109 2 T CA 0.000 61.981 62.100 -0.197 0.000 1.349 2 T CB 0.000 68.813 68.868 -0.092 0.000 0.612 3 F N 3.153 123.123 119.950 0.034 0.000 2.411 3 F HA 0.595 5.123 4.527 0.001 0.000 0.355 3 F C -1.535 174.289 175.800 0.040 0.000 1.117 3 F CA -2.041 55.983 58.000 0.041 0.000 1.139 3 F CB 0.602 39.632 39.000 0.049 0.000 1.120 3 F HN 0.432 nan 8.300 nan 0.000 0.493 4 P HA 0.375 nan 4.420 nan 0.000 0.274 4 P C 0.030 177.404 177.300 0.124 0.000 1.231 4 P CA -0.098 63.102 63.100 0.167 0.000 0.790 4 P CB 1.753 33.528 31.700 0.125 0.000 0.951 5 G N -0.435 108.404 108.800 0.065 0.000 2.579 5 G HA2 0.226 4.188 3.960 0.002 0.000 0.160 5 G HA3 0.226 4.188 3.960 0.002 0.000 0.160 5 G C 0.026 174.955 174.900 0.048 0.000 1.386 5 G CA 0.387 45.524 45.100 0.062 0.000 0.713 5 G HN 0.627 nan 8.290 nan 0.000 0.688 6 D N 1.578 121.983 120.400 0.008 0.000 2.558 6 D HA 0.562 5.203 4.640 0.002 0.000 0.221 6 D C -0.166 176.173 176.300 0.065 0.000 1.143 6 D CA 0.032 54.033 54.000 0.002 0.000 1.010 6 D CB -0.295 40.410 40.800 -0.158 0.000 1.068 6 D HN 0.173 nan 8.370 nan 0.000 0.511 7 T N 0.225 114.826 114.554 0.077 0.000 2.823 7 T HA 0.698 5.049 4.350 0.002 0.000 0.279 7 T C -0.187 174.515 174.700 0.002 0.000 0.998 7 T CA -0.348 61.745 62.100 -0.013 0.000 0.994 7 T CB 1.630 70.299 68.868 -0.332 0.000 0.960 7 T HN 0.693 nan 8.240 nan 0.000 0.448 8 A N 2.916 125.741 122.820 0.007 0.000 2.318 8 A HA 0.736 5.058 4.320 0.002 0.000 0.317 8 A C -0.593 176.925 177.584 -0.109 0.000 1.159 8 A CA -0.609 51.363 52.037 -0.108 0.000 0.799 8 A CB 0.880 19.706 19.000 -0.290 0.000 1.194 8 A HN 0.667 nan 8.150 nan 0.000 0.479 9 V N 3.638 123.494 119.914 -0.096 0.000 2.398 9 V HA 0.334 4.455 4.120 0.002 0.000 0.286 9 V C -0.699 175.384 176.094 -0.018 0.000 1.026 9 V CA -0.455 61.821 62.300 -0.040 0.000 0.868 9 V CB 1.222 33.051 31.823 0.009 0.000 0.982 9 V HN 0.731 nan 8.190 nan 0.000 0.443 10 L N 6.021 127.244 121.223 0.000 0.000 2.257 10 L HA 0.442 4.784 4.340 0.002 0.000 0.290 10 L C -0.027 176.864 176.870 0.035 0.000 1.044 10 L CA 0.115 54.956 54.840 0.002 0.000 0.810 10 L CB 1.633 43.686 42.059 -0.010 0.000 1.193 10 L HN 0.407 nan 8.230 nan 0.000 0.425 11 V N 5.480 125.413 119.914 0.032 0.000 2.348 11 V HA 0.292 4.414 4.120 0.002 0.000 0.270 11 V C 0.303 176.421 176.094 0.040 0.000 1.037 11 V CA -0.596 61.733 62.300 0.048 0.000 0.872 11 V CB 0.936 32.789 31.823 0.049 0.000 1.002 11 V HN 0.450 nan 8.190 nan 0.000 0.464 12 L N 4.815 126.068 121.223 0.049 0.000 2.283 12 L HA 0.573 4.914 4.340 0.002 0.000 0.287 12 L C 0.747 177.644 176.870 0.046 0.000 1.073 12 L CA -0.045 54.821 54.840 0.042 0.000 0.822 12 L CB 0.862 42.949 42.059 0.046 0.000 1.186 12 L HN 0.740 nan 8.230 nan 0.000 0.436 13 A N 2.659 125.505 122.820 0.043 0.000 2.674 13 A HA 0.572 4.893 4.320 0.002 0.000 0.286 13 A C 1.004 178.618 177.584 0.049 0.000 0.980 13 A CA 0.177 52.242 52.037 0.047 0.000 1.028 13 A CB 0.451 19.481 19.000 0.050 0.000 1.199 13 A HN 0.738 nan 8.150 nan 0.000 0.499 14 A N -0.386 122.462 122.820 0.047 0.000 2.348 14 A HA 0.546 4.867 4.320 0.002 0.000 0.224 14 A C 1.286 178.899 177.584 0.048 0.000 1.227 14 A CA 0.557 52.626 52.037 0.054 0.000 0.885 14 A CB -0.308 18.725 19.000 0.056 0.000 0.933 14 A HN 0.875 nan 8.150 nan 0.000 0.506 15 G N 0.332 109.155 108.800 0.039 0.000 2.699 15 G HA2 0.354 4.316 3.960 0.002 0.000 0.246 15 G HA3 0.354 4.316 3.960 0.002 0.000 0.246 15 G C -0.982 173.935 174.900 0.028 0.000 1.219 15 G CA -0.376 44.742 45.100 0.029 0.000 0.866 15 G HN 0.194 nan 8.290 nan 0.000 0.572 16 P HA 0.119 nan 4.420 nan 0.000 0.230 16 P C 1.205 178.515 177.300 0.016 0.000 1.168 16 P CA 0.871 63.983 63.100 0.020 0.000 0.793 16 P CB 0.382 32.092 31.700 0.016 0.000 0.851 17 G N -0.181 108.625 108.800 0.009 0.000 2.225 17 G HA2 -0.303 3.658 3.960 0.002 0.000 0.267 17 G HA3 -0.303 3.658 3.960 0.002 0.000 0.267 17 G C 0.935 175.830 174.900 -0.008 0.000 1.024 17 G CA 0.824 45.923 45.100 -0.002 0.000 0.784 17 G HN 0.282 nan 8.290 nan 0.000 0.507 18 T N -0.438 114.116 114.554 0.000 0.000 2.803 18 T HA -0.090 4.262 4.350 0.002 0.000 0.269 18 T C 2.340 177.038 174.700 -0.003 0.000 1.052 18 T CA 1.589 63.691 62.100 0.003 0.000 1.136 18 T CB -0.083 68.791 68.868 0.010 0.000 0.864 18 T HN 0.539 nan 8.240 nan 0.000 0.467 19 R N 0.064 120.559 120.500 -0.008 0.000 2.275 19 R HA 0.217 4.559 4.340 0.002 0.000 0.199 19 R C 2.093 178.375 176.300 -0.030 0.000 0.989 19 R CA 0.285 56.381 56.100 -0.007 0.000 1.016 19 R CB -0.077 30.228 30.300 0.007 0.000 0.918 19 R HN 0.264 nan 8.270 nan 0.000 0.473 20 M N 0.386 119.949 119.600 -0.062 0.000 2.296 20 M HA -0.065 4.416 4.480 0.002 0.000 0.265 20 M C 0.258 176.518 176.300 -0.067 0.000 1.064 20 M CA 1.028 56.254 55.300 -0.123 0.000 1.109 20 M CB -0.433 32.026 32.600 -0.235 0.000 1.396 20 M HN 0.063 nan 8.290 nan 0.000 0.430 21 R N 0.805 121.289 120.500 -0.026 0.000 3.127 21 R HA -0.120 4.222 4.340 0.002 0.000 0.247 21 R C -0.205 176.109 176.300 0.024 0.000 0.896 21 R CA 0.561 56.661 56.100 0.002 0.000 0.624 21 R CB -2.221 28.081 30.300 0.002 0.000 1.154 21 R HN 0.347 nan 8.270 nan 0.000 0.474 22 S N -0.869 114.858 115.700 0.044 0.000 2.541 22 S HA 0.286 4.758 4.470 0.002 0.000 0.271 22 S C 0.294 174.948 174.600 0.090 0.000 1.133 22 S CA -0.909 57.351 58.200 0.101 0.000 0.876 22 S CB 1.657 64.998 63.200 0.235 0.000 1.105 22 S HN 0.232 nan 8.310 nan 0.000 0.470 23 D N 1.804 122.248 120.400 0.073 0.000 2.347 23 D HA 0.087 4.728 4.640 0.002 0.000 0.215 23 D C 0.244 176.576 176.300 0.054 0.000 0.976 23 D CA 0.902 54.930 54.000 0.047 0.000 0.884 23 D CB 0.095 40.909 40.800 0.024 0.000 0.915 23 D HN 0.426 nan 8.370 nan 0.000 0.526 24 T N 2.718 117.327 114.554 0.091 0.000 2.771 24 T HA 0.295 4.646 4.350 0.002 0.000 0.291 24 T C -2.455 172.344 174.700 0.163 0.000 0.954 24 T CA -1.484 60.649 62.100 0.054 0.000 1.045 24 T CB 1.926 70.713 68.868 -0.136 0.000 0.917 24 T HN -0.139 nan 8.240 nan 0.000 0.484 25 P HA 0.070 nan 4.420 nan 0.000 0.266 25 P C 0.900 178.327 177.300 0.211 0.000 1.195 25 P CA -0.274 62.898 63.100 0.119 0.000 0.768 25 P CB 0.684 32.424 31.700 0.066 0.000 0.838 26 K N 2.941 123.425 120.400 0.140 0.000 2.034 26 K HA -0.209 4.112 4.320 0.002 0.000 0.214 26 K C 1.434 178.133 176.600 0.165 0.000 1.051 26 K CA 2.544 58.892 56.287 0.101 0.000 0.931 26 K CB -0.702 31.800 32.500 0.003 0.000 0.715 26 K HN 0.328 nan 8.250 nan 0.000 0.446 27 V N -0.565 119.419 119.914 0.118 0.000 3.078 27 V HA -0.075 4.047 4.120 0.002 0.000 0.265 27 V C 1.788 177.953 176.094 0.118 0.000 1.122 27 V CA 1.243 63.609 62.300 0.109 0.000 1.141 27 V CB -0.545 31.327 31.823 0.082 0.000 0.735 27 V HN 0.257 nan 8.190 nan 0.000 0.498 28 L N -0.686 120.613 121.223 0.125 0.000 2.558 28 L HA 0.207 4.548 4.340 0.002 0.000 0.225 28 L C 1.247 178.147 176.870 0.051 0.000 1.128 28 L CA 0.050 54.930 54.840 0.067 0.000 0.868 28 L CB -0.667 41.405 42.059 0.021 0.000 1.006 28 L HN 0.414 nan 8.230 nan 0.000 0.454 29 H N 0.469 119.558 119.070 0.032 0.000 2.815 29 H HA 0.036 4.593 4.556 0.002 0.000 0.350 29 H C 0.066 175.421 175.328 0.045 0.000 1.080 29 H CA 0.522 56.589 56.048 0.031 0.000 1.433 29 H CB 1.369 31.149 29.762 0.030 0.000 1.432 29 H HN -0.088 nan 8.280 nan 0.000 0.592 30 T N 2.622 117.235 114.554 0.098 0.000 2.929 30 T HA 0.430 4.781 4.350 0.002 0.000 0.284 30 T C -0.997 173.767 174.700 0.106 0.000 1.014 30 T CA -0.764 61.374 62.100 0.065 0.000 1.051 30 T CB 0.488 69.353 68.868 -0.004 0.000 1.028 30 T HN 0.302 nan 8.240 nan 0.000 0.485 31 L N 4.223 125.530 121.223 0.140 0.000 2.752 31 L HA 0.586 4.927 4.340 0.002 0.000 0.257 31 L C 0.197 177.227 176.870 0.268 0.000 0.968 31 L CA 0.712 55.672 54.840 0.201 0.000 0.953 31 L CB 0.441 42.659 42.059 0.264 0.000 1.286 31 L HN 1.005 nan 8.230 nan 0.000 0.443 32 A N 3.415 126.346 122.820 0.186 0.000 2.822 32 A HA 0.228 4.549 4.320 0.002 0.000 0.287 32 A C 1.734 179.411 177.584 0.156 0.000 1.479 32 A CA 1.681 53.838 52.037 0.200 0.000 0.779 32 A CB -2.119 17.017 19.000 0.226 0.000 1.022 32 A HN 2.673 nan 8.150 nan 0.000 0.532 33 G N -2.725 106.128 108.800 0.088 0.000 2.176 33 G HA2 -0.170 3.792 3.960 0.002 0.000 0.232 33 G HA3 -0.170 3.792 3.960 0.002 0.000 0.232 33 G C 0.026 174.899 174.900 -0.046 0.000 0.986 33 G CA 0.634 45.748 45.100 0.023 0.000 0.643 33 G HN 1.381 nan 8.290 nan 0.000 0.522 34 R N 0.147 120.591 120.500 -0.095 0.000 2.771 34 R HA 0.602 4.943 4.340 0.002 0.000 0.274 34 R C 0.200 176.395 176.300 -0.174 0.000 0.987 34 R CA -0.073 55.857 56.100 -0.283 0.000 0.908 34 R CB 1.657 31.478 30.300 -0.798 0.000 1.213 34 R HN 0.461 nan 8.270 nan 0.000 0.468 35 S N 0.980 116.616 115.700 -0.107 0.000 2.593 35 S HA 0.133 4.604 4.470 0.002 0.000 0.269 35 S C 1.497 176.138 174.600 0.067 0.000 1.334 35 S CA -0.579 57.626 58.200 0.008 0.000 1.015 35 S CB 0.841 64.050 63.200 0.016 0.000 0.912 35 S HN 0.622 nan 8.310 nan 0.000 0.541 36 M N 0.601 120.302 119.600 0.168 0.000 2.144 36 M HA -0.133 4.348 4.480 0.002 0.000 0.260 36 M C 2.005 178.413 176.300 0.180 0.000 1.067 36 M CA 1.506 56.944 55.300 0.231 0.000 1.095 36 M CB -0.698 32.002 32.600 0.166 0.000 1.365 36 M HN 0.785 nan 8.290 nan 0.000 0.406 37 L N -0.514 120.779 121.223 0.116 0.000 2.093 37 L HA -0.136 4.205 4.340 0.002 0.000 0.208 37 L C 2.592 179.517 176.870 0.092 0.000 1.085 37 L CA 1.731 56.628 54.840 0.094 0.000 0.755 37 L CB -0.563 41.537 42.059 0.069 0.000 0.904 37 L HN 0.179 nan 8.230 nan 0.000 0.435 38 S N -1.457 114.280 115.700 0.062 0.000 2.356 38 S HA -0.232 4.240 4.470 0.002 0.000 0.223 38 S C 2.084 176.810 174.600 0.210 0.000 1.032 38 S CA 1.180 59.437 58.200 0.095 0.000 1.005 38 S CB -0.451 62.756 63.200 0.012 0.000 0.867 38 S HN 0.638 nan 8.310 nan 0.000 0.449 39 H N 0.571 119.743 119.070 0.170 0.000 2.289 39 H HA -0.062 4.495 4.556 0.003 0.000 0.296 39 H C 2.348 177.762 175.328 0.143 0.000 1.091 39 H CA 1.903 58.028 56.048 0.128 0.000 1.274 39 H CB -0.870 28.936 29.762 0.073 0.000 1.364 39 H HN 0.312 nan 8.280 nan 0.000 0.490 40 V N 1.279 121.345 119.914 0.252 0.000 2.427 40 V HA -0.200 3.921 4.120 0.002 0.000 0.248 40 V C 2.870 179.046 176.094 0.137 0.000 1.051 40 V CA 1.187 63.587 62.300 0.168 0.000 1.048 40 V CB -0.598 31.304 31.823 0.132 0.000 0.666 40 V HN 0.235 nan 8.190 nan 0.000 0.456 41 L N -1.035 120.258 121.223 0.115 0.000 2.109 41 L HA -0.128 4.213 4.340 0.002 0.000 0.207 41 L C 2.542 179.429 176.870 0.028 0.000 1.086 41 L CA 1.531 56.401 54.840 0.049 0.000 0.760 41 L CB -0.763 41.290 42.059 -0.010 0.000 0.910 41 L HN 0.380 nan 8.230 nan 0.000 0.437 42 H N -0.057 119.043 119.070 0.051 0.000 2.253 42 H HA -0.188 4.370 4.556 0.003 0.000 0.296 42 H C 2.333 177.691 175.328 0.050 0.000 1.074 42 H CA 1.910 57.986 56.048 0.046 0.000 1.263 42 H CB -0.306 29.484 29.762 0.048 0.000 1.363 42 H HN 0.335 nan 8.280 nan 0.000 0.489 43 A N 0.760 123.701 122.820 0.201 0.000 1.896 43 A HA -0.252 4.069 4.320 0.002 0.000 0.220 43 A C 2.463 180.093 177.584 0.077 0.000 1.206 43 A CA 2.272 54.376 52.037 0.112 0.000 0.647 43 A CB -1.047 18.012 19.000 0.099 0.000 0.828 43 A HN 0.400 nan 8.150 nan 0.000 0.455 44 I N -0.537 120.094 120.570 0.102 0.000 2.113 44 I HA -0.271 3.900 4.170 0.002 0.000 0.238 44 I C 3.015 179.199 176.117 0.111 0.000 1.070 44 I CA 1.094 62.471 61.300 0.128 0.000 1.332 44 I CB -0.524 37.566 38.000 0.151 0.000 1.044 44 I HN 0.366 nan 8.210 nan 0.000 0.402 45 A N 1.144 124.008 122.820 0.072 0.000 1.971 45 A HA -0.368 3.954 4.320 0.002 0.000 0.222 45 A C 2.570 180.179 177.584 0.042 0.000 1.182 45 A CA 3.052 55.118 52.037 0.050 0.000 0.649 45 A CB -1.156 17.840 19.000 -0.006 0.000 0.818 45 A HN 0.433 nan 8.150 nan 0.000 0.458 46 K N -0.506 119.910 120.400 0.027 0.000 2.160 46 K HA -0.006 4.316 4.320 0.002 0.000 0.206 46 K C 1.826 178.393 176.600 -0.054 0.000 1.047 46 K CA 1.836 58.121 56.287 -0.003 0.000 0.930 46 K CB -1.065 31.433 32.500 -0.004 0.000 0.720 46 K HN 0.546 nan 8.250 nan 0.000 0.450 47 L N -1.217 119.938 121.223 -0.114 0.000 2.418 47 L HA 0.314 4.655 4.340 0.002 0.000 0.218 47 L C 1.334 178.205 176.870 0.003 0.000 1.125 47 L CA 0.561 55.214 54.840 -0.311 0.000 0.835 47 L CB -0.109 41.322 42.059 -1.047 0.000 0.953 47 L HN 0.505 nan 8.230 nan 0.000 0.454 48 A N -0.145 122.761 122.820 0.144 0.000 2.429 48 A HA -0.107 4.215 4.320 0.002 0.000 0.290 48 A C -2.090 175.670 177.584 0.294 0.000 1.439 48 A CA -0.361 51.784 52.037 0.181 0.000 0.731 48 A CB -2.124 16.940 19.000 0.107 0.000 1.138 48 A HN 0.214 nan 8.150 nan 0.000 0.384 49 P HA 0.084 nan 4.420 nan 0.000 0.272 49 P C 0.905 178.272 177.300 0.111 0.000 1.240 49 P CA -0.107 63.106 63.100 0.189 0.000 0.791 49 P CB 0.565 32.306 31.700 0.068 0.000 0.978 50 Q N 0.138 119.989 119.800 0.084 0.000 2.172 50 Q HA -0.093 4.249 4.340 0.002 0.000 0.200 50 Q C 0.063 176.091 176.000 0.046 0.000 0.964 50 Q CA 1.107 56.967 55.803 0.094 0.000 0.855 50 Q CB 0.266 29.100 28.738 0.160 0.000 0.918 50 Q HN 0.317 nan 8.270 nan 0.000 0.444 51 R N -0.120 120.376 120.500 -0.007 0.000 2.807 51 R HA 0.526 4.868 4.340 0.002 0.000 0.276 51 R C -1.252 175.017 176.300 -0.053 0.000 0.979 51 R CA -0.696 55.361 56.100 -0.071 0.000 0.928 51 R CB 1.495 31.666 30.300 -0.214 0.000 1.191 51 R HN 0.138 nan 8.270 nan 0.000 0.471 52 L N 2.981 124.178 121.223 -0.044 0.000 2.491 52 L HA 0.550 4.892 4.340 0.002 0.000 0.267 52 L C -1.287 175.563 176.870 -0.034 0.000 0.971 52 L CA -0.400 54.426 54.840 -0.022 0.000 0.857 52 L CB 1.346 43.409 42.059 0.007 0.000 