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 1woi_1_C DATA FIRST_RESID 3 DATA SEQUENCE GPAHLPYGGI PTFARAPLVQ PDGDWQADVA ALGVPFDIAL GFRPGARFAP DATA SEQUENCE RALREASLRS VPPFTGLDGK TRLQGVTFAD AGDVILPSLE PQLAHDRITE DATA SEQUENCE AARQVRGRCR VPVFLGGDHS VSYPLLRAFA DVPDLHVVQL DAHLDFTDTR DATA SEQUENCE NDTKWSNSSP FRRACEALPN LVHITTVGLR GLRFDPEAVA AARARGHTII DATA SEQUENCE PMDDVTADLA GVLAQLPRGQ NVYFSVDVDG FDPAVIPGTS SPEPDGLTYA DATA SEQUENCE QGMKILAAAA ANNTVVGLDL VELAPNLDPT GRSELLMARL VMETLCEVFD DATA SEQUENCE HVL 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.980 3.960 0.033 0.000 0.244 3 G C 0.000 174.855 174.900 -0.076 0.000 0.946 3 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 4 P HA 0.682 nan 4.420 nan 0.000 0.275 4 P C -0.551 176.661 177.300 -0.147 0.000 1.228 4 P CA 0.039 63.073 63.100 -0.109 0.000 0.786 4 P CB 1.472 33.103 31.700 -0.115 0.000 0.927 5 A N 2.071 124.810 122.820 -0.135 0.000 2.325 5 A HA 0.421 4.761 4.320 0.033 0.000 0.333 5 A C 0.089 177.585 177.584 -0.148 0.000 1.155 5 A CA -0.690 51.264 52.037 -0.138 0.000 0.814 5 A CB 0.489 19.431 19.000 -0.096 0.000 1.206 5 A HN 0.711 nan 8.150 nan 0.000 0.482 6 H N 1.097 120.091 119.070 -0.127 0.000 2.771 6 H HA 0.168 4.744 4.556 0.034 0.000 0.364 6 H C 0.185 175.382 175.328 -0.219 0.000 1.133 6 H CA 0.313 56.259 56.048 -0.170 0.000 1.423 6 H CB 0.643 30.308 29.762 -0.162 0.000 1.425 6 H HN 0.370 nan 8.280 nan 0.000 0.606 7 L N 3.324 124.442 121.223 -0.175 0.000 2.454 7 L HA 0.121 4.481 4.340 0.033 0.000 0.256 7 L C -0.984 175.661 176.870 -0.375 0.000 1.136 7 L CA -1.669 52.959 54.840 -0.353 0.000 0.804 7 L CB 0.140 41.760 42.059 -0.732 0.000 1.181 7 L HN 0.427 nan 8.230 nan 0.000 0.469 8 P HA -0.178 nan 4.420 nan 0.000 0.216 8 P C 0.975 178.206 177.300 -0.114 0.000 1.150 8 P CA 1.612 64.639 63.100 -0.122 0.000 0.843 8 P CB -0.017 31.685 31.700 0.003 0.000 0.787 9 Y N -2.194 118.082 120.300 -0.039 0.000 2.502 9 Y HA 0.466 5.036 4.550 0.033 0.000 0.295 9 Y C 0.932 176.786 175.900 -0.076 0.000 1.193 9 Y CA -0.750 57.320 58.100 -0.049 0.000 1.295 9 Y CB -0.910 37.531 38.460 -0.032 0.000 1.059 9 Y HN -0.254 nan 8.280 nan 0.000 0.514 10 G N -0.416 108.162 108.800 -0.371 0.000 2.454 10 G HA2 0.569 4.549 3.960 0.033 0.000 0.329 10 G HA3 0.569 4.549 3.960 0.033 0.000 0.329 10 G C -0.120 174.387 174.900 -0.654 0.000 1.177 10 G CA -0.386 44.480 45.100 -0.390 0.000 0.951 10 G HN 0.818 nan 8.290 nan 0.000 0.485 11 G N -0.514 107.848 108.800 -0.730 0.000 2.795 11 G HA2 0.005 3.985 3.960 0.033 0.000 0.664 11 G HA3 0.005 3.985 3.960 0.033 0.000 0.664 11 G C -0.344 174.396 174.900 -0.267 0.000 1.381 11 G CA -0.586 44.132 45.100 -0.638 0.000 0.853 11 G HN 0.801 nan 8.290 nan 0.000 0.545 12 I N 2.134 122.606 120.570 -0.163 0.000 2.496 12 I HA 0.258 4.448 4.170 0.033 0.000 0.285 12 I C -1.293 174.778 176.117 -0.077 0.000 1.080 12 I CA -2.061 59.188 61.300 -0.085 0.000 1.404 12 I CB 0.709 38.681 38.000 -0.047 0.000 1.403 12 I HN 0.356 nan 8.210 nan 0.000 0.539 13 P HA 0.156 nan 4.420 nan 0.000 0.274 13 P C -0.418 176.886 177.300 0.006 0.000 1.470 13 P CA -0.160 62.921 63.100 -0.031 0.000 1.001 13 P CB -0.019 31.673 31.700 -0.012 0.000 1.332 14 T N 0.080 114.634 114.554 -0.001 0.000 2.940 14 T HA 0.428 4.798 4.350 0.033 0.000 0.288 14 T C -0.160 174.582 174.700 0.069 0.000 1.033 14 T CA -0.933 61.194 62.100 0.044 0.000 1.033 14 T CB 0.927 69.805 68.868 0.018 0.000 1.079 14 T HN 0.056 nan 8.240 nan 0.000 0.496 15 F N 2.571 122.520 119.950 -0.001 0.000 2.590 15 F HA 0.345 4.892 4.527 0.034 0.000 0.389 15 F C 1.414 177.203 175.800 -0.018 0.000 1.049 15 F CA 0.480 58.489 58.000 0.016 0.000 1.199 15 F CB -0.608 38.428 39.000 0.059 0.000 1.058 15 F HN 1.167 nan 8.300 nan 0.000 0.556 16 A N 4.758 127.181 122.820 -0.661 0.000 2.816 16 A HA -0.327 4.013 4.320 0.033 0.000 0.270 16 A C 1.347 178.732 177.584 -0.332 0.000 1.413 16 A CA 1.346 53.040 52.037 -0.572 0.000 0.866 16 A CB -2.091 16.466 19.000 -0.738 0.000 1.032 16 A HN 1.009 nan 8.150 nan 0.000 0.642 17 R N -4.216 116.162 120.500 -0.203 0.000 3.758 17 R HA -0.231 4.129 4.340 0.033 0.000 0.299 17 R C 0.561 176.808 176.300 -0.089 0.000 1.182 17 R CA 0.943 56.966 56.100 -0.128 0.000 0.809 17 R CB -2.480 27.738 30.300 -0.137 0.000 1.249 17 R HN 2.057 nan 8.270 nan 0.000 0.497 18 A N 1.615 124.406 122.820 -0.049 0.000 2.332 18 A HA 0.507 4.847 4.320 0.033 0.000 0.258 18 A C -1.692 175.888 177.584 -0.007 0.000 1.087 18 A CA -1.011 51.030 52.037 0.008 0.000 0.802 18 A CB 0.106 19.179 19.000 0.122 0.000 1.042 18 A HN 0.046 nan 8.150 nan 0.000 0.489 19 P HA 0.190 nan 4.420 nan 0.000 0.271 19 P C -0.752 176.500 177.300 -0.080 0.000 1.218 19 P CA -0.231 62.846 63.100 -0.038 0.000 0.780 19 P CB 0.601 32.285 31.700 -0.028 0.000 0.901 20 L N 4.623 125.803 121.223 -0.072 0.000 2.305 20 L HA 0.343 4.703 4.340 0.033 0.000 0.281 20 L C -0.108 176.676 176.870 -0.145 0.000 1.085 20 L CA -0.210 54.572 54.840 -0.096 0.000 0.813 20 L CB 0.663 42.693 42.059 -0.049 0.000 1.157 20 L HN 0.314 nan 8.230 nan 0.000 0.436 21 V N 2.084 121.851 119.914 -0.246 0.000 3.158 21 V HA 0.661 4.801 4.120 0.033 0.000 0.311 21 V C -0.738 175.253 176.094 -0.171 0.000 1.181 21 V CA -0.977 61.142 62.300 -0.301 0.000 1.054 21 V CB 1.930 33.241 31.823 -0.854 0.000 1.085 21 V HN 0.709 nan 8.190 nan 0.000 0.446 22 Q N 1.009 120.803 119.800 -0.010 0.000 2.230 22 Q HA 0.443 4.803 4.340 0.033 0.000 0.253 22 Q C -2.058 174.103 176.000 0.268 0.000 0.919 22 Q CA -2.032 53.833 55.803 0.103 0.000 0.908 22 Q CB 1.872 30.685 28.738 0.126 0.000 1.245 22 Q HN 0.543 nan 8.270 nan 0.000 0.437 23 P HA -0.188 nan 4.420 nan 0.000 0.216 23 P C 0.419 177.925 177.300 0.344 0.000 1.157 23 P CA 1.590 64.881 63.100 0.319 0.000 0.880 23 P CB 0.260 32.071 31.700 0.185 0.000 0.791 24 D N -1.383 119.145 120.400 0.213 0.000 2.491 24 D HA 0.118 4.778 4.640 0.033 0.000 0.228 24 D C 0.840 177.216 176.300 0.127 0.000 1.183 24 D CA -0.301 53.771 54.000 0.120 0.000 0.827 24 D CB -0.678 40.161 40.800 0.064 0.000 0.989 24 D HN -0.024 nan 8.370 nan 0.000 0.494 25 G N -0.092 108.874 108.800 0.276 0.000 2.588 25 G HA2 0.171 4.151 3.960 0.033 0.000 0.281 25 G HA3 0.171 4.151 3.960 0.033 0.000 0.281 25 G C -0.443 174.560 174.900 0.171 0.000 1.236 25 G CA -0.626 44.641 45.100 0.278 0.000 0.969 25 G HN 0.122 nan 8.290 nan 0.000 0.504 26 D N 0.743 121.242 120.400 0.166 0.000 2.563 26 D HA 0.231 4.891 4.640 0.033 0.000 0.222 26 D C 0.012 176.400 176.300 0.146 0.000 1.145 26 D CA -0.563 53.476 54.000 0.064 0.000 1.001 26 D CB -0.151 40.682 40.800 0.055 0.000 1.049 26 D HN 0.397 nan 8.370 nan 0.000 0.515 27 W N 1.152 122.460 121.300 0.014 0.000 3.047 27 W HA 0.622 5.302 4.660 0.033 0.000 0.341 27 W C -1.505 175.022 176.519 0.013 0.000 1.225 27 W CA -0.949 56.405 57.345 0.016 0.000 1.150 27 W CB 0.790 30.263 29.460 0.022 0.000 1.470 27 W HN -0.049 nan 8.180 nan 0.000 0.578 28 Q N 0.919 120.852 119.800 0.222 0.000 2.320 28 Q HA 0.624 4.984 4.340 0.033 0.000 0.272 28 Q C -1.260 174.928 176.000 0.313 0.000 1.023 28 Q CA -0.441 55.395 55.803 0.055 0.000 0.855 28 Q CB 2.996 31.705 28.738 -0.047 0.000 1.367 28 Q HN 0.700 nan 8.270 nan 0.000 0.406 29 A N 1.336 124.351 122.820 0.325 0.000 2.610 29 A HA 0.433 4.773 4.320 0.033 0.000 0.291 29 A C -0.530 177.136 177.584 0.137 0.000 1.086 29 A CA -0.556 51.623 52.037 0.238 0.000 0.677 29 A CB 1.191 20.354 19.000 0.271 0.000 1.278 29 A HN 0.735 nan 8.150 nan 0.000 0.414 30 D N -0.460 119.956 120.400 0.027 0.000 2.117 30 D HA 0.030 4.690 4.640 0.033 0.000 0.198 30 D C 0.451 176.753 176.300 0.004 0.000 0.982 30 D CA 1.917 55.931 54.000 0.024 0.000 0.828 30 D CB 0.131 40.868 40.800 -0.105 0.000 0.967 30 D HN 0.252 nan 8.370 nan 0.000 0.464 31 V N 0.058 119.826 119.914 -0.243 0.000 2.656 31 V HA 0.689 4.829 4.120 0.033 0.000 0.307 31 V C -0.529 175.484 176.094 -0.135 0.000 1.051 31 V CA -0.960 61.172 62.300 -0.280 0.000 0.893 31 V CB 2.032 33.359 31.823 -0.827 0.000 0.999 31 V HN 0.122 nan 8.190 nan 0.000 0.426 32 A N 3.064 125.870 122.820 -0.023 0.000 2.398 32 A HA 0.951 5.291 4.320 0.033 0.000 0.301 32 A C -0.351 177.188 177.584 -0.075 0.000 1.041 32 A CA -0.253 51.782 52.037 -0.002 0.000 0.711 32 A CB 1.653 20.761 19.000 0.181 0.000 1.240 32 A HN 1.397 nan 8.150 nan 0.000 0.420 33 A N 1.299 124.073 122.820 -0.078 0.000 2.303 33 A HA 0.794 5.134 4.320 0.033 0.000 0.317 33 A C -0.897 176.641 177.584 -0.075 0.000 1.149 33 A CA -0.414 51.517 52.037 -0.176 0.000 0.822 33 A CB 0.873 19.708 19.000 -0.274 0.000 1.131 33 A HN 1.825 nan 8.150 nan 0.000 0.493 34 L N 1.767 122.976 121.223 -0.023 0.000 2.476 34 L HA 0.700 5.060 4.340 0.033 0.000 0.269 34 L C 0.120 177.081 176.870 0.151 0.000 0.965 34 L CA 0.119 55.034 54.840 0.124 0.000 0.845 34 L CB 1.774 44.016 42.059 0.306 0.000 1.259 34 L HN 0.834 nan 8.230 nan 0.000 0.403 35 G N 3.350 112.213 108.800 0.105 0.000 2.400 35 G HA2 0.576 4.556 3.960 0.033 0.000 0.301 35 G HA3 0.576 4.556 3.960 0.033 0.000 0.301 35 G C -1.208 173.758 174.900 0.109 0.000 1.154 35 G CA -0.465 44.696 45.100 0.102 0.000 0.852 35 G HN 0.527 nan 8.290 nan 0.000 0.511 36 V N 3.508 123.488 119.914 0.109 0.000 2.383 36 V HA 0.251 4.391 4.120 0.033 0.000 0.264 36 V C -2.038 174.130 176.094 0.124 0.000 1.001 36 V CA -1.211 61.149 62.300 0.100 0.000 0.828 36 V CB 1.740 33.606 31.823 0.072 0.000 1.069 36 V HN 0.720 nan 8.190 nan 0.000 0.451 37 P HA 0.121 nan 4.420 nan 0.000 0.231 37 P C -0.640 176.710 177.300 0.085 0.000 1.756 37 P CA 0.152 63.289 63.100 0.063 0.000 0.990 37 P CB -0.282 31.434 31.700 0.026 0.000 1.973 38 F N 3.302 123.231 119.950 -0.035 0.000 2.427 38 F HA 0.323 4.869 4.527 0.031 0.000 0.348 38 F C 0.053 175.837 175.800 -0.027 0.000 1.125 38 F CA -0.612 57.369 58.000 -0.031 0.000 0.989 38 F CB 1.642 40.643 39.000 0.001 0.000 1.165 38 F HN -0.060 nan 8.300 nan 0.000 0.442 39 D N 4.512 124.689 120.400 -0.372 0.000 2.594 39 D HA 0.019 4.679 4.640 0.033 0.000 0.256 39 D C 0.899 177.011 176.300 -0.313 0.000 1.393 39 D CA 0.094 53.961 54.000 -0.220 0.000 0.797 39 D CB -0.979 39.731 40.800 -0.150 0.000 1.110 39 D HN 0.539 nan 8.370 nan 0.000 0.495 40 I N -3.231 116.957 120.570 -0.637 0.000 3.564 40 I HA 0.407 4.597 4.170 0.033 0.000 0.294 40 I C 1.557 177.576 176.117 -0.163 0.000 1.289 40 I CA 0.203 61.265 61.300 -0.396 0.000 1.325 40 I CB 0.152 37.877 38.000 -0.458 0.000 1.039 40 I HN 0.031 nan 8.210 nan 0.000 0.474 41 