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 1x9i_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQLLQDYLNW ENYILRRVDF PTSYVVEGEV VRIEAMPRLY ISGMGGSGVV DATA SEQUENCE ADLIRDFSLT WNWEVEVIAV KDYFLKARDG LLIAVSYSGN TIETLYTVEY DATA SEQUENCE AKRRRIPAVA ITTGGRLAQM GVPTVIVPKA SAPRAALPQL LTAALHVVAK DATA SEQUENCE VYGIDVKIPE GLEPPNEALI HKLVEEFQKR PTIIAAESMR GVAYRVKNEF DATA SEQUENCE NENAKIEPSV EILPEAHHNW IEGSERAVVA LTSPHIPKEH QERVKATVEI DATA SEQUENCE VGGSIYAVEM HPKGVLSFLR DVGIASVKLA EIRGVNPLAT PRIDALKRRL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 Q N 3.549 123.347 119.800 -0.003 0.000 2.050 3 Q HA -0.057 4.279 4.340 -0.007 0.000 0.202 3 Q C 1.609 177.597 176.000 -0.020 0.000 0.980 3 Q CA 1.803 57.603 55.803 -0.004 0.000 0.840 3 Q CB -0.113 28.621 28.738 -0.007 0.000 0.898 3 Q HN 0.891 nan 8.270 nan 0.000 0.424 4 L N 0.085 121.288 121.223 -0.034 0.000 2.017 4 L HA -0.216 4.120 4.340 -0.007 0.000 0.208 4 L C 2.400 179.241 176.870 -0.049 0.000 1.073 4 L CA 0.605 55.396 54.840 -0.081 0.000 0.745 4 L CB -0.319 41.729 42.059 -0.019 0.000 0.894 4 L HN 0.341 nan 8.230 nan 0.000 0.432 5 L N -0.214 121.027 121.223 0.031 0.000 2.046 5 L HA -0.273 4.063 4.340 -0.007 0.000 0.208 5 L C 2.544 179.416 176.870 0.003 0.000 1.077 5 L CA 1.712 56.583 54.840 0.051 0.000 0.747 5 L CB -0.817 41.249 42.059 0.012 0.000 0.896 5 L HN 0.313 nan 8.230 nan 0.000 0.432 6 Q N -0.890 118.907 119.800 -0.006 0.000 2.112 6 Q HA -0.247 4.088 4.340 -0.007 0.000 0.206 6 Q C 1.692 177.689 176.000 -0.005 0.000 0.987 6 Q CA 2.046 57.848 55.803 -0.001 0.000 0.858 6 Q CB 0.008 28.758 28.738 0.019 0.000 0.905 6 Q HN 0.548 nan 8.270 nan 0.000 0.420 7 D N -0.656 119.740 120.400 -0.007 0.000 2.078 7 D HA -0.168 4.468 4.640 -0.007 0.000 0.193 7 D C 1.798 178.023 176.300 -0.126 0.000 0.990 7 D CA 1.340 55.370 54.000 0.050 0.000 0.827 7 D CB -0.633 40.203 40.800 0.059 0.000 0.975 7 D HN 0.391 nan 8.370 nan 0.000 0.451 8 Y N 0.919 121.051 120.300 -0.280 0.000 2.165 8 Y HA -0.129 4.417 4.550 -0.006 0.000 0.286 8 Y C 2.520 178.121 175.900 -0.498 0.000 1.155 8 Y CA 0.473 58.119 58.100 -0.756 0.000 1.164 8 Y CB -0.306 37.736 38.460 -0.697 0.000 0.978 8 Y HN -0.065 nan 8.280 nan 0.000 0.513 9 L N -0.115 121.037 121.223 -0.119 0.000 2.362 9 L HA -0.188 4.148 4.340 -0.007 0.000 0.219 9 L C 1.047 177.866 176.870 -0.086 0.000 1.134 9 L CA 0.931 55.716 54.840 -0.091 0.000 0.807 9 L CB -0.287 41.738 42.059 -0.057 0.000 0.927 9 L HN 0.334 nan 8.230 nan 0.000 0.447 10 N N -1.769 116.848 118.700 -0.138 0.000 2.235 10 N HA -0.019 4.717 4.740 -0.007 0.000 0.231 10 N C 0.960 176.252 175.510 -0.363 0.000 1.177 10 N CA -0.093 52.829 53.050 -0.212 0.000 0.874 10 N CB 0.360 38.714 38.487 -0.223 0.000 1.097 10 N HN 0.277 nan 8.380 nan 0.000 0.518 11 W N 2.957 124.002 121.300 -0.425 0.000 2.350 11 W HA -0.134 4.521 4.660 -0.007 0.000 0.289 11 W C 2.150 178.552 176.519 -0.196 0.000 1.215 11 W CA 0.901 58.033 57.345 -0.355 0.000 1.236 11 W CB -0.220 29.194 29.460 -0.077 0.000 1.130 11 W HN 0.262 nan 8.180 nan 0.000 0.541 12 E N -0.676 119.576 120.200 0.087 0.000 2.204 12 E HA -0.198 4.148 4.350 -0.007 0.000 0.195 12 E C 1.129 177.751 176.600 0.038 0.000 0.990 12 E CA 1.181 57.621 56.400 0.066 0.000 0.821 12 E CB -1.089 28.648 29.700 0.062 0.000 0.750 12 E HN 0.326 nan 8.360 nan 0.000 0.477 13 N N 0.062 118.751 118.700 -0.019 0.000 2.461 13 N HA -0.008 4.728 4.740 -0.007 0.000 0.188 13 N C 0.781 176.442 175.510 0.252 0.000 1.134 13 N CA 0.420 53.508 53.050 0.064 0.000 0.878 13 N CB -0.007 38.505 38.487 0.042 0.000 0.972 13 N HN 0.467 nan 8.380 nan 0.000 0.456 14 Y N 0.104 120.431 120.300 0.044 0.000 2.458 14 Y HA 0.319 4.865 4.550 -0.007 0.000 0.256 14 Y C 0.752 176.634 175.900 -0.029 0.000 1.159 14 Y CA -0.697 57.399 58.100 -0.006 0.000 1.261 14 Y CB 0.810 39.233 38.460 -0.061 0.000 1.119 14 Y HN -0.147 nan 8.280 nan 0.000 0.524 15 I N 2.407 123.057 120.570 0.133 0.000 2.618 15 I HA -0.071 4.095 4.170 -0.007 0.000 0.284 15 I C -0.257 175.922 176.117 0.102 0.000 1.146 15 I CA 0.317 61.668 61.300 0.086 0.000 1.425 15 I CB 0.589 38.632 38.000 0.070 0.000 1.383 15 I HN 0.020 nan 8.210 nan 0.000 0.562 16 L N 7.229 128.524 121.223 0.119 0.000 2.312 16 L HA 0.357 4.692 4.340 -0.007 0.000 0.281 16 L C 1.202 178.203 176.870 0.218 0.000 1.070 16 L CA -0.704 54.215 54.840 0.132 0.000 0.805 16 L CB 1.071 43.211 42.059 0.135 0.000 1.174 16 L HN 0.588 nan 8.230 nan 0.000 0.434 17 R N 2.409 122.961 120.500 0.087 0.000 2.254 17 R HA 0.163 4.499 4.340 -0.007 0.000 0.195 17 R C 0.195 176.372 176.300 -0.204 0.000 0.957 17 R CA 0.322 56.463 56.100 0.069 0.000 1.024 17 R CB 0.115 30.429 30.300 0.024 0.000 0.952 17 R HN 0.706 nan 8.270 nan 0.000 0.484 18 R N -1.267 118.962 120.500 -0.452 0.000 2.741 18 R HA 0.466 4.801 4.340 -0.007 0.000 0.276 18 R C -1.073 174.962 176.300 -0.443 0.000 1.028 18 R CA -0.824 54.854 56.100 -0.703 0.000 0.865 18 R CB 1.155 31.275 30.300 -0.300 0.000 1.268 18 R HN -0.138 nan 8.270 nan 0.000 0.475 19 V N -2.204 117.538 119.914 -0.287 0.000 3.130 19 V HA 0.746 4.862 4.120 -0.007 0.000 0.310 19 V C -1.524 174.570 176.094 -0.001 0.000 1.158 19 V CA -0.788 61.488 62.300 -0.039 0.000 1.029 19 V CB 2.292 34.190 31.823 0.125 0.000 1.057 19 V HN 0.904 nan 8.190 nan 0.000 0.436 20 D N 1.855 122.288 120.400 0.054 0.000 2.896 20 D HA 0.818 5.454 4.640 -0.007 0.000 0.241 20 D C -1.167 175.203 176.300 0.117 0.000 1.188 20 D CA -0.022 53.966 54.000 -0.019 0.000 0.879 20 D CB 2.206 42.976 40.800 -0.050 0.000 1.553 20 D HN 0.851 nan 8.370 nan 0.000 0.515 21 F N -0.453 119.480 119.950 -0.029 0.000 2.665 21 F HA 0.648 5.170 4.527 -0.007 0.000 0.308 21 F C -2.903 172.886 175.800 -0.018 0.000 1.112 21 F CA -2.144 55.839 58.000 -0.029 0.000 0.972 21 F CB 0.308 39.289 39.000 -0.032 0.000 1.295 21 F HN 0.034 nan 8.300 nan 0.000 0.440 22 P HA 0.217 nan 4.420 nan 0.000 0.275 22 P C 0.273 177.674 177.300 0.168 0.000 1.228 22 P CA -0.263 62.873 63.100 0.059 0.000 0.786 22 P CB 1.532 33.282 31.700 0.083 0.000 0.927 23 T N -2.621 111.988 114.554 0.092 0.000 3.086 23 T HA 0.198 4.544 4.350 -0.007 0.000 0.250 23 T C 0.518 175.336 174.700 0.196 0.000 1.074 23 T CA -0.064 62.133 62.100 0.162 0.000 0.988 23 T CB -0.119 68.782 68.868 0.055 0.000 0.988 23 T HN 0.317 nan 8.240 nan 0.000 0.530 24 S N 0.847 116.661 115.700 0.190 0.000 2.548 24 S HA 0.759 5.225 4.470 -0.007 0.000 0.286 24 S C -1.407 173.362 174.600 0.282 0.000 1.098 24 S CA -0.989 57.319 58.200 0.179 0.000 0.930 24 S CB 1.626 64.864 63.200 0.063 0.000 1.070 24 S HN 0.641 nan 8.310 nan 0.000 0.480 25 Y N -1.633 118.682 120.300 0.025 0.000 2.764 25 Y HA 0.837 5.382 4.550 -0.007 0.000 0.331 25 Y C -1.784 174.123 175.900 0.012 0.000 1.280 25 Y CA -1.416 56.696 58.100 0.021 0.000 1.065 25 Y CB 0.648 39.125 38.460 0.028 0.000 1.319 25 Y HN 0.345 nan 8.280 nan 0.000 0.453 26 V N 2.051 122.005 119.914 0.066 0.000 2.540 26 V HA 0.660 4.776 4.120 -0.007 0.000 0.302 26 V C -0.993 175.111 176.094 0.017 0.000 1.035 26 V CA -0.798 61.480 62.300 -0.037 0.000 0.873 26 V CB 1.476 33.301 31.823 0.003 0.000 0.992 26 V HN 0.670 nan 8.190 nan 0.000 0.428 27 V N 3.753 123.634 119.914 -0.056 0.000 2.483 27 V HA 0.515 4.631 4.120 -0.007 0.000 0.297 27 V C 0.154 176.234 176.094 -0.024 0.000 1.027 27 V CA -0.609 61.689 62.300 -0.003 0.000 0.855 27 V CB 1.575 33.398 31.823 -0.001 0.000 0.995 27 V HN 0.978 nan 8.190 nan 0.000 0.424 28 E N 3.520 123.716 120.200 -0.007 0.000 2.360 28 E HA -0.274 4.072 4.350 -0.007 0.000 0.238 28 E C 1.231 177.818 176.600 -0.022 0.000 1.186 28 E CA 1.020 57.411 56.400 -0.015 0.000 0.719 28 E CB -1.291 28.397 29.700 -0.020 0.000 1.236 28 E HN 1.658 nan 8.360 nan 0.000 0.386 29 G N 0.023 108.811 108.800 -0.020 0.000 2.148 29 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.254 29 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.254 29 G C -0.044 174.835 174.900 -0.035 0.000 0.981 29 G CA 0.822 45.909 45.100 -0.022 0.000 0.670 29 G HN 0.382 nan 8.290 nan 0.000 0.528 30 E N -0.328 119.841 120.200 -0.052 0.000 2.224 30 E HA 0.500 4.846 4.350 -0.007 0.000 0.265 30 E C 0.074 176.607 176.600 -0.111 0.000 0.878 30 E CA -1.051 55.306 56.400 -0.071 0.000 0.759 30 E CB 2.684 32.342 29.700 -0.071 0.000 1.164 30 E HN 0.079 nan 8.360 nan 0.000 0.414 31 V N 3.105 122.956 119.914 -0.106 0.000 2.673 31 V HA 0.040 4.156 4.120 -0.007 0.000 0.303 31 V C 0.060 176.026 176.094 -0.214 0.000 1.046 31 V CA 0.090 62.303 62.300 -0.146 0.000 1.126 31 V CB 0.810 32.579 31.823 -0.090 0.000 0.934 31 V HN 0.401 nan 8.190 nan 0.000 0.487 32 V N 6.295 125.981 119.914 -0.381 0.000 2.604 32 V HA 0.570 4.685 4.120 -0.007 0.000 0.305 32 V C -0.080 175.822 176.094 -0.320 0.000 1.043 32 V CA -0.918 61.117 62.300 -0.442 0.000 0.888 32 V CB 2.053 33.374 31.823 -0.838 0.000 0.995 32 V HN 0.830 nan 8.190 nan 0.000 0.429 33 R N 3.863 124.295 120.500 -0.114 0.000 2.494 33 R HA 0.573 4.909 4.340 -0.007 0.000 0.305 33 R C -1.105 175.249 176.300 0.090 0.000 0.959 33 R CA -0.914 55.194 56.100 0.012 0.000 0.864 33 R CB 1.972 32.272 30.300 -0.001 0.000 1.159 33 R HN 0.484 nan 8.270 nan 0.000 0.446 34 I N 3.561 124.237 120.570 0.176 0.000 2.494 34 I HA 0.099 