1.226 52 L HN 0.540 nan 8.230 nan 0.000 0.408 53 I N 5.297 125.844 120.570 -0.038 0.000 2.410 53 I HA 0.357 4.528 4.170 0.002 0.000 0.286 53 I C -0.626 175.480 176.117 -0.019 0.000 1.009 53 I CA -0.827 60.448 61.300 -0.041 0.000 1.111 53 I CB 2.084 40.043 38.000 -0.069 0.000 1.262 53 I HN 0.167 nan 8.210 nan 0.000 0.443 54 V N 7.285 127.193 119.914 -0.011 0.000 2.350 54 V HA 0.229 4.350 4.120 0.002 0.000 0.276 54 V C 0.210 176.304 176.094 -0.000 0.000 1.028 54 V CA -0.675 61.627 62.300 0.004 0.000 0.860 54 V CB 1.578 33.409 31.823 0.013 0.000 0.990 54 V HN 0.385 nan 8.190 nan 0.000 0.453 55 V N 7.053 126.968 119.914 0.003 0.000 2.389 55 V HA 0.269 4.390 4.120 0.002 0.000 0.264 55 V C 0.045 176.152 176.094 0.022 0.000 1.049 55 V CA -0.244 62.056 62.300 0.000 0.000 0.932 55 V CB 0.879 32.699 31.823 -0.005 0.000 1.011 55 V HN 0.489 nan 8.190 nan 0.000 0.475 56 L N 4.624 125.863 121.223 0.025 0.000 2.344 56 L HA 0.904 5.246 4.340 0.002 0.000 0.272 56 L C 0.719 177.633 176.870 0.074 0.000 1.035 56 L CA 0.701 55.579 54.840 0.063 0.000 0.807 56 L CB 1.556 43.671 42.059 0.094 0.000 1.237 56 L HN 0.672 nan 8.230 nan 0.000 0.442 57 G N -1.040 107.827 108.800 0.110 0.000 3.382 57 G HA2 0.397 4.358 3.960 0.002 0.000 0.183 57 G HA3 0.397 4.358 3.960 0.002 0.000 0.183 57 G C 1.128 176.124 174.900 0.161 0.000 1.246 57 G CA 0.885 46.054 45.100 0.114 0.000 0.828 57 G HN 0.835 nan 8.290 nan 0.000 0.728 58 H N -0.215 118.915 119.070 0.099 0.000 1.759 58 H HA -0.278 4.279 4.556 0.002 0.000 0.158 58 H C 1.557 176.909 175.328 0.039 0.000 1.168 58 H CA 2.675 58.762 56.048 0.066 0.000 1.724 58 H CB -1.304 28.483 29.762 0.042 0.000 2.061 58 H HN 0.407 nan 8.280 nan 0.000 0.875 59 D N -0.188 120.226 120.400 0.024 0.000 2.525 59 D HA 0.133 4.774 4.640 0.002 0.000 0.229 59 D C 1.550 177.804 176.300 -0.077 0.000 1.202 59 D CA 0.627 54.601 54.000 -0.043 0.000 0.828 59 D CB -0.592 40.203 40.800 -0.009 0.000 1.008 59 D HN 0.977 nan 8.370 nan 0.000 0.493 60 H N 0.145 119.224 119.070 0.015 0.000 2.357 60 H HA -0.166 4.391 4.556 0.002 0.000 0.296 60 H C 1.726 177.060 175.328 0.010 0.000 1.108 60 H CA 1.429 57.485 56.048 0.013 0.000 1.273 60 H CB -0.126 29.643 29.762 0.011 0.000 1.367 60 H HN -0.069 nan 8.280 nan 0.000 0.498 61 Q N 0.662 120.099 119.800 -0.605 0.000 2.207 61 Q HA -0.231 4.111 4.340 0.002 0.000 0.215 61 Q C 2.230 178.176 176.000 -0.091 0.000 1.006 61 Q CA 2.538 58.165 55.803 -0.294 0.000 0.903 61 Q CB -0.228 28.308 28.738 -0.338 0.000 0.947 61 Q HN 0.751 nan 8.270 nan 0.000 0.414 62 R N -1.140 119.313 120.500 -0.078 0.000 2.225 62 R HA 0.216 4.558 4.340 0.002 0.000 0.194 62 R C 2.390 178.686 176.300 -0.006 0.000 0.957 62 R CA 0.234 56.314 56.100 -0.034 0.000 1.042 62 R CB 0.121 30.400 30.300 -0.035 0.000 1.004 62 R HN 0.199 nan 8.270 nan 0.000 0.509 63 I N 1.276 121.852 120.570 0.009 0.000 2.333 63 I HA -0.112 4.059 4.170 0.002 0.000 0.246 63 I C 2.637 178.776 176.117 0.036 0.000 1.106 63 I CA 0.974 62.291 61.300 0.029 0.000 1.411 63 I CB -0.496 37.531 38.000 0.044 0.000 1.082 63 I HN 0.092 nan 8.210 nan 0.000 0.420 64 A N 1.923 124.776 122.820 0.054 0.000 1.859 64 A HA -0.196 4.125 4.320 0.002 0.000 0.218 64 A C 0.200 177.803 177.584 0.032 0.000 1.209 64 A CA 2.236 54.305 52.037 0.054 0.000 0.639 64 A CB -2.197 16.854 19.000 0.085 0.000 0.835 64 A HN 0.246 nan 8.150 nan 0.000 0.450 65 P HA -0.197 nan 4.420 nan 0.000 0.219 65 P C 1.293 178.599 177.300 0.011 0.000 1.153 65 P CA 1.384 64.494 63.100 0.016 0.000 0.865 65 P CB -0.188 31.519 31.700 0.011 0.000 0.788 66 L N -2.154 119.076 121.223 0.012 0.000 2.131 66 L HA -0.088 4.254 4.340 0.002 0.000 0.206 66 L C 2.416 179.289 176.870 0.006 0.000 1.087 66 L CA 0.833 55.678 54.840 0.008 0.000 0.767 66 L CB -1.143 40.922 42.059 0.010 0.000 0.917 66 L HN -0.176 nan 8.230 nan 0.000 0.441 67 V N 0.661 120.580 119.914 0.009 0.000 2.282 67 V HA -0.270 3.852 4.120 0.002 0.000 0.249 67 V C 2.600 178.691 176.094 -0.005 0.000 1.057 67 V CA 2.221 64.522 62.300 0.003 0.000 1.032 67 V CB -1.386 30.443 31.823 0.010 0.000 0.645 67 V HN 0.587 nan 8.190 nan 0.000 0.447 68 G N -1.114 107.686 108.800 -0.000 0.000 2.422 68 G HA2 -0.174 3.787 3.960 0.002 0.000 0.218 68 G HA3 -0.174 3.787 3.960 0.002 0.000 0.218 68 G C 1.451 176.348 174.900 -0.005 0.000 1.140 68 G CA 0.611 45.709 45.100 -0.003 0.000 0.775 68 G HN 0.552 nan 8.290 nan 0.000 0.545 69 E N 0.058 120.256 120.200 -0.003 0.000 2.058 69 E HA -0.094 4.258 4.350 0.002 0.000 0.194 69 E C 2.558 179.151 176.600 -0.011 0.000 0.997 69 E CA 0.727 57.125 56.400 -0.003 0.000 0.801 69 E CB -0.208 29.493 29.700 0.001 0.000 0.746 69 E HN 0.382 nan 8.360 nan 0.000 0.450 70 L N 0.489 121.700 121.223 -0.020 0.000 2.056 70 L HA -0.163 4.178 4.340 0.002 0.000 0.207 70 L C 2.620 179.453 176.870 -0.062 0.000 1.078 70 L CA 0.855 55.665 54.840 -0.050 0.000 0.749 70 L CB -0.468 41.552 42.059 -0.065 0.000 0.901 70 L HN 0.131 nan 8.230 nan 0.000 0.433 71 A N -0.024 122.772 122.820 -0.041 0.000 1.958 71 A HA -0.283 4.038 4.320 0.002 0.000 0.221 71 A C 1.842 179.409 177.584 -0.027 0.000 1.178 71 A CA 2.340 54.357 52.037 -0.033 0.000 0.642 71 A CB -0.542 18.447 19.000 -0.019 0.000 0.816 71 A HN 0.385 nan 8.150 nan 0.000 0.453 72 D N -0.810 119.578 120.400 -0.020 0.000 2.085 72 D HA -0.055 4.587 4.640 0.002 0.000 0.199 72 D C 2.159 178.452 176.300 -0.012 0.000 0.981 72 D CA 1.867 55.860 54.000 -0.012 0.000 0.834 72 D CB -0.997 39.800 40.800 -0.005 0.000 0.992 72 D HN 0.382 nan 8.370 nan 0.000 0.457 73 T N 1.327 115.873 114.554 -0.013 0.000 2.624 73 T HA -0.206 4.145 4.350 0.002 0.000 0.266 73 T C 1.832 176.521 174.700 -0.018 0.000 1.050 73 T CA 1.093 63.188 62.100 -0.007 0.000 1.163 73 T CB -0.506 68.357 68.868 -0.008 0.000 0.861 73 T HN 0.155 nan 8.240 nan 0.000 0.443 74 L N 0.904 122.096 121.223 -0.053 0.000 2.645 74 L HA 0.281 4.623 4.340 0.002 0.000 0.235 74 L C 1.539 178.395 176.870 -0.023 0.000 1.150 74 L CA -0.154 54.652 54.840 -0.056 0.000 0.911 74 L CB -0.908 41.083 42.059 -0.113 0.000 1.077 74 L HN 0.425 nan 8.230 nan 0.000 0.438 75 G N 1.828 110.620 108.800 -0.013 0.000 2.357 75 G HA2 -0.302 3.659 3.960 0.002 0.000 0.282 75 G HA3 -0.302 3.659 3.960 0.002 0.000 0.282 75 G C 0.110 175.010 174.900 -0.001 0.000 0.910 75 G CA 0.524 45.623 45.100 -0.003 0.000 1.267 75 G HN 0.502 nan 8.290 nan 0.000 0.476 76 R N -0.906 119.590 120.500 -0.005 0.000 2.687 76 R HA 0.452 4.793 4.340 0.002 0.000 0.265 76 R C -0.601 175.696 176.300 -0.005 0.000 1.048 76 R CA -0.168 55.931 56.100 -0.001 0.000 0.884 76 R CB 0.961 31.261 30.300 -0.002 0.000 1.258 76 R HN 0.357 nan 8.270 nan 0.000 0.469 77 T N 3.357 117.910 114.554 -0.001 0.000 2.817 77 T HA 0.527 4.879 4.350 0.002 0.000 0.293 77 T C -0.089 174.605 174.700 -0.009 0.000 0.964 77 T CA -0.305 61.792 62.100 -0.005 0.000 1.085 77 T CB 0.101 68.966 68.868 -0.004 0.000 0.921 77 T HN 0.353 nan 8.240 nan 0.000 0.502 78 I N 4.910 125.472 120.570 -0.013 0.000 2.418 78 I HA 0.353 4.525 4.170 0.002 0.000 0.287 78 I C -0.005 176.102 176.117 -0.017 0.000 1.008 78 I CA -1.020 60.271 61.300 -0.014 0.000 1.104 78 I CB 1.746 39.738 38.000 -0.014 0.000 1.264 78 I HN 0.572 nan 8.210 nan 0.000 0.438 79 D N 5.826 126.211 120.400 -0.025 0.000 2.304 79 D HA 0.330 4.972 4.640 0.002 0.000 0.247 79 D C -0.488 175.796 176.300 -0.027 0.000 1.089 79 D CA -0.141 53.841 54.000 -0.030 0.000 0.910 79 D CB 2.896 43.668 40.800 -0.046 0.000 1.199 79 D HN 0.088 nan 8.370 nan 0.000 0.426 80 V N 1.334 121.231 119.914 -0.027 0.000 2.376 80 V HA 0.474 4.595 4.120 0.002 0.000 0.287 80 V C 0.019 176.089 176.094 -0.040 0.000 1.015 80 V CA -0.738 61.548 62.300 -0.023 0.000 0.834 80 V CB 1.379 33.195 31.823 -0.011 0.000 1.001 80 V HN 0.671 nan 8.190 nan 0.000 0.428 81 A N 6.226 129.019 122.820 -0.044 0.000 2.305 81 A HA 0.891 5.213 4.320 0.002 0.000 0.322 81 A C -0.683 176.864 177.584 -0.061 0.000 1.187 81 A CA -0.520 51.482 52.037 -0.059 0.000 0.825 81 A CB 0.711 19.672 19.000 -0.064 0.000 1.164 81 A HN 0.815 nan 8.150 nan 0.000 0.498 82 L N 2.301 123.472 121.223 -0.087 0.000 2.272 82 L HA 0.402 4.744 4.340 0.002 0.000 0.289 82 L C 0.434 177.270 176.870 -0.056 0.000 1.032 82 L CA -0.288 54.486 54.840 -0.110 0.000 0.810 82 L CB 1.399 43.317 42.059 -0.235 0.000 1.205 82 L HN 0.813 nan 8.230 nan 0.000 0.422 83 Q N 2.639 122.436 119.800 -0.004 0.000 2.322 83 Q HA 0.098 4.439 4.340 0.002 0.000 0.256 83 Q C -0.325 175.718 176.000 0.072 0.000 0.960 83 Q CA -0.642 55.203 55.803 0.070 0.000 0.934 83 Q CB 1.539 30.347 28.738 0.117 0.000 1.200 83 Q HN 0.616 nan 8.270 nan 0.000 0.435 84 D N 3.832 124.284 120.400 0.087 0.000 2.077 84 D HA -0.073 4.568 4.640 0.002 0.000 0.197 84 D C 0.081 176.397 176.300 0.027 0.000 0.983 84 D CA 1.263 55.291 54.000 0.047 0.000 0.841 84 D CB 0.155 40.983 40.800 0.047 0.000 0.992 84 D HN 0.491 nan 8.370 nan 0.000 0.450 85 R N 1.100 121.591 120.500 -0.015 0.000 2.457 85 R HA 0.345 4.686 4.340 0.002 0.000 0.284 85 R C -2.213 174.024 176.300 -0.105 0.000 1.024 85 R CA -1.531 54.521 56.100 -0.080 0.000 1.025 85 R CB 0.719 30.930 30.300 -0.148 0.000 1.063 85 R HN 0.051 nan 8.270 nan 0.000 0.493 86 P HA 0.090 nan 4.420 nan 0.000 0.231 86 P C 0.125 177.363 177.300 -0.103 0.000 1.811 86 P CA 0.191 63.261 63.100 -0.051 0.000 1.051 86 P CB 0.059 31.750 31.700 -0.014 0.000 1.951 87 L N 0.673 121.757 121.223 -0.232 0.000 2.805 87 L HA 0.633 4.974 4.340 0.002 0.000 0.237 87 L C 1.020 177.824 176.870 -0.110 0.000 1.252 87 L CA 0.235 54.924 54.840 -0.253 0.000 1.064 87 L CB -1.304 40.482 42.059 -0.454 0.000 1.361 87 L HN 0.518 nan 8.230 nan 0.000 0.474 88 G N -2.316 106.476 108.800 -0.013 0.000 2.587 88 G HA2 0.064 4.026 3.960 0.002 0.000 0.686 88 G HA3 0.064 4.026 3.960 0.002 0.000 0.686 88 G C 0.704 175.668 174.900 0.107 0.000 1.236 88 G CA 0.163 45.307 45.100 0.072 0.000 0.820 88 G HN 1.636 nan 8.290 nan 0.000 0.645 89 T N -1.702 112.921 114.554 0.115 0.000 2.803 89 T HA 0.011 4.363 4.350 0.002 0.000 0.269 89 T C 2.568 177.294 174.700 0.043 0.000 1.052 89 T CA 2.425 64.569 62.100 0.074 0.000 1.136 89 T CB -0.518 68.386 68.868 0.061 0.000 0.864 89 T HN 1.967 nan 8.240 nan 0.000 0.467 90 G N 0.531 109.365 108.800 0.057 0.000 2.402 90 G HA2 -0.244 3.717 3.960 0.002 0.000 0.216 90 G HA3 -0.244 3.717 3.960 0.002 0.000 0.216 90 G C 1.543 176.444 174.900 0.002 0.000 1.162 90 G CA 0.780 45.880 45.100 -0.000 0.000 0.777 90 G HN 0.673 nan 8.290 nan 0.000 0.539 91 H N 1.346 120.392 119.070 -0.040 0.000 2.352 91 H HA -0.052 4.505 4.556 0.002 0.000 0.299 91 H C 2.760 178.061 175.328 -0.045 0.000 1.097 91 H CA 1.571 57.593 56.048 -0.043 0.000 1.311 91 H CB -0.191 29.552 29.762 -0.031 0.000 1.377 91 H HN 0.292 nan 8.280 nan 0.000 0.504 92 A N 0.516 123.384 122.820 0.079 0.000 1.917 92 A HA -0.150 4.171 4.320 0.002 0.000 0.219 92 A C 2.889 180.431 177.584 -0.069 0.000 1.182 92 A CA 1.991 54.038 52.037 0.016 0.000 0.633 92 A CB -0.957 18.067 19.000 0.041 0.000 0.819 92 A HN 0.309 nan 8.150 nan 0.000 0.448 93 V N -0.303 119.558 119.914 -0.089 0.000 2.270 93 V HA -0.237 3.885 4.120 0.002 0.000 0.245 93 V C 2.503 178.500 176.094 -0.161 0.000 1.043 93 V CA 1.803 64.025 62.300 -0.129 0.000 1.014 93 V CB -0.844 30.870 31.823 -0.182 0.000 0.645 93 V HN 0.569 nan 8.190 nan 0.000 0.447 94 L N -0.619 120.489 121.223 -0.192 0.000 2.089 94 L HA -0.302 4.039 4.340 0.002 0.000 0.213 94 L C 2.567 179.299 176.870 -0.231 0.000 1.079 94 L CA 1.854 56.562 54.840 -0.219 0.000 0.758 94 L CB -0.486 41.421 42.059 -0.252 0.000 0.891 94 L HN 0.448 nan 8.230 nan 0.000 0.433 95 C N -0.760 118.383 119.300 -0.262 0.000 2.453 95 C HA -0.097 4.365 4.460 0.002 0.000 0.277 95 C C 2.872 177.783 174.990 -0.131 0.000 1.262 95 C CA 0.699 59.598 59.018 -0.198 0.000 1.718 95 C CB -1.598 26.043 27.740 -0.165 0.000 2.031 95 C HN 0.735 nan 8.230 nan 0.000 0.480 96 G N 0.858 109.590 108.800 -0.113 0.000 2.556 96 G HA2 -0.263 3.699 3.960 0.002 0.000 0.220 96 G HA3 -0.263 3.699 3.960 0.002 0.000 0.220 96 G C 1.474 176.309 174.900 -0.109 0.000 1.156 96 G CA 1.139 46.182 45.100 -0.095 0.000 0.766 96 G HN 0.570 nan 8.290 nan 0.000 0.583 97 L N 0.780 121.931 121.223 -0.121 0.000 2.201 97 L HA 0.023 4.365 4.340 0.002 0.000 0.212 97 L C 3.441 180.249 176.870 -0.104 0.000 1.105 97 L CA 0.999 55.769 54.840 -0.117 0.000 0.775 97 L CB -0.645 41.345 42.059 -0.115 0.000 0.913 97 L HN 0.355 nan 8.230 nan 0.000 0.440 98 S N 0.482 116.120 115.700 -0.104 0.000 2.520 98 S HA -0.052 4.419 4.470 0.002 0.000 0.249 98 S C 1.876 176.429 174.600 -0.078 0.000 0.983 98 S CA 1.551 59.699 58.200 -0.088 0.000 0.958 98 S CB -0.382 62.762 63.200 -0.093 0.000 0.750 98 S HN 0.431 nan 8.310 nan 0.000 0.527 99 A N -0.588 122.179 122.820 -0.089 0.000 2.390 99 A HA 0.627 4.948 4.320 0.002 0.000 0.232 99 A C 0.427 177.950 177.584 -0.103 0.000 1.233 99 A CA -0.239 51.747 52.037 -0.085 0.000 0.907 99 A CB 0.252 19.202 19.000 -0.082 0.000 0.967 99 A HN 0.375 nan 8.150 nan 0.000 0.512 100 L N 0.266 121.415 121.223 -0.122 0.000 2.352 100 L HA 0.478 4.819 4.340 0.002 0.000 0.269 100 L C -2.357 174.480 176.870 -0.056 0.000 1.034 100 L CA -2.141 52.611 54.840 -0.147 0.000 0.806 100 L CB 0.397 42.298 42.059 -0.264 0.000 1.244 100 L HN -0.067 nan 8.230 nan 0.000 0.447 101 P HA 0.011 nan 4.420 nan 0.000 0.267 101 P C -0.211 177.117 177.300 0.047 0.000 1.200 101 P CA -0.128 62.993 63.100 0.035 0.000 0.772 101 P CB 0.450 32.196 31.700 0.076 0.000 0.855 102 D N 0.882 121.297 120.400 0.025 0.000 2.354 