A N 1.620 124.424 122.820 -0.026 0.000 2.195 41 A HA 0.352 4.692 4.320 0.033 0.000 0.210 41 A C 1.080 178.736 177.584 0.121 0.000 1.165 41 A CA -0.137 52.007 52.037 0.178 0.000 0.806 41 A CB -0.390 18.864 19.000 0.423 0.000 0.847 41 A HN 0.507 nan 8.150 nan 0.000 0.482 42 L N -3.302 117.966 121.223 0.076 0.000 2.436 42 L HA 0.700 5.060 4.340 0.033 0.000 0.265 42 L C 0.992 177.904 176.870 0.070 0.000 1.168 42 L CA 0.523 55.408 54.840 0.075 0.000 0.815 42 L CB 0.176 42.276 42.059 0.069 0.000 1.109 42 L HN -0.029 nan 8.230 nan 0.000 0.462 43 G N -0.224 108.625 108.800 0.082 0.000 3.189 43 G HA2 0.154 4.134 3.960 0.033 0.000 0.225 43 G HA3 0.154 4.134 3.960 0.033 0.000 0.225 43 G C 0.383 175.396 174.900 0.190 0.000 1.159 43 G CA 0.173 45.328 45.100 0.091 0.000 0.763 43 G HN 0.705 nan 8.290 nan 0.000 0.549 44 F N -0.292 119.653 119.950 -0.008 0.000 1.981 44 F HA 0.484 5.034 4.527 0.038 0.000 0.215 44 F C 0.022 175.825 175.800 0.005 0.000 1.260 44 F CA -0.988 57.011 58.000 -0.001 0.000 1.284 44 F CB 0.682 39.683 39.000 0.001 0.000 1.898 44 F HN -0.266 nan 8.300 nan 0.000 0.175 45 R N 1.958 122.268 120.500 -0.316 0.000 2.215 45 R HA 0.344 4.704 4.340 0.033 0.000 0.336 45 R C -2.648 173.563 176.300 -0.147 0.000 0.996 45 R CA -1.757 54.104 56.100 -0.399 0.000 0.847 45 R CB 1.027 30.947 30.300 -0.634 0.000 1.127 45 R HN 0.063 nan 8.270 nan 0.000 0.465 46 P HA 0.173 nan 4.420 nan 0.000 0.272 46 P C 0.604 177.885 177.300 -0.032 0.000 1.240 46 P CA 0.039 63.100 63.100 -0.066 0.000 0.791 46 P CB 0.879 32.537 31.700 -0.069 0.000 0.978 47 G N -0.701 108.075 108.800 -0.041 0.000 3.302 47 G HA2 -0.081 3.899 3.960 0.033 0.000 0.216 47 G HA3 -0.081 3.899 3.960 0.033 0.000 0.216 47 G C 1.108 176.018 174.900 0.017 0.000 1.008 47 G CA 0.397 45.534 45.100 0.061 0.000 0.852 47 G HN 0.596 nan 8.290 nan 0.000 0.485 48 A N 1.609 124.417 122.820 -0.020 0.000 2.186 48 A HA 0.041 4.381 4.320 0.033 0.000 0.219 48 A C 2.221 179.770 177.584 -0.059 0.000 1.159 48 A CA 2.073 54.112 52.037 0.003 0.000 0.680 48 A CB -0.585 18.432 19.000 0.028 0.000 0.787 48 A HN 0.718 nan 8.150 nan 0.000 0.467 49 R N -1.539 118.816 120.500 -0.241 0.000 2.189 49 R HA -0.067 4.293 4.340 0.033 0.000 0.223 49 R C 0.684 176.802 176.300 -0.303 0.000 1.092 49 R CA 1.445 57.345 56.100 -0.333 0.000 0.989 49 R CB -0.587 29.377 30.300 -0.560 0.000 0.876 49 R HN 0.438 nan 8.270 nan 0.000 0.457 50 F N 1.092 121.059 119.950 0.028 0.000 2.765 50 F HA 0.384 4.931 4.527 0.034 0.000 0.302 50 F C 2.387 178.213 175.800 0.042 0.000 1.111 50 F CA -0.196 57.822 58.000 0.030 0.000 1.359 50 F CB -0.014 38.997 39.000 0.018 0.000 1.097 50 F HN 0.087 nan 8.300 nan 0.000 0.577 51 A N 1.124 124.047 122.820 0.171 0.000 1.877 51 A HA -0.094 4.246 4.320 0.033 0.000 0.216 51 A C -0.084 177.581 177.584 0.133 0.000 1.186 51 A CA 1.477 53.598 52.037 0.140 0.000 0.620 51 A CB -1.829 17.234 19.000 0.105 0.000 0.822 51 A HN 0.193 nan 8.150 nan 0.000 0.443 52 P HA -0.194 nan 4.420 nan 0.000 0.215 52 P C 1.762 179.143 177.300 0.136 0.000 1.157 52 P CA 1.670 64.840 63.100 0.116 0.000 0.874 52 P CB -0.117 31.643 31.700 0.099 0.000 0.790 53 R N -0.304 120.280 120.500 0.141 0.000 2.081 53 R HA -0.086 4.274 4.340 0.033 0.000 0.235 53 R C 2.129 178.500 176.300 0.119 0.000 1.131 53 R CA 1.653 57.831 56.100 0.130 0.000 0.960 53 R CB -0.877 29.508 30.300 0.140 0.000 0.856 53 R HN 0.060 nan 8.270 nan 0.000 0.436 54 A N 0.816 123.712 122.820 0.127 0.000 1.933 54 A HA -0.111 4.229 4.320 0.033 0.000 0.218 54 A C 2.149 179.798 177.584 0.109 0.000 1.175 54 A CA 1.138 53.236 52.037 0.101 0.000 0.628 54 A CB -0.470 18.592 19.000 0.103 0.000 0.814 54 A HN 0.346 nan 8.150 nan 0.000 0.444 55 L N -1.152 120.158 121.223 0.144 0.000 2.093 55 L HA -0.156 4.204 4.340 0.033 0.000 0.208 55 L C 2.856 179.869 176.870 0.239 0.000 1.085 55 L CA 1.220 56.177 54.840 0.194 0.000 0.755 55 L CB -0.404 41.789 42.059 0.224 0.000 0.904 55 L HN 0.343 nan 8.230 nan 0.000 0.435 56 R N 0.001 120.640 120.500 0.233 0.000 2.075 56 R HA -0.156 4.204 4.340 0.033 0.000 0.232 56 R C 2.182 178.522 176.300 0.066 0.000 1.126 56 R CA 1.453 57.680 56.100 0.211 0.000 0.963 56 R CB -0.271 30.136 30.300 0.179 0.000 0.858 56 R HN 0.452 nan 8.270 nan 0.000 0.435 57 E N 0.552 120.787 120.200 0.058 0.000 2.051 57 E HA -0.173 4.197 4.350 0.033 0.000 0.192 57 E C 2.026 178.628 176.600 0.003 0.000 0.991 57 E CA 1.235 57.646 56.400 0.018 0.000 0.799 57 E CB -0.130 29.586 29.700 0.026 0.000 0.748 57 E HN 0.349 nan 8.360 nan 0.000 0.449 58 A N 1.471 124.306 122.820 0.025 0.000 1.969 58 A HA -0.168 4.172 4.320 0.033 0.000 0.218 58 A C 2.280 179.848 177.584 -0.026 0.000 1.169 58 A CA 1.622 53.666 52.037 0.013 0.000 0.635 58 A CB -0.569 18.455 19.000 0.039 0.000 0.810 58 A HN 0.313 nan 8.150 nan 0.000 0.445 59 S N 0.014 115.674 115.700 -0.067 0.000 2.507 59 S HA -0.009 4.481 4.470 0.033 0.000 0.235 59 S C 1.592 176.068 174.600 -0.207 0.000 0.988 59 S CA 1.032 59.102 58.200 -0.218 0.000 0.944 59 S CB -0.693 62.153 63.200 -0.591 0.000 0.762 59 S HN 0.488 nan 8.310 nan 0.000 0.526 60 L N 0.344 121.484 121.223 -0.138 0.000 2.456 60 L HA 0.098 4.458 4.340 0.033 0.000 0.224 60 L C 2.591 179.404 176.870 -0.094 0.000 1.148 60 L CA 0.680 55.442 54.840 -0.129 0.000 0.825 60 L CB -0.425 41.570 42.059 -0.107 0.000 0.937 60 L HN 0.311 nan 8.230 nan 0.000 0.450 61 R N -0.824 119.639 120.500 -0.062 0.000 2.317 61 R HA 0.137 4.497 4.340 0.033 0.000 0.208 61 R C 0.393 176.701 176.300 0.013 0.000 0.914 61 R CA 0.153 56.238 56.100 -0.026 0.000 1.060 61 R CB 0.422 30.714 30.300 -0.015 0.000 1.015 61 R HN 0.106 nan 8.270 nan 0.000 0.498 62 S N 0.841 116.546 115.700 0.008 0.000 2.526 62 S HA 0.189 4.679 4.470 0.033 0.000 0.220 62 S C -0.302 174.352 174.600 0.090 0.000 1.159 62 S CA -0.431 57.878 58.200 0.181 0.000 1.196 62 S CB 1.260 64.530 63.200 0.116 0.000 1.225 62 S HN -0.126 nan 8.310 nan 0.000 0.432 63 V N 4.929 124.754 119.914 -0.148 0.000 2.488 63 V HA 0.292 4.432 4.120 0.033 0.000 0.277 63 V C -1.661 173.986 176.094 -0.746 0.000 1.046 63 V CA -1.628 60.441 62.300 -0.385 0.000 0.986 63 V CB 0.443 32.083 31.823 -0.306 0.000 0.989 63 V HN 0.370 nan 8.190 nan 0.000 0.475 64 P HA 0.346 nan 4.420 nan 0.000 0.274 64 P C -2.522 174.385 177.300 -0.656 0.000 1.246 64 P CA -1.252 61.190 63.100 -1.098 0.000 0.795 64 P CB 0.289 31.562 31.700 -0.711 0.000 1.006 65 P HA 0.369 nan 4.420 nan 0.000 0.282 65 P C -1.111 175.785 177.300 -0.673 0.000 1.287 65 P CA -0.227 62.590 63.100 -0.473 0.000 0.792 65 P CB 0.568 32.163 31.700 -0.175 0.000 1.163 66 F N -1.424 118.513 119.950 -0.022 0.000 2.518 66 F HA 0.305 4.852 4.527 0.034 0.000 0.323 66 F C 0.434 176.232 175.800 -0.002 0.000 1.129 66 F CA -0.467 57.523 58.000 -0.016 0.000 0.920 66 F CB 1.852 40.849 39.000 -0.005 0.000 1.160 66 F HN -0.031 nan 8.300 nan 0.000 0.440 67 T N 2.622 117.267 114.554 0.152 0.000 2.770 67 T HA 0.482 4.852 4.350 0.033 0.000 0.297 67 T C 0.576 175.334 174.700 0.096 0.000 0.997 67 T CA -0.682 61.475 62.100 0.094 0.000 0.949 67 T CB 1.010 69.904 68.868 0.044 0.000 0.941 67 T HN 0.817 nan 8.240 nan 0.000 0.457 68 G N 1.401 110.252 108.800 0.085 0.000 2.588 68 G HA2 0.352 4.332 3.960 0.033 0.000 0.278 68 G HA3 0.352 4.332 3.960 0.033 0.000 0.278 68 G C 1.113 176.037 174.900 0.039 0.000 1.307 68 G CA -0.602 44.534 45.100 0.060 0.000 1.016 68 G HN 0.646 nan 8.290 nan 0.000 0.503 69 L N -0.083 121.156 121.223 0.027 0.000 2.127 69 L HA -0.067 4.293 4.340 0.033 0.000 0.211 69 L C 2.252 179.134 176.870 0.020 0.000 1.089 69 L CA 2.598 57.450 54.840 0.019 0.000 0.757 69 L CB -0.562 41.505 42.059 0.013 0.000 0.899 69 L HN 0.657 nan 8.230 nan 0.000 0.434 70 D N -1.375 119.040 120.400 0.024 0.000 2.363 70 D HA 0.091 4.751 4.640 0.033 0.000 0.226 70 D C 1.663 177.977 176.300 0.023 0.000 1.020 70 D CA 0.734 54.748 54.000 0.023 0.000 0.892 70 D CB -0.470 40.345 40.800 0.026 0.000 0.900 70 D HN 0.416 nan 8.370 nan 0.000 0.531 71 G N -0.171 108.644 108.800 0.026 0.000 2.179 71 G HA2 -0.314 3.666 3.960 0.033 0.000 0.260 71 G HA3 -0.314 3.666 3.960 0.033 0.000 0.260 71 G C 0.154 175.071 174.900 0.029 0.000 0.977 71 G CA 0.271 45.385 45.100 0.024 0.000 0.641 71 G HN 0.487 nan 8.290 nan 0.000 0.533 72 K N 0.793 121.214 120.400 0.036 0.000 2.118 72 K HA 0.563 4.903 4.320 0.033 0.000 0.267 72 K C -0.218 176.416 176.600 0.056 0.000 0.991 72 K CA -0.226 56.086 56.287 0.040 0.000 0.916 72 K CB 1.250 33.774 32.500 0.040 0.000 1.041 72 K HN 0.094 nan 8.250 nan 0.000 0.455 73 T N 2.532 117.119 114.554 0.055 0.000 2.859 73 T HA 0.375 4.745 4.350 0.033 0.000 0.281 73 T C -0.172 174.583 174.700 0.091 0.000 1.005 73 T CA -0.743 61.399 62.100 0.070 0.000 1.025 73 T CB 0.992 69.884 68.868 0.041 0.000 0.977 73 T HN 0.372 nan 8.240 nan 0.000 0.458 74 R N 1.531 122.114 120.500 0.138 0.000 2.740 74 R HA 0.602 4.962 4.340 0.033 0.000 0.282 74 R C 0.017 176.424 176.300 0.178 0.000 0.969 74 R CA -0.918 55.282 56.100 0.168 0.000 0.918 74 R CB 1.330 31.752 30.300 0.204 0.000 1.175 74 R HN 0.635 nan 8.270 nan 0.000 0.464 75 L N 0.173 121.491 121.223 0.158 0.000 4.560 75 L HA -0.249 4.111 4.340 0.033 0.000 0.415 75 L C -0.141 176.750 176.870 0.036 0.000 1.123 75 L CA 0.268 55.170 54.840 0.103 0.000 0.991 75 L CB -1.214 40.953 42.059 0.181 0.000 2.127 75 L HN 0.631 nan 8.230 nan 0.000 0.765 76 Q N 0.994 120.816 119.800 0.037 0.000 2.289 76 Q HA 0.412 4.772 4.340 0.033 0.000 0.273 76 Q C 1.333 177.340 176.000 0.011 0.000 1.029 76 Q CA 1.542 57.350 55.803 0.009 0.000 0.896 76 Q CB 0.950 29.698 28.738 0.017 0.000 1.182 76 Q HN 0.366 nan 8.270 nan 0.000 0.385 77 G N 2.489 111.289 108.800 0.001 0.000 2.179 77 G HA2 -0.243 3.737 3.960 0.033 0.000 0.260 77 G HA3 -0.243 3.737 3.960 0.033 0.000 0.260 77 G C -0.182 174.720 174.900 0.005 0.000 0.977 77 G CA 0.126 45.231 45.100 0.009 0.000 0.641 77 G HN 0.641 nan 8.290 nan 0.000 0.533 78 V N 2.840 122.744 119.914 -0.015 0.000 2.455 78 V HA 0.502 4.642 4.120 0.033 0.000 0.273 78 V C 1.196 177.313 176.094 0.039 0.000 1.045 78 V CA 0.338 62.577 62.300 -0.102 0.000 0.976 78 V CB 0.813 32.441 31.823 -0.325 0.000 0.993 78 V HN 0.687 nan 8.190 nan 0.000 0.475 79 T N 2.741 117.290 114.554 -0.009 0.000 2.909 79 T HA 0.678 5.048 4.350 0.033 0.000 0.289 79 T C -0.742 173.983 174.700 0.041 0.000 1.005 79 T CA -0.331 61.830 62.100 0.102 0.000 1.084 79 T CB 0.809 69.722 68.868 0.074 0.000 0.975 79 T HN 0.193 nan 