4.265 4.170 -0.007 0.000 0.289 34 I C 0.276 176.445 176.117 0.087 0.000 1.106 34 I CA 0.650 62.056 61.300 0.176 0.000 1.369 34 I CB -0.101 38.063 38.000 0.272 0.000 1.410 34 I HN 0.619 nan 8.210 nan 0.000 0.523 35 E N 3.653 123.872 120.200 0.032 0.000 2.383 35 E HA 0.634 4.980 4.350 -0.007 0.000 0.275 35 E C -0.763 175.757 176.600 -0.133 0.000 0.918 35 E CA -1.022 55.352 56.400 -0.044 0.000 0.764 35 E CB 2.093 31.777 29.700 -0.026 0.000 1.252 35 E HN 0.631 nan 8.360 nan 0.000 0.449 36 A N 3.041 125.687 122.820 -0.290 0.000 2.540 36 A HA 0.320 4.636 4.320 -0.007 0.000 0.239 36 A C -0.292 177.187 177.584 -0.175 0.000 1.061 36 A CA 0.392 52.085 52.037 -0.574 0.000 0.758 36 A CB 0.063 18.669 19.000 -0.656 0.000 0.991 36 A HN 0.418 nan 8.150 nan 0.000 0.502 37 M N 2.710 122.318 119.600 0.015 0.000 2.518 37 M HA 0.310 4.786 4.480 -0.007 0.000 0.300 37 M C -2.076 174.389 176.300 0.274 0.000 1.175 37 M CA -2.070 53.325 55.300 0.159 0.000 0.890 37 M CB 1.448 34.152 32.600 0.174 0.000 1.710 37 M HN 0.284 nan 8.290 nan 0.000 0.453 38 P HA -0.083 nan 4.420 nan 0.000 0.217 38 P C -0.222 177.154 177.300 0.127 0.000 1.148 38 P CA 1.388 64.586 63.100 0.164 0.000 0.828 38 P CB 0.253 32.022 31.700 0.115 0.000 0.783 39 R N -0.346 120.229 120.500 0.124 0.000 2.338 39 R HA 0.483 4.818 4.340 -0.007 0.000 0.317 39 R C -0.828 175.495 176.300 0.039 0.000 0.968 39 R CA -0.622 55.482 56.100 0.007 0.000 0.849 39 R CB 0.628 30.929 30.300 0.001 0.000 1.128 39 R HN -0.068 nan 8.270 nan 0.000 0.448 40 L N 4.419 125.592 121.223 -0.084 0.000 2.294 40 L HA 0.453 4.789 4.340 -0.007 0.000 0.283 40 L C -1.553 175.221 176.870 -0.161 0.000 1.015 40 L CA -0.494 54.355 54.840 0.015 0.000 0.831 40 L CB 0.484 42.567 42.059 0.040 0.000 1.217 40 L HN 0.525 nan 8.230 nan 0.000 0.420 41 Y N 5.577 125.934 120.300 0.095 0.000 2.308 41 Y HA 0.584 5.130 4.550 -0.007 0.000 0.329 41 Y C 0.088 176.022 175.900 0.057 0.000 1.111 41 Y CA -0.312 57.828 58.100 0.067 0.000 1.179 41 Y CB 1.231 39.733 38.460 0.071 0.000 1.201 41 Y HN 0.403 nan 8.280 nan 0.000 0.483 42 I N 2.596 123.253 120.570 0.145 0.000 2.439 42 I HA 0.279 4.445 4.170 -0.007 0.000 0.285 42 I C -0.368 175.790 176.117 0.069 0.000 1.021 42 I CA -0.516 60.840 61.300 0.092 0.000 1.091 42 I CB 1.722 39.756 38.000 0.057 0.000 1.242 42 I HN 0.483 nan 8.210 nan 0.000 0.439 43 S N 4.166 119.899 115.700 0.055 0.000 2.638 43 S HA 0.975 5.441 4.470 -0.007 0.000 0.298 43 S C -0.253 174.342 174.600 -0.008 0.000 1.111 43 S CA -0.124 58.087 58.200 0.018 0.000 1.027 43 S CB 1.784 64.994 63.200 0.016 0.000 1.064 43 S HN 1.001 nan 8.310 nan 0.000 0.525 44 G N 2.570 111.348 108.800 -0.038 0.000 2.352 44 G HA2 0.331 4.287 3.960 -0.007 0.000 0.305 44 G HA3 0.331 4.287 3.960 -0.007 0.000 0.305 44 G C -1.768 173.093 174.900 -0.066 0.000 1.537 44 G CA -0.865 44.208 45.100 -0.046 0.000 0.959 44 G HN 0.583 nan 8.290 nan 0.000 0.668 45 M N 0.954 120.512 119.600 -0.070 0.000 2.508 45 M HA 0.723 5.199 4.480 -0.007 0.000 0.327 45 M C 1.271 177.542 176.300 -0.048 0.000 1.160 45 M CA 0.302 55.554 55.300 -0.081 0.000 0.980 45 M CB 0.418 32.952 32.600 -0.111 0.000 1.693 45 M HN 2.326 nan 8.290 nan 0.000 0.452 46 G N 2.169 110.943 108.800 -0.043 0.000 2.660 46 G HA2 -0.311 3.645 3.960 -0.007 0.000 0.321 46 G HA3 -0.311 3.645 3.960 -0.007 0.000 0.321 46 G C 0.775 175.671 174.900 -0.008 0.000 1.246 46 G CA 0.618 45.706 45.100 -0.020 0.000 1.000 46 G HN 1.092 nan 8.290 nan 0.000 0.550 47 G N -0.599 108.197 108.800 -0.007 0.000 2.559 47 G HA2 0.204 4.160 3.960 -0.007 0.000 0.216 47 G HA3 0.204 4.160 3.960 -0.007 0.000 0.216 47 G C 1.871 176.772 174.900 0.003 0.000 1.126 47 G CA 1.976 47.075 45.100 -0.002 0.000 0.778 47 G HN 0.898 nan 8.290 nan 0.000 0.543 48 S N -0.079 115.626 115.700 0.007 0.000 2.468 48 S HA 0.094 4.560 4.470 -0.007 0.000 0.226 48 S C 2.450 177.051 174.600 0.001 0.000 1.051 48 S CA 0.542 58.753 58.200 0.018 0.000 0.943 48 S CB 0.030 63.247 63.200 0.028 0.000 0.810 48 S HN 0.434 nan 8.310 nan 0.000 0.509 49 G N 1.198 109.988 108.800 -0.015 0.000 2.471 49 G HA2 -0.131 3.825 3.960 -0.007 0.000 0.219 49 G HA3 -0.131 3.825 3.960 -0.007 0.000 0.219 49 G C 1.428 176.313 174.900 -0.025 0.000 1.125 49 G CA 0.733 45.815 45.100 -0.029 0.000 0.775 49 G HN 0.388 nan 8.290 nan 0.000 0.548 50 V N 0.619 120.527 119.914 -0.009 0.000 2.453 50 V HA -0.202 3.913 4.120 -0.007 0.000 0.252 50 V C 2.861 178.950 176.094 -0.008 0.000 1.068 50 V CA 2.077 64.376 62.300 -0.001 0.000 1.070 50 V CB -0.237 31.601 31.823 0.025 0.000 0.664 50 V HN 0.219 nan 8.190 nan 0.000 0.461 51 V N 0.512 120.428 119.914 0.003 0.000 2.295 51 V HA -0.224 3.891 4.120 -0.007 0.000 0.246 51 V C 2.844 178.943 176.094 0.009 0.000 1.049 51 V CA 2.142 64.453 62.300 0.019 0.000 1.024 51 V CB -1.374 30.467 31.823 0.031 0.000 0.648 51 V HN 0.671 nan 8.190 nan 0.000 0.447 52 A N 0.017 122.834 122.820 -0.004 0.000 1.883 52 A HA -0.293 4.023 4.320 -0.007 0.000 0.217 52 A C 2.004 179.556 177.584 -0.054 0.000 1.186 52 A CA 2.268 54.297 52.037 -0.014 0.000 0.624 52 A CB -0.725 18.265 19.000 -0.017 0.000 0.822 52 A HN 0.546 nan 8.150 nan 0.000 0.444 53 D N -0.088 120.269 120.400 -0.072 0.000 2.117 53 D HA -0.100 4.535 4.640 -0.007 0.000 0.197 53 D C 1.963 178.164 176.300 -0.165 0.000 0.987 53 D CA 1.105 55.042 54.000 -0.106 0.000 0.829 53 D CB -0.327 40.423 40.800 -0.084 0.000 0.961 53 D HN 0.465 nan 8.370 nan 0.000 0.460 54 L N 0.425 121.541 121.223 -0.178 0.000 2.109 54 L HA -0.080 4.256 4.340 -0.007 0.000 0.207 54 L C 2.363 178.931 176.870 -0.503 0.000 1.086 54 L CA 0.414 55.025 54.840 -0.382 0.000 0.760 54 L CB -0.155 41.739 42.059 -0.275 0.000 0.910 54 L HN 0.042 nan 8.230 nan 0.000 0.437 55 I N -0.034 120.449 120.570 -0.146 0.000 2.315 55 I HA -0.270 3.895 4.170 -0.007 0.000 0.248 55 I C 2.692 178.698 176.117 -0.184 0.000 1.117 55 I CA 1.312 62.619 61.300 0.011 0.000 1.404 55 I CB -0.916 37.182 38.000 0.163 0.000 1.071 55 I HN 0.357 nan 8.210 nan 0.000 0.419 56 R N 1.135 121.527 120.500 -0.179 0.000 2.073 56 R HA -0.202 4.133 4.340 -0.007 0.000 0.234 56 R C 1.904 178.038 176.300 -0.275 0.000 1.134 56 R CA 1.965 57.945 56.100 -0.201 0.000 0.952 56 R CB -0.080 30.134 30.300 -0.144 0.000 0.850 56 R HN 0.252 nan 8.270 nan 0.000 0.433 57 D N -0.000 120.204 120.400 -0.325 0.000 2.116 57 D HA -0.201 4.435 4.640 -0.007 0.000 0.193 57 D C 1.752 177.843 176.300 -0.348 0.000 0.998 57 D CA 1.557 55.348 54.000 -0.348 0.000 0.836 57 D CB -0.447 40.089 40.800 -0.440 0.000 0.951 57 D HN 0.295 nan 8.370 nan 0.000 0.449 58 F N 1.157 120.936 119.950 -0.285 0.000 2.134 58 F HA -0.203 4.320 4.527 -0.007 0.000 0.299 58 F C 2.760 178.061 175.800 -0.831 0.000 1.097 58 F CA 0.992 58.789 58.000 -0.338 0.000 1.264 58 F CB -0.358 38.483 39.000 -0.266 0.000 1.001 58 F HN -0.019 nan 8.300 nan 0.000 0.479 59 S N 0.662 115.788 115.700 -0.956 0.000 2.382 59 S HA -0.163 4.303 4.470 -0.007 0.000 0.228 59 S C 1.840 176.192 174.600 -0.413 0.000 1.027 59 S CA 1.007 58.613 58.200 -0.990 0.000 0.991 59 S CB -0.875 62.044 63.200 -0.469 0.000 0.823 59 S HN 0.406 nan 8.310 nan 0.000 0.469 60 L N 0.864 121.910 121.223 -0.295 0.000 2.068 60 L HA -0.028 4.307 4.340 -0.007 0.000 0.204 60 L C 3.059 179.805 176.870 -0.207 0.000 1.076 60 L CA 1.540 56.271 54.840 -0.181 0.000 0.753 60 L CB -1.111 40.872 42.059 -0.126 0.000 0.910 60 L HN 0.338 nan 8.230 nan 0.000 0.439 61 T N -1.474 112.904 114.554 -0.294 0.000 2.746 61 T HA -0.205 4.141 4.350 -0.007 0.000 0.267 61 T C 1.023 175.383 174.700 -0.566 0.000 1.039 61 T CA 1.555 63.367 62.100 -0.480 0.000 1.142 61 T CB -0.297 68.186 68.868 -0.640 0.000 0.866 61 T HN 0.406 nan 8.240 nan 0.000 0.444 62 W N 1.539 122.790 121.300 -0.081 0.000 3.239 62 W HA 0.414 5.070 4.660 -0.006 0.000 0.368 62 W C 0.717 177.307 176.519 0.118 0.000 1.154 62 W CA -0.785 56.582 57.345 0.036 0.000 1.860 62 W CB -0.565 28.975 29.460 0.132 0.000 1.094 62 W HN 0.262 nan 8.180 nan 0.000 0.643 63 N N 0.410 119.200 118.700 0.151 0.000 2.725 63 N HA -0.181 4.555 4.740 -0.007 0.000 0.251 63 N C -0.579 175.120 175.510 0.316 0.000 1.031 63 N CA -0.176 52.972 53.050 0.163 0.000 0.720 63 N CB -0.626 37.940 38.487 0.131 0.000 0.930 63 N HN 0.039 nan 8.380 nan 0.000 0.543 64 W N 0.887 122.241 121.300 0.091 0.000 2.158 64 W HA 0.130 4.786 4.660 -0.007 0.000 0.339 64 W C 1.167 177.697 176.519 0.018 0.000 1.294 64 W CA -0.280 57.095 57.345 0.049 0.000 1.231 64 W CB 0.140 29.612 29.460 0.019 0.000 1.143 64 W HN 0.087 nan 8.180 nan 0.000 0.571 65 E N 2.086 122.422 120.200 0.225 0.000 2.325 65 E HA 0.218 4.564 4.350 -0.007 0.000 0.295 65 E C -0.657 176.009 176.600 0.111 0.000 1.461 65 E CA -0.185 56.297 56.400 0.138 0.000 1.698 65 E CB 0.410 30.174 29.700 0.106 0.000 1.496 65 E HN 0.171 nan 8.360 nan 0.000 0.474 66 V N 0.414 120.394 119.914 0.111 0.000 2.924 66 V HA 0.161 4.277 4.120 -0.007 0.000 0.300 66 V C -1.338 174.783 176.094 0.046 0.000 1.227 66 V CA -0.851 61.468 62.300 0.032 0.000 0.954 66 V CB 2.364 34.046 31.823 -0.235 0.000 1.055 66 V HN 0.303 nan 8.190 nan 0.000 0.429 67 E N 4.779 124.985 120.200 0.009 0.000 2.089 67 E HA 0.546 4.892 4.350 -0.007 0.000 0.284 67 E C -1.266 175.278 176.600 -0.094 