102 D HA -0.132 4.510 4.640 0.002 0.000 0.216 102 D C 0.434 176.755 176.300 0.035 0.000 0.970 102 D CA 1.355 55.366 54.000 0.018 0.000 0.905 102 D CB -0.234 40.569 40.800 0.004 0.000 0.903 102 D HN 0.541 nan 8.370 nan 0.000 0.508 103 D N -1.778 118.656 120.400 0.057 0.000 2.740 103 D HA -0.061 4.581 4.640 0.002 0.000 0.301 103 D C -0.175 176.170 176.300 0.074 0.000 1.408 103 D CA -0.821 53.209 54.000 0.050 0.000 0.808 103 D CB -1.210 39.603 40.800 0.022 0.000 1.128 103 D HN 0.013 nan 8.370 nan 0.000 0.465 104 Y N 1.583 121.874 120.300 -0.015 0.000 2.729 104 Y HA 0.291 4.842 4.550 0.002 0.000 0.331 104 Y C 1.429 177.325 175.900 -0.008 0.000 1.208 104 Y CA 0.158 58.251 58.100 -0.012 0.000 1.521 104 Y CB 1.015 39.465 38.460 -0.017 0.000 1.233 104 Y HN 0.187 nan 8.280 nan 0.000 0.539 105 A N 4.907 127.511 122.820 -0.360 0.000 2.123 105 A HA 0.205 4.526 4.320 0.002 0.000 0.214 105 A C 1.420 178.852 177.584 -0.253 0.000 1.152 105 A CA 0.598 52.496 52.037 -0.232 0.000 0.728 105 A CB -0.858 18.029 19.000 -0.189 0.000 0.814 105 A HN 0.887 nan 8.150 nan 0.000 0.464 106 G N -0.079 108.377 108.800 -0.573 0.000 2.636 106 G HA2 0.332 4.293 3.960 0.002 0.000 0.246 106 G HA3 0.332 4.293 3.960 0.002 0.000 0.246 106 G C -0.217 174.743 174.900 0.100 0.000 1.216 106 G CA -0.512 44.440 45.100 -0.247 0.000 0.854 106 G HN 0.289 nan 8.290 nan 0.000 0.572 107 N N -1.441 117.323 118.700 0.107 0.000 2.453 107 N HA 0.290 5.032 4.740 0.002 0.000 0.253 107 N C -0.071 175.534 175.510 0.158 0.000 1.252 107 N CA -0.144 52.997 53.050 0.152 0.000 0.917 107 N CB 1.469 40.044 38.487 0.147 0.000 1.117 107 N HN 0.182 nan 8.380 nan 0.000 0.442 108 V N 0.996 121.007 119.914 0.163 0.000 2.448 108 V HA 0.405 4.527 4.120 0.002 0.000 0.295 108 V C -0.058 176.111 176.094 0.125 0.000 1.025 108 V CA -0.877 61.502 62.300 0.132 0.000 0.859 108 V CB 1.791 33.706 31.823 0.153 0.000 0.988 108 V HN 0.235 nan 8.190 nan 0.000 0.431 109 V N 5.330 125.272 119.914 0.047 0.000 2.384 109 V HA 0.432 4.553 4.120 0.002 0.000 0.287 109 V C -0.185 175.973 176.094 0.107 0.000 1.020 109 V CA -0.483 61.846 62.300 0.048 0.000 0.850 109 V CB 1.960 33.769 31.823 -0.022 0.000 0.987 109 V HN 0.680 nan 8.190 nan 0.000 0.436 110 V N 4.543 124.575 119.914 0.196 0.000 2.347 110 V HA 0.598 4.719 4.120 0.002 0.000 0.280 110 V C 0.252 176.493 176.094 0.246 0.000 1.021 110 V CA -0.056 62.371 62.300 0.212 0.000 0.847 110 V CB 1.392 33.358 31.823 0.238 0.000 0.990 110 V HN 0.924 nan 8.190 nan 0.000 0.444 111 T N 2.785 117.438 114.554 0.165 0.000 2.742 111 T HA 0.628 4.980 4.350 0.002 0.000 0.282 111 T C -0.432 174.340 174.700 0.120 0.000 1.025 111 T CA -0.254 61.934 62.100 0.147 0.000 1.020 111 T CB 2.170 71.106 68.868 0.113 0.000 1.317 111 T HN 0.681 nan 8.240 nan 0.000 0.538 112 S N -1.486 114.273 115.700 0.097 0.000 2.689 112 S HA 0.643 5.115 4.470 0.002 0.000 0.306 112 S C 1.167 175.809 174.600 0.069 0.000 1.104 112 S CA -0.009 58.237 58.200 0.078 0.000 0.973 112 S CB 1.093 64.331 63.200 0.064 0.000 1.121 112 S HN 0.901 nan 8.310 nan 0.000 0.523 113 G N 0.341 109.177 108.800 0.061 0.000 2.777 113 G HA2 0.056 4.017 3.960 0.002 0.000 0.211 113 G HA3 0.056 4.017 3.960 0.002 0.000 0.211 113 G C 0.132 175.076 174.900 0.073 0.000 1.149 113 G CA 0.421 45.561 45.100 0.068 0.000 0.785 113 G HN 0.790 nan 8.290 nan 0.000 0.536 114 D N -0.071 120.363 120.400 0.058 0.000 2.643 114 D HA 0.121 4.762 4.640 0.002 0.000 0.244 114 D C 0.498 176.829 176.300 0.052 0.000 1.257 114 D CA -0.351 53.681 54.000 0.054 0.000 0.831 114 D CB -0.178 40.639 40.800 0.028 0.000 1.043 114 D HN 0.057 nan 8.370 nan 0.000 0.488 115 T N -1.535 113.055 114.554 0.060 0.000 3.331 115 T HA 0.313 4.665 4.350 0.002 0.000 0.381 115 T C -2.011 172.719 174.700 0.050 0.000 1.656 115 T CA -1.425 60.705 62.100 0.051 0.000 1.453 115 T CB 1.572 70.468 68.868 0.047 0.000 1.066 115 T HN -0.148 nan 8.240 nan 0.000 0.655 116 P HA 0.105 nan 4.420 nan 0.000 0.229 116 P C 1.128 178.382 177.300 -0.076 0.000 1.160 116 P CA 0.031 63.141 63.100 0.016 0.000 0.777 116 P CB 0.274 31.965 31.700 -0.016 0.000 0.814 117 L N -1.110 120.083 121.223 -0.050 0.000 2.509 117 L HA 0.124 4.465 4.340 0.002 0.000 0.222 117 L C 1.136 177.992 176.870 -0.023 0.000 1.123 117 L CA -0.012 54.794 54.840 -0.057 0.000 0.856 117 L CB -0.885 41.149 42.059 -0.041 0.000 0.985 117 L HN -0.069 nan 8.230 nan 0.000 0.456 118 L N 1.494 122.719 121.223 0.004 0.000 2.667 118 L HA 0.003 4.345 4.340 0.002 0.000 0.278 118 L C 0.109 176.990 176.870 0.019 0.000 1.217 118 L CA 0.327 55.177 54.840 0.017 0.000 0.935 118 L CB -0.432 41.649 42.059 0.038 0.000 1.193 118 L HN 0.310 nan 8.230 nan 0.000 0.493 119 D N 3.427 123.831 120.400 0.006 0.000 2.525 119 D HA 0.533 5.175 4.640 0.002 0.000 0.249 119 D C 0.689 176.981 176.300 -0.012 0.000 1.072 119 D CA -0.096 53.903 54.000 -0.002 0.000 1.067 119 D CB 0.875 41.667 40.800 -0.013 0.000 1.282 119 D HN 0.457 nan 8.370 nan 0.000 0.587 120 A N 0.101 122.902 122.820 -0.032 0.000 1.877 120 A HA -0.189 4.132 4.320 0.002 0.000 0.216 120 A C 1.547 179.091 177.584 -0.067 0.000 1.186 120 A CA 1.938 53.932 52.037 -0.072 0.000 0.620 120 A CB -0.852 18.101 19.000 -0.078 0.000 0.822 120 A HN 0.621 nan 8.150 nan 0.000 0.443 121 D N -0.532 119.844 120.400 -0.041 0.000 2.097 121 D HA -0.095 4.546 4.640 0.002 0.000 0.197 121 D C 2.020 178.313 176.300 -0.012 0.000 0.984 121 D CA 1.824 55.807 54.000 -0.029 0.000 0.826 121 D CB -1.093 39.695 40.800 -0.021 0.000 0.973 121 D HN 0.367 nan 8.370 nan 0.000 0.460 122 T N 1.792 116.341 114.554 -0.008 0.000 2.624 122 T HA -0.167 4.185 4.350 0.002 0.000 0.268 122 T C 2.231 176.944 174.700 0.023 0.000 1.041 122 T CA 0.882 62.984 62.100 0.003 0.000 1.159 122 T CB -0.468 68.398 68.868 -0.003 0.000 0.863 122 T HN 0.108 nan 8.240 nan 0.000 0.434 123 L N 0.488 121.728 121.223 0.030 0.000 1.976 123 L HA -0.140 4.201 4.340 0.002 0.000 0.209 123 L C 3.074 180.016 176.870 0.120 0.000 1.071 123 L CA 1.409 56.303 54.840 0.089 0.000 0.746 123 L CB -0.867 41.255 42.059 0.106 0.000 0.890 123 L HN 0.267 nan 8.230 nan 0.000 0.432 124 A N 0.280 123.117 122.820 0.027 0.000 1.881 124 A HA -0.340 3.981 4.320 0.002 0.000 0.219 124 A C 1.934 179.567 177.584 0.081 0.000 1.215 124 A CA 2.482 54.547 52.037 0.045 0.000 0.648 124 A CB -0.993 17.989 19.000 -0.030 0.000 0.832 124 A HN 0.494 nan 8.150 nan 0.000 0.455 125 D N -0.610 119.820 120.400 0.050 0.000 2.158 125 D HA -0.177 4.465 4.640 0.002 0.000 0.197 125 D C 1.820 178.164 176.300 0.074 0.000 0.995 125 D CA 1.583 55.614 54.000 0.052 0.000 0.846 125 D CB -0.464 40.358 40.800 0.037 0.000 0.941 125 D HN 0.385 nan 8.370 nan 0.000 0.456 126 L N 0.869 122.141 121.223 0.082 0.000 1.989 126 L HA -0.158 4.183 4.340 0.002 0.000 0.211 126 L C 2.274 179.218 176.870 0.124 0.000 1.071 126 L CA 1.448 56.338 54.840 0.083 0.000 0.749 126 L CB -0.559 41.537 42.059 0.063 0.000 0.890 126 L HN -0.055 nan 8.230 nan 0.000 0.431 127 I N -0.571 120.096 120.570 0.161 0.000 2.252 127 I HA -0.270 3.902 4.170 0.002 0.000 0.245 127 I C 2.563 178.771 176.117 0.152 0.000 1.102 127 I CA 1.191 62.606 61.300 0.192 0.000 1.385 127 I CB -0.518 37.617 38.000 0.226 0.000 1.064 127 I HN 0.387 nan 8.210 nan 0.000 0.414 128 A N 0.185 123.072 122.820 0.112 0.000 1.892 128 A HA -0.258 4.063 4.320 0.002 0.000 0.218 128 A C 2.386 179.997 177.584 0.045 0.000 1.188 128 A CA 2.715 54.792 52.037 0.067 0.000 0.631 128 A CB -1.262 17.769 19.000 0.052 0.000 0.822 128 A HN 0.415 nan 8.150 nan 0.000 0.447 129 T N -1.360 113.228 114.554 0.057 0.000 2.674 129 T HA -0.165 4.186 4.350 0.002 0.000 0.265 129 T C 1.916 176.631 174.700 0.026 0.000 1.039 129 T CA 1.803 63.915 62.100 0.019 0.000 1.150 129 T CB -0.533 68.373 68.868 0.064 0.000 0.864 129 T HN 0.737 nan 8.240 nan 0.000 0.427 130 H N 1.654 120.721 119.070 -0.005 0.000 2.290 130 H HA 0.020 4.577 4.556 0.002 0.000 0.298 130 H C 2.436 177.759 175.328 -0.010 0.000 1.087 130 H CA 1.703 57.751 56.048 -0.001 0.000 1.291 130 H CB -0.110 29.661 29.762 0.014 0.000 1.369 130 H HN 0.163 nan 8.280 nan 0.000 0.492 131 R N -0.376 120.070 120.500 -0.090 0.000 2.092 131 R HA -0.013 4.329 4.340 0.002 0.000 0.231 131 R C 2.498 178.737 176.300 -0.101 0.000 1.119 131 R CA 0.851 56.872 56.100 -0.132 0.000 0.970 131 R CB -0.233 30.045 30.300 -0.037 0.000 0.864 131 R HN 0.412 nan 8.270 nan 0.000 0.440 132 A N 0.662 123.442 122.820 -0.068 0.000 1.855 132 A HA -0.083 4.239 4.320 0.002 0.000 0.215 132 A C 2.060 179.591 177.584 -0.088 0.000 1.191 132 A CA 1.225 53.224 52.037 -0.065 0.000 0.613 132 A CB -0.277 18.692 19.000 -0.052 0.000 0.829 132 A HN 0.126 nan 8.150 nan 0.000 0.442 133 V N 0.239 120.080 119.914 -0.121 0.000 3.573 133 V HA 0.016 4.137 4.120 0.002 0.000 0.270 133 V C 0.851 176.881 176.094 -0.106 0.000 1.221 133 V CA 0.764 62.986 62.300 -0.132 0.000 1.163 133 V CB -1.264 30.417 31.823 -0.236 0.000 0.847 133 V HN 0.525 nan 8.190 nan 0.000 0.468 134 S N 0.905 116.524 115.700 -0.135 0.000 3.447 134 S HA -0.189 4.283 4.470 0.002 0.000 0.371 134 S C 0.607 175.121 174.600 -0.143 0.000 0.951 134 S CA 0.388 58.493 58.200 -0.159 0.000 1.269 134 S CB -0.925 62.218 63.200 -0.095 0.000 0.919 134 S HN 0.995 nan 8.310 nan 0.000 0.516 135 A N 0.609 123.312 122.820 -0.196 0.000 2.302 135 A HA 0.821 5.142 4.320 0.002 0.000 0.285 135 A C 1.243 178.882 177.584 0.092 0.000 1.105 135 A CA 0.092 52.133 52.037 0.007 0.000 0.816 135 A CB 0.557 19.687 19.000 0.216 0.000 1.067 135 A HN 1.050 nan 8.150 nan 0.000 0.489 136 A N 0.942 123.869 122.820 0.178 0.000 1.975 136 A HA 0.416 4.738 4.320 0.002 0.000 0.215 136 A C 0.814 178.602 177.584 0.341 0.000 1.170 136 A CA 1.509 53.686 52.037 0.234 0.000 0.656 136 A CB -0.240 18.859 19.000 0.165 0.000 0.821 136 A HN 1.687 nan 8.150 nan 0.000 0.449 137 V N -0.418 119.649 119.914 0.255 0.000 2.932 137 V HA 0.581 4.702 4.120 0.002 0.000 0.307 137 V C -1.460 174.628 176.094 -0.011 0.000 1.147 137 V CA -0.326 61.990 62.300 0.027 0.000 0.951 137 V CB 2.337 34.177 31.823 0.027 0.000 1.031 137 V HN 0.201 nan 8.190 nan 0.000 0.426 138 T N 5.274 119.676 114.554 -0.254 0.000 2.824 138 T HA 0.611 4.962 4.350 0.002 0.000 0.282 138 T C -0.954 173.610 174.700 -0.226 0.000 0.993 138 T CA -0.346 61.683 62.100 -0.118 0.000 0.967 138 T CB 1.523 70.388 68.868 -0.005 0.000 0.960 138 T HN 0.857 nan 8.240 nan 0.000 0.441 139 V N 4.944 124.751 119.914 -0.178 0.000 2.680 139 V HA 0.613 4.735 4.120 0.002 0.000 0.309 139 V C -0.976 174.964 176.094 -0.256 0.000 1.052 139 V CA -1.088 61.033 62.300 -0.299 0.000 0.908 139 V CB 1.404 33.079 31.823 -0.247 0.000 1.001 139 V HN 0.807 nan 8.190 nan 0.000 0.431 140 L N 6.459 127.499 121.223 -0.305 0.000 2.292 140 L HA 0.566 4.908 4.340 0.002 0.000 0.284 140 L C 0.563 177.305 176.870 -0.213 0.000 1.065 140 L CA -0.071 54.643 54.840 -0.210 0.000 0.806 140 L CB 1.700 43.656 42.059 -0.172 0.000 1.175 140 L HN 0.943 nan 8.230 nan 0.000 0.431 141 T N -0.642 113.796 114.554 -0.193 0.000 2.883 141 T HA 0.694 5.045 4.350 0.002 0.000 0.284 141 T C -0.322 174.162 174.700 -0.360 0.000 1.041 141 T CA -0.705 61.276 62.100 -0.200 0.000 1.007 141 T CB 2.487 71.287 68.868 -0.113 0.000 1.220 141 T HN 0.518 nan 8.240 nan 0.000 0.552 142 T N -0.271 114.070 114.554 -0.355 0.000 2.886 142 T HA 0.529 4.880 4.350 0.002 0.000 0.330 142 T C -1.516 173.067 174.700 -0.195 0.000 1.488 142 T CA -0.518 61.283 62.100 -0.498 0.000 1.054 142 T CB 1.679 70.354 68.868 -0.321 0.000 1.348 142 T HN 0.868 nan 8.240 nan 0.000 0.489 143 T N 3.819 118.359 114.554 -0.024 0.000 2.767 143 T HA 0.668 5.019 4.350 0.002 0.000 0.284 143 T C -0.414 174.264 174.700 -0.036 0.000 0.973 143 T CA -0.487 61.654 62.100 0.069 0.000 0.996 143 T CB 0.413 69.400 68.868 0.199 0.000 0.927 143 T HN 0.376 nan 8.240 nan 0.000 0.456 144 L N 2.269 123.442 121.223 -0.082 0.000 2.330 144 L HA 0.449 4.790 4.340 0.002 0.000 0.271 144 L C 0.918 177.751 176.870 -0.062 0.000 1.013 144 L CA -0.974 53.800 54.840 -0.111 0.000 0.816 144 L CB 1.618 43.546 42.059 -0.217 0.000 1.287 144 L HN 0.536 nan 8.230 nan 0.000 0.435 145 D N 0.248 120.618 120.400 -0.050 0.000 2.123 145 D HA -0.095 4.547 4.640 0.002 0.000 0.200 145 D C 0.103 176.392 176.300 -0.019 0.000 0.976 145 D CA 1.543 55.527 54.000 -0.027 0.000 0.831 145 D CB 0.263 41.051 40.800 -0.019 0.000 0.974 145 D HN 0.468 nan 8.370 nan 0.000 0.469 146 D N -0.289 120.096 120.400 -0.026 0.000 2.454 146 D HA 0.160 4.802 4.640 0.002 0.000 0.247 146 D C -2.042 174.256 176.300 -0.003 0.000 1.129 146 D CA -1.748 52.257 54.000 0.008 0.000 0.877 146 D CB 1.775 42.590 40.800 0.026 0.000 1.082 146 D HN -0.114 nan 8.370 nan 0.000 0.537 147 P HA 0.096 nan 4.420 nan 0.000 0.255 147 P C 0.073 177.440 177.300 0.111 0.000 1.301 147 P CA -0.434 62.658 63.100 -0.014 0.000 0.817 147 P CB -0.316 31.378 31.700 -0.010 0.000 1.259 148 F N 1.638 121.617 119.950 0.047 0.000 2.563 148 F HA 0.334 4.862 4.527 0.002 0.000 0.363 148 F C 1.676 177.584 175.800 0.179 0.000 1.123 148 F CA 2.094 60.145 58.000 0.086 0.000 1.307 148 F CB 0.389 39.424 39.000 0.058 0.000 1.115 148 F HN 0.266 nan 8.300 nan 0.000 0.592 149 G N 3.303 111.832 108.800 -0.452 0.000 2.317 149 G HA2 -0.329 3.632 3.960 0.002 0.000 0.227 149 G HA3 -0.329 3.632 3.960 0.002 0.000 0.227 149 G C 0.017 174.839 174.900 -0.130 0.000 1.042 149 G CA 0.102 45.061 45.100 -0.235 0.000 0.623 149 G HN 0.689 nan 8.290 nan 0.000 0.509 150 Y N 1.165 121.376 120.300 -0.148 0.000 2.295 150 Y HA 0.496 5.047 4.550 0.002 