8.240 nan 0.000 0.509 80 F N 0.414 120.356 119.950 -0.013 0.000 2.577 80 F HA 0.778 5.324 4.527 0.033 0.000 0.318 80 F C 0.277 176.066 175.800 -0.018 0.000 1.065 80 F CA -0.992 57.012 58.000 0.008 0.000 0.929 80 F CB 2.245 41.252 39.000 0.011 0.000 1.237 80 F HN 1.031 nan 8.300 nan 0.000 0.468 81 A N 1.087 123.969 122.820 0.103 0.000 2.549 81 A HA 0.590 4.930 4.320 0.033 0.000 0.297 81 A C -2.043 175.469 177.584 -0.121 0.000 1.061 81 A CA -0.581 51.376 52.037 -0.132 0.000 0.690 81 A CB 1.685 20.386 19.000 -0.498 0.000 1.287 81 A HN 0.590 nan 8.150 nan 0.000 0.402 82 D N 1.935 122.243 120.400 -0.154 0.000 2.453 82 D HA 0.529 5.189 4.640 0.033 0.000 0.238 82 D C 0.541 176.731 176.300 -0.184 0.000 1.088 82 D CA 0.215 54.168 54.000 -0.077 0.000 0.854 82 D CB 1.699 42.516 40.800 0.027 0.000 1.076 82 D HN 0.573 nan 8.370 nan 0.000 0.533 83 A N 2.914 125.624 122.820 -0.183 0.000 2.291 83 A HA 0.528 4.868 4.320 0.033 0.000 0.220 83 A C 1.280 178.844 177.584 -0.032 0.000 1.262 83 A CA 0.646 52.594 52.037 -0.150 0.000 0.867 83 A CB -0.735 18.237 19.000 -0.047 0.000 0.888 83 A HN 0.895 nan 8.150 nan 0.000 0.487 84 G N -0.296 108.494 108.800 -0.017 0.000 2.562 84 G HA2 -0.172 3.808 3.960 0.033 0.000 0.250 84 G HA3 -0.172 3.808 3.960 0.033 0.000 0.250 84 G C -0.827 174.101 174.900 0.046 0.000 1.269 84 G CA 0.075 45.187 45.100 0.019 0.000 0.919 84 G HN 0.415 nan 8.290 nan 0.000 0.574 85 D N -0.615 119.816 120.400 0.053 0.000 2.350 85 D HA 0.542 5.202 4.640 0.033 0.000 0.238 85 D C 0.443 176.780 176.300 0.061 0.000 0.989 85 D CA -0.406 53.633 54.000 0.065 0.000 0.921 85 D CB 1.772 42.610 40.800 0.064 0.000 1.297 85 D HN 0.439 nan 8.370 nan 0.000 0.490 86 V N 1.631 121.583 119.914 0.064 0.000 2.585 86 V HA 0.049 4.189 4.120 0.033 0.000 0.296 86 V C 0.788 176.908 176.094 0.043 0.000 1.035 86 V CA -0.167 62.161 62.300 0.047 0.000 1.084 86 V CB 0.283 32.123 31.823 0.030 0.000 0.953 86 V HN 0.359 nan 8.190 nan 0.000 0.483 87 I N 6.561 127.151 120.570 0.033 0.000 2.389 87 I HA 0.164 4.354 4.170 0.033 0.000 0.295 87 I C 0.052 176.185 176.117 0.028 0.000 1.117 87 I CA 0.263 61.582 61.300 0.031 0.000 1.317 87 I CB -0.029 37.986 38.000 0.024 0.000 1.431 87 I HN 0.416 nan 8.210 nan 0.000 0.521 88 L N 8.645 129.894 121.223 0.042 0.000 2.357 88 L HA 0.524 4.884 4.340 0.033 0.000 0.273 88 L C -1.702 175.193 176.870 0.040 0.000 1.080 88 L CA -1.594 53.279 54.840 0.056 0.000 0.803 88 L CB 0.461 42.590 42.059 0.117 0.000 1.174 88 L HN 0.427 nan 8.230 nan 0.000 0.443 89 P HA 0.291 nan 4.420 nan 0.000 0.284 89 P C -1.004 176.307 177.300 0.019 0.000 1.292 89 P CA -0.585 62.525 63.100 0.016 0.000 0.800 89 P CB 1.196 32.897 31.700 0.001 0.000 1.188 90 S N -0.556 115.144 115.700 0.000 0.000 2.554 90 S HA 0.410 4.900 4.470 0.033 0.000 0.278 90 S C 0.676 175.267 174.600 -0.015 0.000 1.242 90 S CA -0.487 57.703 58.200 -0.017 0.000 1.051 90 S CB -0.231 62.956 63.200 -0.020 0.000 0.986 90 S HN 0.514 nan 8.310 nan 0.000 0.502 91 L N 0.893 122.098 121.223 -0.030 0.000 6.780 91 L HA -0.282 4.078 4.340 0.033 0.000 0.053 91 L C 0.076 176.950 176.870 0.007 0.000 1.778 91 L CA 0.602 55.432 54.840 -0.017 0.000 1.657 91 L CB -0.860 41.190 42.059 -0.016 0.000 2.738 91 L HN 0.653 nan 8.230 nan 0.000 1.065 92 E N -0.719 119.473 120.200 -0.015 0.000 2.183 92 E HA -0.216 4.154 4.350 0.033 0.000 0.196 92 E C -1.619 174.912 176.600 -0.115 0.000 1.364 92 E CA 0.886 57.254 56.400 -0.053 0.000 0.700 92 E CB -1.274 28.398 29.700 -0.046 0.000 1.106 92 E HN 0.535 nan 8.360 nan 0.000 0.347 93 P HA -0.272 nan 4.420 nan 0.000 0.216 93 P C 1.594 178.335 177.300 -0.931 0.000 1.153 93 P CA 1.542 64.395 63.100 -0.412 0.000 0.858 93 P CB 0.151 31.664 31.700 -0.312 0.000 0.789 94 Q N -0.439 118.937 119.800 -0.705 0.000 2.061 94 Q HA -0.186 4.174 4.340 0.033 0.000 0.204 94 Q C 2.250 178.019 176.000 -0.384 0.000 0.984 94 Q CA 1.328 56.762 55.803 -0.614 0.000 0.846 94 Q CB -0.571 27.966 28.738 -0.335 0.000 0.902 94 Q HN 0.092 nan 8.270 nan 0.000 0.421 95 L N 0.720 121.786 121.223 -0.263 0.000 2.046 95 L HA -0.062 4.298 4.340 0.033 0.000 0.208 95 L C 2.253 179.024 176.870 -0.165 0.000 1.077 95 L CA 2.229 56.972 54.840 -0.163 0.000 0.747 95 L CB -0.966 41.031 42.059 -0.104 0.000 0.896 95 L HN 0.259 nan 8.230 nan 0.000 0.432 96 A N -1.158 121.538 122.820 -0.207 0.000 1.908 96 A HA -0.271 4.069 4.320 0.033 0.000 0.218 96 A C 2.158 179.623 177.584 -0.198 0.000 1.181 96 A CA 1.963 53.894 52.037 -0.176 0.000 0.627 96 A CB -1.170 17.731 19.000 -0.165 0.000 0.818 96 A HN 0.737 nan 8.150 nan 0.000 0.445 97 H N -0.552 118.302 119.070 -0.360 0.000 2.319 97 H HA -0.141 4.434 4.556 0.033 0.000 0.299 97 H C 1.671 176.809 175.328 -0.316 0.000 1.092 97 H CA 0.945 56.751 56.048 -0.403 0.000 1.302 97 H CB -0.018 29.460 29.762 -0.473 0.000 1.373 97 H HN 0.438 nan 8.280 nan 0.000 0.497 98 D N 0.443 120.772 120.400 -0.118 0.000 2.117 98 D HA -0.111 4.549 4.640 0.033 0.000 0.197 98 D C 2.199 178.436 176.300 -0.105 0.000 0.987 98 D CA 0.915 54.844 54.000 -0.119 0.000 0.829 98 D CB -0.189 40.551 40.800 -0.100 0.000 0.961 98 D HN 0.350 nan 8.370 nan 0.000 0.460 99 R N 0.100 120.544 120.500 -0.094 0.000 2.115 99 R HA 0.015 4.375 4.340 0.033 0.000 0.230 99 R C 2.526 178.782 176.300 -0.075 0.000 1.111 99 R CA 0.506 56.565 56.100 -0.068 0.000 0.976 99 R CB -0.163 30.107 30.300 -0.049 0.000 0.870 99 R HN 0.256 nan 8.270 nan 0.000 0.445 100 I N 0.073 120.575 120.570 -0.113 0.000 2.202 100 I HA -0.238 3.952 4.170 0.033 0.000 0.242 100 I C 2.064 178.085 176.117 -0.160 0.000 1.091 100 I CA 1.350 62.566 61.300 -0.138 0.000 1.368 100 I CB -0.380 37.500 38.000 -0.201 0.000 1.058 100 I HN 0.134 nan 8.210 nan 0.000 0.410 101 T N -0.194 114.251 114.554 -0.183 0.000 2.746 101 T HA -0.212 4.158 4.350 0.033 0.000 0.267 101 T C 1.803 176.434 174.700 -0.115 0.000 1.039 101 T CA 1.621 63.613 62.100 -0.179 0.000 1.142 101 T CB -0.205 68.544 68.868 -0.200 0.000 0.866 101 T HN 0.260 nan 8.240 nan 0.000 0.444 102 E N 1.596 121.743 120.200 -0.087 0.000 2.077 102 E HA -0.018 4.352 4.350 0.033 0.000 0.193 102 E C 2.192 178.780 176.600 -0.020 0.000 0.989 102 E CA 1.427 57.796 56.400 -0.053 0.000 0.800 102 E CB -0.601 29.074 29.700 -0.042 0.000 0.746 102 E HN 0.425 nan 8.360 nan 0.000 0.452 103 A N 0.772 123.588 122.820 -0.006 0.000 1.898 103 A HA 0.017 4.357 4.320 0.033 0.000 0.216 103 A C 2.456 180.096 177.584 0.093 0.000 1.181 103 A CA 2.019 54.086 52.037 0.050 0.000 0.620 103 A CB -1.029 18.005 19.000 0.056 0.000 0.819 103 A HN 0.380 nan 8.150 nan 0.000 0.442 104 A N -0.266 122.582 122.820 0.046 0.000 1.908 104 A HA -0.181 4.159 4.320 0.033 0.000 0.218 104 A C 2.267 179.900 177.584 0.082 0.000 1.181 104 A CA 1.539 53.642 52.037 0.110 0.000 0.627 104 A CB -0.500 18.407 19.000 -0.154 0.000 0.818 104 A HN 0.524 nan 8.150 nan 0.000 0.445 105 R N -0.678 119.806 120.500 -0.026 0.000 2.080 105 R HA -0.193 4.167 4.340 0.033 0.000 0.236 105 R C 2.505 178.782 176.300 -0.038 0.000 1.137 105 R CA 2.006 58.061 56.100 -0.076 0.000 0.943 105 R CB -0.449 29.803 30.300 -0.080 0.000 0.846 105 R HN 0.721 nan 8.270 nan 0.000 0.431 106 Q N -0.125 119.677 119.800 0.004 0.000 2.124 106 Q HA -0.122 4.238 4.340 0.033 0.000 0.202 106 Q C 2.191 178.218 176.000 0.045 0.000 0.977 106 Q CA 1.448 57.257 55.803 0.011 0.000 0.850 106 Q CB -0.057 28.708 28.738 0.045 0.000 0.901 106 Q HN 0.147 nan 8.270 nan 0.000 0.429 107 V N 0.658 120.669 119.914 0.163 0.000 2.358 107 V HA -0.221 3.919 4.120 0.033 0.000 0.246 107 V C 2.309 178.494 176.094 0.152 0.000 1.047 107 V CA 1.491 63.964 62.300 0.288 0.000 1.035 107 V CB -0.491 31.549 31.823 0.362 0.000 0.658 107 V HN 0.304 nan 8.190 nan 0.000 0.452 108 R N 0.306 120.861 120.500 0.092 0.000 2.091 108 R HA -0.146 4.214 4.340 0.033 0.000 0.238 108 R C 2.300 178.563 176.300 -0.062 0.000 1.136 108 R CA 1.703 57.805 56.100 0.003 0.000 0.959 108 R CB -0.893 29.319 30.300 -0.147 0.000 0.856 108 R HN 0.575 nan 8.270 nan 0.000 0.437 109 G N -0.173 108.567 108.800 -0.099 0.000 2.559 109 G HA2 -0.189 3.791 3.960 0.033 0.000 0.216 109 G HA3 -0.189 3.791 3.960 0.033 0.000 0.216 109 G C 1.331 176.112 174.900 -0.198 0.000 1.126 109 G CA 0.063 45.084 45.100 -0.132 0.000 0.778 109 G HN 0.306 nan 8.290 nan 0.000 0.543 110 R N -0.900 119.424 120.500 -0.293 0.000 2.397 110 R HA 0.272 4.632 4.340 0.033 0.000 0.241 110 R C 0.489 176.575 176.300 -0.356 0.000 0.914 110 R CA 0.227 55.994 56.100 -0.555 0.000 1.071 110 R CB 0.158 29.657 30.300 -1.335 0.000 1.116 110 R HN 0.485 nan 8.270 nan 0.000 0.524 111 C N -2.799 116.447 119.300 -0.091 0.000 3.213 111 C HA 0.541 5.021 4.460 0.033 0.000 0.319 111 C C 1.200 176.221 174.990 0.051 0.000 1.386 111 C CA -1.155 57.900 59.018 0.062 0.000 1.494 111 C CB 2.197 30.058 27.740 0.202 0.000 1.905 111 C HN 0.280 nan 8.230 nan 0.000 0.456 112 R N 0.403 120.958 120.500 0.091 0.000 2.064 112 R HA 0.386 4.746 4.340 0.033 0.000 0.221 112 R C -0.203 176.144 176.300 0.079 0.000 1.136 112 R CA 1.281 57.431 56.100 0.083 0.000 0.980 112 R CB -0.102 30.278 30.300 0.133 0.000 0.876 112 R HN 0.713 nan 8.270 nan 0.000 0.437 113 V N 3.731 123.714 119.914 0.115 0.000 2.409 113 V HA 0.433 4.573 4.120 0.033 0.000 0.290 113 V C -2.500 173.609 176.094 0.025 0.000 1.017 113 V CA -1.984 60.365 62.300 0.082 0.000 0.841 113 V CB 1.624 33.514 31.823 0.110 0.000 1.003 113 V HN 0.277 nan 8.190 nan 0.000 0.426 114 P HA 0.423 nan 4.420 nan 0.000 0.288 114 P C -1.019 175.973 177.300 -0.513 0.000 1.267 114 P CA -0.410 62.535 63.100 -0.258 0.000 0.815 114 P CB 2.338 33.896 31.700 -0.237 0.000 0.989 115 V N 4.458 124.030 119.914 -0.569 0.000 2.407 115 V HA 0.349 4.489 4.120 0.033 0.000 0.291 115 V C -0.239 175.537 176.094 -0.530 0.000 1.018 115 V CA -0.382 61.630 62.300 -0.481 0.000 0.842 115 V CB 0.556 32.196 31.823 -0.305 0.000 0.996 115 V HN 0.369 nan 8.190 nan 0.000 0.426 116 F N 5.208 125.159 119.950 0.002 0.000 2.415 116 F HA 0.590 5.137 4.527 0.034 0.000 0.348 116 F C 0.124 175.917 175.800 -0.012 0.000 1.119 116 F CA -0.753 57.259 58.000 0.020 0.000 1.069 116 F CB 1.273 40.337 39.000 0.108 0.000 1.124 116 F HN 0.200 nan 8.300 nan 0.000 0.472 117 L N 4.080 125.389 121.223 0.144 0.000 2.276 117 L HA 0.528 4.888 4.340 0.033 0.000 0.286 117 L C 0.662 177.600 176.870 0.113 0.000 1.024 117 L CA -0.580 54.309 54.840 0.082 0.000 0.826 117 L CB 0.801 42.870 42.059 0.017 0.000 1.211 117 L HN 0.782 nan 8.230 nan 0.000 