0.000 1.023 67 E CA -0.428 55.954 56.400 -0.030 0.000 0.819 67 E CB 1.542 31.223 29.700 -0.032 0.000 1.076 67 E HN 0.620 nan 8.360 nan 0.000 0.396 68 V N 6.817 126.680 119.914 -0.086 0.000 2.407 68 V HA 0.353 4.469 4.120 -0.007 0.000 0.278 68 V C 0.156 176.158 176.094 -0.152 0.000 1.037 68 V CA -0.480 61.754 62.300 -0.110 0.000 0.900 68 V CB 1.129 32.921 31.823 -0.052 0.000 0.983 68 V HN 0.640 nan 8.190 nan 0.000 0.459 69 I N 4.055 124.491 120.570 -0.224 0.000 2.418 69 I HA 0.619 4.785 4.170 -0.007 0.000 0.287 69 I C 0.354 176.437 176.117 -0.057 0.000 1.008 69 I CA -0.563 60.630 61.300 -0.178 0.000 1.104 69 I CB 1.839 39.643 38.000 -0.327 0.000 1.264 69 I HN 0.663 nan 8.210 nan 0.000 0.438 70 A N 6.624 129.424 122.820 -0.033 0.000 2.328 70 A HA 0.675 4.991 4.320 -0.007 0.000 0.284 70 A C -0.419 177.174 177.584 0.015 0.000 1.160 70 A CA -0.311 51.717 52.037 -0.015 0.000 0.818 70 A CB 0.610 19.574 19.000 -0.059 0.000 1.087 70 A HN 0.476 nan 8.150 nan 0.000 0.504 71 V N 3.915 123.847 119.914 0.029 0.000 2.376 71 V HA 0.322 4.438 4.120 -0.007 0.000 0.287 71 V C -0.023 176.049 176.094 -0.036 0.000 1.015 71 V CA -0.452 61.860 62.300 0.020 0.000 0.834 71 V CB 1.180 33.038 31.823 0.058 0.000 1.001 71 V HN 0.900 nan 8.190 nan 0.000 0.428 72 K N 3.212 123.573 120.400 -0.064 0.000 3.122 72 K HA 0.517 4.833 4.320 -0.007 0.000 0.193 72 K C -0.987 175.534 176.600 -0.132 0.000 1.141 72 K CA -0.357 55.868 56.287 -0.103 0.000 0.975 72 K CB 0.814 33.250 32.500 -0.106 0.000 1.173 72 K HN 0.687 nan 8.250 nan 0.000 0.546 73 D N -1.294 119.007 120.400 -0.165 0.000 2.639 73 D HA 0.127 4.763 4.640 -0.007 0.000 0.271 73 D C 0.289 176.380 176.300 -0.348 0.000 1.254 73 D CA -0.620 53.256 54.000 -0.206 0.000 0.810 73 D CB 0.636 41.412 40.800 -0.041 0.000 1.351 73 D HN -0.002 nan 8.370 nan 0.000 0.427 74 Y N 0.026 119.972 120.300 -0.591 0.000 2.333 74 Y HA 0.129 4.675 4.550 -0.007 0.000 0.290 74 Y C 0.652 176.130 175.900 -0.703 0.000 1.144 74 Y CA 0.926 58.467 58.100 -0.931 0.000 1.228 74 Y CB -0.006 37.368 38.460 -1.810 0.000 0.985 74 Y HN 0.116 nan 8.280 nan 0.000 0.542 75 F N 0.199 120.188 119.950 0.065 0.000 2.427 75 F HA 0.407 4.930 4.527 -0.007 0.000 0.348 75 F C -0.569 175.119 175.800 -0.186 0.000 1.125 75 F CA -1.265 56.711 58.000 -0.040 0.000 0.989 75 F CB 1.239 40.233 39.000 -0.011 0.000 1.165 75 F HN -0.323 nan 8.300 nan 0.000 0.442 76 L N 5.027 126.078 121.223 -0.287 0.000 2.296 76 L HA 0.477 4.813 4.340 -0.007 0.000 0.286 76 L C 0.456 176.941 176.870 -0.642 0.000 1.023 76 L CA -0.176 54.371 54.840 -0.490 0.000 0.812 76 L CB 1.126 42.827 42.059 -0.598 0.000 1.223 76 L HN 0.471 nan 8.230 nan 0.000 0.421 77 K N 3.798 124.034 120.400 -0.273 0.000 2.367 77 K HA 0.354 4.670 4.320 -0.007 0.000 0.194 77 K C 0.273 176.870 176.600 -0.004 0.000 1.027 77 K CA 0.245 56.473 56.287 -0.098 0.000 1.075 77 K CB 0.365 32.856 32.500 -0.014 0.000 0.845 77 K HN 0.693 nan 8.250 nan 0.000 0.529 78 A N 1.972 124.717 122.820 -0.124 0.000 2.546 78 A HA 0.046 4.362 4.320 -0.007 0.000 0.243 78 A C 0.904 178.542 177.584 0.091 0.000 1.063 78 A CA 0.161 52.132 52.037 -0.110 0.000 0.757 78 A CB 0.328 18.904 19.000 -0.706 0.000 0.991 78 A HN 0.068 nan 8.150 nan 0.000 0.503 79 R N 0.837 121.391 120.500 0.090 0.000 2.334 79 R HA 0.145 4.481 4.340 -0.007 0.000 0.212 79 R C -0.635 175.701 176.300 0.059 0.000 0.897 79 R CA 0.817 56.962 56.100 0.076 0.000 1.056 79 R CB -0.197 30.142 30.300 0.065 0.000 1.046 79 R HN 0.971 nan 8.270 nan 0.000 0.513 80 D N -2.377 118.078 120.400 0.090 0.000 2.692 80 D HA 0.593 5.229 4.640 -0.007 0.000 0.303 80 D C 0.225 176.643 176.300 0.196 0.000 1.278 80 D CA -0.238 53.827 54.000 0.108 0.000 0.852 80 D CB 0.876 41.733 40.800 0.095 0.000 1.375 80 D HN 0.033 nan 8.370 nan 0.000 0.453 81 G N -1.466 107.458 108.800 0.207 0.000 2.298 81 G HA2 0.452 4.408 3.960 -0.007 0.000 0.309 81 G HA3 0.452 4.408 3.960 -0.007 0.000 0.309 81 G C -2.182 172.869 174.900 0.253 0.000 1.279 81 G CA -0.445 44.836 45.100 0.302 0.000 1.042 81 G HN 1.045 nan 8.290 nan 0.000 0.480 82 L N -0.478 120.929 121.223 0.306 0.000 2.365 82 L HA 0.945 5.281 4.340 -0.007 0.000 0.273 82 L C -0.888 176.154 176.870 0.287 0.000 1.000 82 L CA -1.050 53.939 54.840 0.248 0.000 0.819 82 L CB 1.702 43.900 42.059 0.232 0.000 1.284 82 L HN 1.082 nan 8.230 nan 0.000 0.418 83 L N 5.649 127.000 121.223 0.213 0.000 2.322 83 L HA 0.639 4.975 4.340 -0.007 0.000 0.281 83 L C -1.108 175.830 176.870 0.114 0.000 1.014 83 L CA -0.066 54.888 54.840 0.190 0.000 0.815 83 L CB 1.337 43.488 42.059 0.153 0.000 1.247 83 L HN 0.571 nan 8.230 nan 0.000 0.421 84 I N 5.244 125.875 120.570 0.101 0.000 2.339 84 I HA 0.570 4.736 4.170 -0.007 0.000 0.290 84 I C -0.104 176.033 176.117 0.033 0.000 0.994 84 I CA -0.553 60.768 61.300 0.036 0.000 1.191 84 I CB 1.670 39.692 38.000 0.035 0.000 1.343 84 I HN 0.780 nan 8.210 nan 0.000 0.458 85 A N 7.092 129.913 122.820 0.003 0.000 2.258 85 A HA 0.707 5.023 4.320 -0.007 0.000 0.316 85 A C -0.576 176.998 177.584 -0.015 0.000 1.279 85 A CA -0.456 51.582 52.037 0.002 0.000 0.876 85 A CB 0.767 19.768 19.000 0.001 0.000 1.170 85 A HN 0.459 nan 8.150 nan 0.000 0.520 86 V N 2.318 122.228 119.914 -0.008 0.000 2.384 86 V HA 0.697 4.813 4.120 -0.007 0.000 0.287 86 V C 0.244 176.335 176.094 -0.004 0.000 1.020 86 V CA -0.269 62.027 62.300 -0.006 0.000 0.850 86 V CB 1.293 33.120 31.823 0.007 0.000 0.987 86 V HN 0.886 nan 8.190 nan 0.000 0.436 87 S N 3.121 118.818 115.700 -0.005 0.000 2.750 87 S HA 0.352 4.818 4.470 -0.007 0.000 0.276 87 S C 0.129 174.740 174.600 0.018 0.000 1.165 87 S CA -0.520 57.686 58.200 0.010 0.000 1.047 87 S CB 0.775 63.968 63.200 -0.012 0.000 1.056 87 S HN 0.707 nan 8.310 nan 0.000 0.481 88 Y N 4.933 125.208 120.300 -0.043 0.000 2.040 88 Y HA -0.237 4.309 4.550 -0.007 0.000 0.275 88 Y C 2.457 178.331 175.900 -0.043 0.000 1.171 88 Y CA 3.033 61.105 58.100 -0.046 0.000 1.123 88 Y CB -0.481 37.952 38.460 -0.046 0.000 0.963 88 Y HN 0.777 nan 8.280 nan 0.000 0.493 89 S N -1.086 114.646 115.700 0.052 0.000 2.428 89 S HA 0.079 4.545 4.470 -0.007 0.000 0.230 89 S C 1.934 176.483 174.600 -0.086 0.000 1.014 89 S CA 0.882 59.063 58.200 -0.030 0.000 0.957 89 S CB -0.728 62.518 63.200 0.077 0.000 0.784 89 S HN 1.127 nan 8.310 nan 0.000 0.499 90 G N 1.618 110.381 108.800 -0.061 0.000 2.184 90 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.264 90 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.264 90 G C 0.559 175.442 174.900 -0.027 0.000 0.975 90 G CA 0.383 45.451 45.100 -0.054 0.000 0.642 90 G HN 0.551 nan 8.290 nan 0.000 0.536 91 N N 0.023 118.715 118.700 -0.013 0.000 2.184 91 N HA 0.108 4.844 4.740 -0.007 0.000 0.206 91 N C 0.397 175.906 175.510 -0.002 0.000 1.151 91 N CA 0.533 53.581 53.050 -0.002 0.000 0.878 91 N CB 0.482 38.970 38.487 0.003 0.000 1.014 91 N HN 0.327 nan 8.380 nan 0.000 0.512 92 T N 1.865 116.410 114.554 -0.015 0.000 2.784 92 T HA 0.052 4.398 4.350 -0.007 0.000 0.291 92 T C 1.679 176.344 174.700 -0.059 0.000 0.942 92 T CA -0.171 61.903 62.100 -0.043 0.000 1.161 92 T CB 1.018 69.852 68.868 -0.056 0.000 0.885 92 T HN -0.005 nan 8.240 nan 0.000 0.534 93 I N 3.720 124.249 120.570 -0.068 0.000 2.226 93 I HA -0.121 4.044 4.170 -0.007 0.000 0.245 93 I C 1.998 178.028 176.117 -0.145 0.000 1.100 93 I CA 1.695 62.984 61.300 -0.018 0.000 1.374 93 I CB -0.211 37.820 38.000 0.050 0.000 1.057 93 I HN 0.619 nan 8.210 nan 0.000 0.413 94 E N -0.271 119.640 120.200 -0.482 0.000 2.058 94 E HA -0.200 4.146 4.350 -0.007 0.000 0.194 94 E C 2.138 178.571 176.600 -0.277 0.000 0.997 94 E CA 2.212 58.175 56.400 -0.728 0.000 0.801 94 E CB -0.648 28.558 29.700 -0.823 0.000 0.746 94 E HN 0.474 nan 8.360 nan 0.000 0.450 95 T N 0.997 115.451 114.554 -0.167 0.000 2.821 95 T HA -0.066 4.279 4.350 -0.007 0.000 0.267 95 T C 1.881 176.587 174.700 0.009 0.000 1.046 95 T CA 0.800 62.859 62.100 -0.068 0.000 1.139 95 T CB -0.218 68.615 68.868 -0.059 0.000 0.871 95 T HN 0.054 nan 8.240 nan 0.000 0.454 96 L N -0.500 120.747 121.223 0.040 0.000 2.046 96 L HA -0.108 4.228 4.340 -0.007 0.000 0.208 96 L C 2.447 179.416 176.870 0.164 0.000 1.077 96 L CA 1.453 56.347 54.840 0.090 0.000 0.747 96 L CB -0.697 41.420 42.059 0.097 0.000 0.896 96 L HN 0.209 nan 8.230 nan 0.000 0.432 97 Y N 0.862 121.162 120.300 -0.001 0.000 2.165 97 Y HA -0.303 4.243 4.550 -0.007 0.000 0.286 97 Y C 3.146 179.077 175.900 0.053 0.000 1.155 97 Y CA 1.907 60.030 58.100 0.038 0.000 1.164 97 Y CB -1.137 37.340 38.460 0.029 0.000 0.978 97 Y HN 0.371 nan 8.280 nan 0.000 0.513 98 T N -3.238 111.421 114.554 0.173 0.000 2.788 98 T HA -0.137 4.208 4.350 -0.007 0.000 0.268 98 T C 1.976 176.770 174.700 0.157 0.000 1.044 98 T CA 1.486 63.658 62.100 0.119 0.000 1.139 98 T CB -1.049 67.840 68.868 0.035 0.000 0.867 98 T HN 0.107 nan 8.240 nan 0.000 0.454 99 V N 1.640 121.623 119.914 0.115 0.000 2.453 99 V HA -0.064 4.051 4.120 -0.007 0.000 0.247 99 V C 2.991 179.146 176.094 0.102 0.000 1.048 99 V CA 1.595 63.952 62.300 0.095 0.000 1.049 99 V CB -0.531 31.322 31.823 0.051 0.000 0.672 99 V HN 0.466 nan 8.190 nan 0.000 0.457 100 E N -0.451 119.807 120.200 0.097 0.000 2.077 100 E HA -0.252 4.094 4.350 -0.007 