0.000 0.331 150 Y C 1.405 177.226 175.900 -0.133 0.000 1.311 150 Y CA 0.020 58.055 58.100 -0.108 0.000 1.430 150 Y CB 1.026 39.447 38.460 -0.065 0.000 1.339 150 Y HN 0.334 nan 8.280 nan 0.000 0.552 151 G N 1.306 110.134 108.800 0.047 0.000 2.367 151 G HA2 0.492 4.454 3.960 0.002 0.000 0.314 151 G HA3 0.492 4.454 3.960 0.002 0.000 0.314 151 G C -0.921 173.984 174.900 0.009 0.000 1.130 151 G CA -0.897 44.189 45.100 -0.023 0.000 0.864 151 G HN 0.331 nan 8.290 nan 0.000 0.486 152 R N 1.239 121.733 120.500 -0.010 0.000 2.368 152 R HA 0.283 4.624 4.340 0.002 0.000 0.302 152 R C -0.198 176.101 176.300 -0.001 0.000 1.002 152 R CA -1.015 55.083 56.100 -0.003 0.000 0.929 152 R CB 1.486 31.783 30.300 -0.006 0.000 1.073 152 R HN 0.283 nan 8.270 nan 0.000 0.464 153 I N 4.939 125.508 120.570 -0.002 0.000 2.337 153 I HA 0.193 4.364 4.170 0.002 0.000 0.291 153 I C 0.538 176.656 176.117 0.001 0.000 1.046 153 I CA -0.486 60.812 61.300 -0.003 0.000 1.324 153 I CB 0.007 38.002 38.000 -0.009 0.000 1.409 153 I HN 0.301 nan 8.210 nan 0.000 0.494 154 L N 7.764 128.990 121.223 0.005 0.000 2.275 154 L HA 0.506 4.847 4.340 0.002 0.000 0.288 154 L C 0.350 177.223 176.870 0.005 0.000 1.046 154 L CA -0.456 54.388 54.840 0.007 0.000 0.805 154 L CB 0.746 42.812 42.059 0.012 0.000 1.193 154 L HN 0.511 nan 8.230 nan 0.000 0.426 155 R N 1.126 121.628 120.500 0.003 0.000 2.628 155 R HA 0.432 4.773 4.340 0.002 0.000 0.288 155 R C -0.254 176.047 176.300 0.003 0.000 0.980 155 R CA -0.679 55.422 56.100 0.001 0.000 0.891 155 R CB 2.426 32.723 30.300 -0.006 0.000 1.188 155 R HN 0.705 nan 8.270 nan 0.000 0.450 156 T N -0.597 113.961 114.554 0.006 0.000 2.689 156 T HA 0.006 4.358 4.350 0.002 0.000 0.308 156 T C 1.258 175.960 174.700 0.003 0.000 1.021 156 T CA -0.379 61.725 62.100 0.006 0.000 0.973 156 T CB 0.561 69.435 68.868 0.010 0.000 1.113 156 T HN 0.517 nan 8.240 nan 0.000 0.522 157 Q N 0.766 120.568 119.800 0.003 0.000 2.096 157 Q HA -0.098 4.243 4.340 0.002 0.000 0.204 157 Q C 1.486 177.487 176.000 0.001 0.000 0.982 157 Q CA 1.674 57.478 55.803 0.001 0.000 0.850 157 Q CB -0.371 28.368 28.738 0.002 0.000 0.901 157 Q HN 0.875 nan 8.270 nan 0.000 0.422 158 D N -0.924 119.478 120.400 0.004 0.000 2.403 158 D HA -0.106 4.535 4.640 0.002 0.000 0.260 158 D C -0.572 175.731 176.300 0.006 0.000 1.243 158 D CA 0.563 54.567 54.000 0.006 0.000 0.918 158 D CB -0.969 39.837 40.800 0.011 0.000 0.939 158 D HN 0.271 nan 8.370 nan 0.000 0.507 159 H N -3.447 115.622 119.070 -0.000 0.000 2.971 159 H HA -0.217 4.341 4.556 0.002 0.000 0.281 159 H C 0.232 175.559 175.328 -0.001 0.000 1.131 159 H CA 0.813 56.858 56.048 -0.005 0.000 1.166 159 H CB -2.560 27.195 29.762 -0.010 0.000 1.311 159 H HN 0.589 nan 8.280 nan 0.000 0.349 160 E N 0.374 120.578 120.200 0.007 0.000 2.229 160 E HA 0.463 4.814 4.350 0.002 0.000 0.283 160 E C 0.039 176.643 176.600 0.007 0.000 1.030 160 E CA -0.248 56.160 56.400 0.013 0.000 0.836 160 E CB 0.966 30.680 29.700 0.023 0.000 1.068 160 E HN 0.359 nan 8.360 nan 0.000 0.401 161 V N 6.159 126.073 119.914 0.001 0.000 2.763 161 V HA -0.058 4.063 4.120 0.002 0.000 0.306 161 V C 1.003 177.108 176.094 0.018 0.000 1.059 161 V CA 0.387 62.687 62.300 0.001 0.000 1.138 161 V CB 0.846 32.661 31.823 -0.014 0.000 0.940 161 V HN 0.879 nan 8.190 nan 0.000 0.489 162 M N 2.417 122.029 119.600 0.020 0.000 2.669 162 M HA 0.508 4.989 4.480 0.002 0.000 0.248 162 M C 0.384 176.706 176.300 0.036 0.000 1.382 162 M CA 0.759 56.076 55.300 0.028 0.000 1.158 162 M CB 0.483 33.097 32.600 0.024 0.000 1.371 162 M HN 0.809 nan 8.290 nan 0.000 0.540 163 A N 0.705 123.546 122.820 0.035 0.000 2.522 163 A HA 0.680 5.001 4.320 0.002 0.000 0.294 163 A C -1.740 175.867 177.584 0.038 0.000 1.001 163 A CA -0.711 51.352 52.037 0.045 0.000 0.642 163 A CB 0.699 19.725 19.000 0.043 0.000 1.326 163 A HN 0.181 nan 8.150 nan 0.000 0.435 164 I N 0.918 121.515 120.570 0.046 0.000 2.418 164 I HA 0.538 4.709 4.170 0.002 0.000 0.287 164 I C -0.728 175.397 176.117 0.014 0.000 1.008 164 I CA -1.027 60.291 61.300 0.029 0.000 1.104 164 I CB 1.779 39.803 38.000 0.041 0.000 1.264 164 I HN 0.414 nan 8.210 nan 0.000 0.438 165 V N 6.557 126.469 119.914 -0.003 0.000 2.417 165 V HA 0.367 4.488 4.120 0.002 0.000 0.291 165 V C 0.092 176.152 176.094 -0.056 0.000 1.024 165 V CA -0.373 61.920 62.300 -0.011 0.000 0.861 165 V CB 1.752 33.580 31.823 0.009 0.000 0.985 165 V HN 0.605 nan 8.190 nan 0.000 0.436 166 E N 3.427 123.563 120.200 -0.107 0.000 2.373 166 E HA 0.111 4.462 4.350 0.002 0.000 0.263 166 E C 0.631 177.153 176.600 -0.130 0.000 1.073 166 E CA -0.115 56.176 56.400 -0.182 0.000 0.894 166 E CB 1.319 30.791 29.700 -0.381 0.000 1.008 166 E HN 0.787 nan 8.360 nan 0.000 0.420 167 Q N 1.656 121.355 119.800 -0.169 0.000 2.065 167 Q HA -0.264 4.077 4.340 0.002 0.000 0.213 167 Q C 1.848 177.756 176.000 -0.152 0.000 1.012 167 Q CA 3.462 59.135 55.803 -0.216 0.000 0.876 167 Q CB -0.880 27.639 28.738 -0.364 0.000 0.954 167 Q HN 0.829 nan 8.270 nan 0.000 0.413 168 T N -2.482 112.007 114.554 -0.109 0.000 2.665 168 T HA -0.187 4.165 4.350 0.002 0.000 0.268 168 T C 1.236 175.937 174.700 0.002 0.000 1.035 168 T CA 1.840 63.920 62.100 -0.033 0.000 1.151 168 T CB -0.582 68.299 68.868 0.020 0.000 0.862 168 T HN 0.391 nan 8.240 nan 0.000 0.438 169 D N 1.846 122.257 120.400 0.018 0.000 2.349 169 D HA 0.460 5.101 4.640 0.002 0.000 0.215 169 D C 0.874 177.189 176.300 0.025 0.000 1.016 169 D CA 0.508 54.537 54.000 0.047 0.000 0.870 169 D CB -0.089 40.772 40.800 0.101 0.000 0.917 169 D HN 0.725 nan 8.370 nan 0.000 0.524 170 A N 0.808 123.628 122.820 0.001 0.000 2.407 170 A HA 0.401 4.722 4.320 0.002 0.000 0.248 170 A C 0.980 178.571 177.584 0.011 0.000 1.082 170 A CA -0.452 51.586 52.037 0.002 0.000 0.785 170 A CB 0.079 19.070 19.000 -0.014 0.000 1.020 170 A HN 0.223 nan 8.150 nan 0.000 0.489 171 T N -0.227 114.336 114.554 0.015 0.000 2.748 171 T HA 0.308 4.659 4.350 0.002 0.000 0.304 171 T C -1.799 172.912 174.700 0.019 0.000 1.041 171 T CA -0.600 61.511 62.100 0.018 0.000 1.033 171 T CB 0.208 69.086 68.868 0.017 0.000 0.995 171 T HN 0.395 nan 8.240 nan 0.000 0.536 172 P HA 0.024 nan 4.420 nan 0.000 0.225 172 P C 1.649 178.964 177.300 0.026 0.000 1.156 172 P CA 0.645 63.762 63.100 0.028 0.000 0.787 172 P CB -0.157 31.561 31.700 0.030 0.000 0.802 173 S N -0.021 115.691 115.700 0.020 0.000 2.387 173 S HA -0.146 4.325 4.470 0.002 0.000 0.226 173 S C 1.966 176.576 174.600 0.015 0.000 1.026 173 S CA 0.747 58.958 58.200 0.017 0.000 0.972 173 S CB -1.228 61.981 63.200 0.014 0.000 0.814 173 S HN 0.211 nan 8.310 nan 0.000 0.477 174 Q N 0.710 120.519 119.800 0.014 0.000 2.364 174 Q HA 0.115 4.456 4.340 0.002 0.000 0.207 174 Q C 2.188 178.194 176.000 0.010 0.000 0.970 174 Q CA 0.591 56.400 55.803 0.010 0.000 0.888 174 Q CB -0.145 28.598 28.738 0.008 0.000 0.951 174 Q HN 0.535 nan 8.270 nan 0.000 0.469 175 R N -0.040 120.470 120.500 0.016 0.000 2.153 175 R HA -0.070 4.271 4.340 0.002 0.000 0.218 175 R C 2.076 178.395 176.300 0.031 0.000 1.072 175 R CA 0.794 56.908 56.100 0.024 0.000 0.990 175 R CB 0.239 30.564 30.300 0.041 0.000 0.889 175 R HN 0.101 nan 8.270 nan 0.000 0.452 176 E N 0.605 120.820 120.200 0.026 0.000 2.204 176 E HA -0.066 4.286 4.350 0.002 0.000 0.195 176 E C 0.845 177.454 176.600 0.015 0.000 0.990 176 E CA 0.496 56.910 56.400 0.022 0.000 0.821 176 E CB -0.333 29.378 29.700 0.018 0.000 0.750 176 E HN 0.327 nan 8.360 nan 0.000 0.477 177 I N 1.125 121.702 120.570 0.011 0.000 2.775 177 I HA -0.039 4.132 4.170 0.002 0.000 0.290 177 I C 1.768 177.887 176.117 0.003 0.000 1.203 177 I CA 0.827 62.130 61.300 0.006 0.000 1.433 177 I CB 0.375 38.377 38.000 0.004 0.000 1.354 177 I HN 0.034 nan 8.210 nan 0.000 0.579 178 R N 2.993 123.493 120.500 -0.001 0.000 2.373 178 R HA 0.128 4.469 4.340 0.002 0.000 0.221 178 R C 0.296 176.587 176.300 -0.014 0.000 0.893 178 R CA -0.107 55.987 56.100 -0.009 0.000 1.049 178 R CB 0.358 30.654 30.300 -0.007 0.000 1.119 178 R HN 0.577 nan 8.270 nan 0.000 0.535 179 E N 2.093 122.294 120.200 0.002 0.000 2.223 179 E HA 0.133 4.484 4.350 0.002 0.000 0.282 179 E C -0.777 175.816 176.600 -0.012 0.000 1.046 179 E CA -0.283 56.125 56.400 0.014 0.000 0.857 179 E CB 1.009 30.735 29.700 0.044 0.000 1.055 179 E HN -0.065 nan 8.360 nan 0.000 0.409 180 V N 2.100 121.989 119.914 -0.042 0.000 2.815 180 V HA 0.413 4.534 4.120 0.002 0.000 0.314 180 V C -0.106 175.980 176.094 -0.013 0.000 1.064 180 V CA -1.325 60.963 62.300 -0.021 0.000 0.952 180 V CB 1.703 33.499 31.823 -0.046 0.000 1.020 180 V HN 0.603 nan 8.190 nan 0.000 0.439 181 N N 2.582 121.295 118.700 0.022 0.000 2.452 181 N HA 0.331 5.072 4.740 0.002 0.000 0.266 181 N C 0.855 176.369 175.510 0.007 0.000 1.209 181 N CA 0.590 53.623 53.050 -0.028 0.000 0.929 181 N CB 1.552 40.027 38.487 -0.020 0.000 1.063 181 N HN 1.006 nan 8.380 nan 0.000 0.472 182 A N 3.190 125.953 122.820 -0.094 0.000 2.119 182 A HA 0.247 4.568 4.320 0.002 0.000 0.216 182 A C 1.441 178.968 177.584 -0.095 0.000 1.152 182 A CA 0.700 52.708 52.037 -0.048 0.000 0.708 182 A CB -0.844 18.096 19.000 -0.100 0.000 0.805 182 A HN 1.216 nan 8.150 nan 0.000 0.460 183 G N -1.513 107.139 108.800 -0.248 0.000 2.147 183 G HA2 -0.160 3.802 3.960 0.002 0.000 0.244 183 G HA3 -0.160 3.802 3.960 0.002 0.000 0.244 183 G C -0.020 174.809 174.900 -0.120 0.000 1.005 183 G CA 0.261 45.273 45.100 -0.146 0.000 0.713 183 G HN 0.974 nan 8.290 nan 0.000 0.515 184 V N 0.315 120.007 119.914 -0.371 0.000 2.448 184 V HA 0.766 4.888 4.120 0.002 0.000 0.295 184 V C -0.310 175.563 176.094 -0.368 0.000 1.025 184 V CA -1.033 61.170 62.300 -0.162 0.000 0.859 184 V CB 1.198 32.970 31.823 -0.084 0.000 0.988 184 V HN 0.275 nan 8.190 nan 0.000 0.431 185 Y N 1.908 122.146 120.300 -0.104 0.000 2.602 185 Y HA 0.865 5.416 4.550 0.002 0.000 0.342 185 Y C 0.212 175.899 175.900 -0.355 0.000 1.029 185 Y CA -1.155 56.765 58.100 -0.300 0.000 1.080 185 Y CB 2.195 40.416 38.460 -0.399 0.000 1.284 185 Y HN 0.696 nan 8.280 nan 0.000 0.485 186 A N 1.622 124.167 122.820 -0.458 0.000 2.374 186 A HA 0.832 5.154 4.320 0.002 0.000 0.305 186 A C -1.905 175.141 177.584 -0.897 0.000 1.053 186 A CA -0.531 51.173 52.037 -0.555 0.000 0.726 186 A CB 0.408 19.052 19.000 -0.593 0.000 1.229 186 A HN 0.526 nan 8.150 nan 0.000 0.431 187 F N 0.942 120.772 119.950 -0.200 0.000 2.532 187 F HA 0.334 4.862 4.527 0.002 0.000 0.321 187 F C 0.428 176.335 175.800 0.179 0.000 1.089 187 F CA -0.599 57.392 58.000 -0.015 0.000 0.926 187 F CB 1.806 40.808 39.000 0.003 0.000 1.168 187 F HN 0.600 nan 8.300 nan 0.000 0.459 188 D N 2.793 123.476 120.400 0.472 0.000 2.382 188 D HA -0.018 4.623 4.640 0.002 0.000 0.259 188 D C 1.278 177.711 176.300 0.222 0.000 1.224 188 D CA 0.243 54.422 54.000 0.299 0.000 0.894 188 D CB 0.815 41.739 40.800 0.208 0.000 1.127 188 D HN 0.634 nan 8.370 nan 0.000 0.487 189 I N 5.378 126.048 120.570 0.165 0.000 2.194 189 I HA -0.310 3.861 4.170 0.002 0.000 0.246 189 I C 2.019 178.166 176.117 0.050 0.000 1.093 189 I CA 2.120 63.481 61.300 0.103 0.000 1.355 189 I CB -0.073 38.001 38.000 0.124 0.000 1.046 189 I HN 0.509 nan 8.210 nan 0.000 0.413 190 A N 0.303 123.154 122.820 0.052 0.000 1.898 190 A HA 0.017 4.339 4.320 0.002 0.000 0.216 190 A C 2.447 180.045 177.584 0.023 0.000 1.181 190 A CA 1.562 53.616 52.037 0.027 0.000 0.620 190 A CB -1.268 17.747 19.000 0.025 0.000 0.819 190 A HN 0.570 nan 8.150 nan 0.000 0.442 191 A N -0.971 121.882 122.820 0.055 0.000 2.119 191 A HA 0.152 4.474 4.320 0.002 0.000 0.217 191 A C 1.999 179.601 177.584 0.030 0.000 1.153 191 A CA 1.450 53.526 52.037 0.065 0.000 0.692 191 A CB -0.388 18.683 19.000 0.119 0.000 0.799 191 A HN 0.551 nan 8.150 nan 0.000 0.458 192 L N -0.214 120.991 121.223 -0.029 0.000 2.022 192 L HA 0.014 4.355 4.340 0.002 0.000 0.204 192 L C 2.343 179.104 176.870 -0.183 0.000 1.076 192 L CA 1.634 56.337 54.840 -0.227 0.000 0.749 192 L CB -0.855 40.961 42.059 -0.405 0.000 0.903 192 L HN 0.310 nan 8.230 nan 0.000 0.439 193 R N -0.428 119.998 120.500 -0.123 0.000 2.136 193 R HA -0.250 4.092 4.340 0.002 0.000 0.242 193 R C 2.439 178.693 176.300 -0.076 0.000 1.131 193 R CA 2.007 58.049 56.100 -0.097 0.000 0.937 193 R CB -1.230 29.036 30.300 -0.058 0.000 0.863 193 R HN 0.577 nan 8.270 nan 0.000 0.435 194 S N 0.285 115.956 115.700 -0.048 0.000 2.372 194 S HA -0.236 4.235 4.470 0.002 0.000 0.227 194 S C 2.101 176.681 174.600 -0.034 0.000 1.044 194 S CA 1.697 59.879 58.200 -0.030 0.000 1.050 194 S CB -0.214 62.980 63.200 -0.011 0.000 0.901 194 S HN 0.489 nan 8.310 nan 0.000 0.447 195 A N 1.154 123.948 122.820 -0.043 0.000 1.930 195 A HA 0.135 4.456 4.320 0.002 0.000 0.217 195 A C 2.285 179.838 177.584 -0.052 0.000 1.175 195 A CA 1.357 53.373 52.037 -0.035 0.000 0.627 195 A CB -0.705 18.280 19.000 -0.025 0.000 0.815 195 A HN 0.603 nan 8.150 nan 0.000 0.443 196 L N 0.395 121.564 121.223 -0.091 0.000 2.093 196 L HA -0.176 4.165 4.340 0.002 0.000 0.208 196 L C 3.009 179.846 176.870 -0.055 0.000 1.085 196 L CA 1.502 56.288 54.840 -0.089 0.000 0.755 196 L CB -0.654 41.325 42.059 -0.132 0.000 0.904 196 L HN 0.627 nan 8.230 nan 0.000 0.435 197 S N 0.316 115.986 115.700 -0.050 0.000 2.387 197 S HA -0.249 4.222 4.470 0.002 0.000 0.230 197 S C 1.995 176.581 174.600 -0.023 0.000 1.035 197 S CA 1.164 59.343 58.200 -0.034 0.000 1.014 197 S CB -0.365 62.817 63.200 -0.030 0.000 0.836 197 S HN 0.417 nan 8.310 nan 0.000 0.466 198 R N 0.811 121.299 120.500 -0.020 0.000 