0.422 118 G N 1.484 110.349 108.800 0.109 0.000 2.588 118 G HA2 0.619 4.599 3.960 0.033 0.000 0.281 118 G HA3 0.619 4.599 3.960 0.033 0.000 0.281 118 G C 0.119 175.074 174.900 0.092 0.000 1.236 118 G CA 0.103 45.266 45.100 0.105 0.000 0.969 118 G HN 0.922 nan 8.290 nan 0.000 0.504 119 G N -0.636 108.217 108.800 0.088 0.000 2.692 119 G HA2 0.278 4.258 3.960 0.033 0.000 0.686 119 G HA3 0.278 4.258 3.960 0.033 0.000 0.686 119 G C -0.353 174.622 174.900 0.126 0.000 1.243 119 G CA 0.204 45.380 45.100 0.127 0.000 0.782 119 G HN 1.259 nan 8.290 nan 0.000 0.625 120 D N -0.945 119.561 120.400 0.177 0.000 2.398 120 D HA 0.333 4.993 4.640 0.033 0.000 0.247 120 D C 1.226 177.644 176.300 0.198 0.000 1.227 120 D CA -0.033 54.068 54.000 0.169 0.000 0.980 120 D CB 0.401 41.308 40.800 0.178 0.000 1.106 120 D HN 0.630 nan 8.370 nan 0.000 0.493 121 H N -1.453 117.685 119.070 0.114 0.000 2.518 121 H HA -0.105 4.473 4.556 0.037 0.000 0.289 121 H C 1.835 177.171 175.328 0.014 0.000 1.051 121 H CA 0.927 57.021 56.048 0.075 0.000 1.280 121 H CB 0.320 30.133 29.762 0.084 0.000 1.380 121 H HN 0.466 nan 8.280 nan 0.000 0.566 122 S N 0.114 115.940 115.700 0.209 0.000 2.440 122 S HA -0.157 4.333 4.470 0.033 0.000 0.238 122 S C 2.267 176.876 174.600 0.015 0.000 1.010 122 S CA 1.079 59.351 58.200 0.119 0.000 0.972 122 S CB -0.903 62.441 63.200 0.240 0.000 0.774 122 S HN 0.395 nan 8.310 nan 0.000 0.501 123 V N -0.212 119.718 119.914 0.026 0.000 2.720 123 V HA -0.048 4.092 4.120 0.033 0.000 0.256 123 V C 2.184 178.221 176.094 -0.095 0.000 1.082 123 V CA 1.856 64.103 62.300 -0.088 0.000 1.101 123 V CB -1.507 30.302 31.823 -0.025 0.000 0.693 123 V HN 0.475 nan 8.190 nan 0.000 0.479 124 S N -0.162 115.534 115.700 -0.008 0.000 2.419 124 S HA -0.154 4.336 4.470 0.033 0.000 0.235 124 S C 1.654 176.160 174.600 -0.156 0.000 1.019 124 S CA 1.908 60.085 58.200 -0.038 0.000 0.982 124 S CB -0.597 62.575 63.200 -0.047 0.000 0.789 124 S HN 0.873 nan 8.310 nan 0.000 0.490 125 Y N 3.887 124.001 120.300 -0.310 0.000 2.092 125 Y HA -0.029 4.544 4.550 0.039 0.000 0.282 125 Y C -1.022 174.708 175.900 -0.284 0.000 1.126 125 Y CA 0.856 58.776 58.100 -0.300 0.000 1.111 125 Y CB -1.576 36.705 38.460 -0.298 0.000 0.987 125 Y HN 0.166 nan 8.280 nan 0.000 0.489 126 P HA -0.155 nan 4.420 nan 0.000 0.220 126 P C 1.832 178.874 177.300 -0.429 0.000 1.148 126 P CA 1.189 63.860 63.100 -0.714 0.000 0.803 126 P CB 0.004 31.348 31.700 -0.592 0.000 0.782 127 L N -0.462 120.549 121.223 -0.354 0.000 2.027 127 L HA -0.073 4.287 4.340 0.033 0.000 0.206 127 L C 2.742 179.523 176.870 -0.148 0.000 1.074 127 L CA 1.574 56.215 54.840 -0.332 0.000 0.745 127 L CB -1.688 40.162 42.059 -0.349 0.000 0.898 127 L HN -0.125 nan 8.230 nan 0.000 0.433 128 L N -1.143 119.944 121.223 -0.227 0.000 2.131 128 L HA -0.216 4.144 4.340 0.033 0.000 0.210 128 L C 2.600 179.487 176.870 0.027 0.000 1.092 128 L CA 0.900 55.623 54.840 -0.194 0.000 0.759 128 L CB -0.427 41.483 42.059 -0.249 0.000 0.903 128 L HN 0.248 nan 8.230 nan 0.000 0.435 129 R N -0.041 120.404 120.500 -0.091 0.000 2.200 129 R HA -0.146 4.214 4.340 0.033 0.000 0.234 129 R C 2.075 178.356 176.300 -0.031 0.000 1.127 129 R CA 1.152 57.202 56.100 -0.083 0.000 0.989 129 R CB -0.403 29.763 30.300 -0.223 0.000 0.869 129 R HN 0.337 nan 8.270 nan 0.000 0.459 130 A N -0.134 122.683 122.820 -0.005 0.000 2.235 130 A HA -0.007 4.333 4.320 0.033 0.000 0.208 130 A C 0.679 178.104 177.584 -0.265 0.000 1.172 130 A CA 0.573 52.533 52.037 -0.128 0.000 0.786 130 A CB -0.030 18.854 19.000 -0.193 0.000 0.804 130 A HN 0.192 nan 8.150 nan 0.000 0.479 131 F N -1.521 118.402 119.950 -0.045 0.000 2.735 131 F HA 0.400 4.947 4.527 0.035 0.000 0.304 131 F C 1.849 177.642 175.800 -0.011 0.000 1.119 131 F CA -0.234 57.761 58.000 -0.008 0.000 1.280 131 F CB -0.109 38.886 39.000 -0.008 0.000 0.994 131 F HN 0.176 nan 8.300 nan 0.000 0.520 132 A N 0.316 123.197 122.820 0.101 0.000 2.131 132 A HA -0.188 4.152 4.320 0.033 0.000 0.220 132 A C 2.067 179.686 177.584 0.058 0.000 1.158 132 A CA 1.977 54.055 52.037 0.069 0.000 0.665 132 A CB -0.594 18.425 19.000 0.032 0.000 0.795 132 A HN 0.509 nan 8.150 nan 0.000 0.460 133 D N -0.643 119.786 120.400 0.047 0.000 2.354 133 D HA 0.032 4.692 4.640 0.033 0.000 0.209 133 D C 0.099 176.434 176.300 0.058 0.000 1.015 133 D CA 0.124 54.145 54.000 0.035 0.000 0.867 133 D CB -0.294 40.508 40.800 0.004 0.000 0.933 133 D HN 0.155 nan 8.370 nan 0.000 0.520 134 V N 4.273 124.247 119.914 0.101 0.000 2.446 134 V HA 0.130 4.270 4.120 0.033 0.000 0.276 134 V C -1.875 174.277 176.094 0.096 0.000 1.030 134 V CA -1.097 61.273 62.300 0.116 0.000 1.033 134 V CB 0.689 32.625 31.823 0.189 0.000 0.993 134 V HN 0.127 nan 8.190 nan 0.000 0.477 135 P HA 0.068 nan 4.420 nan 0.000 0.271 135 P C -0.172 177.184 177.300 0.094 0.000 1.216 135 P CA 0.080 63.222 63.100 0.070 0.000 0.771 135 P CB 0.491 32.222 31.700 0.051 0.000 0.864 136 D N -0.154 120.306 120.400 0.101 0.000 2.697 136 D HA -0.193 4.467 4.640 0.033 0.000 0.235 136 D C 0.239 176.683 176.300 0.239 0.000 1.167 136 D CA 0.691 54.780 54.000 0.148 0.000 0.656 136 D CB -0.849 40.048 40.800 0.162 0.000 1.025 136 D HN 0.322 nan 8.370 nan 0.000 0.419 137 L N 1.746 123.069 121.223 0.166 0.000 2.462 137 L HA 0.112 4.472 4.340 0.033 0.000 0.272 137 L C 0.237 177.216 176.870 0.182 0.000 1.166 137 L CA 0.420 55.365 54.840 0.175 0.000 0.880 137 L CB 0.505 42.631 42.059 0.113 0.000 1.142 137 L HN 0.112 nan 8.230 nan 0.000 0.473 138 H N 4.089 123.182 119.070 0.038 0.000 2.492 138 H HA 0.513 5.090 4.556 0.035 0.000 0.345 138 H C -0.995 174.355 175.328 0.037 0.000 1.136 138 H CA -1.056 55.025 56.048 0.054 0.000 1.202 138 H CB 2.050 31.834 29.762 0.037 0.000 1.524 138 H HN 0.407 nan 8.280 nan 0.000 0.506 139 V N 3.824 123.807 119.914 0.116 0.000 2.459 139 V HA 0.149 4.289 4.120 0.033 0.000 0.295 139 V C -0.151 175.984 176.094 0.069 0.000 1.029 139 V CA -0.706 61.654 62.300 0.100 0.000 0.874 139 V CB 1.983 33.815 31.823 0.015 0.000 0.985 139 V HN 0.444 nan 8.190 nan 0.000 0.438 140 V N 5.516 125.524 119.914 0.158 0.000 2.334 140 V HA 0.416 4.556 4.120 0.033 0.000 0.281 140 V C -0.063 176.116 176.094 0.142 0.000 1.016 140 V CA -0.384 62.018 62.300 0.170 0.000 0.832 140 V CB 1.406 33.436 31.823 0.346 0.000 0.999 140 V HN 0.943 nan 8.190 nan 0.000 0.439 141 Q N 5.789 125.588 119.800 -0.003 0.000 2.333 141 Q HA 0.594 4.954 4.340 0.033 0.000 0.265 141 Q C -1.652 174.343 176.000 -0.007 0.000 0.989 141 Q CA -0.692 55.109 55.803 -0.002 0.000 0.842 141 Q CB 1.688 30.301 28.738 -0.208 0.000 1.262 141 Q HN 0.697 nan 8.270 nan 0.000 0.451 142 L N 3.995 125.225 121.223 0.011 0.000 2.264 142 L HA 0.583 4.943 4.340 0.033 0.000 0.289 142 L C -0.493 176.379 176.870 0.003 0.000 1.044 142 L CA -0.382 54.411 54.840 -0.079 0.000 0.807 142 L CB 1.123 43.065 42.059 -0.195 0.000 1.192 142 L HN 0.737 nan 8.230 nan 0.000 0.425 143 D N 1.256 121.651 120.400 -0.008 0.000 2.722 143 D HA 0.265 4.925 4.640 0.033 0.000 0.231 143 D C -0.090 176.216 176.300 0.011 0.000 1.218 143 D CA -0.300 53.753 54.000 0.087 0.000 0.753 143 D CB 2.167 43.104 40.800 0.229 0.000 1.471 143 D HN 0.445 nan 8.370 nan 0.000 0.455 144 A N 1.785 124.576 122.820 -0.048 0.000 2.081 144 A HA 0.121 4.461 4.320 0.033 0.000 0.214 144 A C 0.296 177.681 177.584 -0.331 0.000 1.158 144 A CA 1.027 52.919 52.037 -0.241 0.000 0.724 144 A CB -0.238 18.512 19.000 -0.416 0.000 0.826 144 A HN 0.559 nan 8.150 nan 0.000 0.463 145 H N -2.509 116.620 119.070 0.099 0.000 2.573 145 H HA 0.494 5.067 4.556 0.028 0.000 0.351 145 H C 0.549 175.969 175.328 0.154 0.000 1.163 145 H CA -0.783 55.313 56.048 0.080 0.000 1.205 145 H CB 1.390 31.172 29.762 0.035 0.000 1.605 145 H HN 0.034 nan 8.280 nan 0.000 0.525 146 L N 0.636 122.044 121.223 0.309 0.000 2.109 146 L HA -0.011 4.349 4.340 0.033 0.000 0.207 146 L C 0.004 177.040 176.870 0.277 0.000 1.086 146 L CA 1.228 56.222 54.840 0.257 0.000 0.760 146 L CB -0.375 41.858 42.059 0.289 0.000 0.910 146 L HN 0.747 nan 8.230 nan 0.000 0.437 147 D N -0.980 119.576 120.400 0.259 0.000 2.699 147 D HA -0.295 4.365 4.640 0.033 0.000 0.239 147 D C 0.072 176.565 176.300 0.321 0.000 1.136 147 D CA 0.862 54.990 54.000 0.214 0.000 0.668 147 D CB -1.601 39.282 40.800 0.138 0.000 1.060 147 D HN 0.361 nan 8.370 nan 0.000 0.429 148 F N 0.120 120.131 119.950 0.102 0.000 2.764 148 F HA 0.138 4.675 4.527 0.017 0.000 0.310 148 F C 0.636 176.456 175.800 0.032 0.000 1.124 148 F CA -0.059 57.994 58.000 0.089 0.000 1.252 148 F CB 0.756 39.822 39.000 0.109 0.000 1.010 148 F HN -0.276 nan 8.300 nan 0.000 0.518 149 T N 0.648 115.201 114.554 -0.002 0.000 2.919 149 T HA -0.013 4.357 4.350 0.033 0.000 0.302 149 T C 0.943 175.531 174.700 -0.187 0.000 1.031 149 T CA 0.263 62.323 62.100 -0.067 0.000 1.127 149 T CB 1.206 70.052 68.868 -0.036 0.000 0.952 149 T HN 0.252 nan 8.240 nan 0.000 0.540 150 D N 1.801 122.091 120.400 -0.182 0.000 2.107 150 D HA -0.008 4.652 4.640 0.033 0.000 0.204 150 D C 0.397 176.567 176.300 -0.217 0.000 0.978 150 D CA 1.058 54.922 54.000 -0.227 0.000 0.852 150 D CB 0.339 41.028 40.800 -0.185 0.000 1.008 150 D HN 0.506 nan 8.370 nan 0.000 0.458 151 T N -0.051 114.406 114.554 -0.162 0.000 2.861 151 T HA 0.538 4.908 4.350 0.033 0.000 0.287 151 T C -0.708 173.928 174.700 -0.107 0.000 1.003 151 T CA -0.742 61.264 62.100 -0.156 0.000 0.977 151 T CB 2.439 71.220 68.868 -0.145 0.000 0.996 151 T HN -0.022 nan 8.240 nan 0.000 0.448 152 R N 2.084 122.525 120.500 -0.098 0.000 2.564 152 R HA 0.324 4.684 4.340 0.033 0.000 0.284 152 R C -0.705 175.565 176.300 -0.050 0.000 1.031 152 R CA -0.525 55.537 56.100 -0.063 0.000 0.904 152 R CB 0.739 31.007 30.300 -0.052 0.000 1.199 152 R HN 0.856 nan 8.270 nan 0.000 0.443 153 N N 3.257 121.934 118.700 -0.038 0.000 2.707 153 N HA -0.224 4.536 4.740 0.033 0.000 0.253 153 N C -1.027 174.466 175.510 -0.027 0.000 0.998 153 N CA 1.394 54.429 53.050 -0.025 0.000 0.751 153 N CB -0.672 37.808 38.487 -0.011 0.000 0.920 153 N HN 0.833 nan 8.380 nan 0.000 0.539 154 D N -2.648 117.726 120.400 -0.044 0.000 2.945 154 D HA -0.200 4.460 4.640 0.033 0.000 0.225 154 D C -0.170 176.089 176.300 -0.069 0.000 1.158 154 D CA 1.856 55.826 54.000 -0.051 0.000 0.805 154 D CB -1.033 39.750 40.800 -0.029 0.000 1.098 154 D HN 0.563 nan 8.370 nan 0.000 0.426 155 T N -1.256 113.240 114.554 -0.098 0.000 2.900 155 T HA 0.322 4.692 4.350 0.033 0.000 