0.000 0.193 100 E C 2.048 178.706 176.600 0.097 0.000 0.989 100 E CA 1.692 58.132 56.400 0.066 0.000 0.800 100 E CB -0.338 29.369 29.700 0.012 0.000 0.746 100 E HN 0.775 nan 8.360 nan 0.000 0.452 101 Y N 1.451 121.769 120.300 0.030 0.000 2.114 101 Y HA -0.243 4.303 4.550 -0.007 0.000 0.284 101 Y C 2.360 178.273 175.900 0.023 0.000 1.143 101 Y CA 1.933 60.054 58.100 0.035 0.000 1.135 101 Y CB -0.382 38.117 38.460 0.064 0.000 0.980 101 Y HN 0.013 nan 8.280 nan 0.000 0.499 102 A N 0.525 123.457 122.820 0.187 0.000 1.883 102 A HA -0.244 4.072 4.320 -0.007 0.000 0.217 102 A C 2.197 179.781 177.584 -0.001 0.000 1.186 102 A CA 2.201 54.286 52.037 0.081 0.000 0.624 102 A CB -0.666 18.419 19.000 0.142 0.000 0.822 102 A HN 0.564 nan 8.150 nan 0.000 0.444 103 K N -0.735 119.685 120.400 0.033 0.000 2.032 103 K HA -0.131 4.184 4.320 -0.007 0.000 0.209 103 K C 2.321 178.898 176.600 -0.039 0.000 1.048 103 K CA 1.547 57.852 56.287 0.030 0.000 0.927 103 K CB -0.210 32.323 32.500 0.055 0.000 0.712 103 K HN 0.392 nan 8.250 nan 0.000 0.441 104 R N 0.314 120.764 120.500 -0.083 0.000 2.096 104 R HA -0.025 4.310 4.340 -0.007 0.000 0.235 104 R C 1.820 178.017 176.300 -0.172 0.000 1.127 104 R CA 0.921 56.949 56.100 -0.120 0.000 0.968 104 R CB 0.006 30.226 30.300 -0.135 0.000 0.861 104 R HN 0.066 nan 8.270 nan 0.000 0.440 105 R N 0.553 120.895 120.500 -0.263 0.000 2.317 105 R HA 0.142 4.478 4.340 -0.007 0.000 0.208 105 R C 0.145 176.361 176.300 -0.140 0.000 0.914 105 R CA -0.011 55.928 56.100 -0.268 0.000 1.060 105 R CB 0.120 30.124 30.300 -0.493 0.000 1.015 105 R HN 0.231 nan 8.270 nan 0.000 0.498 106 R N 0.310 120.752 120.500 -0.097 0.000 3.651 106 R HA -0.151 4.185 4.340 -0.007 0.000 0.292 106 R C -0.381 175.903 176.300 -0.026 0.000 1.161 106 R CA 0.649 56.713 56.100 -0.060 0.000 0.787 106 R CB -2.390 27.872 30.300 -0.063 0.000 1.249 106 R HN 0.215 nan 8.270 nan 0.000 0.476 107 I N 2.955 123.522 120.570 -0.005 0.000 2.352 107 I HA 0.181 4.347 4.170 -0.007 0.000 0.290 107 I C -1.547 174.633 176.117 0.105 0.000 1.036 107 I CA -2.180 59.151 61.300 0.051 0.000 1.336 107 I CB 0.845 38.883 38.000 0.063 0.000 1.407 107 I HN -0.216 nan 8.210 nan 0.000 0.497 108 P HA 0.173 nan 4.420 nan 0.000 0.268 108 P C -0.976 176.445 177.300 0.202 0.000 1.205 108 P CA -0.185 63.043 63.100 0.213 0.000 0.771 108 P CB 0.888 32.694 31.700 0.177 0.000 0.858 109 A N 2.464 125.413 122.820 0.216 0.000 2.449 109 A HA 0.631 4.947 4.320 -0.007 0.000 0.302 109 A C -1.215 176.328 177.584 -0.067 0.000 1.048 109 A CA -0.606 51.475 52.037 0.074 0.000 0.708 109 A CB 1.484 20.525 19.000 0.069 0.000 1.274 109 A HN 0.277 nan 8.150 nan 0.000 0.410 110 V N 1.301 121.151 119.914 -0.106 0.000 2.540 110 V HA 0.727 4.842 4.120 -0.007 0.000 0.302 110 V C 0.477 176.471 176.094 -0.168 0.000 1.035 110 V CA -0.318 61.845 62.300 -0.230 0.000 0.873 110 V CB 1.489 33.071 31.823 -0.401 0.000 0.992 110 V HN 1.335 nan 8.190 nan 0.000 0.428 111 A N 5.831 128.550 122.820 -0.168 0.000 2.306 111 A HA 0.907 5.223 4.320 -0.007 0.000 0.314 111 A C -0.650 176.866 177.584 -0.114 0.000 1.164 111 A CA -0.485 51.483 52.037 -0.114 0.000 0.822 111 A CB 0.587 19.527 19.000 -0.099 0.000 1.130 111 A HN 0.779 nan 8.150 nan 0.000 0.496 112 I N 1.455 121.977 120.570 -0.080 0.000 2.447 112 I HA 0.572 4.738 4.170 -0.007 0.000 0.287 112 I C -0.048 176.030 176.117 -0.064 0.000 1.023 112 I CA -0.063 61.197 61.300 -0.067 0.000 1.083 112 I CB 2.214 40.188 38.000 -0.043 0.000 1.245 112 I HN 0.733 nan 8.210 nan 0.000 0.434 113 T N 1.533 116.033 114.554 -0.090 0.000 2.733 113 T HA 0.176 4.522 4.350 -0.007 0.000 0.312 113 T C 0.615 175.194 174.700 -0.201 0.000 1.590 113 T CA 0.123 62.141 62.100 -0.137 0.000 1.005 113 T CB 1.513 70.310 68.868 -0.118 0.000 1.528 113 T HN 0.707 nan 8.240 nan 0.000 0.496 114 T N -0.732 113.618 114.554 -0.340 0.000 3.067 114 T HA 0.566 4.912 4.350 -0.007 0.000 0.257 114 T C 1.272 175.839 174.700 -0.223 0.000 1.105 114 T CA 1.373 63.267 62.100 -0.343 0.000 1.104 114 T CB -0.040 68.481 68.868 -0.579 0.000 0.925 114 T HN 1.398 nan 8.240 nan 0.000 0.498 115 G N -0.038 108.652 108.800 -0.184 0.000 2.458 115 G HA2 0.446 4.402 3.960 -0.007 0.000 0.066 115 G HA3 0.446 4.402 3.960 -0.007 0.000 0.066 115 G C 0.409 175.251 174.900 -0.097 0.000 0.986 115 G CA 0.133 45.160 45.100 -0.121 0.000 1.131 115 G HN 1.253 nan 8.290 nan 0.000 0.453 116 G N -0.103 108.651 108.800 -0.077 0.000 2.598 116 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.269 116 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.269 116 G C 0.942 175.819 174.900 -0.039 0.000 1.289 116 G CA 1.177 46.246 45.100 -0.052 0.000 0.926 116 G HN 1.076 nan 8.290 nan 0.000 0.567 117 R N -0.869 119.616 120.500 -0.025 0.000 2.092 117 R HA 0.012 4.347 4.340 -0.007 0.000 0.231 117 R C 2.741 179.029 176.300 -0.020 0.000 1.119 117 R CA 1.489 57.580 56.100 -0.015 0.000 0.970 117 R CB -0.367 29.932 30.300 -0.002 0.000 0.864 117 R HN 0.394 nan 8.270 nan 0.000 0.440 118 L N 0.927 122.133 121.223 -0.027 0.000 2.083 118 L HA -0.088 4.248 4.340 -0.007 0.000 0.209 118 L C 2.112 178.956 176.870 -0.044 0.000 1.083 118 L CA 1.875 56.696 54.840 -0.032 0.000 0.752 118 L CB -0.621 41.415 42.059 -0.039 0.000 0.899 118 L HN 0.125 nan 8.230 nan 0.000 0.433 119 A N -1.578 121.212 122.820 -0.051 0.000 2.172 119 A HA -0.114 4.201 4.320 -0.007 0.000 0.216 119 A C 1.802 179.360 177.584 -0.042 0.000 1.154 119 A CA 1.043 53.047 52.037 -0.054 0.000 0.701 119 A CB -0.338 18.625 19.000 -0.060 0.000 0.789 119 A HN 0.604 nan 8.150 nan 0.000 0.465 120 Q N -1.175 118.606 119.800 -0.032 0.000 2.247 120 Q HA 0.259 4.595 4.340 -0.007 0.000 0.204 120 Q C 1.011 177.002 176.000 -0.015 0.000 0.872 120 Q CA 0.050 55.840 55.803 -0.022 0.000 0.951 120 Q CB 0.365 29.093 28.738 -0.016 0.000 1.099 120 Q HN 0.561 nan 8.270 nan 0.000 0.501 121 M N -0.716 118.872 119.600 -0.020 0.000 2.561 121 M HA 0.124 4.600 4.480 -0.007 0.000 0.238 121 M C 0.617 176.913 176.300 -0.007 0.000 1.131 121 M CA 0.546 55.840 55.300 -0.010 0.000 1.046 121 M CB -0.086 32.507 32.600 -0.011 0.000 1.532 121 M HN 0.362 nan 8.290 nan 0.000 0.497 122 G N 1.403 110.191 108.800 -0.020 0.000 2.143 122 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.248 122 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.248 122 G C 0.116 174.979 174.900 -0.062 0.000 0.991 122 G CA 0.383 45.481 45.100 -0.003 0.000 0.689 122 G HN 0.520 nan 8.290 nan 0.000 0.522 123 V N -3.247 116.558 119.914 -0.182 0.000 2.994 123 V HA 0.920 5.036 4.120 -0.007 0.000 0.318 123 V C -2.106 173.741 176.094 -0.412 0.000 1.085 123 V CA -2.955 59.050 62.300 -0.492 0.000 0.998 123 V CB 1.746 33.346 31.823 -0.372 0.000 1.063 123 V HN 0.008 nan 8.190 nan 0.000 0.447 124 P HA 0.274 nan 4.420 nan 0.000 0.264 124 P C -0.493 176.699 177.300 -0.179 0.000 1.193 124 P CA 0.627 63.591 63.100 -0.227 0.000 0.763 124 P CB 0.256 31.886 31.700 -0.116 0.000 0.810 125 T N 2.420 116.922 114.554 -0.088 0.000 2.881 125 T HA 0.349 4.695 4.350 -0.007 0.000 0.290 125 T C -0.545 174.132 174.700 -0.038 0.000 1.000 125 T CA -0.465 61.582 62.100 -0.088 0.000 0.978 125 T CB 1.104 69.926 68.868 -0.078 0.000 0.997 125 T HN -0.065 nan 8.240 nan 0.000 0.443 126 V N 4.878 124.756 119.914 -0.060 0.000 2.370 126 V HA 0.402 4.518 4.120 -0.007 0.000 0.279 126 V C -0.105 175.964 176.094 -0.042 0.000 1.029 126 V CA -0.870 61.419 62.300 -0.019 0.000 0.870 126 V CB 0.987 32.799 31.823 -0.017 0.000 0.984 126 V HN 0.722 nan 8.190 nan 0.000 0.451 127 I N 6.434 126.982 120.570 -0.037 0.000 2.342 127 I HA 0.368 4.533 4.170 -0.007 0.000 0.291 127 I C 0.236 176.318 176.117 -0.059 0.000 1.010 127 I CA -0.022 61.241 61.300 -0.063 0.000 1.308 127 I CB 1.563 39.526 38.000 -0.061 0.000 1.400 127 I HN 0.495 nan 8.210 nan 0.000 0.488 128 V N 5.677 125.540 119.914 -0.084 0.000 2.850 128 V HA 0.694 4.809 4.120 -0.007 0.000 0.315 128 V C -2.563 173.473 176.094 -0.096 0.000 1.064 128 V CA -2.302 59.956 62.300 -0.069 0.000 0.979 128 V CB 1.278 33.072 31.823 -0.048 0.000 1.039 128 V HN 0.492 nan 8.190 nan 0.000 0.452 129 P HA 0.267 nan 4.420 nan 0.000 0.269 129 P C -0.558 176.669 177.300 -0.121 0.000 1.215 129 P CA -0.130 62.900 63.100 -0.117 0.000 0.780 129 P CB 0.323 31.939 31.700 -0.140 0.000 0.898 130 K N 0.928 121.265 120.400 -0.105 0.000 2.120 130 K HA 0.673 4.989 4.320 -0.007 0.000 0.245 130 K C 0.050 176.596 176.600 -0.091 0.000 1.024 130 K CA -0.448 55.849 56.287 0.017 0.000 0.906 130 K CB 0.561 33.073 32.500 0.019 0.000 1.051 130 K HN 0.531 nan 8.250 nan 0.000 0.491 131 A N -0.070 122.769 122.820 0.033 0.000 2.533 131 A HA 0.343 4.659 4.320 -0.007 0.000 0.293 131 A C 0.352 177.898 177.584 -0.063 0.000 1.228 131 A CA -0.667 51.309 52.037 -0.102 0.000 0.689 131 A CB 0.959 19.870 19.000 -0.149 0.000 1.303 131 A HN 0.535 nan 8.150 nan 0.000 0.444 132 S N -0.563 115.092 115.700 -0.075 0.000 2.453 132 S HA 0.388 4.854 4.470 -0.007 0.000 0.231 132 S C 0.710 175.233 174.600 -0.129 0.000 1.005 132 S CA 1.227 59.384 58.200 -0.072 0.000 0.949 132 S CB -0.232 62.930 63.200 -0.062 0.000 0.774 132 S HN 1.717 nan 8.310 nan 0.000 0.510 133 A N 0.153 122.822 122.820 -0.251 0.000 2.608 133 A HA 0.614 