2.310 198 R HA 0.367 4.709 4.340 0.002 0.000 0.202 198 R C 0.532 176.826 176.300 -0.010 0.000 0.933 198 R CA 0.399 56.491 56.100 -0.012 0.000 1.054 198 R CB -0.183 30.114 30.300 -0.005 0.000 0.985 198 R HN 0.530 nan 8.270 nan 0.000 0.489 199 L N 0.753 121.968 121.223 -0.014 0.000 2.410 199 L HA 0.596 4.938 4.340 0.002 0.000 0.273 199 L C 0.614 177.469 176.870 -0.025 0.000 1.152 199 L CA 0.138 54.970 54.840 -0.013 0.000 0.855 199 L CB -0.046 42.007 42.059 -0.009 0.000 1.129 199 L HN 0.321 nan 8.230 nan 0.000 0.463 200 S N 0.910 116.588 115.700 -0.036 0.000 2.549 200 S HA 0.570 5.042 4.470 0.002 0.000 0.297 200 S C 1.054 175.596 174.600 -0.096 0.000 1.115 200 S CA 0.024 58.193 58.200 -0.052 0.000 1.059 200 S CB 0.799 63.975 63.200 -0.041 0.000 1.046 200 S HN 1.817 nan 8.310 nan 0.000 0.506 201 S N 1.090 116.726 115.700 -0.106 0.000 2.650 201 S HA 0.005 4.477 4.470 0.002 0.000 0.219 201 S C 0.431 174.942 174.600 -0.149 0.000 0.960 201 S CA 0.012 58.118 58.200 -0.156 0.000 0.925 201 S CB -0.767 62.357 63.200 -0.127 0.000 0.775 201 S HN 0.726 nan 8.310 nan 0.000 0.525 202 N N 3.410 122.045 118.700 -0.108 0.000 2.410 202 N HA 0.319 5.060 4.740 0.002 0.000 0.281 202 N C -0.103 175.356 175.510 -0.085 0.000 1.241 202 N CA 1.341 54.344 53.050 -0.078 0.000 0.998 202 N CB -1.515 36.943 38.487 -0.048 0.000 1.376 202 N HN 0.710 nan 8.380 nan 0.000 0.490 203 N N 0.976 119.622 118.700 -0.090 0.000 4.249 203 N HA 0.149 4.890 4.740 0.002 0.000 0.328 203 N C 0.170 175.607 175.510 -0.121 0.000 2.186 203 N CA 0.054 53.067 53.050 -0.062 0.000 2.868 203 N CB -1.370 nan 38.487 nan 0.000 0.335 203 N HN 1.037 nan 8.380 nan 0.000 0.668 204 A N -0.132 122.672 122.820 -0.028 0.000 2.498 204 A HA 0.349 4.671 4.320 0.002 0.000 0.238 204 A C 1.287 178.880 177.584 0.016 0.000 1.225 204 A CA 1.118 53.158 52.037 0.006 0.000 0.978 204 A CB 0.377 19.403 19.000 0.043 0.000 1.142 204 A HN 0.840 nan 8.150 nan 0.000 0.552 205 Q N 0.191 120.011 119.800 0.033 0.000 2.253 205 Q HA 0.092 4.434 4.340 0.002 0.000 0.210 205 Q C -0.497 175.469 176.000 -0.058 0.000 0.907 205 Q CA -0.164 55.655 55.803 0.026 0.000 0.948 205 Q CB -0.087 28.729 28.738 0.130 0.000 1.033 205 Q HN 0.458 nan 8.270 nan 0.000 0.471 206 Q N 0.801 120.539 119.800 -0.103 0.000 2.423 206 Q HA -0.215 4.127 4.340 0.002 0.000 0.368 206 Q C -0.908 174.999 176.000 -0.156 0.000 1.371 206 Q CA 1.263 56.993 55.803 -0.122 0.000 1.106 206 Q CB -1.342 27.353 28.738 -0.072 0.000 1.263 206 Q HN 0.564 nan 8.270 nan 0.000 0.325 207 E N -1.062 118.976 120.200 -0.270 0.000 2.437 207 E HA 0.505 4.857 4.350 0.002 0.000 0.280 207 E C -1.206 175.189 176.600 -0.342 0.000 1.044 207 E CA -1.127 55.113 56.400 -0.267 0.000 0.826 207 E CB 1.057 30.623 29.700 -0.223 0.000 1.358 207 E HN 0.205 nan 8.360 nan 0.000 0.459 208 L N 2.572 123.692 121.223 -0.171 0.000 2.288 208 L HA 0.279 4.621 4.340 0.002 0.000 0.283 208 L C -1.004 175.893 176.870 0.045 0.000 1.072 208 L CA -0.190 54.598 54.840 -0.087 0.000 0.862 208 L CB -0.404 41.650 42.059 -0.008 0.000 1.245 208 L HN 0.327 nan 8.230 nan 0.000 0.432 209 Y N 2.596 122.895 120.300 -0.002 0.000 2.335 209 Y HA 0.068 4.619 4.550 0.002 0.000 0.331 209 Y C 0.958 176.852 175.900 -0.010 0.000 1.094 209 Y CA -0.670 57.430 58.100 0.000 0.000 1.253 209 Y CB 1.082 39.547 38.460 0.009 0.000 1.203 209 Y HN 0.453 nan 8.280 nan 0.000 0.508 210 L N 2.435 123.743 121.223 0.142 0.000 2.217 210 L HA -0.097 4.245 4.340 0.002 0.000 0.211 210 L C 2.048 178.942 176.870 0.040 0.000 1.107 210 L CA 2.038 56.882 54.840 0.007 0.000 0.783 210 L CB -0.813 41.183 42.059 -0.106 0.000 0.919 210 L HN 0.826 nan 8.230 nan 0.000 0.442 211 T N -4.071 110.542 114.554 0.100 0.000 2.788 211 T HA -0.189 4.163 4.350 0.002 0.000 0.268 211 T C 1.655 176.437 174.700 0.138 0.000 1.044 211 T CA 1.149 63.329 62.100 0.134 0.000 1.139 211 T CB -0.715 68.185 68.868 0.053 0.000 0.867 211 T HN 0.268 nan 8.240 nan 0.000 0.454 212 D N 1.117 121.611 120.400 0.158 0.000 2.292 212 D HA -0.094 4.548 4.640 0.002 0.000 0.205 212 D C 2.088 178.449 176.300 0.102 0.000 0.994 212 D CA 0.635 54.718 54.000 0.138 0.000 0.897 212 D CB -0.407 40.479 40.800 0.142 0.000 0.907 212 D HN 0.328 nan 8.370 nan 0.000 0.467 213 V N 0.594 120.568 119.914 0.100 0.000 2.407 213 V HA -0.248 3.873 4.120 0.002 0.000 0.248 213 V C 2.746 178.922 176.094 0.135 0.000 1.055 213 V CA 0.908 63.267 62.300 0.099 0.000 1.049 213 V CB -0.465 31.411 31.823 0.089 0.000 0.662 213 V HN 0.173 nan 8.190 nan 0.000 0.455 214 I N 0.212 120.876 120.570 0.157 0.000 2.208 214 I HA -0.224 3.947 4.170 0.002 0.000 0.245 214 I C 2.698 178.875 176.117 0.100 0.000 1.097 214 I CA 1.343 62.727 61.300 0.140 0.000 1.363 214 I CB -1.660 36.419 38.000 0.132 0.000 1.051 214 I HN 0.540 nan 8.210 nan 0.000 0.413 215 A N 0.253 123.125 122.820 0.086 0.000 1.929 215 A HA -0.061 4.260 4.320 0.002 0.000 0.216 215 A C 2.203 179.824 177.584 0.061 0.000 1.176 215 A CA 1.202 53.279 52.037 0.067 0.000 0.628 215 A CB -0.452 18.585 19.000 0.062 0.000 0.816 215 A HN 0.439 nan 8.150 nan 0.000 0.444 216 I N 0.222 120.831 120.570 0.064 0.000 2.113 216 I HA -0.236 3.935 4.170 0.002 0.000 0.238 216 I C 2.492 178.643 176.117 0.056 0.000 1.070 216 I CA 1.318 62.649 61.300 0.052 0.000 1.332 216 I CB -1.619 36.407 38.000 0.044 0.000 1.044 216 I HN 0.270 nan 8.210 nan 0.000 0.402 217 L N 0.166 121.434 121.223 0.075 0.000 2.083 217 L HA -0.184 4.158 4.340 0.002 0.000 0.209 217 L C 2.850 179.763 176.870 0.072 0.000 1.083 217 L CA 1.049 55.937 54.840 0.081 0.000 0.752 217 L CB -0.656 41.474 42.059 0.118 0.000 0.899 217 L HN 0.301 nan 8.230 nan 0.000 0.433 218 R N 0.482 121.024 120.500 0.070 0.000 2.094 218 R HA -0.199 4.142 4.340 0.002 0.000 0.239 218 R C 2.236 178.563 176.300 0.046 0.000 1.137 218 R CA 2.335 58.470 56.100 0.058 0.000 0.943 218 R CB -0.349 29.984 30.300 0.054 0.000 0.850 218 R HN 0.303 nan 8.270 nan 0.000 0.433 219 S N 1.040 116.766 115.700 0.043 0.000 2.399 219 S HA -0.115 4.356 4.470 0.002 0.000 0.231 219 S C 1.339 175.958 174.600 0.033 0.000 1.022 219 S CA 1.432 59.652 58.200 0.034 0.000 0.983 219 S CB -0.332 62.886 63.200 0.031 0.000 0.803 219 S HN 0.393 nan 8.310 nan 0.000 0.480 220 D N 0.866 121.288 120.400 0.037 0.000 2.149 220 D HA 0.031 4.672 4.640 0.002 0.000 0.198 220 D C 1.602 177.922 176.300 0.033 0.000 0.990 220 D CA 1.587 55.608 54.000 0.035 0.000 0.839 220 D CB -0.398 40.427 40.800 0.041 0.000 0.948 220 D HN 0.545 nan 8.370 nan 0.000 0.460 221 G N -0.801 108.022 108.800 0.038 0.000 2.159 221 G HA2 -0.192 3.770 3.960 0.002 0.000 0.170 221 G HA3 -0.192 3.770 3.960 0.002 0.000 0.170 221 G C 0.083 175.006 174.900 0.039 0.000 1.007 221 G CA -0.264 44.857 45.100 0.034 0.000 0.672 221 G HN 0.307 nan 8.290 nan 0.000 0.507 222 Q N 0.349 120.179 119.800 0.050 0.000 2.199 222 Q HA 0.592 4.933 4.340 0.002 0.000 0.232 222 Q C 0.403 176.443 176.000 0.068 0.000 0.969 222 Q CA 0.055 55.894 55.803 0.059 0.000 0.925 222 Q CB 1.269 30.050 28.738 0.073 0.000 1.198 222 Q HN 0.463 nan 8.270 nan 0.000 0.494 223 T N -1.967 112.630 114.554 0.072 0.000 2.743 223 T HA 0.426 4.778 4.350 0.002 0.000 0.293 223 T C -0.490 174.277 174.700 0.111 0.000 0.945 223 T CA -0.604 61.542 62.100 0.077 0.000 1.030 223 T CB 0.383 69.284 68.868 0.054 0.000 0.912 223 T HN 0.236 nan 8.240 nan 0.000 0.483 224 V N 5.380 125.362 119.914 0.114 0.000 2.304 224 V HA 0.327 4.449 4.120 0.002 0.000 0.278 224 V C -0.522 175.653 176.094 0.136 0.000 1.018 224 V CA -0.810 61.562 62.300 0.120 0.000 0.814 224 V CB 0.331 32.209 31.823 0.091 0.000 1.021 224 V HN 1.051 nan 8.190 nan 0.000 0.440 225 H N 3.711 122.812 119.070 0.050 0.000 2.459 225 H HA 0.775 5.332 4.556 0.002 0.000 0.332 225 H C -0.043 175.293 175.328 0.013 0.000 1.094 225 H CA 0.044 56.114 56.048 0.037 0.000 1.224 225 H CB 1.657 31.448 29.762 0.049 0.000 1.449 225 H HN 0.730 nan 8.280 nan 0.000 0.484 226 A N 3.788 126.278 122.820 -0.549 0.000 2.304 226 A HA 0.471 4.793 4.320 0.002 0.000 0.323 226 A C -0.506 176.744 177.584 -0.557 0.000 1.195 226 A CA -0.529 51.261 52.037 -0.411 0.000 0.826 226 A CB 0.761 19.627 19.000 -0.223 0.000 1.184 226 A HN 0.635 nan 8.150 nan 0.000 0.496 227 S N 2.030 117.595 115.700 -0.225 0.000 2.448 227 S HA 0.265 4.736 4.470 0.002 0.000 0.320 227 S C -0.295 174.296 174.600 -0.016 0.000 1.071 227 S CA -0.548 57.629 58.200 -0.038 0.000 1.113 227 S CB -0.017 63.242 63.200 0.100 0.000 0.972 227 S HN 0.763 nan 8.310 nan 0.000 0.465 228 H N 4.870 123.905 119.070 -0.058 0.000 2.899 228 H HA 0.264 4.821 4.556 0.003 0.000 0.303 228 H C -0.785 174.524 175.328 -0.032 0.000 1.042 228 H CA 0.137 56.154 56.048 -0.052 0.000 1.479 228 H CB 0.592 30.327 29.762 -0.045 0.000 1.493 228 H HN 0.397 nan 8.280 nan 0.000 0.534 229 V N 7.310 127.011 119.914 -0.354 0.000 2.364 229 V HA -0.019 4.103 4.120 0.002 0.000 0.272 229 V C 0.984 176.948 176.094 -0.215 0.000 1.036 229 V CA -0.504 61.678 62.300 -0.196 0.000 0.880 229 V CB 1.316 33.041 31.823 -0.163 0.000 0.991 229 V HN 0.840 nan 8.190 nan 0.000 0.460 230 D N 2.285 122.689 120.400 0.007 0.000 2.117 230 D HA -0.087 4.555 4.640 0.002 0.000 0.198 230 D C 0.946 177.251 176.300 0.009 0.000 0.982 230 D CA 1.193 55.242 54.000 0.083 0.000 0.828 230 D CB 0.187 41.044 40.800 0.096 0.000 0.967 230 D HN 0.613 nan 8.370 nan 0.000 0.464 231 D N 0.451 120.841 120.400 -0.016 0.000 2.508 231 D HA 0.080 4.721 4.640 0.002 0.000 0.224 231 D C 0.817 177.089 176.300 -0.047 0.000 1.171 231 D CA -0.027 53.958 54.000 -0.025 0.000 1.006 231 D CB 0.346 41.135 40.800 -0.019 0.000 1.073 231 D HN -0.210 nan 8.370 nan 0.000 0.513 232 S N 1.954 117.619 115.700 -0.058 0.000 2.380 232 S HA -0.302 4.170 4.470 0.002 0.000 0.229 232 S C 2.130 176.701 174.600 -0.049 0.000 1.043 232 S CA 1.252 59.406 58.200 -0.077 0.000 1.038 232 S CB -0.234 62.915 63.200 -0.085 0.000 0.872 232 S HN 0.665 nan 8.310 nan 0.000 0.456 233 A N 2.007 124.808 122.820 -0.033 0.000 1.896 233 A HA -0.191 4.130 4.320 0.002 0.000 0.220 233 A C 2.112 179.687 177.584 -0.015 0.000 1.206 233 A CA 1.938 53.964 52.037 -0.019 0.000 0.647 233 A CB -1.115 17.874 19.000 -0.019 0.000 0.828 233 A HN 0.501 nan 8.150 nan 0.000 0.455 234 L N -1.394 119.815 121.223 -0.023 0.000 2.263 234 L HA -0.140 4.201 4.340 0.002 0.000 0.216 234 L C 1.758 178.621 176.870 -0.011 0.000 1.111 234 L CA 0.919 55.747 54.840 -0.020 0.000 0.773 234 L CB -0.325 41.719 42.059 -0.024 0.000 0.906 234 L HN 0.284 nan 8.230 nan 0.000 0.439 235 V N -1.053 118.854 119.914 -0.012 0.000 3.432 235 V HA 0.344 4.466 4.120 0.002 0.000 0.298 235 V C 0.890 177.015 176.094 0.051 0.000 1.464 235 V CA 0.096 62.395 62.300 -0.001 0.000 1.046 235 V CB 0.669 32.467 31.823 -0.042 0.000 0.887 235 V HN 0.250 nan 8.190 nan 0.000 0.441 236 A N 0.138 122.992 122.820 0.058 0.000 2.371 236 A HA 0.686 5.007 4.320 0.002 0.000 0.257 236 A C 0.711 178.379 177.584 0.140 0.000 1.089 236 A CA 0.580 52.695 52.037 0.130 0.000 0.794 236 A CB 0.428 19.476 19.000 0.081 0.000 1.029 236 A HN 0.470 nan 8.150 nan 0.000 0.488 237 G N -0.786 108.140 108.800 0.210 0.000 2.511 237 G HA2 0.530 4.492 3.960 0.002 0.000 0.316 237 G HA3 0.530 4.492 3.960 0.002 0.000 0.316 237 G C -1.062 173.879 174.900 0.067 0.000 1.210 237 G CA -0.438 44.706 45.100 0.073 0.000 0.969 237 G HN 0.893 nan 8.290 nan 0.000 0.492 238 V N 1.385 121.312 119.914 0.022 0.000 2.409 238 V HA 0.278 4.399 4.120 0.002 0.000 0.290 238 V C -0.347 175.742 176.094 -0.009 0.000 1.017 238 V CA -0.778 61.535 62.300 0.023 0.000 0.841 238 V CB 1.449 33.290 31.823 0.030 0.000 1.003 238 V HN 0.754 nan 8.190 nan 0.000 0.426 239 N N 3.174 121.871 118.700 -0.006 0.000 2.397 239 N HA 0.096 4.838 4.740 0.002 0.000 0.190 239 N C 0.274 175.771 175.510 -0.022 0.000 1.099 239 N CA 0.195 53.233 53.050 -0.021 0.000 0.876 239 N CB 0.649 39.124 38.487 -0.019 0.000 1.143 239 N HN 0.814 nan 8.380 nan 0.000 0.468 240 N N -0.836 117.858 118.700 -0.009 0.000 2.629 240 N HA 0.334 5.076 4.740 0.002 0.000 0.279 240 N C 0.306 175.798 175.510 -0.031 0.000 1.344 240 N CA -0.714 52.322 53.050 -0.023 0.000 0.789 240 N CB 1.374 39.864 38.487 0.005 0.000 1.508 240 N HN -0.304 nan 8.380 nan 0.000 0.516 241 R N -0.456 120.021 120.500 -0.038 0.000 2.189 241 R HA 0.027 4.369 4.340 0.002 0.000 0.223 241 R C 1.109 177.413 176.300 0.007 0.000 1.092 241 R CA 0.627 56.712 56.100 -0.025 0.000 0.989 241 R CB -0.541 29.747 30.300 -0.020 0.000 0.876 241 R HN 0.388 nan 8.270 nan 0.000 0.457 242 V N 1.455 121.377 119.914 0.013 0.000 2.261 242 V HA -0.277 3.845 4.120 0.002 0.000 0.246 242 V C 2.231 178.348 176.094 0.038 0.000 1.047 242 V CA 1.807 64.123 62.300 0.026 0.000 1.015 242 V CB -0.465 31.372 31.823 0.023 0.000 0.642 242 V HN 0.347 nan 8.190 nan 0.000 0.446 243 Q N -0.610 119.216 119.800 0.042 0.000 2.119 243 Q HA -0.187 4.154 4.340 0.002 0.000 0.201 243 Q C 2.249 178.280 176.000 0.053 0.000 0.972 243 Q CA 1.581 57.418 55.803 0.056 0.000 0.847 243 Q CB -0.339 28.442 28.738 0.072 0.000 0.903 243 Q HN 0.553 nan 8.270 nan 0.000 0.433 244 L N 0.782 122.028 121.223 0.039 0.000 2.012 244 L HA -0.223 4.118 4.340 0.002 0.000 0.210 244 L C 2.204 179.113 176.870 0.065 0.000 1.073 244 L CA 2.130 56.998 54.840 0.048 0.000 0.748 244 L CB -0.605 41.474 42.059 0.033 0.000 0.891 244 L HN 0.160 nan 8.230 nan 0.000 0.431 245 A N -0.848 122.008 122.820 0.061 0.000 1.873 245 A HA -0.215 4.106 4.320 0.002 0.000 0.215 245 A C 2.122 179.773 177.584 0.113 0.000 1.186 245 A CA 1.685 53.771 52.037 0.083 0.000 0.616 