0.303 155 T C 0.494 175.018 174.700 -0.294 0.000 1.142 155 T CA -0.605 61.400 62.100 -0.158 0.000 1.007 155 T CB 1.805 70.653 68.868 -0.034 0.000 1.156 155 T HN -0.223 nan 8.240 nan 0.000 0.490 156 K N 1.788 121.818 120.400 -0.616 0.000 2.361 156 K HA 0.128 4.468 4.320 0.033 0.000 0.194 156 K C 0.484 176.685 176.600 -0.664 0.000 1.032 156 K CA 0.294 56.108 56.287 -0.788 0.000 1.048 156 K CB 0.361 32.128 32.500 -1.221 0.000 0.842 156 K HN 0.704 nan 8.250 nan 0.000 0.526 157 W N 2.430 123.744 121.300 0.023 0.000 3.223 157 W HA 0.103 4.788 4.660 0.043 0.000 0.389 157 W C 0.781 177.359 176.519 0.099 0.000 1.118 157 W CA -0.749 56.653 57.345 0.094 0.000 1.902 157 W CB -0.020 29.583 29.460 0.238 0.000 1.094 157 W HN -0.153 nan 8.180 nan 0.000 0.666 158 S N 1.489 117.291 115.700 0.170 0.000 2.600 158 S HA -0.056 4.434 4.470 0.033 0.000 0.265 158 S C 1.393 176.063 174.600 0.117 0.000 1.325 158 S CA -0.076 58.209 58.200 0.140 0.000 1.002 158 S CB 0.668 63.900 63.200 0.054 0.000 0.921 158 S HN 0.355 nan 8.310 nan 0.000 0.554 159 N N 0.710 119.483 118.700 0.120 0.000 2.609 159 N HA -0.064 4.696 4.740 0.033 0.000 0.190 159 N C 0.748 176.276 175.510 0.030 0.000 1.157 159 N CA 0.739 53.854 53.050 0.109 0.000 0.918 159 N CB -0.718 37.863 38.487 0.157 0.000 0.978 159 N HN 0.458 nan 8.380 nan 0.000 0.448 160 S N -0.887 114.812 115.700 -0.001 0.000 2.575 160 S HA 0.169 4.659 4.470 0.033 0.000 0.215 160 S C 0.791 175.368 174.600 -0.038 0.000 0.966 160 S CA -0.244 57.944 58.200 -0.019 0.000 0.911 160 S CB 0.177 63.360 63.200 -0.029 0.000 0.780 160 S HN 0.380 nan 8.310 nan 0.000 0.514 161 S N 1.339 116.991 115.700 -0.080 0.000 2.666 161 S HA 0.155 4.645 4.470 0.033 0.000 0.239 161 S C -1.405 173.064 174.600 -0.219 0.000 1.031 161 S CA -0.450 57.658 58.200 -0.152 0.000 1.015 161 S CB 0.128 63.211 63.200 -0.194 0.000 0.981 161 S HN 0.379 nan 8.310 nan 0.000 0.547 162 P HA -0.150 nan 4.420 nan 0.000 0.216 162 P C 0.905 177.957 177.300 -0.412 0.000 1.157 162 P CA 1.411 64.287 63.100 -0.373 0.000 0.880 162 P CB -0.240 31.134 31.700 -0.543 0.000 0.791 163 F N -0.593 119.341 119.950 -0.027 0.000 2.456 163 F HA 0.012 4.556 4.527 0.028 0.000 0.298 163 F C 2.850 178.691 175.800 0.068 0.000 1.104 163 F CA 0.305 58.361 58.000 0.093 0.000 1.435 163 F CB -0.542 38.575 39.000 0.196 0.000 1.078 163 F HN -0.174 nan 8.300 nan 0.000 0.546 164 R N 0.928 121.330 120.500 -0.164 0.000 2.062 164 R HA -0.014 4.346 4.340 0.033 0.000 0.229 164 R C 2.229 178.298 176.300 -0.384 0.000 1.128 164 R CA 1.233 56.922 56.100 -0.684 0.000 0.960 164 R CB -0.349 29.465 30.300 -0.809 0.000 0.855 164 R HN -0.089 nan 8.270 nan 0.000 0.432 165 R N 0.253 120.497 120.500 -0.427 0.000 2.081 165 R HA 0.002 4.362 4.340 0.033 0.000 0.235 165 R C 2.080 178.143 176.300 -0.395 0.000 1.131 165 R CA 1.470 57.193 56.100 -0.630 0.000 0.960 165 R CB -0.950 28.588 30.300 -1.270 0.000 0.856 165 R HN 0.352 nan 8.270 nan 0.000 0.436 166 A N 0.471 123.220 122.820 -0.118 0.000 1.877 166 A HA -0.166 4.174 4.320 0.033 0.000 0.216 166 A C 2.653 180.324 177.584 0.146 0.000 1.186 166 A CA 1.558 53.705 52.037 0.183 0.000 0.620 166 A CB -0.924 18.192 19.000 0.193 0.000 0.822 166 A HN 0.389 nan 8.150 nan 0.000 0.443 167 C N 0.342 119.733 119.300 0.153 0.000 2.429 167 C HA -0.105 4.375 4.460 0.033 0.000 0.277 167 C C 2.624 177.673 174.990 0.098 0.000 1.262 167 C CA 1.198 60.324 59.018 0.180 0.000 1.733 167 C CB -1.293 26.653 27.740 0.344 0.000 2.010 167 C HN 0.832 nan 8.230 nan 0.000 0.483 168 E N 1.152 121.367 120.200 0.026 0.000 2.418 168 E HA 0.008 4.378 4.350 0.033 0.000 0.197 168 E C 1.658 178.281 176.600 0.038 0.000 1.026 168 E CA 1.193 57.596 56.400 0.005 0.000 0.862 168 E CB -0.139 29.524 29.700 -0.061 0.000 0.799 168 E HN 0.636 nan 8.360 nan 0.000 0.518 169 A N 1.067 123.934 122.820 0.079 0.000 2.229 169 A HA 0.288 4.628 4.320 0.033 0.000 0.211 169 A C 0.871 178.516 177.584 0.102 0.000 1.193 169 A CA -0.196 51.913 52.037 0.119 0.000 0.879 169 A CB 0.396 19.540 19.000 0.240 0.000 0.911 169 A HN 0.154 nan 8.150 nan 0.000 0.492 170 L N 0.981 122.263 121.223 0.099 0.000 2.417 170 L HA 0.315 4.675 4.340 0.033 0.000 0.259 170 L C -1.887 175.029 176.870 0.076 0.000 1.023 170 L CA -1.672 53.218 54.840 0.084 0.000 0.901 170 L CB 1.973 44.087 42.059 0.091 0.000 1.227 170 L HN 0.052 nan 8.230 nan 0.000 0.454 171 P HA -0.152 nan 4.420 nan 0.000 0.225 171 P C 0.744 178.077 177.300 0.056 0.000 1.148 171 P CA 1.114 64.246 63.100 0.054 0.000 0.779 171 P CB 0.119 31.844 31.700 0.042 0.000 0.780 172 N N 0.102 118.838 118.700 0.060 0.000 2.494 172 N HA -0.069 4.691 4.740 0.033 0.000 0.182 172 N C 0.723 176.274 175.510 0.068 0.000 1.076 172 N CA 0.095 53.183 53.050 0.064 0.000 0.908 172 N CB -0.756 37.773 38.487 0.068 0.000 0.967 172 N HN 0.238 nan 8.380 nan 0.000 0.449 173 L N 2.644 123.909 121.223 0.070 0.000 2.356 173 L HA 0.113 4.473 4.340 0.033 0.000 0.282 173 L C 1.231 178.135 176.870 0.057 0.000 1.132 173 L CA -0.376 54.502 54.840 0.063 0.000 0.923 173 L CB 0.759 42.868 42.059 0.083 0.000 1.278 173 L HN -0.001 nan 8.230 nan 0.000 0.436 174 V N 0.861 120.781 119.914 0.009 0.000 3.406 174 V HA 0.182 4.322 4.120 0.033 0.000 0.263 174 V C 0.554 176.639 176.094 -0.014 0.000 1.172 174 V CA 0.292 62.588 62.300 -0.006 0.000 1.140 174 V CB -0.534 31.279 31.823 -0.017 0.000 0.784 174 V HN 0.766 nan 8.190 nan 0.000 0.467 175 H N -0.523 118.390 119.070 -0.262 0.000 3.112 175 H HA 0.598 5.176 4.556 0.037 0.000 0.347 175 H C -2.025 173.116 175.328 -0.311 0.000 1.188 175 H CA -0.715 55.181 56.048 -0.253 0.000 1.240 175 H CB 2.312 31.754 29.762 -0.534 0.000 1.920 175 H HN 0.233 nan 8.280 nan 0.000 0.535 176 I N 3.349 123.424 120.570 -0.826 0.000 2.499 176 I HA 0.175 4.365 4.170 0.033 0.000 0.288 176 I C -0.339 175.440 176.117 -0.563 0.000 1.048 176 I CA -0.526 60.345 61.300 -0.715 0.000 1.062 176 I CB 2.302 39.612 38.000 -1.149 0.000 1.238 176 I HN 0.440 nan 8.210 nan 0.000 0.426 177 T N 3.763 118.208 114.554 -0.182 0.000 2.788 177 T HA 0.350 4.720 4.350 0.033 0.000 0.296 177 T C -0.177 174.451 174.700 -0.121 0.000 1.009 177 T CA -0.393 61.678 62.100 -0.048 0.000 0.949 177 T CB 1.055 70.000 68.868 0.128 0.000 0.946 177 T HN 0.454 nan 8.240 nan 0.000 0.453 178 T N 3.440 117.905 114.554 -0.149 0.000 2.758 178 T HA 0.569 4.939 4.350 0.033 0.000 0.285 178 T C -0.151 174.504 174.700 -0.075 0.000 0.981 178 T CA -0.556 61.466 62.100 -0.130 0.000 0.965 178 T CB 0.996 69.773 68.868 -0.152 0.000 0.927 178 T HN 0.318 nan 8.240 nan 0.000 0.448 179 V N 2.035 121.910 119.914 -0.066 0.000 2.604 179 V HA 0.801 4.941 4.120 0.033 0.000 0.305 179 V C 1.025 177.070 176.094 -0.082 0.000 1.043 179 V CA -0.275 61.984 62.300 -0.069 0.000 0.888 179 V CB 1.279 33.056 31.823 -0.077 0.000 0.995 179 V HN 1.142 nan 8.190 nan 0.000 0.429 180 G N 3.558 112.315 108.800 -0.071 0.000 2.184 180 G HA2 -0.163 3.818 3.960 0.033 0.000 0.206 180 G HA3 -0.163 3.818 3.960 0.033 0.000 0.206 180 G C 0.032 174.911 174.900 -0.036 0.000 0.995 180 G CA -0.304 44.749 45.100 -0.078 0.000 0.651 180 G HN 0.594 nan 8.290 nan 0.000 0.511 181 L N 1.225 122.451 121.223 0.005 0.000 2.559 181 L HA 0.424 4.784 4.340 0.033 0.000 0.282 181 L C 1.217 178.166 176.870 0.130 0.000 1.232 181 L CA 0.801 55.701 54.840 0.100 0.000 0.885 181 L CB 0.227 42.363 42.059 0.128 0.000 1.131 181 L HN 0.663 nan 8.230 nan 0.000 0.498 182 R N 1.818 122.469 120.500 0.250 0.000 2.774 182 R HA 0.797 5.157 4.340 0.033 0.000 0.279 182 R C -0.683 175.750 176.300 0.222 0.000 1.022 182 R CA -0.530 55.705 56.100 0.225 0.000 0.855 182 R CB 1.524 31.862 30.300 0.063 0.000 1.279 182 R HN 0.766 nan 8.270 nan 0.000 0.485 183 G N -0.195 108.730 108.800 0.208 0.000 2.357 183 G HA2 0.049 4.029 3.960 0.033 0.000 0.643 183 G HA3 0.049 4.029 3.960 0.033 0.000 0.643 183 G C -0.237 174.781 174.900 0.197 0.000 1.358 183 G CA -0.418 44.734 45.100 0.087 0.000 0.986 183 G HN 0.441 nan 8.290 nan 0.000 0.620 184 L N -0.672 120.600 121.223 0.081 0.000 2.162 184 L HA 0.283 4.643 4.340 0.033 0.000 0.205 184 L C 1.783 178.732 176.870 0.132 0.000 1.086 184 L CA 0.612 55.516 54.840 0.107 0.000 0.778 184 L CB 0.005 42.093 42.059 0.049 0.000 0.928 184 L HN 0.485 nan 8.230 nan 0.000 0.446 185 R N 0.058 120.562 120.500 0.006 0.000 2.393 185 R HA 0.472 4.832 4.340 0.033 0.000 0.310 185 R C -1.751 174.435 176.300 -0.190 0.000 0.968 185 R CA -0.409 55.687 56.100 -0.007 0.000 0.867 185 R CB 1.150 31.422 30.300 -0.047 0.000 1.124 185 R HN -0.185 nan 8.270 nan 0.000 0.450 186 F N 1.341 121.312 119.950 0.036 0.000 2.578 186 F HA 0.162 4.691 4.527 0.002 0.000 0.311 186 F C -0.047 175.776 175.800 0.037 0.000 1.094 186 F CA -0.962 57.065 58.000 0.046 0.000 0.923 186 F CB 1.809 40.831 39.000 0.037 0.000 1.230 186 F HN 0.422 nan 8.300 nan 0.000 0.450 187 D N 5.455 125.971 120.400 0.194 0.000 2.342 187 D HA 0.104 4.764 4.640 0.033 0.000 0.260 187 D C -1.430 174.954 176.300 0.141 0.000 1.278 187 D CA -2.011 52.063 54.000 0.124 0.000 0.910 187 D CB 1.150 42.007 40.800 0.094 0.000 1.079 187 D HN 0.161 nan 8.370 nan 0.000 0.496 188 P HA -0.195 nan 4.420 nan 0.000 0.216 188 P C 1.155 178.495 177.300 0.068 0.000 1.150 188 P CA 0.764 63.912 63.100 0.080 0.000 0.837 188 P CB 0.465 32.197 31.700 0.054 0.000 0.786 189 E N 0.505 120.740 120.200 0.058 0.000 2.077 189 E HA -0.148 4.222 4.350 0.033 0.000 0.193 189 E C 2.026 178.678 176.600 0.087 0.000 0.989 189 E CA 1.440 57.869 56.400 0.048 0.000 0.800 189 E CB -0.533 29.179 29.700 0.019 0.000 0.746 189 E HN 0.120 nan 8.360 nan 0.000 0.452 190 A N 0.621 123.513 122.820 0.120 0.000 1.898 190 A HA -0.110 4.230 4.320 0.033 0.000 0.216 190 A C 2.585 180.329 177.584 0.265 0.000 1.181 190 A CA 1.499 53.672 52.037 0.227 0.000 0.620 190 A CB -0.690 18.444 19.000 0.223 0.000 0.819 190 A HN 0.181 nan 8.150 nan 0.000 0.442 191 V N -0.035 119.979 119.914 0.167 0.000 2.295 191 V HA -0.266 3.874 4.120 0.033 0.000 0.246 191 V C 3.068 179.191 176.094 0.047 0.000 1.049 191 V CA 2.042 64.396 62.300 0.091 0.000 1.024 191 V CB -1.307 30.547 31.823 0.051 0.000 0.648 191 V HN 0.614 nan 8.190 nan 0.000 0.447 192 A N -0.016 122.836 122.820 0.053 0.000 1.877 192 A HA -0.117 4.223 4.320 0.033 0.000 0.216 192 A C 2.430 180.037 177.584 0.037 0.000 1.186 192 A CA 2.148 54.200 52.037 0.026 0.000 0.620 192 A CB -0.857 18.157 19.000 0.024 0.000 0.822 192 A HN 0.582 nan 8.150 nan 0.000 0.443 193 A N -0.214 