4.930 4.320 -0.007 0.000 0.292 133 A C -2.618 174.618 177.584 -0.581 0.000 1.066 133 A CA -1.211 50.627 52.037 -0.331 0.000 0.676 133 A CB 0.211 19.100 19.000 -0.185 0.000 1.277 133 A HN -0.093 nan 8.150 nan 0.000 0.413 134 P HA -0.234 nan 4.420 nan 0.000 0.216 134 P C 1.541 178.677 177.300 -0.273 0.000 1.153 134 P CA 2.009 64.732 63.100 -0.627 0.000 0.858 134 P CB -0.057 31.482 31.700 -0.269 0.000 0.789 135 R N -0.072 120.343 120.500 -0.142 0.000 2.120 135 R HA -0.015 4.321 4.340 -0.007 0.000 0.234 135 R C 1.968 178.326 176.300 0.097 0.000 1.123 135 R CA 1.727 57.833 56.100 0.009 0.000 0.975 135 R CB -1.497 28.834 30.300 0.052 0.000 0.866 135 R HN 0.048 nan 8.270 nan 0.000 0.446 136 A N 1.007 123.798 122.820 -0.049 0.000 2.206 136 A HA 0.256 4.572 4.320 -0.007 0.000 0.211 136 A C 1.923 179.611 177.584 0.173 0.000 1.158 136 A CA 0.849 52.900 52.037 0.023 0.000 0.761 136 A CB -0.088 18.805 19.000 -0.179 0.000 0.801 136 A HN 0.501 nan 8.150 nan 0.000 0.473 137 A N -0.824 121.958 122.820 -0.064 0.000 2.507 137 A HA 0.446 4.762 4.320 -0.007 0.000 0.270 137 A C 1.459 178.940 177.584 -0.172 0.000 1.318 137 A CA 0.061 52.033 52.037 -0.109 0.000 0.924 137 A CB -0.455 18.496 19.000 -0.081 0.000 1.061 137 A HN 0.434 nan 8.150 nan 0.000 0.516 138 L N 0.853 121.904 121.223 -0.287 0.000 2.013 138 L HA -0.054 4.282 4.340 -0.007 0.000 0.212 138 L C -0.870 175.760 176.870 -0.399 0.000 1.073 138 L CA 2.609 57.247 54.840 -0.337 0.000 0.753 138 L CB -1.022 40.815 42.059 -0.369 0.000 0.890 138 L HN 0.180 nan 8.230 nan 0.000 0.432 139 P HA -0.205 nan 4.420 nan 0.000 0.215 139 P C 1.435 178.656 177.300 -0.132 0.000 1.153 139 P CA 1.687 64.567 63.100 -0.366 0.000 0.853 139 P CB -0.319 31.149 31.700 -0.387 0.000 0.788 140 Q N -0.263 119.483 119.800 -0.091 0.000 2.123 140 Q HA -0.082 4.254 4.340 -0.007 0.000 0.199 140 Q C 2.148 178.147 176.000 -0.003 0.000 0.966 140 Q CA 1.381 57.173 55.803 -0.018 0.000 0.845 140 Q CB -1.416 27.307 28.738 -0.026 0.000 0.907 140 Q HN 0.284 nan 8.270 nan 0.000 0.439 141 L N 0.266 121.480 121.223 -0.015 0.000 2.027 141 L HA -0.161 4.175 4.340 -0.007 0.000 0.206 141 L C 2.551 179.433 176.870 0.020 0.000 1.074 141 L CA 0.840 55.687 54.840 0.013 0.000 0.745 141 L CB -0.514 41.559 42.059 0.023 0.000 0.898 141 L HN 0.177 nan 8.230 nan 0.000 0.433 142 L N -0.208 121.019 121.223 0.006 0.000 2.027 142 L HA -0.168 4.168 4.340 -0.007 0.000 0.206 142 L C 2.751 179.655 176.870 0.057 0.000 1.074 142 L CA 2.470 57.339 54.840 0.049 0.000 0.745 142 L CB -0.777 41.317 42.059 0.059 0.000 0.898 142 L HN 0.430 nan 8.230 nan 0.000 0.433 143 T N -2.968 111.605 114.554 0.031 0.000 2.867 143 T HA -0.062 4.284 4.350 -0.007 0.000 0.268 143 T C 1.914 176.676 174.700 0.103 0.000 1.057 143 T CA 0.916 63.027 62.100 0.018 0.000 1.136 143 T CB -0.860 68.026 68.868 0.029 0.000 0.874 143 T HN 0.363 nan 8.240 nan 0.000 0.466 144 A N 2.127 125.022 122.820 0.125 0.000 1.883 144 A HA 0.240 4.556 4.320 -0.007 0.000 0.217 144 A C 2.856 180.514 177.584 0.123 0.000 1.186 144 A CA 2.111 54.236 52.037 0.147 0.000 0.624 144 A CB -1.486 17.556 19.000 0.071 0.000 0.822 144 A HN 0.775 nan 8.150 nan 0.000 0.444 145 A N -0.474 122.394 122.820 0.080 0.000 1.898 145 A HA 0.001 4.317 4.320 -0.007 0.000 0.216 145 A C 2.177 179.822 177.584 0.102 0.000 1.181 145 A CA 1.430 53.514 52.037 0.078 0.000 0.620 145 A CB -0.599 18.449 19.000 0.080 0.000 0.819 145 A HN 0.472 nan 8.150 nan 0.000 0.442 146 L N -1.274 119.997 121.223 0.079 0.000 2.046 146 L HA -0.212 4.124 4.340 -0.007 0.000 0.208 146 L C 2.661 179.524 176.870 -0.012 0.000 1.077 146 L CA 1.336 56.195 54.840 0.031 0.000 0.747 146 L CB -0.748 41.273 42.059 -0.063 0.000 0.896 146 L HN 0.466 nan 8.230 nan 0.000 0.432 147 H N -0.798 118.312 119.070 0.067 0.000 2.387 147 H HA -0.114 4.438 4.556 -0.007 0.000 0.299 147 H C 2.404 177.813 175.328 0.134 0.000 1.090 147 H CA 1.620 57.715 56.048 0.078 0.000 1.332 147 H CB -0.108 29.703 29.762 0.081 0.000 1.386 147 H HN 0.156 nan 8.280 nan 0.000 0.516 148 V N 0.480 120.546 119.914 0.253 0.000 2.295 148 V HA -0.208 3.908 4.120 -0.007 0.000 0.246 148 V C 2.804 179.032 176.094 0.223 0.000 1.049 148 V CA 1.332 63.766 62.300 0.223 0.000 1.024 148 V CB -0.675 31.136 31.823 -0.021 0.000 0.648 148 V HN 0.172 nan 8.190 nan 0.000 0.447 149 V N 0.350 120.365 119.914 0.169 0.000 2.287 149 V HA -0.288 3.828 4.120 -0.007 0.000 0.248 149 V C 2.724 178.895 176.094 0.128 0.000 1.053 149 V CA 2.118 64.522 62.300 0.173 0.000 1.027 149 V CB -1.205 30.638 31.823 0.033 0.000 0.646 149 V HN 0.568 nan 8.190 nan 0.000 0.447 150 A N -0.506 122.343 122.820 0.048 0.000 1.908 150 A HA -0.260 4.056 4.320 -0.007 0.000 0.218 150 A C 2.325 179.947 177.584 0.064 0.000 1.181 150 A CA 2.116 54.158 52.037 0.008 0.000 0.627 150 A CB -0.453 18.549 19.000 0.003 0.000 0.818 150 A HN 0.535 nan 8.150 nan 0.000 0.445 151 K N -0.678 119.799 120.400 0.129 0.000 2.057 151 K HA -0.048 4.267 4.320 -0.007 0.000 0.206 151 K C 1.897 178.544 176.600 0.079 0.000 1.050 151 K CA 1.464 57.812 56.287 0.103 0.000 0.935 151 K CB -0.250 32.340 32.500 0.150 0.000 0.715 151 K HN 0.327 nan 8.250 nan 0.000 0.439 152 V N -0.145 119.847 119.914 0.129 0.000 2.407 152 V HA -0.179 3.937 4.120 -0.007 0.000 0.245 152 V C 1.543 177.529 176.094 -0.181 0.000 1.041 152 V CA 1.511 63.807 62.300 -0.006 0.000 1.040 152 V CB -0.361 31.466 31.823 0.007 0.000 0.671 152 V HN 0.236 nan 8.190 nan 0.000 0.455 153 Y N 0.205 120.495 120.300 -0.018 0.000 2.497 153 Y HA 0.420 4.966 4.550 -0.007 0.000 0.265 153 Y C 2.005 177.853 175.900 -0.087 0.000 1.111 153 Y CA 0.543 58.607 58.100 -0.061 0.000 1.288 153 Y CB 0.110 38.501 38.460 -0.115 0.000 1.082 153 Y HN 0.318 nan 8.280 nan 0.000 0.536 154 G N 1.224 110.044 108.800 0.033 0.000 2.160 154 G HA2 -0.309 3.646 3.960 -0.007 0.000 0.251 154 G HA3 -0.309 3.646 3.960 -0.007 0.000 0.251 154 G C 0.103 174.962 174.900 -0.068 0.000 1.008 154 G CA 0.150 45.239 45.100 -0.020 0.000 0.724 154 G HN 0.304 nan 8.290 nan 0.000 0.514 155 I N 0.545 121.036 120.570 -0.132 0.000 2.581 155 I HA 0.193 4.359 4.170 -0.007 0.000 0.288 155 I C 0.497 176.456 176.117 -0.263 0.000 1.047 155 I CA -0.562 60.564 61.300 -0.290 0.000 1.374 155 I CB 0.854 38.463 38.000 -0.651 0.000 1.423 155 I HN 0.059 nan 8.210 nan 0.000 0.549 156 D N 5.233 125.487 120.400 -0.243 0.000 2.346 156 D HA 0.066 4.702 4.640 -0.007 0.000 0.260 156 D C 0.678 176.824 176.300 -0.257 0.000 1.252 156 D CA -0.147 53.727 54.000 -0.211 0.000 0.895 156 D CB 1.089 41.785 40.800 -0.173 0.000 1.097 156 D HN 0.310 nan 8.370 nan 0.000 0.489 157 V N 0.825 120.598 119.914 -0.235 0.000 3.621 157 V HA 0.221 4.336 4.120 -0.007 0.000 0.285 157 V C 0.592 176.544 176.094 -0.237 0.000 1.346 157 V CA -0.342 61.846 62.300 -0.187 0.000 1.104 157 V CB -1.060 30.663 31.823 -0.167 0.000 0.913 157 V HN 0.675 nan 8.190 nan 0.000 0.432 158 K N 1.177 121.418 120.400 -0.266 0.000 3.244 158 K HA -0.133 4.183 4.320 -0.007 0.000 0.270 158 K C -0.082 176.366 176.600 -0.254 0.000 1.016 158 K CA 0.293 56.401 56.287 -0.300 0.000 0.754 158 K CB -1.368 30.879 32.500 -0.422 0.000 1.326 158 K HN 0.445 nan 8.250 nan 0.000 0.465 159 I N 2.285 122.727 120.570 -0.214 0.000 2.741 159 I HA -0.025 4.141 4.170 -0.007 0.000 0.288 159 I C -1.016 175.026 176.117 -0.125 0.000 1.192 159 I CA -1.307 59.881 61.300 -0.187 0.000 1.426 159 I CB -0.480 37.411 38.000 -0.181 0.000 1.367 159 I HN 0.149 nan 8.210 nan 0.000 0.563 160 P HA 0.144 nan 4.420 nan 0.000 0.276 160 P C 0.255 177.542 177.300 -0.022 0.000 1.235 160 P CA -0.276 62.794 63.100 -0.050 0.000 0.772 160 P CB 1.104 32.806 31.700 0.004 0.000 0.871 161 E N 1.506 121.688 120.200 -0.030 0.000 2.208 161 E HA 0.069 4.415 4.350 -0.007 0.000 0.193 161 E C 1.194 177.802 176.600 0.013 0.000 0.988 161 E CA 0.910 57.304 56.400 -0.009 0.000 0.828 161 E CB 0.072 29.759 29.700 -0.022 0.000 0.763 161 E HN 0.747 nan 8.360 nan 0.000 0.478 162 G N -0.590 108.224 108.800 0.023 0.000 2.490 162 G HA2 0.520 4.476 3.960 -0.007 0.000 0.308 162 G HA3 0.520 4.476 3.960 -0.007 0.000 0.308 162 G C -1.539 173.402 174.900 0.067 0.000 1.286 162 G CA -0.834 44.293 45.100 0.044 0.000 0.825 162 G HN -0.006 nan 8.290 nan 0.000 0.479 163 L N 0.232 121.505 121.223 0.084 0.000 2.333 163 L HA 0.525 4.861 4.340 -0.007 0.000 0.263 163 L C -0.306 176.625 176.870 0.100 0.000 1.014 163 L CA -1.200 53.709 54.840 0.116 0.000 0.820 163 L CB 2.058 44.207 42.059 0.150 0.000 1.352 163 L HN 0.403 nan 8.230 nan 0.000 0.421 164 E N 1.558 121.829 120.200 0.118 0.000 2.373 164 E HA 0.209 4.555 4.350 -0.007 0.000 0.267 164 E C -2.270 174.377 176.600 0.078 0.000 1.032 164 E CA -1.599 54.860 56.400 0.098 0.000 0.889 164 E CB 0.185 29.956 29.700 0.118 0.000 0.984 164 E HN 0.234 nan 8.360 nan 0.000 0.425 165 P HA 0.102 nan 4.420 nan 0.000 0.270 165 P C -2.409 174.905 177.300 0.023 0.000 1.223 165 P CA -0.976 62.145 63.100 0.034 0.000 0.785 165 P CB -0.499 31.217 31.700 0.026 0.000 0.923 166 P HA -0.042 nan 4.420 nan 0.000 0.263 166 P C -0.151 177.143 177.300 -0.009 0.000 1.175 166 P CA 0.547 63.628 63.100 -0.032 0.000 0.761 166 P CB 0.063 31.726 31.700 -0.061 0.000 0.794 167 N N 2.909 121.607 118.700 -0.003 0.000 2.527 167 N HA 0.030 4.765 4.740 -0.007 0.000 0.236 167 N C 0.676 176.197 175.510 0.018 0.000 0.999 167 N CA -0.086 52.979 53.050 0.025 0.000 0.935 167 N CB 0.351 38.873 38.487 0.059 0.000 1.132 167 N HN 0.309 nan 8.380 nan 0.000 0.511 168 E N 2.042 122.252 120.200 0.016 0.000 2.110 168 E HA -0.148 4.198 4.350 -0.007 0.000 0.193 168 E C 1.472 178.103 176.600 0.052 0.000 0.988 168 E CA 1.250 57.661 56.400 0.017 0.000 0.804 168 E CB 0.125 29.827 29.700 0.004 0.000 0.745 168 E HN 0.706 nan 8.360 nan 0.000 0.458 169 A N 1.396 124.250 122.820 0.056 0.000 1.902 169 A HA -0.162 4.154 4.320 -0.007 0.000 0.217 169 A C 2.180 179.849 177.584 0.141 0.000 1.181 169 A CA 1.015 53.104 52.037 0.086 0.000 0.623 169 A CB -0.493 18.547 19.000 0.067 0.000 0.818 169 A HN 0.223 nan 8.150 nan 0.000 0.443 170 L N 0.038 121.336 121.223 0.125 0.000 2.017 170 L HA -0.096 4.240 4.340 -0.007 0.000 0.208 170 L C 2.211 179.138 176.870 0.095 0.000 1.073 170 L CA 1.731 56.662 54.840 0.151 0.000 0.745 170 L CB -0.516 41.629 42.059 0.143 0.000 0.894 170 L HN 0.429 nan 8.230 nan 0.000 0.432 171 I N -0.853 119.742 120.570 0.041 0.000 2.163 171 I HA -0.377 3.789 4.170 -0.007 0.000 0.243 171 I C 2.564 178.716 176.117 0.058 0.000 1.085 171 I CA 1.806 63.102 61.300 -0.006 0.000 1.347 171 I CB -0.499 37.474 38.000 -0.045 0.000 1.044 171 I HN 0.467 nan 8.210 nan 0.000 0.408 172 H N 1.130 120.209 119.070 0.016 0.000 2.353 172 H HA -0.216 4.336 4.556 -0.007 0.000 0.300 172 H C 2.259 177.625 175.328 0.062 0.000 1.090 172 H CA 2.048 58.115 56.048 0.032 0.000 1.327 172 H CB 0.018 29.796 29.762 0.028 0.000 1.383 172 H HN 0.114 nan 8.280 nan 0.000 0.508 173 K N 0.033 120.516 120.400 0.140 0.000 2.057 173 K HA -0.114 4.202 4.320 -0.007 0.000 0.207 173 K C 2.183 178.843 176.600 0.100 0.000 1.049 173 K CA 1.516 57.879 56.287 0.126 0.000 0.931 173 K CB -0.089 32.559 32.500 0.247 0.000 0.714 173 K HN 0.340 nan 8.250 nan 0.000 0.440 174 L N 0.386 121.673 121.223 0.107 0.000 2.093 174 L HA -0.173 4.162 4.340 -0.007 0.000 0.208 174 L C 2.338 179.308 176.870 0.167 0.000 1.085 174 L CA 0.694 55.622 54.840 0.146 0.000 0.755 174 L CB -0.348 41.749 42.059 0.063 0.000 0.904 174 L HN 0.034 nan 8.230 nan 0.000 0.435 175 V N -0.323 119.632 119.914 0.069 0.000 2.287 175 V HA -0.264 3.852 4.120 -0.007 0.000 0.248 175 V C 2.583 178.671 176.094 -0.009 0.000 1.053 175 V CA 1.719 64.048 62.300 0.048 0.000 1.027 175 V CB -0.444 31.359 31.823 -0.034 0.000 0.646 175 V HN 0.435 nan 8.190 nan 0.000 0.447 176 E N 0.013 120.149 120.200 -0.107 0.000 2.047 176 E HA -0.202 4.143 4.350 -0.007 0.000 0.191 176 E C 2.226 178.787 176.600 -0.064 0.000 0.987 176 E CA 1.282 57.617 56.400 -0.108 0.000 0.799 176 E CB -0.278 29.327 29.700 -0.158 0.000 0.752 176 E HN 0.695 nan 8.360 nan 0.000 0.449 177 E N -0.374 119.800 120.200 -0.043 0.000 2.150 177 E HA -0.101 4.245 4.350 -0.007 0.000 0.193 177 E C 1.760 178.183 176.600 -0.296 0.000 0.985 177 E CA 0.472 56.797 56.400 -0.125 0.000 0.814 177 E CB -0.164 29.490 29.700 -0.076 0.000 0.752 177 E HN 0.180 nan 8.360 nan 0.000 0.466 178 F N 1.446 121.227 119.950 -0.282 0.000 2.661 178 F HA -0.059 4.464 4.527 -0.006 0.000 0.298 178 F C 2.363 178.007 175.800 -0.260 0.000 1.137 178 F CA 0.592 58.324 58.000 -0.447 0.000 1.454 178 F CB 0.138 38.483 39.000 -1.090 0.000 1.103 178 F HN -0.077 nan 8.300 nan 0.000 0.577 179 Q N 0.538 120.304 119.800 -0.057 0.000 2.234 179 Q HA -0.186 4.150 4.340 -0.007 0.000 0.206 179 Q C 1.531 177.487 176.000 -0.073 0.000 0.980 179 Q CA 1.187 56.966 55.803 -0.040 0.000 0.869 179 Q CB -0.294 28.425 28.738 -0.031 0.000 0.912 179 Q HN 0.450 nan 8.270 nan 0.000 0.436 180 K N 0.450 120.771 120.400 -0.133 0.000 2.458 180 K HA 0.073 4.389 4.320 -0.007 0.000 0.194 180 K C -0.235 176.275 176.600 -0.151 0.000 1.024 180 K CA -0.260 55.949 56.287 -0.131 0.000 1.108 180 K CB 0.340 32.755 32.500 -0.142 0.000 0.846 180 K HN -0.069 nan 8.250 nan 0.000 0.518 181 R N 0.439 120.838 120.500 -0.170 0.000 3.188 181 R HA -0.130 4.206 4.340 -0.007 0.000 0.247 181 R C -2.628 173.553 176.300 -0.199 0.000 0.918 181 R CA 0.276 56.292 56.100 -0.141 0.000 0.629 181 R CB -2.111 28.158 30.300 -0.052 0.000 1.087 181 R HN 0.334 nan 8.270 nan 0.000 0.462 182 P HA 0.060 nan 4.420 nan 0.000 0.272 182 P C -0.435 176.732 177.300 -0.223 0.000 1.230 182 P CA -0.076 62.824 63.100 -0.332 0.000 0.788 182 P CB 0.708 32.079 31.700 -0.549 0.000 0.949 183 T N 2.418 116.897 114.554 -0.124 0.000 2.761 183 T HA 0.331 4.677 4.350 -0.007 0.000 0.296 183 T C 0.573 175.180 174.700 -0.155 0.000 0.934 183 T CA -0.074 61.961 62.100 -0.108 0.000 1.091 183 T CB -0.400 68.464 68.868 -0.006 0.000 0.896 183 T HN 0.192 nan 8.240 nan 0.000 0.515 184 I N 4.696 125.164 120.570 -0.169 0.000 2.337 184 I HA 0.268 4.434 4.170 -0.007 0.000 0.291 184 I C 0.092 176.069 176.117 -0.234 0.000 1.046 184 I CA -0.423 60.795 61.300 -0.136 0.000 1.324 184 I CB 0.548 38.510 38.000 -0.062 0.000 1.409 184 I HN 0.341 nan 8.210 nan 0.000 0.494 185 I N 5.977 126.422 120.570 -0.210 0.000 2.359 185 I HA 0.685 4.851 4.170 -0.007 0.000 0.294 185 I C 0.217 176.220 176.117 -0.190 0.000 0.987 185 I CA -0.137 60.992 61.300 -0.284 0.000 1.225 185 I CB 1.466 39.303 38.000 -0.271 0.000 1.366 185 I HN 0.675 nan 8.210 nan 0.000 0.466 186 A N 4.774 127.461 122.820 -0.221 0.000 2.612 186 A HA 0.835 5.150 4.320 -0.007 0.000 0.293 186 A C -0.697 176.747 177.584 -0.234 0.000 1.075 186 A CA -0.524 51.404 52.037 -0.182 0.000 0.680 186 A CB 1.399 20.315 19.000 -0.140 0.000 1.279 186 A HN 0.749 nan 8.150 nan 0.000 0.411 187 A N 0.010 122.675 122.820 -0.259 0.000 2.296 187 A HA 0.536 4.852 4.320 -0.007 0.000 0.264 187 A C 0.971 178.321 177.584 -0.390 0.000 1.097 187 A CA 0.603 52.383 52.037 -0.427 0.000 0.811 187 A CB 0.065 18.727 19.000 -0.563 0.000 1.072 187 A HN 1.111 nan 8.150 nan 0.000 0.495 188 E N 0.421 120.314 120.200 -0.511 0.000 2.160 188 E HA -0.172 4.174 4.350 -0.007 0.000 0.195 188 E C 1.939 178.450 176.600 -0.148 0.000 0.991 188 E CA 2.156 58.405 56.400 -0.251 0.000 0.810 188 E CB -0.260 29.340 29.700 -0.167 0.000 0.742 188 E HN 0.722 nan 8.360 nan 0.000 0.466 189 S N -0.985 114.643 115.700 -0.120 0.000 2.555 189 S HA -0.040 4.426 4.470 -0.007 0.000 0.230 189 S C 1.406 175.934 174.600 -0.120 0.000 0.978 189 S CA 0.753 58.926 58.200 -0.046 0.000 0.934 189 S CB -0.049 63.205 63.200 0.089 0.000 0.766 189 S HN 0.270 nan 8.310 nan 0.000 0.533 190 M N 0.339 119.859 119.600 -0.133 0.000 2.603 190 M HA 0.354 4.830 4.480 -0.007 0.000 0.380 190 M C 1.567 177.815 176.300 -0.086 0.000 1.158 190 M CA -0.281 54.945 55.300 -0.123 0.000 0.921 190 M CB 0.590 33.119 32.600 -0.119 0.000 1.417 190 M HN 0.239 nan 8.290 nan 0.000 0.523 191 R N 1.080 121.537 120.500 -0.072 0.000 2.103 191 R HA -0.127 4.209 4.340 -0.007 0.000 0.242 191 R C 1.910 178.265 176.300 0.093 0.000 1.142 191 R CA 2.228 58.342 56.100 0.023 0.000 0.960 191 R CB -0.285 30.018 30.300 0.005 0.000 0.858 191 R HN 0.481 nan 8.270 nan 0.000 0.439 192 G N 0.062 108.855 108.800 -0.012 0.000 2.418 192 G HA2 -0.194 3.761 3.960 -0.007 0.000 0.217 192 G HA3 -0.194 3.761 3.960 -0.007 0.000 0.217 192 G C 1.435 176.355 174.900 0.034 0.000 1.158 192 G CA 0.837 45.932 45.100 -0.008 0.000 0.771 192 G HN 0.232 nan 8.290 nan 0.000 0.545 193 V N 1.637 121.551 119.914 -0.001 0.000 2.295 193 V HA -0.152 3.964 4.120 -0.007 0.000 0.246 193 V C 3.334 179.485 176.094 0.095 0.000 1.049 193 V CA 2.069 64.406 62.300 0.061 0.000 1.024 193 V CB -0.945 30.900 31.823 0.036 0.000 0.648 193 V HN 0.479 nan 8.190 nan 0.000 0.447 194 A N -1.093 121.755 122.820 0.046 0.000 1.877 194 A HA -0.244 4.072 4.320 -0.007 0.000 0.216 194 A C 2.093 179.651 177.584 -0.044 0.000 1.186 194 A CA 1.998 54.029 52.037 -0.010 0.000 0.620 194 A CB -0.842 18.096 19.000 -0.102 0.000 0.822 194 A HN 0.561 nan 8.150 nan 0.000 0.443 195 Y N -0.566 119.731 120.300 -0.005 0.000 2.224 195 Y HA -0.194 4.352 4.550 -0.006 0.000 0.289 195 Y C 2.621 178.531 175.900 0.016 0.000 1.146 195 Y CA 1.905 60.005 58.100 -0.000 0.000 1.182 195 Y CB -0.172 38.276 38.460 -0.020 0.000 0.983 195 Y HN 0.324 nan 8.280 nan 0.000 0.524 196 R N 0.422 121.014 120.500 0.152 0.000 2.081 196 R HA -0.127 4.209 4.340 -0.007 0.000 0.235 196 R C 1.953 178.284 176.300 0.052 0.000 1.131 196 R CA 1.668 57.827 56.100 0.099 0.000 0.960 196 R CB -1.094 29.265 30.300 0.098 0.000 0.856 196 R HN 0.197 nan 8.270 nan 0.000 0.436 197 V N 1.382 121.329 119.914 0.055 0.000 2.287 197 V HA -0.265 3.851 4.120 -0.007 0.000 0.248 197 V C 2.472 178.608 176.094 0.070 0.000 1.053 197 V CA 2.283 64.597 62.300 0.023 0.000 1.027 197 V CB -0.633 31.240 31.823 0.084 0.000 0.646 197 V HN 0.441 nan 8.190 nan 0.000 0.447 198 K N 0.236 120.682 120.400 0.076 0.000 2.032 198 K HA -0.253 4.063 4.320 -0.007 0.000 0.209 198 K C 2.013 178.673 176.600 0.101 0.000 1.048 198 K CA 2.072 58.418 56.287 0.099 0.000 0.927 198 K CB -0.237 32.262 32.500 -0.002 0.000 0.712 198 K HN 0.443 nan 8.250 nan 0.000 0.441 199 N N 0.967 119.711 118.700 0.073 0.000 2.244 199 N HA -0.125 4.611 4.740 -0.007 0.000 0.183 199 N C 1.559 177.068 175.510 -0.001 0.000 1.016 199 N CA 0.934 54.017 53.050 0.056 0.000 