245 A CB -0.705 18.335 19.000 0.066 0.000 0.823 245 A HN 0.615 nan 8.150 nan 0.000 0.442 246 E N -0.788 119.463 120.200 0.085 0.000 2.171 246 E HA -0.201 4.150 4.350 0.002 0.000 0.197 246 E C 1.669 178.315 176.600 0.077 0.000 0.997 246 E CA 1.213 57.659 56.400 0.077 0.000 0.810 246 E CB -0.190 29.544 29.700 0.056 0.000 0.738 246 E HN 0.457 nan 8.360 nan 0.000 0.467 247 L N -0.078 121.190 121.223 0.076 0.000 2.249 247 L HA 0.064 4.406 4.340 0.002 0.000 0.207 247 L C 2.170 179.090 176.870 0.083 0.000 1.090 247 L CA 0.987 55.863 54.840 0.061 0.000 0.802 247 L CB -0.379 41.708 42.059 0.046 0.000 0.947 247 L HN 0.022 nan 8.230 nan 0.000 0.453 248 A N -1.708 121.191 122.820 0.131 0.000 1.978 248 A HA -0.223 4.099 4.320 0.002 0.000 0.220 248 A C 2.580 180.352 177.584 0.313 0.000 1.170 248 A CA 2.083 54.251 52.037 0.218 0.000 0.636 248 A CB -0.666 18.463 19.000 0.215 0.000 0.810 248 A HN 0.373 nan 8.150 nan 0.000 0.448 249 S N -1.063 114.783 115.700 0.244 0.000 2.362 249 S HA -0.111 4.360 4.470 0.002 0.000 0.221 249 S C 2.048 176.656 174.600 0.013 0.000 1.032 249 S CA 1.439 59.727 58.200 0.148 0.000 0.973 249 S CB -0.222 63.062 63.200 0.140 0.000 0.849 249 S HN 0.627 nan 8.310 nan 0.000 0.465 250 E N 0.878 121.095 120.200 0.028 0.000 2.150 250 E HA -0.062 4.289 4.350 0.002 0.000 0.193 250 E C 1.818 178.408 176.600 -0.017 0.000 0.985 250 E CA 0.764 57.160 56.400 -0.005 0.000 0.814 250 E CB -0.382 29.319 29.700 0.001 0.000 0.752 250 E HN 0.430 nan 8.360 nan 0.000 0.466 251 L N 0.513 121.738 121.223 0.002 0.000 2.131 251 L HA 0.026 4.368 4.340 0.002 0.000 0.206 251 L C 1.891 178.757 176.870 -0.007 0.000 1.087 251 L CA 1.861 56.694 54.840 -0.011 0.000 0.767 251 L CB -0.957 41.089 42.059 -0.021 0.000 0.917 251 L HN 0.148 nan 8.230 nan 0.000 0.441 252 N N 0.007 118.706 118.700 -0.002 0.000 2.043 252 N HA -0.274 4.467 4.740 0.002 0.000 0.193 252 N C 2.152 177.590 175.510 -0.121 0.000 1.037 252 N CA 1.804 54.810 53.050 -0.073 0.000 0.851 252 N CB -0.212 38.099 38.487 -0.293 0.000 1.027 252 N HN 0.278 nan 8.380 nan 0.000 0.422 253 R N 0.118 120.533 120.500 -0.142 0.000 2.119 253 R HA -0.105 4.236 4.340 0.002 0.000 0.246 253 R C 2.085 178.343 176.300 -0.071 0.000 1.146 253 R CA 1.700 57.729 56.100 -0.117 0.000 0.962 253 R CB -0.057 30.186 30.300 -0.095 0.000 0.863 253 R HN 0.319 nan 8.270 nan 0.000 0.442 254 R N -0.771 119.697 120.500 -0.053 0.000 2.119 254 R HA -0.022 4.319 4.340 0.002 0.000 0.222 254 R C 2.245 178.523 176.300 -0.036 0.000 1.088 254 R CA 1.059 57.133 56.100 -0.043 0.000 0.984 254 R CB -0.040 30.237 30.300 -0.039 0.000 0.884 254 R HN 0.112 nan 8.270 nan 0.000 0.447 255 V N 0.592 120.497 119.914 -0.016 0.000 2.307 255 V HA -0.195 3.927 4.120 0.002 0.000 0.245 255 V C 2.332 178.473 176.094 0.077 0.000 1.045 255 V CA 1.483 63.796 62.300 0.021 0.000 1.024 255 V CB -0.191 31.675 31.823 0.072 0.000 0.651 255 V HN 0.084 nan 8.190 nan 0.000 0.449 256 V N 0.445 120.389 119.914 0.050 0.000 2.332 256 V HA -0.293 3.828 4.120 0.002 0.000 0.248 256 V C 2.713 178.826 176.094 0.033 0.000 1.055 256 V CA 2.120 64.451 62.300 0.053 0.000 1.038 256 V CB -1.207 30.588 31.823 -0.046 0.000 0.651 256 V HN 0.567 nan 8.190 nan 0.000 0.450 257 A N -0.029 122.782 122.820 -0.015 0.000 1.902 257 A HA -0.141 4.181 4.320 0.002 0.000 0.217 257 A C 2.433 179.997 177.584 -0.033 0.000 1.181 257 A CA 2.203 54.224 52.037 -0.026 0.000 0.623 257 A CB -0.806 18.171 19.000 -0.038 0.000 0.818 257 A HN 0.588 nan 8.150 nan 0.000 0.443 258 A N -1.181 121.598 122.820 -0.067 0.000 1.902 258 A HA -0.189 4.133 4.320 0.002 0.000 0.217 258 A C 2.046 179.538 177.584 -0.153 0.000 1.181 258 A CA 1.565 53.524 52.037 -0.130 0.000 0.623 258 A CB -0.928 17.957 19.000 -0.191 0.000 0.818 258 A HN 0.669 nan 8.150 nan 0.000 0.443 259 H N -0.350 118.702 119.070 -0.030 0.000 2.387 259 H HA -0.120 4.437 4.556 0.002 0.000 0.299 259 H C 2.226 177.534 175.328 -0.034 0.000 1.090 259 H CA 1.867 57.897 56.048 -0.030 0.000 1.332 259 H CB -0.232 29.511 29.762 -0.031 0.000 1.386 259 H HN 0.681 nan 8.280 nan 0.000 0.516 260 Q N 0.283 120.126 119.800 0.071 0.000 2.084 260 Q HA -0.073 4.269 4.340 0.002 0.000 0.202 260 Q C 2.447 178.450 176.000 0.005 0.000 0.978 260 Q CA 0.807 56.624 55.803 0.023 0.000 0.844 260 Q CB -0.004 28.733 28.738 -0.001 0.000 0.898 260 Q HN 0.379 nan 8.270 nan 0.000 0.426 261 L N -0.310 120.907 121.223 -0.009 0.000 2.549 261 L HA -0.035 4.306 4.340 0.002 0.000 0.229 261 L C 1.439 178.299 176.870 -0.016 0.000 1.158 261 L CA 0.274 55.103 54.840 -0.018 0.000 0.842 261 L CB -0.078 41.963 42.059 -0.029 0.000 0.952 261 L HN 0.128 nan 8.230 nan 0.000 0.452 262 A N -0.932 121.883 122.820 -0.008 0.000 2.535 262 A HA 0.517 4.838 4.320 0.002 0.000 0.273 262 A C 1.329 178.923 177.584 0.016 0.000 1.267 262 A CA 0.444 52.479 52.037 -0.002 0.000 0.940 262 A CB 0.185 19.177 19.000 -0.014 0.000 1.101 262 A HN 0.394 nan 8.150 nan 0.000 0.521 263 G N -1.408 107.400 108.800 0.013 0.000 2.163 263 G HA2 -0.149 3.813 3.960 0.002 0.000 0.213 263 G HA3 -0.149 3.813 3.960 0.002 0.000 0.213 263 G C -0.009 174.894 174.900 0.006 0.000 0.991 263 G CA -0.032 45.072 45.100 0.007 0.000 0.653 263 G HN 0.824 nan 8.290 nan 0.000 0.518 264 V N 1.955 121.880 119.914 0.017 0.000 2.383 264 V HA 0.516 4.638 4.120 0.002 0.000 0.275 264 V C 0.876 176.954 176.094 -0.026 0.000 1.036 264 V CA -0.119 62.178 62.300 -0.005 0.000 0.889 264 V CB 1.400 33.227 31.823 0.007 0.000 0.985 264 V HN 0.265 nan 8.190 nan 0.000 0.459 265 T N 5.273 119.796 114.554 -0.052 0.000 2.799 265 T HA 0.308 4.659 4.350 0.002 0.000 0.296 265 T C -0.030 174.611 174.700 -0.099 0.000 0.947 265 T CA 0.047 62.104 62.100 -0.072 0.000 1.141 265 T CB 0.519 69.334 68.868 -0.087 0.000 0.891 265 T HN 0.432 nan 8.240 nan 0.000 0.533 266 V N 5.736 125.601 119.914 -0.082 0.000 2.349 266 V HA 0.156 4.277 4.120 0.002 0.000 0.284 266 V C 1.213 177.257 176.094 -0.083 0.000 1.014 266 V CA -0.576 61.668 62.300 -0.092 0.000 0.826 266 V CB 1.276 33.055 31.823 -0.073 0.000 1.009 266 V HN 0.759 nan 8.190 nan 0.000 0.431 267 V N 2.169 122.025 119.914 -0.097 0.000 2.295 267 V HA -0.094 4.027 4.120 0.002 0.000 0.246 267 V C 0.968 177.039 176.094 -0.038 0.000 1.049 267 V CA 2.065 64.329 62.300 -0.060 0.000 1.024 267 V CB -0.074 31.724 31.823 -0.041 0.000 0.648 267 V HN 0.969 nan 8.190 nan 0.000 0.447 268 D N -1.402 118.974 120.400 -0.040 0.000 2.404 268 D HA 0.279 4.920 4.640 0.002 0.000 0.267 268 D C -1.929 174.323 176.300 -0.081 0.000 1.194 268 D CA -2.188 51.786 54.000 -0.043 0.000 0.910 268 D CB 1.768 42.557 40.800 -0.017 0.000 1.090 268 D HN 0.045 nan 8.370 nan 0.000 0.511 269 P HA -0.143 nan 4.420 nan 0.000 0.215 269 P C 1.197 178.361 177.300 -0.227 0.000 1.157 269 P CA 1.389 64.400 63.100 -0.147 0.000 0.874 269 P CB 0.236 31.866 31.700 -0.117 0.000 0.790 270 A N -0.752 121.964 122.820 -0.175 0.000 2.076 270 A HA -0.158 4.163 4.320 0.002 0.000 0.220 270 A C 1.910 179.347 177.584 -0.246 0.000 1.160 270 A CA 2.324 54.238 52.037 -0.204 0.000 0.653 270 A CB -1.629 17.313 19.000 -0.097 0.000 0.801 270 A HN 0.385 nan 8.150 nan 0.000 0.455 271 T N -4.294 110.159 114.554 -0.168 0.000 3.200 271 T HA 0.314 4.665 4.350 0.002 0.000 0.284 271 T C -0.006 174.663 174.700 -0.052 0.000 1.009 271 T CA 0.207 62.275 62.100 -0.053 0.000 0.907 271 T CB -0.079 68.825 68.868 0.059 0.000 1.120 271 T HN 0.054 nan 8.240 nan 0.000 0.534 272 T N 2.279 116.702 114.554 -0.218 0.000 2.772 272 T HA 0.495 4.847 4.350 0.002 0.000 0.288 272 T C -1.391 173.140 174.700 -0.282 0.000 0.994 272 T CA -0.498 61.523 62.100 -0.132 0.000 0.951 272 T CB 0.538 69.343 68.868 -0.105 0.000 0.933 272 T HN 0.417 nan 8.240 nan 0.000 0.447 273 W N 3.727 125.028 121.300 0.002 0.000 2.361 273 W HA 0.638 5.300 4.660 0.002 0.000 0.314 273 W C -0.433 176.086 176.519 -0.001 0.000 1.041 273 W CA -0.830 56.519 57.345 0.007 0.000 1.241 273 W CB 0.818 30.286 29.460 0.013 0.000 1.279 273 W HN 0.431 nan 8.180 nan 0.000 0.436 274 I N 4.271 124.953 120.570 0.186 0.000 2.420 274 I HA 0.145 4.317 4.170 0.002 0.000 0.282 274 I C -0.156 176.049 176.117 0.147 0.000 1.019 274 I CA -0.947 60.420 61.300 0.113 0.000 1.130 274 I CB 0.807 38.831 38.000 0.039 0.000 1.262 274 I HN 0.214 nan 8.210 nan 0.000 0.454 275 D N 3.580 124.058 120.400 0.130 0.000 2.364 275 D HA -0.031 4.610 4.640 0.002 0.000 0.236 275 D C 1.522 177.889 176.300 0.112 0.000 1.221 275 D CA 0.050 54.121 54.000 0.120 0.000 0.891 275 D CB 1.288 42.135 40.800 0.079 0.000 1.190 275 D HN 0.408 nan 8.370 nan 0.000 0.449 276 V N -1.180 118.797 119.914 0.105 0.000 2.515 276 V HA -0.149 3.972 4.120 0.002 0.000 0.250 276 V C 1.144 177.275 176.094 0.061 0.000 1.058 276 V CA 1.436 63.789 62.300 0.088 0.000 1.064 276 V CB -0.243 31.634 31.823 0.089 0.000 0.675 276 V HN 0.309 nan 8.190 nan 0.000 0.461 277 D N 0.482 120.907 120.400 0.041 0.000 2.348 277 D HA 0.146 4.787 4.640 0.002 0.000 0.211 277 D C 0.876 177.209 176.300 0.054 0.000 0.998 277 D CA 0.304 54.323 54.000 0.031 0.000 0.873 277 D CB 0.348 41.155 40.800 0.011 0.000 0.925 277 D HN 0.408 nan 8.370 nan 0.000 0.524 278 V N 2.212 122.169 119.914 0.072 0.000 2.599 278 V HA 0.018 4.139 4.120 0.002 0.000 0.300 278 V C 0.937 177.091 176.094 0.100 0.000 1.034 278 V CA 0.312 62.645 62.300 0.055 0.000 1.115 278 V CB 0.849 32.684 31.823 0.020 0.000 0.934 278 V HN 0.195 nan 8.190 nan 0.000 0.485 279 T N 3.929 118.521 114.554 0.063 0.000 2.895 279 T HA 0.820 5.171 4.350 0.002 0.000 0.283 279 T C -0.725 173.987 174.700 0.020 0.000 1.014 279 T CA -0.664 61.495 62.100 0.097 0.000 1.037 279 T CB 1.563 70.471 68.868 0.066 0.000 1.006 279 T HN 0.350 nan 8.240 nan 0.000 0.468 280 I N 1.294 121.888 120.570 0.040 0.000 2.607 280 I HA 0.538 4.709 4.170 0.002 0.000 0.290 280 I C 0.745 176.880 176.117 0.029 0.000 1.129 280 I CA -1.039 60.243 61.300 -0.030 0.000 1.042 280 I CB 2.285 40.179 38.000 -0.175 0.000 1.242 280 I HN 0.958 nan 8.210 nan 0.000 0.421 281 G N 3.941 112.744 108.800 0.006 0.000 2.507 281 G HA2 0.335 4.296 3.960 0.002 0.000 0.271 281 G HA3 0.335 4.296 3.960 0.002 0.000 0.271 281 G C -0.180 174.725 174.900 0.008 0.000 1.189 281 G CA -0.497 44.610 45.100 0.012 0.000 0.859 281 G HN 0.614 nan 8.290 nan 0.000 0.542 282 R N 0.352 120.859 120.500 0.010 0.000 2.619 282 R HA -0.032 4.309 4.340 0.002 0.000 0.268 282 R C 0.106 176.403 176.300 -0.004 0.000 0.990 282 R CA 0.710 56.813 56.100 0.005 0.000 1.092 282 R CB 0.117 30.419 30.300 0.004 0.000 0.935 282 R HN 0.683 nan 8.270 nan 0.000 0.415 283 D N 0.444 120.838 120.400 -0.009 0.000 3.070 283 D HA -0.161 4.480 4.640 0.002 0.000 0.220 283 D C -0.502 175.783 176.300 -0.025 0.000 1.176 283 D CA 1.535 55.526 54.000 -0.016 0.000 0.924 283 D CB -0.980 39.813 40.800 -0.011 0.000 1.124 283 D HN 0.553 nan 8.370 nan 0.000 0.411 284 T N 0.060 114.596 114.554 -0.029 0.000 2.926 284 T HA 0.343 4.695 4.350 0.002 0.000 0.307 284 T C 0.599 175.255 174.700 -0.073 0.000 1.059 284 T CA -0.227 61.846 62.100 -0.044 0.000 1.122 284 T CB 1.769 70.609 68.868 -0.046 0.000 0.972 284 T HN -0.139 nan 8.240 nan 0.000 0.545 285 V N 4.250 124.104 119.914 -0.100 0.000 2.409 285 V HA 0.448 4.569 4.120 0.002 0.000 0.291 285 V C -0.196 175.753 176.094 -0.241 0.000 1.020 285 V CA -0.674 61.508 62.300 -0.196 0.000 0.848 285 V CB 1.410 33.083 31.823 -0.249 0.000 0.990 285 V HN 0.703 nan 8.190 nan 0.000 0.430 286 I N 5.330 125.755 120.570 -0.242 0.000 2.339 286 I HA 0.420 4.591 4.170 0.002 0.000 0.290 286 I C 0.316 176.303 176.117 -0.217 0.000 0.994 286 I CA -0.286 60.907 61.300 -0.177 0.000 1.191 286 I CB 0.892 38.829 38.000 -0.104 0.000 1.343 286 I HN 0.572 nan 8.210 nan 0.000 0.458 287 H N 6.122 125.178 119.070 -0.023 0.000 2.509 287 H HA 0.365 4.923 4.556 0.002 0.000 0.359 287 H C -2.180 173.142 175.328 -0.011 0.000 1.253 287 H CA -1.674 54.363 56.048 -0.018 0.000 1.373 287 H CB 0.661 30.411 29.762 -0.020 0.000 1.555 287 H HN 0.240 nan 8.280 nan 0.000 0.586 288 P HA 0.037 nan 4.420 nan 0.000 0.271 288 P C 0.447 177.792 177.300 0.076 0.000 1.244 288 P CA 0.452 63.593 63.100 0.068 0.000 0.793 288 P CB 0.249 31.986 31.700 0.061 0.000 0.984 289 G N -0.638 108.211 108.800 0.081 0.000 2.221 289 G HA2 -0.182 3.779 3.960 0.002 0.000 0.265 289 G HA3 -0.182 3.779 3.960 0.002 0.000 0.265 289 G C -0.149 174.821 174.900 0.116 0.000 1.041 289 G CA 0.106 45.271 45.100 0.108 0.000 0.807 289 G HN 0.616 nan 8.290 nan 0.000 0.502 290 T N 0.114 114.738 114.554 0.117 0.000 2.807 290 T HA 0.612 4.963 4.350 0.002 0.000 0.279 290 T C -0.207 174.579 174.700 0.144 0.000 0.993 290 T CA -0.423 61.737 62.100 0.100 0.000 0.970 290 T CB 1.770 70.672 68.868 0.056 0.000 0.950 290 T HN 0.318 nan 8.240 nan 0.000 0.441 291 Q N 2.285 122.158 119.800 0.123 0.000 2.322 291 Q HA 0.593 4.934 4.340 0.002 0.000 0.265 291 Q C -0.912 175.126 176.000 0.064 0.000 0.985 291 Q CA -0.372 55.514 55.803 0.137 0.000 0.849 291 Q CB 1.728 30.530 28.738 0.107 0.000 1.274 291 Q HN 0.544 nan 8.270 nan 0.000 0.449 292 L N 4.114 125.376 121.223 0.064 0.000 2.295 292 L HA 0.550 4.891 4.340 0.002 0.000 0.281 292 L C -0.842 176.048 176.870 0.034 0.000 1.018 292 L CA -0.399 54.453 54.840 0.021 0.000 0.841 292 L CB 0.356 42.406 42.059 -0.015 0.000 1.218 292 L HN 0.405 nan 8.230 nan 0.000 0.424 293 L N 2.282 123.516 121.223 0.018 0.000 2.333 293 L HA 0.829 5.170 4.340 0.002 0.000 0.269 293 L C 1.013 177.889 176.870 0.011 0.000 1.010 293 L CA -0.461 54.392 54.840 0.021 0.000 0.818 293 L CB 1.802 43.864 42.059 