122.672 122.820 0.110 0.000 1.933 193 A HA 0.149 4.489 4.320 0.033 0.000 0.218 193 A C 2.490 180.167 177.584 0.155 0.000 1.175 193 A CA 2.150 54.293 52.037 0.177 0.000 0.628 193 A CB -0.957 18.206 19.000 0.272 0.000 0.814 193 A HN 1.027 nan 8.150 nan 0.000 0.444 194 A N -0.167 122.679 122.820 0.043 0.000 1.873 194 A HA -0.135 4.205 4.320 0.033 0.000 0.215 194 A C 2.244 179.616 177.584 -0.353 0.000 1.186 194 A CA 1.425 53.201 52.037 -0.435 0.000 0.616 194 A CB -0.479 18.250 19.000 -0.451 0.000 0.823 194 A HN 0.536 nan 8.150 nan 0.000 0.442 195 R N -0.451 119.944 120.500 -0.176 0.000 2.091 195 R HA -0.113 4.247 4.340 0.033 0.000 0.238 195 R C 2.429 178.638 176.300 -0.152 0.000 1.136 195 R CA 1.225 57.238 56.100 -0.144 0.000 0.959 195 R CB -0.530 29.719 30.300 -0.085 0.000 0.856 195 R HN 0.510 nan 8.270 nan 0.000 0.437 196 A N 1.342 124.089 122.820 -0.121 0.000 1.978 196 A HA -0.163 4.177 4.320 0.033 0.000 0.220 196 A C 1.826 179.321 177.584 -0.149 0.000 1.170 196 A CA 1.218 53.196 52.037 -0.099 0.000 0.636 196 A CB -0.299 18.671 19.000 -0.051 0.000 0.810 196 A HN 0.247 nan 8.150 nan 0.000 0.448 197 R N -1.240 119.093 120.500 -0.277 0.000 2.320 197 R HA 0.231 4.591 4.340 0.033 0.000 0.211 197 R C 1.058 177.113 176.300 -0.407 0.000 0.931 197 R CA 0.448 56.324 56.100 -0.373 0.000 1.071 197 R CB -0.148 29.810 30.300 -0.570 0.000 1.025 197 R HN 0.657 nan 8.270 nan 0.000 0.495 198 G N 1.527 110.153 108.800 -0.291 0.000 2.160 198 G HA2 -0.247 3.733 3.960 0.033 0.000 0.244 198 G HA3 -0.247 3.733 3.960 0.033 0.000 0.244 198 G C -0.271 174.540 174.900 -0.148 0.000 1.022 198 G CA -0.137 44.878 45.100 -0.141 0.000 0.741 198 G HN 0.356 nan 8.290 nan 0.000 0.508 199 H N 0.119 118.987 119.070 -0.337 0.000 2.547 199 H HA 0.554 5.128 4.556 0.030 0.000 0.362 199 H C 0.553 175.667 175.328 -0.356 0.000 1.181 199 H CA 0.308 56.007 56.048 -0.582 0.000 1.376 199 H CB 0.914 30.328 29.762 -0.579 0.000 1.488 199 H HN 0.108 nan 8.280 nan 0.000 0.583 200 T N 3.412 117.841 114.554 -0.209 0.000 2.749 200 T HA 0.440 4.810 4.350 0.033 0.000 0.287 200 T C 0.717 175.373 174.700 -0.074 0.000 0.970 200 T CA -0.523 61.567 62.100 -0.017 0.000 0.980 200 T CB 0.215 69.181 68.868 0.164 0.000 0.924 200 T HN 0.294 nan 8.240 nan 0.000 0.456 201 I N 4.544 125.074 120.570 -0.068 0.000 2.355 201 I HA 0.432 4.622 4.170 0.033 0.000 0.288 201 I C -0.339 175.739 176.117 -0.064 0.000 0.999 201 I CA -0.633 60.618 61.300 -0.081 0.000 1.163 201 I CB 1.223 39.165 38.000 -0.097 0.000 1.316 201 I HN 0.478 nan 8.210 nan 0.000 0.454 202 I N 8.515 129.051 120.570 -0.057 0.000 2.405 202 I HA 0.325 4.515 4.170 0.033 0.000 0.280 202 I C -2.364 173.721 176.117 -0.054 0.000 1.027 202 I CA -1.959 59.311 61.300 -0.050 0.000 1.161 202 I CB 1.215 39.192 38.000 -0.038 0.000 1.300 202 I HN 0.191 nan 8.210 nan 0.000 0.463 203 P HA 0.064 nan 4.420 nan 0.000 0.269 203 P C 0.713 177.988 177.300 -0.041 0.000 1.215 203 P CA -0.340 62.726 63.100 -0.057 0.000 0.780 203 P CB 0.668 32.322 31.700 -0.076 0.000 0.898 204 M N 2.089 121.672 119.600 -0.029 0.000 2.149 204 M HA -0.181 4.320 4.480 0.033 0.000 0.261 204 M C 1.082 177.368 176.300 -0.024 0.000 1.064 204 M CA 1.884 57.166 55.300 -0.031 0.000 1.102 204 M CB -1.186 31.401 32.600 -0.022 0.000 1.369 204 M HN 0.237 nan 8.290 nan 0.000 0.408 205 D N 0.490 120.877 120.400 -0.021 0.000 2.158 205 D HA -0.196 4.464 4.640 0.033 0.000 0.197 205 D C 1.513 177.800 176.300 -0.021 0.000 0.995 205 D CA 1.656 55.645 54.000 -0.018 0.000 0.846 205 D CB -0.451 40.336 40.800 -0.021 0.000 0.941 205 D HN 0.457 nan 8.370 nan 0.000 0.456 206 D N 0.006 120.390 120.400 -0.028 0.000 2.178 206 D HA -0.076 4.584 4.640 0.033 0.000 0.202 206 D C 2.296 178.582 176.300 -0.023 0.000 0.974 206 D CA 0.249 54.233 54.000 -0.026 0.000 0.841 206 D CB -0.126 40.655 40.800 -0.031 0.000 0.953 206 D HN 0.103 nan 8.370 nan 0.000 0.478 207 V N 0.901 120.798 119.914 -0.027 0.000 2.427 207 V HA -0.188 3.952 4.120 0.033 0.000 0.248 207 V C 2.443 178.527 176.094 -0.017 0.000 1.051 207 V CA 1.705 63.989 62.300 -0.027 0.000 1.048 207 V CB -0.633 31.166 31.823 -0.039 0.000 0.666 207 V HN 0.210 nan 8.190 nan 0.000 0.456 208 T N 0.330 114.875 114.554 -0.014 0.000 2.777 208 T HA -0.095 4.275 4.350 0.033 0.000 0.266 208 T C 2.076 176.774 174.700 -0.005 0.000 1.040 208 T CA 1.503 63.599 62.100 -0.006 0.000 1.141 208 T CB -0.350 68.516 68.868 -0.003 0.000 0.868 208 T HN 0.552 nan 8.240 nan 0.000 0.444 209 A N 1.001 123.816 122.820 -0.008 0.000 1.902 209 A HA 0.017 4.357 4.320 0.033 0.000 0.217 209 A C 1.124 178.704 177.584 -0.007 0.000 1.181 209 A CA 1.526 53.559 52.037 -0.007 0.000 0.623 209 A CB -0.110 18.884 19.000 -0.010 0.000 0.818 209 A HN 0.510 nan 8.150 nan 0.000 0.443 210 D N -1.845 118.550 120.400 -0.009 0.000 2.362 210 D HA 0.149 4.809 4.640 0.033 0.000 0.232 210 D C 0.432 176.726 176.300 -0.010 0.000 1.329 210 D CA -0.525 53.470 54.000 -0.008 0.000 0.944 210 D CB 0.032 40.827 40.800 -0.008 0.000 1.471 210 D HN -0.031 nan 8.370 nan 0.000 0.533 211 L N 3.086 124.304 121.223 -0.008 0.000 2.012 211 L HA -0.069 4.291 4.340 0.033 0.000 0.210 211 L C 1.869 178.733 176.870 -0.011 0.000 1.073 211 L CA 2.542 57.375 54.840 -0.011 0.000 0.748 211 L CB -1.090 40.965 42.059 -0.007 0.000 0.891 211 L HN 0.541 nan 8.230 nan 0.000 0.431 212 A N -0.134 122.681 122.820 -0.007 0.000 1.948 212 A HA -0.185 4.155 4.320 0.033 0.000 0.220 212 A C 2.357 179.936 177.584 -0.009 0.000 1.177 212 A CA 1.801 53.834 52.037 -0.007 0.000 0.636 212 A CB -1.297 17.701 19.000 -0.004 0.000 0.815 212 A HN 0.549 nan 8.150 nan 0.000 0.449 213 G N -0.875 107.919 108.800 -0.009 0.000 2.408 213 G HA2 -0.060 3.920 3.960 0.033 0.000 0.217 213 G HA3 -0.060 3.920 3.960 0.033 0.000 0.217 213 G C 1.486 176.378 174.900 -0.012 0.000 1.150 213 G CA 1.114 46.208 45.100 -0.010 0.000 0.776 213 G HN 0.329 nan 8.290 nan 0.000 0.542 214 V N 1.168 121.073 119.914 -0.015 0.000 2.407 214 V HA -0.109 4.031 4.120 0.033 0.000 0.248 214 V C 2.885 178.970 176.094 -0.015 0.000 1.055 214 V CA 1.299 63.589 62.300 -0.017 0.000 1.049 214 V CB -0.376 31.432 31.823 -0.024 0.000 0.662 214 V HN 0.353 nan 8.190 nan 0.000 0.455 215 L N 0.252 121.465 121.223 -0.016 0.000 2.131 215 L HA -0.126 4.234 4.340 0.033 0.000 0.210 215 L C 2.584 179.446 176.870 -0.013 0.000 1.092 215 L CA 1.467 56.298 54.840 -0.015 0.000 0.759 215 L CB -0.811 41.239 42.059 -0.016 0.000 0.903 215 L HN 0.372 nan 8.230 nan 0.000 0.435 216 A N -0.653 122.160 122.820 -0.012 0.000 2.168 216 A HA -0.129 4.211 4.320 0.033 0.000 0.215 216 A C 2.062 179.639 177.584 -0.013 0.000 1.152 216 A CA 0.825 52.854 52.037 -0.013 0.000 0.716 216 A CB -0.226 18.767 19.000 -0.011 0.000 0.794 216 A HN 0.494 nan 8.150 nan 0.000 0.465 217 Q N -0.542 119.252 119.800 -0.009 0.000 2.360 217 Q HA 0.267 4.628 4.340 0.033 0.000 0.202 217 Q C -0.203 175.799 176.000 0.003 0.000 0.915 217 Q CA -0.204 55.597 55.803 -0.003 0.000 0.943 217 Q CB 0.117 28.857 28.738 0.002 0.000 1.064 217 Q HN 0.578 nan 8.270 nan 0.000 0.511 218 L N 2.704 123.926 121.223 -0.001 0.000 2.453 218 L HA 0.236 4.596 4.340 0.033 0.000 0.261 218 L C -1.790 175.068 176.870 -0.020 0.000 1.179 218 L CA -1.976 52.869 54.840 0.008 0.000 0.813 218 L CB -0.101 41.966 42.059 0.013 0.000 1.110 218 L HN -0.027 nan 8.230 nan 0.000 0.466 219 P HA 0.091 nan 4.420 nan 0.000 0.268 219 P C -1.181 176.049 177.300 -0.115 0.000 1.208 219 P CA -0.060 62.975 63.100 -0.107 0.000 0.777 219 P CB 0.591 32.207 31.700 -0.139 0.000 0.875 220 R N 0.462 120.873 120.500 -0.149 0.000 2.502 220 R HA 0.485 4.845 4.340 0.033 0.000 0.300 220 R C 0.498 176.718 176.300 -0.133 0.000 0.984 220 R CA -0.291 55.741 56.100 -0.113 0.000 0.882 220 R CB 1.536 31.790 30.300 -0.077 0.000 1.180 220 R HN 0.811 nan 8.270 nan 0.000 0.444 221 G N 2.038 110.769 108.800 -0.114 0.000 2.225 221 G HA2 -0.258 3.722 3.960 0.033 0.000 0.267 221 G HA3 -0.258 3.722 3.960 0.033 0.000 0.267 221 G C -0.014 174.801 174.900 -0.142 0.000 1.024 221 G CA 0.187 45.224 45.100 -0.103 0.000 0.784 221 G HN 0.410 nan 8.290 nan 0.000 0.507 222 Q N -0.485 119.187 119.800 -0.214 0.000 2.306 222 Q HA 0.397 4.757 4.340 0.033 0.000 0.269 222 Q C -0.028 175.862 176.000 -0.183 0.000 1.053 222 Q CA -0.991 54.640 55.803 -0.286 0.000 0.879 222 Q CB 0.690 29.003 28.738 -0.710 0.000 1.344 222 Q HN 0.252 nan 8.270 nan 0.000 0.464 223 N N 0.526 119.162 118.700 -0.108 0.000 2.408 223 N HA 0.254 5.014 4.740 0.033 0.000 0.257 223 N C -0.920 174.572 175.510 -0.031 0.000 1.064 223 N CA 0.013 53.040 53.050 -0.038 0.000 0.952 223 N CB 1.032 39.542 38.487 0.038 0.000 1.093 223 N HN 0.163 nan 8.380 nan 0.000 0.490 224 V N 3.234 123.078 119.914 -0.115 0.000 2.555 224 V HA 0.294 4.434 4.120 0.033 0.000 0.302 224 V C -0.714 175.232 176.094 -0.247 0.000 1.038 224 V CA -0.890 61.307 62.300 -0.172 0.000 0.887 224 V CB 1.466 33.090 31.823 -0.333 0.000 0.991 224 V HN 0.507 nan 8.190 nan 0.000 0.434 225 Y N 4.698 124.834 120.300 -0.272 0.000 2.335 225 Y HA 0.627 5.197 4.550 0.033 0.000 0.338 225 Y C -0.785 175.041 175.900 -0.122 0.000 0.977 225 Y CA -0.936 57.005 58.100 -0.265 0.000 1.114 225 Y CB 1.235 39.526 38.460 -0.281 0.000 1.182 225 Y HN 0.546 nan 8.280 nan 0.000 0.463 226 F N 4.216 123.926 119.950 -0.401 0.000 2.404 226 F HA 0.379 4.925 4.527 0.032 0.000 0.345 226 F C 0.423 176.048 175.800 -0.292 0.000 1.110 226 F CA -0.620 57.236 58.000 -0.239 0.000 1.130 226 F CB 1.512 40.407 39.000 -0.174 0.000 1.129 226 F HN 0.437 nan 8.300 nan 0.000 0.500 227 S N 3.701 119.544 115.700 0.238 0.000 2.707 227 S HA 0.550 5.040 4.470 0.033 0.000 0.312 227 S C -1.119 173.613 174.600 0.221 0.000 1.116 227 S CA -0.578 57.810 58.200 0.314 0.000 1.078 227 S CB 0.822 64.436 63.200 0.689 0.000 0.997 227 S HN 0.349 nan 8.310 nan 0.000 0.477 228 V N 5.253 125.242 119.914 0.125 0.000 2.328 228 V HA 0.389 4.529 4.120 0.033 0.000 0.278 228 V C -0.153 175.977 176.094 0.059 0.000 1.021 228 V CA -0.844 61.507 62.300 0.084 0.000 0.838 228 V CB 1.368 33.237 31.823 0.077 0.000 0.999 228 V HN 0.833 nan 8.190 nan 0.000 0.447 229 D N 3.944 124.381 120.400 0.062 0.000 2.313 229 D HA 0.148 4.808 4.640 0.033 0.000 0.239 229 D C 1.192 177.575 176.300 0.138 0.000 1.142 229 D CA -0.297 53.723 54.000 0.034 0.000 0.847 229 D CB 2.176 43.061 40.800 0.141 0.000 1.082 229 D HN 0.394 nan 8.370 nan 0.000 0.480 230 V N 2.216 122.236 119.914 0.178 0.000 2.688 230 V HA -0.235 