0.866 199 N CB -0.114 38.416 38.487 0.071 0.000 0.980 199 N HN 0.293 nan 8.380 nan 0.000 0.430 200 E N 0.129 120.288 120.200 -0.069 0.000 2.072 200 E HA -0.061 4.285 4.350 -0.007 0.000 0.191 200 E C 1.786 178.185 176.600 -0.335 0.000 0.985 200 E CA 0.612 56.880 56.400 -0.220 0.000 0.801 200 E CB -0.326 29.150 29.700 -0.373 0.000 0.750 200 E HN 0.397 nan 8.360 nan 0.000 0.452 201 F N 1.568 121.403 119.950 -0.191 0.000 2.234 201 F HA -0.091 4.432 4.527 -0.006 0.000 0.299 201 F C 2.073 177.835 175.800 -0.064 0.000 1.087 201 F CA 0.922 58.822 58.000 -0.167 0.000 1.340 201 F CB -0.331 38.530 39.000 -0.231 0.000 1.031 201 F HN 0.056 nan 8.300 nan 0.000 0.500 202 N N 0.034 118.799 118.700 0.108 0.000 2.043 202 N HA -0.187 4.549 4.740 -0.007 0.000 0.193 202 N C 1.668 177.195 175.510 0.027 0.000 1.037 202 N CA 1.571 54.663 53.050 0.070 0.000 0.851 202 N CB -0.198 38.325 38.487 0.059 0.000 1.027 202 N HN 0.346 nan 8.380 nan 0.000 0.422 203 E N 0.116 120.313 120.200 -0.005 0.000 2.076 203 E HA -0.021 4.325 4.350 -0.007 0.000 0.190 203 E C 1.290 177.872 176.600 -0.030 0.000 0.979 203 E CA 0.652 57.043 56.400 -0.015 0.000 0.807 203 E CB 0.107 29.797 29.700 -0.018 0.000 0.761 203 E HN 0.356 nan 8.360 nan 0.000 0.454 204 N N 0.477 119.135 118.700 -0.070 0.000 2.278 204 N HA -0.007 4.729 4.740 -0.007 0.000 0.181 204 N C 1.467 176.941 175.510 -0.060 0.000 1.023 204 N CA 1.137 54.138 53.050 -0.083 0.000 0.862 204 N CB 0.006 38.398 38.487 -0.158 0.000 1.003 204 N HN 0.041 nan 8.380 nan 0.000 0.431 205 A N 0.353 123.143 122.820 -0.050 0.000 2.238 205 A HA 0.178 4.494 4.320 -0.007 0.000 0.210 205 A C 0.280 177.897 177.584 0.054 0.000 1.179 205 A CA 0.148 52.200 52.037 0.025 0.000 0.827 205 A CB 0.092 19.168 19.000 0.127 0.000 0.856 205 A HN 0.127 nan 8.150 nan 0.000 0.488 206 K N -0.901 119.525 120.400 0.045 0.000 3.117 206 K HA -0.173 4.143 4.320 -0.007 0.000 0.269 206 K C -0.119 176.518 176.600 0.061 0.000 1.098 206 K CA 1.247 57.560 56.287 0.044 0.000 0.785 206 K CB -2.409 30.107 32.500 0.028 0.000 1.242 206 K HN 0.899 nan 8.250 nan 0.000 0.491 207 I N -4.045 116.581 120.570 0.093 0.000 3.170 207 I HA 0.548 4.714 4.170 -0.007 0.000 0.312 207 I C -0.160 176.015 176.117 0.096 0.000 1.085 207 I CA -0.900 60.457 61.300 0.094 0.000 0.999 207 I CB 2.351 40.421 38.000 0.116 0.000 1.233 207 I HN 0.077 nan 8.210 nan 0.000 0.467 208 E N 3.077 123.321 120.200 0.073 0.000 2.683 208 E HA 0.467 4.813 4.350 -0.007 0.000 0.224 208 E C -2.560 174.069 176.600 0.049 0.000 1.046 208 E CA -2.017 54.419 56.400 0.062 0.000 0.811 208 E CB 0.878 30.604 29.700 0.043 0.000 1.296 208 E HN 0.495 nan 8.360 nan 0.000 0.421 209 P HA 0.220 nan 4.420 nan 0.000 0.297 209 P C -0.662 176.646 177.300 0.013 0.000 1.303 209 P CA -0.386 62.737 63.100 0.039 0.000 0.753 209 P CB 0.922 32.712 31.700 0.150 0.000 1.281 210 S N -2.453 113.227 115.700 -0.033 0.000 2.671 210 S HA 0.705 5.171 4.470 -0.007 0.000 0.277 210 S C -1.160 173.336 174.600 -0.173 0.000 1.165 210 S CA -0.705 57.449 58.200 -0.077 0.000 0.822 210 S CB 0.923 64.093 63.200 -0.050 0.000 1.150 210 S HN 0.167 nan 8.310 nan 0.000 0.479 211 V N 1.090 120.839 119.914 -0.274 0.000 2.709 211 V HA 0.651 4.767 4.120 -0.007 0.000 0.308 211 V C -1.128 174.746 176.094 -0.367 0.000 1.062 211 V CA -0.479 61.573 62.300 -0.414 0.000 0.901 211 V CB 1.850 33.173 31.823 -0.833 0.000 1.003 211 V HN 0.912 nan 8.190 nan 0.000 0.425 212 E N 4.056 123.995 120.200 -0.435 0.000 2.224 212 E HA 0.519 4.865 4.350 -0.007 0.000 0.265 212 E C -1.394 174.964 176.600 -0.402 0.000 0.878 212 E CA -0.641 55.474 56.400 -0.475 0.000 0.759 212 E CB 2.774 31.922 29.700 -0.921 0.000 1.164 212 E HN 0.355 nan 8.360 nan 0.000 0.414 213 I N 3.570 123.986 120.570 -0.256 0.000 2.392 213 I HA 0.349 4.515 4.170 -0.007 0.000 0.295 213 I C 0.385 176.366 176.117 -0.226 0.000 0.985 213 I CA -0.656 60.518 61.300 -0.209 0.000 1.221 213 I CB 0.933 38.875 38.000 -0.096 0.000 1.366 213 I HN 0.355 nan 8.210 nan 0.000 0.467 214 L N 7.554 128.606 121.223 -0.284 0.000 2.357 214 L HA 0.379 4.715 4.340 -0.007 0.000 0.273 214 L C -1.307 175.399 176.870 -0.274 0.000 1.080 214 L CA -1.319 53.329 54.840 -0.320 0.000 0.803 214 L CB 1.173 42.990 42.059 -0.404 0.000 1.174 214 L HN 0.378 nan 8.230 nan 0.000 0.443 215 P HA -0.070 nan 4.420 nan 0.000 0.245 215 P C 0.890 178.217 177.300 0.045 0.000 1.206 215 P CA 0.404 63.445 63.100 -0.098 0.000 0.781 215 P CB 0.425 32.170 31.700 0.075 0.000 0.994 216 E N 2.085 122.316 120.200 0.051 0.000 2.097 216 E HA -0.191 4.155 4.350 -0.007 0.000 0.196 216 E C 1.962 178.684 176.600 0.203 0.000 1.000 216 E CA 1.834 58.325 56.400 0.152 0.000 0.804 216 E CB -1.215 28.514 29.700 0.049 0.000 0.740 216 E HN 0.146 nan 8.360 nan 0.000 0.454 217 A N -0.470 122.388 122.820 0.063 0.000 2.121 217 A HA -0.151 4.165 4.320 -0.007 0.000 0.218 217 A C 1.621 179.432 177.584 0.377 0.000 1.154 217 A CA 1.364 53.502 52.037 0.167 0.000 0.679 217 A CB -0.927 18.019 19.000 -0.090 0.000 0.795 217 A HN 0.528 nan 8.150 nan 0.000 0.458 218 H N -1.915 117.232 119.070 0.128 0.000 2.563 218 H HA 0.001 4.553 4.556 -0.006 0.000 0.272 218 H C 0.751 175.913 175.328 -0.278 0.000 1.005 218 H CA 0.538 56.546 56.048 -0.067 0.000 1.171 218 H CB 0.148 29.791 29.762 -0.199 0.000 1.351 218 H HN 0.629 nan 8.280 nan 0.000 0.602 219 H N -0.552 118.644 119.070 0.211 0.000 2.672 219 H HA 0.087 4.639 4.556 -0.006 0.000 0.277 219 H C 0.351 175.742 175.328 0.105 0.000 1.074 219 H CA 0.391 56.514 56.048 0.126 0.000 1.173 219 H CB 0.704 30.524 29.762 0.097 0.000 1.558 219 H HN 0.626 nan 8.280 nan 0.000 0.539 220 N N -1.529 117.294 118.700 0.205 0.000 2.626 220 N HA -0.156 4.580 4.740 -0.007 0.000 0.339 220 N C 1.257 176.858 175.510 0.150 0.000 0.610 220 N CA -0.145 52.999 53.050 0.156 0.000 1.434 220 N CB -0.338 38.246 38.487 0.162 0.000 1.551 220 N HN 0.089 nan 8.380 nan 0.000 1.653 221 W N 1.943 123.267 121.300 0.039 0.000 2.305 221 W HA -0.064 4.592 4.660 -0.007 0.000 0.308 221 W C 1.744 178.273 176.519 0.016 0.000 1.226 221 W CA 1.970 59.329 57.345 0.023 0.000 1.253 221 W CB -0.441 29.030 29.460 0.019 0.000 1.146 221 W HN 0.263 nan 8.180 nan 0.000 0.507 222 I N 1.531 121.983 120.570 -0.196 0.000 2.335 222 I HA -0.275 3.891 4.170 -0.007 0.000 0.251 222 I C 2.159 177.997 176.117 -0.464 0.000 1.129 222 I CA 2.296 63.248 61.300 -0.581 0.000 1.402 222 I CB -0.812 37.090 38.000 -0.164 0.000 1.069 222 I HN 0.029 nan 8.210 nan 0.000 0.424 223 E N 0.129 120.177 120.200 -0.254 0.000 2.204 223 E HA -0.058 4.288 4.350 -0.007 0.000 0.194 223 E C 2.027 178.499 176.600 -0.213 0.000 0.989 223 E CA 1.266 57.553 56.400 -0.188 0.000 0.824 223 E CB -0.526 29.116 29.700 -0.097 0.000 0.756 223 E HN 0.525 nan 8.360 nan 0.000 0.477 224 G N -0.774 107.869 108.800 -0.262 0.000 3.126 224 G HA2 -0.017 3.939 3.960 -0.007 0.000 0.224 224 G HA3 -0.017 3.939 3.960 -0.007 0.000 0.224 224 G C 0.236 174.958 174.900 -0.298 0.000 1.142 224 G CA 0.097 45.070 45.100 -0.212 0.000 0.759 224 G HN 0.180 nan 8.290 nan 0.000 0.550 225 S N 0.953 116.311 115.700 -0.570 0.000 2.546 225 S HA 0.126 4.592 4.470 -0.007 0.000 0.290 225 S C 1.218 175.665 174.600 -0.255 0.000 1.262 225 S CA 0.805 58.657 58.200 -0.579 0.000 1.083 225 S CB 0.440 63.037 63.200 -1.005 0.000 0.859 225 S HN 0.658 nan 8.310 nan 0.000 0.495 226 E N 3.673 123.804 120.200 -0.114 0.000 2.603 226 E HA 0.185 4.531 4.350 -0.007 0.000 0.218 226 E C 0.138 176.723 176.600 -0.025 0.000 0.878 226 E CA -0.501 55.858 56.400 -0.068 0.000 1.348 226 E CB 0.195 29.860 29.700 -0.059 0.000 1.318 226 E HN 0.515 nan 8.360 nan 0.000 0.673 227 R N 1.481 121.991 120.500 0.017 0.000 2.549 227 R HA 0.620 4.955 4.340 -0.007 0.000 0.267 227 R C 0.055 176.364 176.300 0.014 0.000 1.045 227 R CA -0.137 55.972 56.100 0.015 0.000 1.115 227 R CB 0.968 31.289 30.300 0.034 0.000 1.121 227 R HN 0.122 nan 8.270 nan 0.000 0.543 228 A N 1.224 124.026 122.820 -0.030 0.000 2.507 228 A HA 0.221 4.537 4.320 -0.007 0.000 0.235 228 A C -0.150 177.411 177.584 -0.039 0.000 1.070 228 A CA -0.073 51.935 52.037 -0.049 0.000 0.768 228 A CB 0.355 19.293 19.000 -0.104 0.000 1.011 228 A HN 0.368 nan 8.150 nan 0.000 0.502 229 V N 2.478 122.380 119.914 -0.019 0.000 2.540 229 V HA 0.422 4.538 4.120 -0.007 0.000 0.302 229 V C -0.403 175.672 176.094 -0.033 0.000 1.035 229 V CA -0.499 61.804 62.300 0.006 0.000 0.873 229 V CB 1.778 33.665 31.823 0.106 0.000 0.992 229 V HN 0.635 nan 8.190 nan 0.000 0.428 230 V N 4.278 124.161 119.914 -0.052 0.000 2.350 230 V HA 0.731 4.847 4.120 -0.007 0.000 0.285 230 V C 0.352 176.491 176.094 0.074 0.000 1.014 230 V CA -0.428 61.901 62.300 0.048 0.000 0.831 230 V CB 1.534 33.349 31.823 -0.014 0.000 1.000 230 V HN 0.985 nan 8.190 nan 0.000 0.433 231 A N 6.717 129.601 122.820 0.106 0.000 2.305 231 A HA 0.890 5.206 4.320 -0.007 0.000 0.322 231 A C -0.708 176.937 177.584 0.101 0.000 1.187 231 A CA -0.493 51.574 52.037 0.051 0.000 0.825 231 A CB 0.695 19.704 19.000 0.015 0.000 1.164 231 A HN 0.790 nan 8.150 nan 0.000 0.498 232 L N 1.588 122.829 121.223 0.031 0.000 2.334 232 L HA 0.751 5.086 4.340 -0.007 0.000 0.276 232 L C 0.451 177.285 176.870 -0.060 0.000 1.014 232 L CA -0.388 