0.005 0.000 1.306 293 L HN 0.791 nan 8.230 nan 0.000 0.430 294 G N 1.557 110.366 108.800 0.015 0.000 2.556 294 G HA2 -0.333 3.628 3.960 0.002 0.000 0.283 294 G HA3 -0.333 3.628 3.960 0.002 0.000 0.283 294 G C 0.521 175.427 174.900 0.009 0.000 1.177 294 G CA 0.426 45.531 45.100 0.008 0.000 0.978 294 G HN 0.682 nan 8.290 nan 0.000 0.554 295 R N 0.785 121.288 120.500 0.005 0.000 2.317 295 R HA 0.281 4.623 4.340 0.002 0.000 0.208 295 R C 0.797 177.100 176.300 0.004 0.000 0.914 295 R CA 0.587 56.691 56.100 0.007 0.000 1.060 295 R CB -0.122 30.181 30.300 0.006 0.000 1.015 295 R HN 0.504 nan 8.270 nan 0.000 0.498 296 T N 2.647 117.201 114.554 -0.000 0.000 2.658 296 T HA -0.138 4.214 4.350 0.002 0.000 0.252 296 T C -0.047 174.649 174.700 -0.006 0.000 1.021 296 T CA 1.048 63.144 62.100 -0.006 0.000 1.169 296 T CB 0.128 68.989 68.868 -0.012 0.000 1.015 296 T HN 0.246 nan 8.240 nan 0.000 0.489 297 Q N 2.852 122.648 119.800 -0.007 0.000 2.333 297 Q HA 0.579 4.920 4.340 0.002 0.000 0.267 297 Q C -0.566 175.425 176.000 -0.015 0.000 1.012 297 Q CA -0.858 54.941 55.803 -0.007 0.000 0.824 297 Q CB 1.939 30.678 28.738 0.001 0.000 1.290 297 Q HN 0.485 nan 8.270 nan 0.000 0.449 298 I N 1.949 122.505 120.570 -0.024 0.000 2.378 298 I HA 0.400 4.572 4.170 0.002 0.000 0.291 298 I C 0.842 176.948 176.117 -0.018 0.000 0.992 298 I CA -0.322 60.962 61.300 -0.027 0.000 1.154 298 I CB 1.146 39.118 38.000 -0.046 0.000 1.315 298 I HN 0.769 nan 8.210 nan 0.000 0.448 299 G N 4.142 112.934 108.800 -0.013 0.000 2.529 299 G HA2 0.421 4.382 3.960 0.002 0.000 0.277 299 G HA3 0.421 4.382 3.960 0.002 0.000 0.277 299 G C 0.303 175.198 174.900 -0.009 0.000 1.383 299 G CA -0.250 44.845 45.100 -0.007 0.000 1.050 299 G HN 0.744 nan 8.290 nan 0.000 0.526 300 G N -2.420 106.377 108.800 -0.005 0.000 2.504 300 G HA2 0.455 4.417 3.960 0.002 0.000 0.288 300 G HA3 0.455 4.417 3.960 0.002 0.000 0.288 300 G C 0.341 175.237 174.900 -0.007 0.000 1.182 300 G CA -0.559 44.538 45.100 -0.005 0.000 0.894 300 G HN 0.744 nan 8.290 nan 0.000 0.521 301 R N -1.626 118.868 120.500 -0.009 0.000 3.405 301 R HA -0.191 4.150 4.340 0.002 0.000 0.258 301 R C -0.024 176.272 176.300 -0.007 0.000 1.030 301 R CA 0.348 56.443 56.100 -0.008 0.000 0.691 301 R CB -2.697 27.601 30.300 -0.003 0.000 1.093 301 R HN 0.369 nan 8.270 nan 0.000 0.448 302 C N -0.628 118.665 119.300 -0.013 0.000 2.328 302 C HA 0.712 5.174 4.460 0.002 0.000 0.378 302 C C 0.854 175.841 174.990 -0.006 0.000 1.249 302 C CA -0.557 58.456 59.018 -0.009 0.000 2.204 302 C CB 1.857 29.588 27.740 -0.015 0.000 2.218 302 C HN 0.278 nan 8.230 nan 0.000 0.564 303 V N 1.914 121.834 119.914 0.011 0.000 2.482 303 V HA 0.496 4.618 4.120 0.002 0.000 0.295 303 V C -0.707 175.416 176.094 0.049 0.000 1.026 303 V CA -0.258 62.069 62.300 0.045 0.000 0.856 303 V CB 1.517 33.392 31.823 0.086 0.000 1.001 303 V HN 0.663 nan 8.190 nan 0.000 0.424 304 V N 3.837 123.780 119.914 0.048 0.000 2.540 304 V HA 1.013 5.135 4.120 0.002 0.000 0.302 304 V C 0.535 176.685 176.094 0.093 0.000 1.035 304 V CA 0.359 62.683 62.300 0.041 0.000 0.873 304 V CB 1.171 32.994 31.823 -0.001 0.000 0.992 304 V HN 1.360 nan 8.190 nan 0.000 0.428 305 G N 5.916 114.761 108.800 0.075 0.000 2.655 305 G HA2 -0.028 3.934 3.960 0.002 0.000 0.680 305 G HA3 -0.028 3.934 3.960 0.002 0.000 0.680 305 G C -3.169 171.762 174.900 0.051 0.000 1.302 305 G CA -0.445 44.705 45.100 0.083 0.000 0.872 305 G HN 0.673 nan 8.290 nan 0.000 0.540 306 P HA 0.308 nan 4.420 nan 0.000 0.279 306 P C -0.413 176.895 177.300 0.013 0.000 1.282 306 P CA 0.498 63.621 63.100 0.037 0.000 0.788 306 P CB 0.267 31.971 31.700 0.006 0.000 1.139 307 D N -2.034 118.391 120.400 0.041 0.000 2.740 307 D HA -0.119 4.523 4.640 0.002 0.000 0.231 307 D C -0.523 175.809 176.300 0.054 0.000 1.194 307 D CA 1.165 55.197 54.000 0.054 0.000 0.673 307 D CB -1.997 38.832 40.800 0.049 0.000 0.995 307 D HN 0.298 nan 8.370 nan 0.000 0.411 308 T N 0.806 115.394 114.554 0.057 0.000 2.807 308 T HA 0.453 4.805 4.350 0.002 0.000 0.279 308 T C 0.184 174.910 174.700 0.043 0.000 0.993 308 T CA -0.361 61.768 62.100 0.048 0.000 0.970 308 T CB 1.946 70.830 68.868 0.027 0.000 0.950 308 T HN -0.064 nan 8.240 nan 0.000 0.441 309 T N 4.430 118.992 114.554 0.013 0.000 2.786 309 T HA 0.584 4.935 4.350 0.002 0.000 0.283 309 T C -0.600 174.020 174.700 -0.134 0.000 0.992 309 T CA -0.551 61.508 62.100 -0.067 0.000 0.954 309 T CB 0.405 69.182 68.868 -0.151 0.000 0.934 309 T HN 0.330 nan 8.240 nan 0.000 0.440 310 L N 3.253 124.430 121.223 -0.077 0.000 2.372 310 L HA 0.488 4.830 4.340 0.002 0.000 0.274 310 L C 0.003 176.840 176.870 -0.055 0.000 0.988 310 L CA -0.731 54.068 54.840 -0.068 0.000 0.833 310 L CB 1.874 43.913 42.059 -0.033 0.000 1.236 310 L HN 0.553 nan 8.230 nan 0.000 0.410 311 T N 1.354 115.872 114.554 -0.061 0.000 2.771 311 T HA 0.216 4.567 4.350 0.002 0.000 0.281 311 T C -0.504 174.184 174.700 -0.019 0.000 0.982 311 T CA -0.448 61.632 62.100 -0.034 0.000 0.978 311 T CB 0.800 69.647 68.868 -0.034 0.000 0.930 311 T HN 0.595 nan 8.240 nan 0.000 0.447 312 D N 1.491 121.884 120.400 -0.011 0.000 2.735 312 D HA -0.130 4.512 4.640 0.002 0.000 0.235 312 D C -0.519 175.775 176.300 -0.009 0.000 1.175 312 D CA 0.502 54.498 54.000 -0.007 0.000 0.683 312 D CB -1.183 39.615 40.800 -0.004 0.000 1.008 312 D HN 0.257 nan 8.370 nan 0.000 0.416 313 V N 0.201 120.108 119.914 -0.012 0.000 2.448 313 V HA 0.641 4.762 4.120 0.002 0.000 0.295 313 V C 0.600 176.687 176.094 -0.012 0.000 1.025 313 V CA -0.845 61.448 62.300 -0.013 0.000 0.859 313 V CB 1.997 33.812 31.823 -0.015 0.000 0.988 313 V HN 0.445 nan 8.190 nan 0.000 0.431 314 A N 5.081 127.894 122.820 -0.011 0.000 2.320 314 A HA 0.734 5.055 4.320 0.002 0.000 0.287 314 A C -0.504 177.072 177.584 -0.013 0.000 1.181 314 A CA -0.284 51.747 52.037 -0.011 0.000 0.831 314 A CB 0.640 19.635 19.000 -0.009 0.000 1.102 314 A HN 0.723 nan 8.150 nan 0.000 0.513 315 V N 3.199 123.105 119.914 -0.013 0.000 2.483 315 V HA 0.558 4.680 4.120 0.002 0.000 0.297 315 V C 1.052 177.139 176.094 -0.013 0.000 1.027 315 V CA -0.165 62.127 62.300 -0.015 0.000 0.855 315 V CB 1.354 33.167 31.823 -0.016 0.000 0.995 315 V HN 1.196 nan 8.190 nan 0.000 0.424 316 G N 2.763 111.555 108.800 -0.013 0.000 2.583 316 G HA2 0.217 4.178 3.960 0.002 0.000 0.275 316 G HA3 0.217 4.178 3.960 0.002 0.000 0.275 316 G C -0.408 174.487 174.900 -0.009 0.000 1.342 316 G CA -0.378 44.716 45.100 -0.010 0.000 1.030 316 G HN 0.639 nan 8.290 nan 0.000 0.520 317 D N -0.599 119.797 120.400 -0.006 0.000 2.302 317 D HA 0.411 5.053 4.640 0.002 0.000 0.248 317 D C 1.219 177.516 176.300 -0.004 0.000 1.094 317 D CA 1.073 55.071 54.000 -0.004 0.000 0.897 317 D CB 1.105 41.904 40.800 -0.002 0.000 1.200 317 D HN 0.828 nan 8.370 nan 0.000 0.429 318 G N 0.807 109.605 108.800 -0.004 0.000 2.179 318 G HA2 -0.147 3.814 3.960 0.002 0.000 0.257 318 G HA3 -0.147 3.814 3.960 0.002 0.000 0.257 318 G C 0.459 175.357 174.900 -0.003 0.000 1.010 318 G CA 0.411 45.510 45.100 -0.002 0.000 0.736 318 G HN 0.782 nan 8.290 nan 0.000 0.513 319 A N -0.618 122.199 122.820 -0.006 0.000 2.271 319 A HA 0.864 5.186 4.320 0.002 0.000 0.288 319 A C 0.647 178.228 177.584 -0.005 0.000 1.094 319 A CA 0.669 52.701 52.037 -0.008 0.000 0.828 319 A CB 1.301 20.294 19.000 -0.012 0.000 1.091 319 A HN 1.715 nan 8.150 nan 0.000 0.493 320 S N 0.113 115.809 115.700 -0.007 0.000 2.552 320 S HA 0.570 5.041 4.470 0.002 0.000 0.314 320 S C -1.285 173.309 174.600 -0.011 0.000 1.099 320 S CA -0.487 57.711 58.200 -0.003 0.000 1.070 320 S CB 0.783 63.979 63.200 -0.006 0.000 0.998 320 S HN 0.944 nan 8.310 nan 0.000 0.474 321 V N 5.771 125.682 119.914 -0.005 0.000 2.385 321 V HA 0.485 4.606 4.120 0.002 0.000 0.277 321 V C -0.698 175.387 176.094 -0.016 0.000 1.012 321 V CA -0.599 61.694 62.300 -0.011 0.000 0.832 321 V CB 1.182 33.002 31.823 -0.005 0.000 1.028 321 V HN 0.731 nan 8.190 nan 0.000 0.436 322 V N 4.426 124.313 119.914 -0.046 0.000 2.604 322 V HA 0.547 4.668 4.120 0.002 0.000 0.305 322 V C 0.757 176.775 176.094 -0.127 0.000 1.043 322 V CA -1.029 61.222 62.300 -0.081 0.000 0.888 322 V CB 1.764 33.519 31.823 -0.114 0.000 0.995 322 V HN 0.896 nan 8.190 nan 0.000 0.429 323 R N 1.658 122.079 120.500 -0.132 0.000 3.184 323 R HA -0.159 4.183 4.340 0.002 0.000 0.242 323 R C -0.096 176.169 176.300 -0.060 0.000 0.907 323 R CA 0.801 56.808 56.100 -0.154 0.000 0.618 323 R CB -1.095 28.952 30.300 -0.421 0.000 1.016 323 R HN 0.806 nan 8.270 nan 0.000 0.469 324 T N -0.643 113.921 114.554 0.016 0.000 2.885 324 T HA 0.298 4.649 4.350 0.002 0.000 0.285 324 T C -0.698 174.092 174.700 0.150 0.000 1.019 324 T CA -0.609 61.542 62.100 0.085 0.000 1.010 324 T CB 1.924 70.823 68.868 0.051 0.000 1.022 324 T HN 0.234 nan 8.240 nan 0.000 0.466 325 H N 0.901 120.035 119.070 0.108 0.000 2.860 325 H HA 0.575 5.132 4.556 0.002 0.000 0.312 325 H C -0.539 174.922 175.328 0.221 0.000 0.995 325 H CA -0.286 55.833 56.048 0.119 0.000 1.311 325 H CB 0.834 30.627 29.762 0.051 0.000 1.478 325 H HN 0.888 nan 8.280 nan 0.000 0.508 326 G N 1.848 110.664 108.800 0.028 0.000 2.660 326 G HA2 0.495 4.456 3.960 0.002 0.000 0.294 326 G HA3 0.495 4.456 3.960 0.002 0.000 0.294 326 G C -1.381 173.518 174.900 -0.001 0.000 1.369 326 G CA -0.511 44.636 45.100 0.079 0.000 0.912 326 G HN 0.590 nan 8.290 nan 0.000 0.479 327 S N -1.360 114.354 115.700 0.024 0.000 2.565 327 S HA 0.622 5.094 4.470 0.002 0.000 0.269 327 S C 0.072 174.672 174.600 0.000 0.000 1.153 327 S CA 0.213 58.415 58.200 0.003 0.000 0.835 327 S CB 1.321 64.528 63.200 0.011 0.000 1.122 327 S HN 1.814 nan 8.310 nan 0.000 0.462 328 S N 0.805 116.502 115.700 -0.004 0.000 3.336 328 S HA -0.064 4.407 4.470 0.002 0.000 0.362 328 S C 0.002 174.594 174.600 -0.013 0.000 0.941 328 S CA 1.055 59.251 58.200 -0.007 0.000 1.297 328 S CB -1.968 61.230 63.200 -0.003 0.000 0.915 328 S HN 1.043 nan 8.310 nan 0.000 0.527 329 S N 0.275 115.966 115.700 -0.014 0.000 2.607 329 S HA 0.800 5.271 4.470 0.002 0.000 0.273 329 S C -0.357 174.233 174.600 -0.018 0.000 1.148 329 S CA -0.477 57.711 58.200 -0.020 0.000 0.833 329 S CB 2.289 65.477 63.200 -0.020 0.000 1.130 329 S HN 0.692 nan 8.310 nan 0.000 0.470 330 S N 0.474 116.161 115.700 -0.022 0.000 2.536 330 S HA 0.836 5.308 4.470 0.002 0.000 0.298 330 S C -1.016 173.569 174.600 -0.025 0.000 1.083 330 S CA -0.703 57.485 58.200 -0.021 0.000 0.995 330 S CB 0.807 63.995 63.200 -0.020 0.000 1.058 330 S HN 0.567 nan 8.310 nan 0.000 0.488 331 I N 1.961 122.518 120.570 -0.023 0.000 2.447 331 I HA 0.507 4.678 4.170 0.002 0.000 0.287 331 I C 0.872 176.974 176.117 -0.025 0.000 1.023 331 I CA -0.637 60.648 61.300 -0.025 0.000 1.083 331 I CB 1.864 39.851 38.000 -0.020 0.000 1.245 331 I HN 0.947 nan 8.210 nan 0.000 0.434 332 G N 3.584 112.365 108.800 -0.031 0.000 2.634 332 G HA2 0.144 4.105 3.960 0.002 0.000 0.255 332 G HA3 0.144 4.105 3.960 0.002 0.000 0.255 332 G C -0.419 174.467 174.900 -0.023 0.000 1.205 332 G CA -0.464 44.618 45.100 -0.029 0.000 0.884 332 G HN 0.550 nan 8.290 nan 0.000 0.549 333 D N -0.333 120.057 120.400 -0.017 0.000 2.571 333 D HA 0.291 4.932 4.640 0.002 0.000 0.231 333 D C 1.503 177.796 176.300 -0.012 0.000 1.133 333 D CA 1.793 55.786 54.000 -0.011 0.000 0.862 333 D CB 0.500 41.297 40.800 -0.005 0.000 1.179 333 D HN 0.923 nan 8.370 nan 0.000 0.474 334 G N 0.971 109.766 108.800 -0.008 0.000 2.168 334 G HA2 -0.164 3.797 3.960 0.002 0.000 0.257 334 G HA3 -0.164 3.797 3.960 0.002 0.000 0.257 334 G C 0.464 175.356 174.900 -0.013 0.000 0.997 334 G CA 0.448 45.545 45.100 -0.006 0.000 0.708 334 G HN 0.838 nan 8.290 nan 0.000 0.520 335 A N -0.492 122.316 122.820 -0.020 0.000 2.302 335 A HA 0.906 5.227 4.320 0.002 0.000 0.285 335 A C 0.566 178.136 177.584 -0.023 0.000 1.105 335 A CA 0.605 52.625 52.037 -0.028 0.000 0.816 335 A CB 1.164 20.143 19.000 -0.035 0.000 1.067 335 A HN 2.039 nan 8.150 nan 0.000 0.489 336 A N 1.730 124.534 122.820 -0.026 0.000 2.291 336 A HA 0.610 4.931 4.320 0.002 0.000 0.311 336 A C -0.728 176.838 177.584 -0.029 0.000 1.224 336 A CA -0.389 51.633 52.037 -0.025 0.000 0.821 336 A CB 0.598 19.585 19.000 -0.022 0.000 1.172 336 A HN 0.958 nan 8.150 nan 0.000 0.494 337 V N 2.080 121.977 119.914 -0.029 0.000 2.555 337 V HA 0.884 5.005 4.120 0.002 0.000 0.302 337 V C 0.694 176.761 176.094 -0.045 0.000 1.038 337 V CA 0.630 62.913 62.300 -0.028 0.000 0.887 337 V CB 1.050 32.864 31.823 -0.015 0.000 0.991 337 V HN 2.099 nan 8.190 nan 0.000 0.434 338 G N 5.581 114.348 108.800 -0.056 0.000 2.603 338 G HA2 -0.021 3.940 3.960 0.002 0.000 0.686 338 G HA3 -0.021 3.940 3.960 0.002 0.000 0.686 338 G C -3.190 171.618 174.900 -0.154 0.000 1.286 338 G CA -0.569 44.467 45.100 -0.107 0.000 0.871 338 G HN 0.696 nan 8.290 nan 0.000 0.568 339 P HA 0.604 nan 4.420 nan 0.000 0.281 339 P C -0.162 176.888 177.300 -0.417 0.000 1.249 339 P CA -0.074 62.728 63.100 -0.497 0.000 0.810 339 P CB 0.255 31.471 31.700 -0.807 0.000 1.008 340 F N -2.095 117.825 119.950 -0.050 0.000 2.890 340 F HA -0.147 4.381 4.527 0.002 0.000 0.333 340 F C -0.038 175.765 175.800 0.005 0.000 1.012 340 F CA 0.475 58.474 58.000 -0.001 0.000 1.090 340 F CB -2.957 36.043 39.000 0.000 0.000 1.281 340 F HN 0.168 nan 8.300 nan 0.000 0.786 341 T N 0.095 114.746 114.554 0.163 0.000 2.863 341 T HA 0.575 4.927 4.350 0.002 0.000 0.285 341 T C -1.373 173.494 174.700 0.278 0.000 1.009 341 T CA -0.721 61.484 62.100 0.175 0.000 0.989 341 T CB 2.284 71.201 68.868 