3.905 4.120 0.033 0.000 0.256 230 V C 1.347 177.624 176.094 0.306 0.000 1.084 230 V CA 2.044 64.528 62.300 0.307 0.000 1.103 230 V CB -0.754 31.190 31.823 0.201 0.000 0.688 230 V HN 0.562 nan 8.190 nan 0.000 0.480 231 D N 1.144 121.669 120.400 0.209 0.000 2.378 231 D HA 0.064 4.724 4.640 0.033 0.000 0.227 231 D C 1.927 178.287 176.300 0.100 0.000 1.012 231 D CA 1.007 55.118 54.000 0.186 0.000 0.905 231 D CB -0.526 40.413 40.800 0.232 0.000 0.895 231 D HN 0.474 nan 8.370 nan 0.000 0.532 232 G N -0.782 108.034 108.800 0.027 0.000 2.448 232 G HA2 -0.022 3.958 3.960 0.033 0.000 0.218 232 G HA3 -0.022 3.958 3.960 0.033 0.000 0.218 232 G C 0.301 175.052 174.900 -0.248 0.000 1.135 232 G CA -0.159 44.846 45.100 -0.159 0.000 0.784 232 G HN 0.222 nan 8.290 nan 0.000 0.543 233 F N 0.810 120.772 119.950 0.020 0.000 2.382 233 F HA 0.244 4.792 4.527 0.036 0.000 0.331 233 F C 0.862 176.682 175.800 0.033 0.000 1.121 233 F CA -1.092 56.920 58.000 0.021 0.000 1.183 233 F CB 0.699 39.716 39.000 0.027 0.000 1.207 233 F HN -0.111 nan 8.300 nan 0.000 0.555 234 D N 2.965 123.500 120.400 0.224 0.000 2.488 234 D HA -0.001 4.659 4.640 0.033 0.000 0.238 234 D C -1.721 174.664 176.300 0.142 0.000 1.138 234 D CA -1.032 53.052 54.000 0.140 0.000 0.873 234 D CB 1.477 42.346 40.800 0.116 0.000 1.183 234 D HN 0.195 nan 8.370 nan 0.000 0.458 235 P HA -0.117 nan 4.420 nan 0.000 0.219 235 P C 0.789 178.138 177.300 0.082 0.000 1.146 235 P CA 1.154 64.313 63.100 0.098 0.000 0.808 235 P CB 0.177 31.928 31.700 0.086 0.000 0.779 236 A N -0.899 121.966 122.820 0.075 0.000 1.969 236 A HA -0.108 4.232 4.320 0.033 0.000 0.218 236 A C 2.223 179.842 177.584 0.059 0.000 1.169 236 A CA 1.576 53.649 52.037 0.059 0.000 0.635 236 A CB -1.442 17.590 19.000 0.053 0.000 0.810 236 A HN 0.050 nan 8.150 nan 0.000 0.445 237 V N -0.159 119.803 119.914 0.079 0.000 2.331 237 V HA 0.021 4.161 4.120 0.033 0.000 0.242 237 V C 0.718 176.844 176.094 0.054 0.000 1.034 237 V CA 0.962 63.304 62.300 0.070 0.000 1.027 237 V CB -0.275 31.614 31.823 0.110 0.000 0.667 237 V HN 0.434 nan 8.190 nan 0.000 0.457 238 I N 2.247 122.867 120.570 0.084 0.000 2.621 238 I HA 0.257 4.447 4.170 0.033 0.000 0.276 238 I C -1.840 174.331 176.117 0.090 0.000 1.118 238 I CA -1.964 59.380 61.300 0.073 0.000 1.159 238 I CB 0.865 38.917 38.000 0.088 0.000 1.357 238 I HN 0.208 nan 8.210 nan 0.000 0.513 239 P HA -0.009 nan 4.420 nan 0.000 0.231 239 P C 0.941 178.281 177.300 0.068 0.000 1.168 239 P CA 0.529 63.671 63.100 0.070 0.000 0.779 239 P CB 0.536 32.268 31.700 0.053 0.000 0.844 240 G N 0.012 108.849 108.800 0.063 0.000 2.916 240 G HA2 0.282 4.262 3.960 0.033 0.000 0.280 240 G HA3 0.282 4.262 3.960 0.033 0.000 0.280 240 G C -0.461 174.484 174.900 0.075 0.000 0.758 240 G CA 0.275 45.410 45.100 0.060 0.000 1.993 240 G HN 0.225 nan 8.290 nan 0.000 0.564 241 T N -0.136 114.465 114.554 0.078 0.000 2.886 241 T HA 0.338 4.708 4.350 0.033 0.000 0.330 241 T C 1.300 176.054 174.700 0.090 0.000 1.488 241 T CA 0.226 62.383 62.100 0.095 0.000 1.054 241 T CB 1.467 70.412 68.868 0.130 0.000 1.348 241 T HN 0.179 nan 8.240 nan 0.000 0.489 242 S N 1.698 117.452 115.700 0.089 0.000 2.353 242 S HA -0.010 4.480 4.470 0.033 0.000 0.222 242 S C 0.751 175.496 174.600 0.243 0.000 1.035 242 S CA 1.701 59.954 58.200 0.088 0.000 1.025 242 S CB -0.164 63.095 63.200 0.098 0.000 0.902 242 S HN 0.675 nan 8.310 nan 0.000 0.440 243 S N 3.068 118.921 115.700 0.254 0.000 2.252 243 S HA 0.422 4.912 4.470 0.033 0.000 0.187 243 S C -2.688 172.075 174.600 0.272 0.000 1.587 243 S CA -1.078 57.299 58.200 0.294 0.000 1.215 243 S CB 1.678 65.000 63.200 0.204 0.000 1.085 243 S HN 0.502 nan 8.310 nan 0.000 0.466 244 P HA 0.444 nan 4.420 nan 0.000 0.274 244 P C -0.606 176.767 177.300 0.122 0.000 1.231 244 P CA -0.265 62.932 63.100 0.161 0.000 0.790 244 P CB 0.852 32.632 31.700 0.134 0.000 0.951 245 E N 2.650 122.894 120.200 0.074 0.000 2.246 245 E HA 0.400 4.770 4.350 0.033 0.000 0.266 245 E C -2.419 174.201 176.600 0.033 0.000 0.880 245 E CA -2.842 53.576 56.400 0.030 0.000 0.762 245 E CB 1.336 31.006 29.700 -0.049 0.000 1.180 245 E HN 0.300 nan 8.360 nan 0.000 0.416 246 P HA 0.046 nan 4.420 nan 0.000 0.270 246 P C -0.810 176.509 177.300 0.030 0.000 1.227 246 P CA 0.142 63.265 63.100 0.038 0.000 0.788 246 P CB 0.392 32.113 31.700 0.036 0.000 0.926 247 D N -1.099 119.322 120.400 0.034 0.000 2.812 247 D HA -0.121 4.539 4.640 0.033 0.000 0.237 247 D C 0.748 177.060 176.300 0.020 0.000 1.162 247 D CA 1.296 55.313 54.000 0.028 0.000 0.740 247 D CB -1.559 39.255 40.800 0.023 0.000 1.000 247 D HN 0.640 nan 8.370 nan 0.000 0.416 248 G N -0.621 108.197 108.800 0.030 0.000 2.828 248 G HA2 0.674 4.654 3.960 0.033 0.000 0.244 248 G HA3 0.674 4.654 3.960 0.033 0.000 0.244 248 G C 0.327 175.236 174.900 0.015 0.000 1.365 248 G CA -0.947 44.158 45.100 0.009 0.000 1.041 248 G HN 0.204 nan 8.290 nan 0.000 0.560 249 L N 0.996 122.198 121.223 -0.035 0.000 2.456 249 L HA 0.273 4.633 4.340 0.033 0.000 0.272 249 L C 1.394 178.370 176.870 0.177 0.000 1.189 249 L CA -0.522 54.304 54.840 -0.024 0.000 0.846 249 L CB 0.758 42.650 42.059 -0.278 0.000 1.111 249 L HN 0.684 nan 8.230 nan 0.000 0.475 250 T N -1.581 113.080 114.554 0.178 0.000 2.816 250 T HA 0.064 4.434 4.350 0.033 0.000 0.282 250 T C 0.867 175.795 174.700 0.381 0.000 0.993 250 T CA -0.321 61.922 62.100 0.237 0.000 0.994 250 T CB 0.639 69.600 68.868 0.155 0.000 1.025 250 T HN 0.543 nan 8.240 nan 0.000 0.529 251 Y N 1.228 121.632 120.300 0.173 0.000 2.165 251 Y HA -0.046 4.524 4.550 0.034 0.000 0.286 251 Y C 2.685 178.673 175.900 0.147 0.000 1.155 251 Y CA 1.977 60.128 58.100 0.085 0.000 1.164 251 Y CB -0.887 37.518 38.460 -0.092 0.000 0.978 251 Y HN 0.805 nan 8.280 nan 0.000 0.513 252 A N 0.245 123.268 122.820 0.339 0.000 1.908 252 A HA -0.274 4.066 4.320 0.033 0.000 0.218 252 A C 2.082 179.728 177.584 0.103 0.000 1.181 252 A CA 2.060 54.226 52.037 0.215 0.000 0.627 252 A CB -0.789 18.304 19.000 0.156 0.000 0.818 252 A HN 0.687 nan 8.150 nan 0.000 0.445 253 Q N -0.887 118.970 119.800 0.094 0.000 2.050 253 Q HA -0.090 4.270 4.340 0.033 0.000 0.202 253 Q C 2.269 178.259 176.000 -0.016 0.000 0.980 253 Q CA 1.237 57.058 55.803 0.030 0.000 0.840 253 Q CB -0.476 28.272 28.738 0.016 0.000 0.898 253 Q HN 0.681 nan 8.270 nan 0.000 0.424 254 G N 0.783 109.589 108.800 0.009 0.000 2.418 254 G HA2 -0.294 3.686 3.960 0.033 0.000 0.217 254 G HA3 -0.294 3.686 3.960 0.033 0.000 0.217 254 G C 1.372 176.222 174.900 -0.083 0.000 1.158 254 G CA 1.005 46.053 45.100 -0.086 0.000 0.771 254 G HN 0.188 nan 8.290 nan 0.000 0.545 255 M N 0.639 120.183 119.600 -0.093 0.000 2.159 255 M HA 0.115 4.615 4.480 0.033 0.000 0.263 255 M C 2.336 178.587 176.300 -0.082 0.000 1.063 255 M CA 1.352 56.566 55.300 -0.143 0.000 1.110 255 M CB -0.288 32.215 32.600 -0.161 0.000 1.374 255 M HN 0.142 nan 8.290 nan 0.000 0.411 256 K N -0.451 119.923 120.400 -0.043 0.000 2.097 256 K HA -0.098 4.242 4.320 0.033 0.000 0.206 256 K C 1.912 178.478 176.600 -0.057 0.000 1.049 256 K CA 1.588 57.856 56.287 -0.031 0.000 0.933 256 K CB -0.340 32.154 32.500 -0.011 0.000 0.717 256 K HN 0.387 nan 8.250 nan 0.000 0.442 257 I N 1.080 121.602 120.570 -0.081 0.000 2.202 257 I HA -0.282 3.908 4.170 0.033 0.000 0.242 257 I C 2.171 178.211 176.117 -0.129 0.000 1.091 257 I CA 1.165 62.410 61.300 -0.092 0.000 1.368 257 I CB -0.223 37.711 38.000 -0.110 0.000 1.058 257 I HN 0.108 nan 8.210 nan 0.000 0.410 258 L N 0.451 121.539 121.223 -0.224 0.000 2.046 258 L HA -0.190 4.170 4.340 0.033 0.000 0.208 258 L C 2.874 179.634 176.870 -0.185 0.000 1.077 258 L CA 1.321 55.919 54.840 -0.404 0.000 0.747 258 L CB -0.779 40.976 42.059 -0.507 0.000 0.896 258 L HN 0.240 nan 8.230 nan 0.000 0.432 259 A N 0.154 122.909 122.820 -0.108 0.000 1.877 259 A HA -0.188 4.153 4.320 0.033 0.000 0.216 259 A C 2.549 180.096 177.584 -0.062 0.000 1.186 259 A CA 1.828 53.833 52.037 -0.052 0.000 0.620 259 A CB -0.736 18.247 19.000 -0.028 0.000 0.822 259 A HN 0.403 nan 8.150 nan 0.000 0.443 260 A N -0.129 122.659 122.820 -0.052 0.000 1.877 260 A HA 0.129 4.469 4.320 0.033 0.000 0.216 260 A C 2.536 180.104 177.584 -0.027 0.000 1.186 260 A CA 2.296 54.304 52.037 -0.049 0.000 0.620 260 A CB -1.115 17.866 19.000 -0.032 0.000 0.822 260 A HN 1.111 nan 8.150 nan 0.000 0.443 261 A N -0.279 122.567 122.820 0.043 0.000 1.902 261 A HA 0.172 4.512 4.320 0.033 0.000 0.217 261 A C 2.443 180.111 177.584 0.141 0.000 1.181 261 A CA 2.029 54.146 52.037 0.134 0.000 0.623 261 A CB -0.937 18.266 19.000 0.338 0.000 0.818 261 A HN 1.120 nan 8.150 nan 0.000 0.443 262 A N -0.611 122.326 122.820 0.196 0.000 2.067 262 A HA 0.295 4.635 4.320 0.033 0.000 0.219 262 A C 2.251 179.780 177.584 -0.091 0.000 1.158 262 A CA 1.624 53.733 52.037 0.122 0.000 0.661 262 A CB -0.587 18.522 19.000 0.182 0.000 0.801 262 A HN 0.969 nan 8.150 nan 0.000 0.452 263 A N -0.576 122.107 122.820 -0.230 0.000 2.081 263 A HA 0.036 4.376 4.320 0.033 0.000 0.214 263 A C 1.542 179.019 177.584 -0.178 0.000 1.158 263 A CA 0.933 52.682 52.037 -0.480 0.000 0.724 263 A CB -0.129 18.517 19.000 -0.589 0.000 0.826 263 A HN 0.500 nan 8.150 nan 0.000 0.463 264 N N 0.051 118.691 118.700 -0.100 0.000 2.184 264 N HA 0.109 4.869 4.740 0.033 0.000 0.206 264 N C -0.660 174.811 175.510 -0.066 0.000 1.151 264 N CA 0.064 53.077 53.050 -0.062 0.000 0.878 264 N CB 0.464 38.918 38.487 -0.055 0.000 1.014 264 N HN 0.447 nan 8.380 nan 0.000 0.512 265 N N -0.258 118.398 118.700 -0.073 0.000 2.774 265 N HA 0.238 4.998 4.740 0.033 0.000 0.264 265 N C -1.022 174.428 175.510 -0.101 0.000 1.415 265 N CA -0.270 52.720 53.050 -0.100 0.000 0.815 265 N CB 1.432 39.838 38.487 -0.135 0.000 1.514 265 N HN -0.281 nan 8.380 nan 0.000 0.523 266 T N 0.979 115.467 114.554 -0.111 0.000 2.762 266 T HA 0.271 4.641 4.350 0.033 0.000 0.303 266 T C 0.190 174.804 174.700 -0.144 0.000 0.977 266 T CA -0.406 61.633 62.100 -0.102 0.000 0.961 266 T CB 0.289 69.117 68.868 -0.067 0.000 0.944 266 T HN 0.124 nan 8.240 nan 0.000 0.481 267 V N 5.310 125.113 119.914 -0.185 0.000 2.455 267 V HA 0.089 4.229 4.120 0.033 0.000 0.273 267 V C 1.465 177.476 176.094 -0.137 0.000 1.045 267 V CA -0.084 62.055 62.300 -0.268 0.000 0.976 267 V CB 0.882 32.532 31.823 -0.288 0.000 0.993 267 V HN 0.853 nan 8.190 nan 0.000 0.475 268 V N 1.961 121.832 119.914 -0.071 0.000 3.660 268 V HA 0.744 4.884 4.120 0.033 0.000 0.276 268 V C 0.726 176.976 176.094 0.261 0.000 1.317 268 V CA 0.831 63.211 62.300 0.134 0.000 1.097 268 V CB -0.123 31.868 31.823 0.279 0.000 0.863 268 V HN 1.027 nan 8.190 nan 0.000 0.438 269 G N -0.384 108.439 108.800 0.038 0.000 2.328 269 G HA2 0.532 4.512 3.960 0.033 0.000 0.295 269 G HA3 0.532 4.512 3.960 0.033 0.000 0.295 269 G C -2.156 172.557 174.900 -0.312 0.000 1.413 269 G CA -0.138 44.974 45.100 0.019 0.000 0.817 269 G HN 0.654 nan 8.290 nan 0.000 0.546 270 L N 0.454 121.511 121.223 -0.277 0.000 2.505 270 L HA 0.730 5.090 4.340 0.033 0.000 0.259 270 L C -1.865 174.948 176.870 -0.095 0.000 0.952 270 L CA -0.836 53.857 54.840 -0.245 0.000 0.840 270 L CB 2.451 44.525 42.059 0.025 0.000 1.358 270 L HN 0.912 nan 8.230 nan 0.000 0.409 271 D N 4.043 124.425 120.400 -0.029 0.000 2.575 271 D HA 0.461 5.121 4.640 0.033 0.000 0.236 271 D C -1.511 174.851 176.300 0.103 0.000 1.075 271 D CA -0.524 53.577 54.000 0.170 0.000 0.860 271 D CB 2.300 43.306 40.800 0.344 0.000 1.475 271 D HN 0.434 nan 8.370 nan 0.000 0.474 272 L N 2.539 123.818 121.223 0.095 0.000 2.372 272 L HA 0.605 4.965 4.340 0.033 0.000 0.273 272 L C -0.996 175.907 176.870 0.056 0.000 0.989 272 L CA -0.735 54.146 54.840 0.069 0.000 0.841 272 L CB 0.783 42.883 42.059 0.069 0.000 1.225 272 L HN 0.655 nan 8.230 nan 0.000 0.414 273 V N 2.169 122.084 119.914 0.001 0.000 3.113 273 V HA 0.725 4.865 4.120 0.033 0.000 0.316 273 V C 0.245 176.335 176.094 -0.007 0.000 1.125 273 V CA -0.538 61.745 62.300 -0.029 0.000 1.026 273 V CB 1.987 33.708 31.823 -0.170 0.000 1.080 273 V HN 0.762 nan 8.190 nan 0.000 0.444 274 E N -0.553 119.665 120.200 0.030 0.000 3.628 274 E HA -0.190 4.180 4.350 0.033 0.000 0.309 274 E C -0.115 176.535 176.600 0.083 0.000 0.839 274 E CA 1.008 57.448 56.400 0.067 0.000 1.123 274 E CB -1.094 28.656 29.700 0.084 0.000 1.568 274 E HN 0.776 nan 8.360 nan 0.000 0.440 275 L N 0.623 121.895 121.223 0.081 0.000 2.410 275 L HA 0.325 4.685 4.340 0.033 0.000 0.273 275 L C 0.195 177.117 176.870 0.087 0.000 1.152 275 L CA 0.533 55.426 54.840 0.088 0.000 0.855 275 L CB 0.566 42.678 42.059 0.089 0.000 1.129 275 L HN 0.129 nan 8.230 nan 0.000 0.463 276 A N 6.692 129.563 122.820 0.084 0.000 2.709 276 A HA 0.497 4.837 4.320 0.033 0.000 0.332 276 A C -2.023 175.612 177.584 0.086 0.000 1.241 276 A CA -1.227 50.861 52.037 0.086 0.000 0.782 276 A CB 0.658 19.693 19.000 0.059 0.000 1.109 276 A HN 0.614 nan 8.150 nan 0.000 0.472 277 P HA -0.212 nan 4.420 nan 0.000 0.216 277 P C 1.379 178.708 177.300 0.049 0.000 1.150 277 P CA 1.635 64.780 63.100 0.076 0.000 0.843 277 P CB 0.061 31.816 31.700 0.091 0.000 0.787 278 N N 0.112 118.853 118.700 0.068 0.000 2.443 278 N HA -0.127 4.633 4.740 0.033 0.000 0.184 278 N C 1.228 176.748 175.510 0.017 0.000 1.037 278 N CA 1.088 54.156 53.050 0.030 0.000 0.896 278 N CB -1.145 37.383 38.487 0.069 0.000 0.959 278 N HN 0.265 nan 8.380 nan 0.000 0.442 279 L N -0.506 120.732 121.223 0.025 0.000 2.628 279 L HA 0.223 4.583 4.340 0.033 0.000 0.229 279 L C -0.109 176.771 176.870 0.018 0.000 1.137 279 L CA 0.007 54.854 54.840 0.012 0.000 0.909 279 L CB -0.038 42.025 42.059 0.007 0.000 1.137 279 L HN -0.038 nan 8.230 nan 0.000 0.470 280 D N 0.489 120.900 120.400 0.019 0.000 2.363 280 D HA 0.176 4.836 4.640 0.033 0.000 0.258 280 D C -1.758 174.547 176.300 0.007 0.000 1.259 280 D CA -1.663 52.347 54.000 0.017 0.000 0.921 280 D CB 1.526 42.341 40.800 0.025 0.000 1.201 280 D HN -0.157 nan 8.370 nan 0.000 0.524 281 P HA -0.077 nan 4.420 nan 0.000 0.234 281 P C 1.081 178.377 177.300 -0.007 0.000 1.167 281 P CA 0.715 63.810 63.100 -0.007 0.000 0.763 281 P CB 0.046 31.740 31.700 -0.009 0.000 0.835 282 T N -4.924 109.629 114.554 -0.002 0.000 3.067 282 T HA 0.219 4.589 4.350 0.033 0.000 0.261 282 T C 1.713 176.410 174.700 -0.005 0.000 1.110 282 T CA 0.893 62.990 62.100 -0.005 0.000 1.113 282 T CB -1.006 67.861 68.868 -0.002 0.000 0.917 282 T HN 0.206 nan 8.240 nan 0.000 0.499 283 G N 2.600 111.400 108.800 -0.001 0.000 2.189 283 G HA2 -0.418 3.562 3.960 0.033 0.000 0.267 283 G HA3 -0.418 3.562 3.960 0.033 0.000 0.267 283 G C 1.059 175.960 174.900 0.001 0.000 0.975 283 G CA 0.741 45.842 45.100 0.002 0.000 0.644 283 G HN 0.834 nan 8.290 nan 0.000 0.537 284 R N 0.270 120.768 120.500 -0.003 0.000 2.115 284 R HA 0.140 4.500 4.340 0.033 0.000 0.230 284 R C 2.333 178.629 176.300 -0.007 0.000 1.111 284 R CA 1.827 57.920 56.100 -0.011 0.000 0.976 284 R CB -0.611 29.680 30.300 -0.016 0.000 0.870 284 R HN 0.292 nan 8.270 nan 0.000 0.445 285 S N 1.833 117.538 115.700 0.008 0.000 2.353 285 S HA -0.178 4.312 4.470 0.033 0.000 0.222 285 S C 1.823 176.435 174.600 0.020 0.000 1.035 285 S CA 1.748 59.958 58.200 0.016 0.000 1.025 285 S CB -0.227 62.994 63.200 0.035 0.000 0.902 285 S HN 0.627 nan 8.310 nan 0.000 0.440 286 E N 1.576 121.795 120.200 0.032 0.000 2.150 286 E HA -0.082 4.288 4.350 0.033 0.000 0.193 286 E C 2.087 178.710 176.600 0.038 0.000 0.985 286 E CA 0.747 57.175 56.400 0.047 0.000 0.814 286 E CB -0.657 29.077 29.700 0.057 0.000 0.752 286 E HN 0.443 nan 8.360 nan 0.000 0.466 287 L N 0.073 121.306 121.223 0.016 0.000 2.017 287 L HA -0.184 4.176 4.340 0.033 0.000 0.208 287 L C 2.607 179.473 176.870 -0.006 0.000 1.073 287 L CA 0.781 55.622 54.840 0.001 0.000 0.745 287 L CB -0.377 41.672 42.059 -0.017 0.000 0.894 287 L HN 0.105 nan 8.230 nan 0.000 0.432 288 L N -1.210 120.002 121.223 -0.017 0.000 2.093 288 L HA -0.153 4.207 4.340 0.033 0.000 0.208 288 L C 2.415 179.335 176.870 0.083 0.000 1.085 288 L CA 1.594 56.429 54.840 -0.009 0.000 0.755 288 L CB -0.580 41.458 42.059 -0.035 0.000 0.904 288 L HN 0.233 nan 8.230 nan 0.000 0.435 289 M N -1.470 118.149 119.600 0.033 0.000 2.349 289 M HA 0.015 4.515 4.480 0.033 0.000 0.266 289 M C 2.363 178.723 176.300 0.100 0.000 1.076 289 M CA 1.289 56.609 55.300 0.033 0.000 1.126 289 M CB -1.321 31.297 32.600 0.029 0.000 1.392 289 M HN 0.262 nan 8.290 nan 0.000 0.440 290 A N 0.193 123.080 122.820 0.111 0.000 1.898 290 A HA -0.161 4.179 4.320 0.033 0.000 0.216 290 A C 2.378 180.040 177.584 0.129 0.000 1.181 290 A CA 1.599 53.731 52.037 0.159 0.000 0.620 290 A CB -0.641 18.420 19.000 0.101 0.000 0.819 290 A HN 0.465 nan 8.150 nan 0.000 0.442 291 R N -0.684 119.864 120.500 0.081 0.000 2.081 291 R HA -0.110 4.250 4.340 0.033 0.000 0.235 291 R C 2.030 178.404 176.300 0.124 0.000 1.131 291 R CA 1.620 57.753 56.100 0.054 0.000 0.960 291 R CB -0.434 29.865 30.300 -0.002 0.000 0.856 291 R HN 0.418 nan 8.270 nan 0.000 0.436 292 L N 0.714 122.044 121.223 0.178 0.000 2.042 292 L HA -0.162 4.198 4.340 0.033 0.000 0.210 292 L C 2.132 179.040 176.870 0.062 0.000 1.076 292 L CA 1.466 56.342 54.840 0.059 0.000 0.749 292 L CB -0.245 41.739 42.059 -0.124 0.000 0.893 292 L HN 0.018 nan 8.230 nan 0.000 0.432 293 V N -0.770 119.223 119.914 0.132 0.000 2.295 293 V HA -0.302 3.838 4.120 0.033 0.000 0.246 293 V C 2.543 178.785 176.094 0.247 0.000 1.049 293 V CA 1.847 64.266 62.300 0.199 0.000 1.024 293 V CB -0.545 31.468 31.823 0.317 0.000 0.648 293 V HN 0.399 nan 8.190 nan 0.000 0.447 294 M N -0.439 119.301 119.600 0.233 0.000 2.117 294 M HA -0.157 4.343 4.480 0.033 0.000 0.262 294 M C 2.165 178.527 176.300 0.103 0.000 1.065 294 M CA 1.627 57.056 55.300 0.215 0.000 1.114 294 M CB -1.254 31.422 32.600 0.126 0.000 1.361 294 M HN 0.491 nan 8.290 nan 0.000 0.408 295 E N -0.287 119.918 120.200 0.008 0.000 2.106 295 E HA -0.141 4.229 4.350 0.033 0.000 0.192 295 E C 1.692 178.333 176.600 0.069 0.000 0.984 295 E CA 1.574 57.967 56.400 -0.012 0.000 0.806 295 E CB 0.207 29.913 29.700 0.010 0.000 0.750 295 E HN 0.418 nan 8.360 nan 0.000 0.458 296 T N 1.326 115.926 114.554 0.078 0.000 2.746 296 T HA -0.132 4.238 4.350 0.033 0.000 0.267 296 T C 1.831 176.648 174.700 0.195 0.000 1.039 296 T CA 1.075 63.224 62.100 0.081 0.000 1.142 296 T CB -0.165 68.719 68.868 0.027 0.000 0.866 296 T HN 0.162 nan 8.240 nan 0.000 0.444 297 L N 0.387 121.770 121.223 0.267 0.000 2.083 297 L HA -0.124 4.236 4.340 0.033 0.000 0.209 297 L C 2.884 180.021 176.870 0.445 0.000 1.083 297 L CA 0.816 55.900 54.840 0.406 0.000 0.752 297 L CB -0.728 41.609 42.059 0.463 0.000 0.899 297 L HN 0.389 nan 8.230 nan 0.000 0.433 298 C N -0.200 119.293 119.300 0.320 0.000 2.413 298 C HA -0.131 4.349 4.460 0.033 0.000 0.276 298 C C 2.761 177.922 174.990 0.285 0.000 1.236 298 C CA 0.578 59.772 59.018 0.293 0.000 1.735 298 C CB -0.669 27.179 27.740 0.181 0.000 2.031 298 C HN 0.509 nan 8.230 nan 0.000 0.474 299 E N 0.548 120.887 120.200 0.231 0.000 2.072 299 E HA -0.129 4.241 4.350 0.033 0.000 0.191 299 E C 2.305 179.064 176.600 0.265 0.000 0.985 299 E CA 1.008 57.544 56.400 0.228 0.000 0.801 299 E CB -0.652 29.125 29.700 0.129 0.000 0.750 299 E HN 0.510 nan 8.360 nan 0.000 0.452 300 V N 0.722 120.773 119.914 0.228 0.000 2.295 300 V HA -0.223 3.917 4.120 0.033 0.000 0.246 300 V C 2.032 178.122 176.094 -0.006 0.000 1.049 300 V CA 1.620 63.982 62.300 0.102 0.000 1.024 300 V CB -0.594 31.256 31.823 0.044 0.000 0.648 300 V HN 0.123 nan 8.190 nan 0.000 0.447 301 F N -0.056 119.985 119.950 0.151 0.000 2.748 301 F HA -0.000 4.547 4.527 0.033 0.000 0.299 301 F C 1.939 177.799 175.800 0.100 0.000 1.154 301 F CA 0.780 58.850 58.000 0.116 0.000 1.446 301 F CB -0.305 38.761 39.000 0.110 0.000 1.112 301 F HN 0.178 nan 8.300 nan 0.000 0.584 302 D N -1.349 119.199 120.400 0.247 0.000 2.289 302 D HA -0.053 4.607 4.640 0.033 0.000 0.207 302 D C 0.414 176.601 176.300 -0.189 0.000 0.966 302 D CA 1.128 55.171 54.000 0.071 0.000 0.868 302 D CB -0.089 40.779 40.800 0.114 0.000 0.943 302 D HN 0.279 nan 8.370 nan 0.000 0.514 303 H N -1.005 118.088 119.070 0.038 0.000 2.551 303 H HA 0.360 4.937 4.556 0.034 0.000 0.238 303 H C -0.746 174.562 175.328 -0.034 0.000 1.345 303 H CA -0.431 55.622 56.048 0.008 0.000 1.105 303 H CB 0.344 30.112 29.762 0.010 0.000 1.805 303 H HN -0.239 nan 8.280 nan 0.000 0.553 304 V N 2.317 122.245 119.914 0.023 0.000 2.432 304 V HA 0.180 4.320 4.120 0.033 0.000 0.275 304 V C 0.088 176.177 176.094 -0.008 0.000 1.043 304 V CA -0.569 61.709 62.300 -0.036 0.000 0.925 304 V CB 0.818 32.599 31.823 -0.070 0.000 0.985 304 V HN 0.276 nan 8.190 nan 0.000 0.466 305 L N 0.000 121.214 121.223 -0.016 0.000 2.949 305 L HA 0.000 4.360 4.340 0.033 0.000 0.249 305 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 305 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502