0.082 0.000 1.004 341 T HN 0.154 nan 8.240 nan 0.000 0.455 342 Y N 3.493 123.869 120.300 0.127 0.000 2.332 342 Y HA 0.547 5.098 4.550 0.002 0.000 0.326 342 Y C -1.508 174.459 175.900 0.113 0.000 0.978 342 Y CA -2.019 56.167 58.100 0.142 0.000 1.205 342 Y CB 0.391 38.942 38.460 0.151 0.000 1.131 342 Y HN 0.491 nan 8.280 nan 0.000 0.462 343 L N 7.473 128.782 121.223 0.143 0.000 2.264 343 L HA 0.574 4.916 4.340 0.002 0.000 0.287 343 L C 0.308 177.103 176.870 -0.126 0.000 1.039 343 L CA -0.563 54.257 54.840 -0.033 0.000 0.829 343 L CB 0.907 42.977 42.059 0.018 0.000 1.211 343 L HN 0.514 nan 8.230 nan 0.000 0.427 344 R N 2.971 123.297 120.500 -0.290 0.000 2.543 344 R HA 0.407 4.748 4.340 0.002 0.000 0.268 344 R C -2.297 173.947 176.300 -0.093 0.000 1.067 344 R CA -1.629 54.330 56.100 -0.234 0.000 1.142 344 R CB 0.550 30.661 30.300 -0.315 0.000 1.110 344 R HN 0.266 nan 8.270 nan 0.000 0.549 345 P HA -0.026 nan 4.420 nan 0.000 0.266 345 P C 0.231 177.510 177.300 -0.035 0.000 1.193 345 P CA 0.963 64.047 63.100 -0.025 0.000 0.770 345 P CB 0.559 32.254 31.700 -0.008 0.000 0.836 346 G N 0.872 109.653 108.800 -0.031 0.000 2.176 346 G HA2 -0.194 3.767 3.960 0.002 0.000 0.232 346 G HA3 -0.194 3.767 3.960 0.002 0.000 0.232 346 G C 0.182 175.056 174.900 -0.044 0.000 0.986 346 G CA -0.115 44.965 45.100 -0.033 0.000 0.643 346 G HN 0.595 nan 8.290 nan 0.000 0.522 347 T N 1.586 116.110 114.554 -0.050 0.000 2.779 347 T HA 0.580 4.932 4.350 0.002 0.000 0.296 347 T C 0.348 175.021 174.700 -0.046 0.000 0.938 347 T CA 0.858 62.924 62.100 -0.057 0.000 1.119 347 T CB 1.511 70.344 68.868 -0.059 0.000 0.891 347 T HN 1.426 nan 8.240 nan 0.000 0.526 348 A N 4.142 126.933 122.820 -0.049 0.000 2.340 348 A HA 0.666 4.987 4.320 0.002 0.000 0.297 348 A C -0.706 176.847 177.584 -0.052 0.000 1.195 348 A CA -0.731 51.279 52.037 -0.044 0.000 0.769 348 A CB 0.572 19.548 19.000 -0.039 0.000 1.163 348 A HN 0.759 nan 8.150 nan 0.000 0.472 349 L N 3.487 124.681 121.223 -0.050 0.000 2.298 349 L HA 0.727 5.069 4.340 0.002 0.000 0.284 349 L C 0.711 177.544 176.870 -0.061 0.000 1.013 349 L CA 0.154 54.958 54.840 -0.059 0.000 0.824 349 L CB 1.261 43.288 42.059 -0.053 0.000 1.221 349 L HN 0.740 nan 8.230 nan 0.000 0.418 350 G N 3.472 112.226 108.800 -0.077 0.000 2.699 350 G HA2 0.395 4.357 3.960 0.002 0.000 0.246 350 G HA3 0.395 4.357 3.960 0.002 0.000 0.246 350 G C -0.062 174.789 174.900 -0.083 0.000 1.219 350 G CA -0.202 44.850 45.100 -0.081 0.000 0.866 350 G HN 1.134 nan 8.290 nan 0.000 0.572 351 A N 0.353 123.131 122.820 -0.069 0.000 2.587 351 A HA 0.289 4.610 4.320 0.002 0.000 0.235 351 A C 1.018 178.554 177.584 -0.080 0.000 1.044 351 A CA 0.972 52.977 52.037 -0.055 0.000 0.754 351 A CB -0.122 18.859 19.000 -0.031 0.000 0.968 351 A HN 1.036 nan 8.150 nan 0.000 0.509 352 D N 0.202 120.572 120.400 -0.051 0.000 2.983 352 D HA -0.176 4.465 4.640 0.002 0.000 0.225 352 D C 0.639 176.889 176.300 -0.084 0.000 1.174 352 D CA 1.423 55.395 54.000 -0.046 0.000 0.831 352 D CB -1.839 38.955 40.800 -0.009 0.000 1.104 352 D HN 1.051 nan 8.370 nan 0.000 0.421 353 G N 0.381 109.123 108.800 -0.097 0.000 2.569 353 G HA2 0.329 4.290 3.960 0.002 0.000 0.249 353 G HA3 0.329 4.290 3.960 0.002 0.000 0.249 353 G C -0.126 174.735 174.900 -0.065 0.000 1.216 353 G CA -0.346 44.694 45.100 -0.100 0.000 0.845 353 G HN 0.077 nan 8.290 nan 0.000 0.568 354 K N 1.048 121.411 120.400 -0.061 0.000 2.376 354 K HA 0.473 4.795 4.320 0.002 0.000 0.257 354 K C -1.045 175.528 176.600 -0.045 0.000 0.939 354 K CA -0.604 55.656 56.287 -0.044 0.000 0.809 354 K CB 1.256 33.735 32.500 -0.034 0.000 1.121 354 K HN 0.335 nan 8.250 nan 0.000 0.425 355 L N 3.703 124.904 121.223 -0.036 0.000 2.316 355 L HA 0.424 4.766 4.340 0.002 0.000 0.280 355 L C 0.643 177.498 176.870 -0.025 0.000 1.006 355 L CA -0.854 53.969 54.840 -0.029 0.000 0.836 355 L CB 1.710 43.758 42.059 -0.019 0.000 1.221 355 L HN 0.774 nan 8.230 nan 0.000 0.418 356 G N 1.686 110.472 108.800 -0.023 0.000 2.525 356 G HA2 0.609 4.570 3.960 0.002 0.000 0.287 356 G HA3 0.609 4.570 3.960 0.002 0.000 0.287 356 G C -0.068 174.801 174.900 -0.053 0.000 1.350 356 G CA -0.376 44.709 45.100 -0.025 0.000 1.039 356 G HN 0.696 nan 8.290 nan 0.000 0.513 357 A N -1.419 121.315 122.820 -0.143 0.000 2.531 357 A HA 0.458 4.780 4.320 0.002 0.000 0.236 357 A C 0.021 177.380 177.584 -0.376 0.000 1.062 357 A CA 0.124 51.871 52.037 -0.483 0.000 0.760 357 A CB -0.700 17.770 19.000 -0.883 0.000 0.995 357 A HN 1.359 nan 8.150 nan 0.000 0.501 358 F N -0.916 119.172 119.950 0.231 0.000 3.074 358 F HA -0.145 4.383 4.527 0.002 0.000 0.287 358 F C -0.020 175.879 175.800 0.164 0.000 0.932 358 F CA 0.246 58.348 58.000 0.169 0.000 0.995 358 F CB -2.530 36.535 39.000 0.109 0.000 0.966 358 F HN 0.264 nan 8.300 nan 0.000 0.721 359 V N 0.268 120.315 119.914 0.221 0.000 2.448 359 V HA 0.506 4.628 4.120 0.002 0.000 0.295 359 V C 0.118 176.333 176.094 0.203 0.000 1.025 359 V CA -0.971 61.434 62.300 0.176 0.000 0.859 359 V CB 2.183 34.058 31.823 0.088 0.000 0.988 359 V HN 0.300 nan 8.190 nan 0.000 0.431 360 E N 4.092 124.425 120.200 0.222 0.000 2.176 360 E HA 0.646 4.998 4.350 0.002 0.000 0.267 360 E C -1.783 174.866 176.600 0.083 0.000 0.893 360 E CA -0.477 56.054 56.400 0.219 0.000 0.761 360 E CB 2.072 31.986 29.700 0.356 0.000 1.133 360 E HN 0.445 nan 8.360 nan 0.000 0.409 361 V N 5.102 124.994 119.914 -0.036 0.000 2.448 361 V HA 0.374 4.495 4.120 0.002 0.000 0.295 361 V C -0.375 175.630 176.094 -0.148 0.000 1.025 361 V CA -0.702 61.517 62.300 -0.134 0.000 0.859 361 V CB 1.651 33.411 31.823 -0.106 0.000 0.988 361 V HN 0.624 nan 8.190 nan 0.000 0.431 362 K N 4.234 124.535 120.400 -0.166 0.000 2.413 362 K HA 0.396 4.718 4.320 0.002 0.000 0.257 362 K C 0.275 176.817 176.600 -0.098 0.000 0.946 362 K CA -0.571 55.663 56.287 -0.089 0.000 0.823 362 K CB 0.686 33.219 32.500 0.054 0.000 1.109 362 K HN 0.667 nan 8.250 nan 0.000 0.427 363 N N 1.815 120.472 118.700 -0.071 0.000 2.725 363 N HA -0.180 4.562 4.740 0.002 0.000 0.251 363 N C -1.907 173.562 175.510 -0.069 0.000 1.031 363 N CA 1.097 54.115 53.050 -0.054 0.000 0.720 363 N CB -0.731 37.737 38.487 -0.030 0.000 0.930 363 N HN 0.484 nan 8.380 nan 0.000 0.543 364 S N -0.274 115.376 115.700 -0.083 0.000 2.526 364 S HA 0.515 4.986 4.470 0.002 0.000 0.293 364 S C -0.427 174.130 174.600 -0.072 0.000 1.092 364 S CA -0.606 57.541 58.200 -0.089 0.000 0.980 364 S CB 1.876 65.000 63.200 -0.127 0.000 1.048 364 S HN 0.212 nan 8.310 nan 0.000 0.483 365 T N 2.892 117.408 114.554 -0.064 0.000 2.733 365 T HA 0.486 4.837 4.350 0.002 0.000 0.294 365 T C -0.338 174.322 174.700 -0.066 0.000 0.956 365 T CA -0.084 61.981 62.100 -0.058 0.000 0.987 365 T CB -0.166 68.674 68.868 -0.046 0.000 0.920 365 T HN 0.380 nan 8.240 nan 0.000 0.470 366 I N 3.403 123.930 120.570 -0.071 0.000 2.354 366 I HA 0.378 4.550 4.170 0.002 0.000 0.286 366 I C 1.176 177.238 176.117 -0.091 0.000 1.007 366 I CA -0.613 60.639 61.300 -0.081 0.000 1.167 366 I CB 1.288 39.238 38.000 -0.084 0.000 1.320 366 I HN 0.648 nan 8.210 nan 0.000 0.458 367 G N 3.935 112.677 108.800 -0.097 0.000 2.664 367 G HA2 0.138 4.099 3.960 0.002 0.000 0.242 367 G HA3 0.138 4.099 3.960 0.002 0.000 0.242 367 G C 0.102 174.883 174.900 -0.198 0.000 1.225 367 G CA -0.327 44.703 45.100 -0.118 0.000 0.849 367 G HN 0.513 nan 8.290 nan 0.000 0.581 368 T N 0.427 114.840 114.554 -0.235 0.000 2.867 368 T HA 0.294 4.645 4.350 0.002 0.000 0.290 368 T C 1.686 175.900 174.700 -0.810 0.000 1.025 368 T CA 1.594 63.461 62.100 -0.390 0.000 1.146 368 T CB 0.311 69.005 68.868 -0.289 0.000 1.024 368 T HN 1.864 nan 8.240 nan 0.000 0.519 369 G N 3.270 111.662 108.800 -0.680 0.000 2.180 369 G HA2 -0.293 3.668 3.960 0.002 0.000 0.263 369 G HA3 -0.293 3.668 3.960 0.002 0.000 0.263 369 G C 0.336 175.028 174.900 -0.347 0.000 0.989 369 G CA 0.444 45.155 45.100 -0.648 0.000 0.692 369 G HN 0.863 nan 8.290 nan 0.000 0.526 370 T N 1.089 115.481 114.554 -0.270 0.000 2.832 370 T HA 0.467 4.819 4.350 0.002 0.000 0.296 370 T C 0.506 175.148 174.700 -0.096 0.000 0.968 370 T CA 0.101 62.115 62.100 -0.143 0.000 1.107 370 T CB 1.054 69.846 68.868 -0.126 0.000 0.916 370 T HN 0.353 nan 8.240 nan 0.000 0.517 371 K N 2.087 122.449 120.400 -0.063 0.000 2.159 371 K HA 0.591 4.912 4.320 0.002 0.000 0.266 371 K C -0.968 175.593 176.600 -0.066 0.000 0.975 371 K CA -0.768 55.486 56.287 -0.055 0.000 0.865 371 K CB 1.722 34.200 32.500 -0.037 0.000 1.087 371 K HN 0.254 nan 8.250 nan 0.000 0.446 372 V N 5.019 124.890 119.914 -0.071 0.000 2.327 372 V HA 0.140 4.262 4.120 0.002 0.000 0.272 372 V C -1.998 174.031 176.094 -0.107 0.000 1.019 372 V CA -1.426 60.823 62.300 -0.086 0.000 0.814 372 V CB 1.109 32.892 31.823 -0.067 0.000 1.040 372 V HN 0.665 nan 8.190 nan 0.000 0.440 373 P HA -0.024 nan 4.420 nan 0.000 0.217 373 P C 0.163 177.379 177.300 -0.140 0.000 1.151 373 P CA 1.256 64.230 63.100 -0.210 0.000 0.828 373 P CB 0.147 31.662 31.700 -0.308 0.000 0.788 374 H N -4.721 114.373 119.070 0.040 0.000 2.984 374 H HA 0.173 4.730 4.556 0.002 0.000 0.298 374 H C -0.607 174.799 175.328 0.129 0.000 1.378 374 H CA -1.167 54.924 56.048 0.072 0.000 1.241 374 H CB -0.069 29.747 29.762 0.089 0.000 1.894 374 H HN -0.249 nan 8.280 nan 0.000 0.511 375 L N 0.441 121.891 121.223 0.378 0.000 3.795 375 L HA -0.193 4.148 4.340 0.002 0.000 0.489 375 L C -0.882 176.114 176.870 0.210 0.000 1.259 375 L CA 1.358 56.395 54.840 0.328 0.000 0.765 375 L CB -1.716 40.544 42.059 0.334 0.000 1.519 375 L HN 0.892 nan 8.230 nan 0.000 0.842 376 T N -1.287 113.374 114.554 0.178 0.000 2.982 376 T HA 0.421 4.772 4.350 0.002 0.000 0.321 376 T C -1.172 173.633 174.700 0.175 0.000 1.229 376 T CA -0.691 61.490 62.100 0.135 0.000 1.044 376 T CB 1.803 70.703 68.868 0.053 0.000 1.184 376 T HN 0.093 nan 8.240 nan 0.000 0.477 377 Y N 2.789 123.117 120.300 0.047 0.000 2.328 377 Y HA 0.637 5.188 4.550 0.002 0.000 0.337 377 Y C -1.093 174.813 175.900 0.011 0.000 1.008 377 Y CA -1.027 57.092 58.100 0.033 0.000 1.129 377 Y CB 0.842 39.323 38.460 0.034 0.000 1.185 377 Y HN 0.415 nan 8.280 nan 0.000 0.476 378 V N 6.548 126.090 119.914 -0.620 0.000 2.349 378 V HA 0.638 4.759 4.120 0.002 0.000 0.284 378 V C 0.146 175.755 176.094 -0.809 0.000 1.014 378 V CA -0.435 61.519 62.300 -0.577 0.000 0.826 378 V CB 1.111 32.771 31.823 -0.271 0.000 1.009 378 V HN 1.008 nan 8.190 nan 0.000 0.431 379 G N 1.809 110.097 108.800 -0.853 0.000 2.530 379 G HA2 0.591 4.552 3.960 0.002 0.000 0.316 379 G HA3 0.591 4.552 3.960 0.002 0.000 0.316 379 G C -0.376 174.406 174.900 -0.198 0.000 1.298 379 G CA -0.415 44.358 45.100 -0.545 0.000 0.948 379 G HN 0.639 nan 8.290 nan 0.000 0.486 380 D N -0.938 119.394 120.400 -0.113 0.000 2.708 380 D HA -0.147 4.494 4.640 0.002 0.000 0.236 380 D C 0.583 176.847 176.300 -0.061 0.000 1.146 380 D CA 1.588 55.554 54.000 -0.056 0.000 0.662 380 D CB -1.040 39.752 40.800 -0.013 0.000 1.059 380 D HN 0.907 nan 8.370 nan 0.000 0.428 381 A N 0.166 122.935 122.820 -0.084 0.000 2.423 381 A HA 0.614 4.936 4.320 0.002 0.000 0.304 381 A C -0.651 176.895 177.584 -0.064 0.000 1.104 381 A CA -0.708 51.285 52.037 -0.073 0.000 0.757 381 A CB 1.875 20.817 19.000 -0.097 0.000 1.313 381 A HN -0.027 nan 8.150 nan 0.000 0.423 382 D N 1.186 121.556 120.400 -0.049 0.000 2.308 382 D HA 0.534 5.175 4.640 0.002 0.000 0.242 382 D C -0.993 175.281 176.300 -0.044 0.000 1.059 382 D CA 0.273 54.246 54.000 -0.045 0.000 0.830 382 D CB 1.755 42.535 40.800 -0.033 0.000 1.161 382 D HN 0.394 nan 8.370 nan 0.000 0.494 383 I N 1.259 121.799 120.570 -0.050 0.000 2.433 383 I HA 0.305 4.477 4.170 0.002 0.000 0.292 383 I C 1.209 177.300 176.117 -0.043 0.000 1.001 383 I CA -0.695 60.577 61.300 -0.047 0.000 1.119 383 I CB 2.047 40.012 38.000 -0.058 0.000 1.289 383 I HN 0.237 nan 8.210 nan 0.000 0.438 384 G N 4.162 112.944 108.800 -0.029 0.000 2.716 384 G HA2 0.138 4.099 3.960 0.002 0.000 0.251 384 G HA3 0.138 4.099 3.960 0.002 0.000 0.251 384 G C -0.134 174.746 174.900 -0.033 0.000 1.224 384 G CA -0.396 44.693 45.100 -0.018 0.000 0.891 384 G HN 0.658 nan 8.290 nan 0.000 0.561 385 E N -1.035 119.155 120.200 -0.016 0.000 2.408 385 E HA 0.085 4.437 4.350 0.002 0.000 0.259 385 E C -0.421 176.187 176.600 0.012 0.000 1.110 385 E CA -0.060 56.303 56.400 -0.061 0.000 0.929 385 E CB 0.298 30.036 29.700 0.063 0.000 0.971 385 E HN 0.435 nan 8.360 nan 0.000 0.438 386 Y N -0.577 119.714 120.300 -0.014 0.000 3.220 386 Y HA -0.315 4.236 4.550 0.002 0.000 0.214 386 Y C 0.456 176.348 175.900 -0.014 0.000 1.166 386 Y CA 0.551 58.643 58.100 -0.013 0.000 1.264 386 Y CB -2.212 36.242 38.460 -0.010 0.000 1.324 386 Y HN 0.305 nan 8.280 nan 0.000 0.586 387 S N -1.404 114.319 115.700 0.037 0.000 2.745 387 S HA 0.650 5.121 4.470 0.002 0.000 0.292 387 S C -0.160 174.440 174.600 0.001 0.000 1.127 387 S CA -1.072 57.142 58.200 0.024 0.000 1.007 387 S CB 2.265 65.468 63.200 0.006 0.000 1.165 387 S HN 0.329 nan 8.310 nan 0.000 0.544 388 N N 0.335 119.032 118.700 -0.006 0.000 2.533 388 N HA 0.397 5.138 4.740 0.002 0.000 0.289 388 N C -1.578 173.915 175.510 -0.029 0.000 1.103 388 N CA -0.312 52.728 53.050 -0.016 0.000 0.877 388 N CB 0.973 39.459 38.487 -0.002 0.000 1.419 388 N HN 0.518 nan 8.380 nan 0.000 0.517 389 I N 0.000 120.542 120.570 -0.047 0.000 2.984 389 I HA 0.000 4.171 4.170 0.002 0.000 0.288 389 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 389 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494