54.452 54.840 -0.000 0.000 0.815 232 L CB 2.036 44.071 42.059 -0.041 0.000 1.268 232 L HN 0.813 nan 8.230 nan 0.000 0.428 233 T N 0.261 114.766 114.554 -0.082 0.000 2.681 233 T HA 0.641 4.987 4.350 -0.007 0.000 0.296 233 T C -1.537 173.086 174.700 -0.128 0.000 1.157 233 T CA -0.382 61.662 62.100 -0.094 0.000 1.025 233 T CB 2.086 70.911 68.868 -0.071 0.000 1.441 233 T HN 0.604 nan 8.240 nan 0.000 0.504 234 S N 0.073 115.697 115.700 -0.127 0.000 2.543 234 S HA 0.547 5.013 4.470 -0.007 0.000 0.274 234 S C -2.391 172.085 174.600 -0.207 0.000 1.149 234 S CA -1.055 57.041 58.200 -0.173 0.000 0.866 234 S CB 2.013 65.127 63.200 -0.143 0.000 1.111 234 S HN 0.516 nan 8.310 nan 0.000 0.457 235 P HA 0.014 nan 4.420 nan 0.000 0.230 235 P C 0.488 177.602 177.300 -0.310 0.000 1.158 235 P CA 1.108 64.010 63.100 -0.330 0.000 0.769 235 P CB -0.230 31.222 31.700 -0.413 0.000 0.807 236 H N -0.569 118.416 119.070 -0.142 0.000 2.595 236 H HA 0.189 4.742 4.556 -0.006 0.000 0.265 236 H C 1.478 176.588 175.328 -0.364 0.000 0.953 236 H CA -0.485 55.393 56.048 -0.283 0.000 1.197 236 H CB -0.025 29.490 29.762 -0.412 0.000 1.438 236 H HN 0.196 nan 8.280 nan 0.000 0.531 237 I N -0.711 119.763 120.570 -0.159 0.000 3.021 237 I HA 0.359 4.525 4.170 -0.007 0.000 0.303 237 I C -2.459 173.579 176.117 -0.132 0.000 1.044 237 I CA -2.624 58.584 61.300 -0.154 0.000 1.266 237 I CB 0.650 38.609 38.000 -0.067 0.000 1.447 237 I HN -0.275 nan 8.210 nan 0.000 0.593 238 P HA 0.012 nan 4.420 nan 0.000 0.267 238 P C -0.029 177.197 177.300 -0.124 0.000 1.200 238 P CA -0.136 62.845 63.100 -0.198 0.000 0.772 238 P CB 0.514 31.979 31.700 -0.391 0.000 0.855 239 K N 2.179 122.524 120.400 -0.092 0.000 2.113 239 K HA -0.250 4.066 4.320 -0.007 0.000 0.208 239 K C 1.120 177.703 176.600 -0.028 0.000 1.047 239 K CA 1.801 58.058 56.287 -0.049 0.000 0.928 239 K CB -0.481 31.997 32.500 -0.037 0.000 0.716 239 K HN 0.231 nan 8.250 nan 0.000 0.446 240 E N 0.722 120.889 120.200 -0.055 0.000 2.110 240 E HA -0.146 4.200 4.350 -0.007 0.000 0.193 240 E C 1.914 178.576 176.600 0.102 0.000 0.988 240 E CA 1.565 57.964 56.400 -0.001 0.000 0.804 240 E CB -0.222 29.457 29.700 -0.035 0.000 0.745 240 E HN 0.570 nan 8.360 nan 0.000 0.458 241 H N -0.140 118.907 119.070 -0.040 0.000 2.357 241 H HA -0.040 4.512 4.556 -0.007 0.000 0.301 241 H C 2.065 177.362 175.328 -0.052 0.000 1.082 241 H CA 0.907 56.922 56.048 -0.055 0.000 1.342 241 H CB 0.154 29.869 29.762 -0.078 0.000 1.389 241 H HN 0.183 nan 8.280 nan 0.000 0.511 242 Q N 0.510 120.355 119.800 0.075 0.000 2.096 242 Q HA -0.204 4.132 4.340 -0.007 0.000 0.204 242 Q C 2.161 178.175 176.000 0.023 0.000 0.982 242 Q CA 1.513 57.325 55.803 0.016 0.000 0.850 242 Q CB 0.045 28.775 28.738 -0.014 0.000 0.901 242 Q HN 0.344 nan 8.270 nan 0.000 0.422 243 E N 0.489 120.711 120.200 0.037 0.000 2.106 243 E HA -0.133 4.212 4.350 -0.007 0.000 0.192 243 E C 1.888 178.534 176.600 0.077 0.000 0.984 243 E CA 0.919 57.345 56.400 0.043 0.000 0.806 243 E CB 0.164 29.888 29.700 0.039 0.000 0.750 243 E HN 0.110 nan 8.360 nan 0.000 0.458 244 R N -0.117 120.441 120.500 0.098 0.000 2.081 244 R HA -0.084 4.251 4.340 -0.007 0.000 0.235 244 R C 2.321 178.699 176.300 0.130 0.000 1.131 244 R CA 1.286 57.475 56.100 0.149 0.000 0.960 244 R CB -0.885 29.438 30.300 0.037 0.000 0.856 244 R HN 0.204 nan 8.270 nan 0.000 0.436 245 V N 1.529 121.466 119.914 0.038 0.000 2.307 245 V HA -0.234 3.882 4.120 -0.007 0.000 0.245 245 V C 2.598 178.721 176.094 0.048 0.000 1.045 245 V CA 1.799 64.111 62.300 0.020 0.000 1.024 245 V CB -0.527 31.282 31.823 -0.025 0.000 0.651 245 V HN 0.328 nan 8.190 nan 0.000 0.449 246 K N 0.571 120.992 120.400 0.035 0.000 2.044 246 K HA -0.229 4.086 4.320 -0.007 0.000 0.210 246 K C 2.148 178.771 176.600 0.038 0.000 1.049 246 K CA 1.831 58.133 56.287 0.024 0.000 0.927 246 K CB -0.390 32.117 32.500 0.012 0.000 0.713 246 K HN 0.422 nan 8.250 nan 0.000 0.443 247 A N 0.408 123.264 122.820 0.061 0.000 2.019 247 A HA -0.122 4.194 4.320 -0.007 0.000 0.219 247 A C 2.085 179.697 177.584 0.046 0.000 1.164 247 A CA 2.061 54.120 52.037 0.037 0.000 0.644 247 A CB -0.783 18.234 19.000 0.030 0.000 0.805 247 A HN 0.482 nan 8.150 nan 0.000 0.449 248 T N -0.440 114.203 114.554 0.147 0.000 2.701 248 T HA -0.098 4.247 4.350 -0.007 0.000 0.263 248 T C 1.848 176.616 174.700 0.112 0.000 1.040 248 T CA 1.570 63.792 62.100 0.204 0.000 1.147 248 T CB -0.452 68.601 68.868 0.308 0.000 0.865 248 T HN 0.153 nan 8.240 nan 0.000 0.426 249 V N 1.694 121.653 119.914 0.075 0.000 2.515 249 V HA -0.139 3.977 4.120 -0.007 0.000 0.250 249 V C 2.429 178.531 176.094 0.013 0.000 1.058 249 V CA 1.474 63.797 62.300 0.038 0.000 1.064 249 V CB -0.698 31.133 31.823 0.012 0.000 0.675 249 V HN 0.543 nan 8.190 nan 0.000 0.461 250 E N 0.230 120.434 120.200 0.007 0.000 2.209 250 E HA -0.198 4.147 4.350 -0.007 0.000 0.196 250 E C 1.989 178.578 176.600 -0.020 0.000 0.993 250 E CA 1.836 58.230 56.400 -0.011 0.000 0.819 250 E CB -0.081 29.610 29.700 -0.016 0.000 0.745 250 E HN 0.855 nan 8.360 nan 0.000 0.477 251 I N -3.225 117.334 120.570 -0.018 0.000 4.139 251 I HA 0.066 4.231 4.170 -0.007 0.000 0.320 251 I C 1.800 177.894 176.117 -0.039 0.000 1.290 251 I CA 0.032 61.308 61.300 -0.039 0.000 1.253 251 I CB 0.606 38.566 38.000 -0.066 0.000 1.122 251 I HN -0.071 nan 8.210 nan 0.000 0.421 252 V N -1.221 118.689 119.914 -0.007 0.000 3.605 252 V HA 0.699 4.815 4.120 -0.007 0.000 0.284 252 V C 1.182 177.279 176.094 0.006 0.000 1.386 252 V CA 0.320 62.617 62.300 -0.004 0.000 1.053 252 V CB -0.817 31.034 31.823 0.048 0.000 0.857 252 V HN 0.645 nan 8.190 nan 0.000 0.436 253 G N 0.768 109.571 108.800 0.005 0.000 2.528 253 G HA2 0.250 4.206 3.960 -0.007 0.000 0.262 253 G HA3 0.250 4.206 3.960 -0.007 0.000 0.262 253 G C 0.986 175.888 174.900 0.004 0.000 1.200 253 G CA 0.267 45.364 45.100 -0.005 0.000 0.951 253 G HN 2.544 nan 8.290 nan 0.000 0.566 254 G N -2.335 106.459 108.800 -0.010 0.000 2.796 254 G HA2 0.320 4.276 3.960 -0.007 0.000 0.571 254 G HA3 0.320 4.276 3.960 -0.007 0.000 0.571 254 G C 0.024 174.903 174.900 -0.035 0.000 1.370 254 G CA 0.567 45.659 45.100 -0.013 0.000 0.856 254 G HN 2.097 nan 8.290 nan 0.000 0.538 255 S N -0.827 114.849 115.700 -0.040 0.000 2.617 255 S HA 0.700 5.166 4.470 -0.007 0.000 0.283 255 S C 0.251 174.748 174.600 -0.172 0.000 1.189 255 S CA -0.165 57.953 58.200 -0.136 0.000 1.036 255 S CB 1.613 64.735 63.200 -0.130 0.000 1.014 255 S HN 0.905 nan 8.310 nan 0.000 0.522 256 I N 2.286 122.656 120.570 -0.333 0.000 2.509 256 I HA 0.505 4.670 4.170 -0.007 0.000 0.293 256 I C -1.878 173.957 176.117 -0.469 0.000 1.020 256 I CA -0.875 60.279 61.300 -0.244 0.000 1.088 256 I CB 0.980 38.903 38.000 -0.128 0.000 1.267 256 I HN 0.588 nan 8.210 nan 0.000 0.430 257 Y N 6.127 126.422 120.300 -0.008 0.000 2.331 257 Y HA 0.658 5.204 4.550 -0.006 0.000 0.334 257 Y C 0.273 176.100 175.900 -0.122 0.000 0.960 257 Y CA -0.771 57.319 58.100 -0.015 0.000 1.130 257 Y CB 1.904 40.410 38.460 0.077 0.000 1.164 257 Y HN 0.572 nan 8.280 nan 0.000 0.458 258 A N 3.160 125.978 122.820 -0.005 0.000 2.328 258 A HA 0.734 5.050 4.320 -0.007 0.000 0.284 258 A C -0.858 176.625 177.584 -0.169 0.000 1.160 258 A CA -0.528 51.453 52.037 -0.093 0.000 0.818 258 A CB 0.364 19.319 19.000 -0.076 0.000 1.087 258 A HN 0.540 nan 8.150 nan 0.000 0.504 259 V N 3.021 122.786 119.914 -0.249 0.000 2.495 259 V HA 0.248 4.364 4.120 -0.007 0.000 0.298 259 V C 0.000 176.015 176.094 -0.132 0.000 1.031 259 V CA -0.686 61.438 62.300 -0.293 0.000 0.871 259 V CB 1.652 33.181 31.823 -0.489 0.000 0.988 259 V HN 0.983 nan 8.190 nan 0.000 0.432 260 E N 4.728 124.893 120.200 -0.057 0.000 2.217 260 E HA 0.192 4.538 4.350 -0.007 0.000 0.279 260 E C -0.140 176.427 176.600 -0.055 0.000 1.068 260 E CA -0.263 56.130 56.400 -0.013 0.000 0.882 260 E CB 0.674 30.336 29.700 -0.063 0.000 1.039 260 E HN 0.444 nan 8.360 nan 0.000 0.418 261 M N 3.745 123.488 119.600 0.237 0.000 3.057 261 M HA 0.095 4.571 4.480 -0.007 0.000 0.246 261 M C -0.688 175.948 176.300 0.559 0.000 1.289 261 M CA 0.003 55.468 55.300 0.276 0.000 1.161 261 M CB -1.409 31.280 32.600 0.149 0.000 1.302 261 M HN 0.451 nan 8.290 nan 0.000 0.483 262 H N -2.978 116.392 119.070 0.500 0.000 2.676 262 H HA 0.529 5.081 4.556 -0.007 0.000 0.352 262 H C -2.329 173.073 175.328 0.123 0.000 1.193 262 H CA -2.411 53.755 56.048 0.198 0.000 1.243 262 H CB -0.683 29.044 29.762 -0.057 0.000 1.751 262 H HN -0.185 nan 8.280 nan 0.000 0.567 263 P HA -0.214 nan 4.420 nan 0.000 0.216 263 P C 1.403 178.853 177.300 0.250 0.000 1.153 263 P CA 2.133 65.289 63.100 0.093 0.000 0.858 263 P CB 0.245 31.861 31.700 -0.141 0.000 0.789 264 K N -0.397 120.156 120.400 0.254 0.000 2.032 264 K HA -0.118 4.198 4.320 -0.007 0.000 0.209 264 K C 2.218 179.037 176.600 0.364 0.000 1.048 264 K CA 1.993 58.432 56.287 0.253 0.000 0.927 264 K CB -1.104 31.465 32.500 0.115 0.000 0.712 264 K HN 0.081 nan 8.250 nan 0.000 0.441 265 G N 0.280 109.393 108.800 0.521 0.000 2.408 265 G HA2 -0.165 3.790 3.960 -0.007 0.000 0.217 265 G HA3 -0.165 3.790 3.960 -0.007 0.000 0.217 265 G C 1.470 176.542 174.900 0.286 0.000 1.150 265 G CA 0.756 46.034 45.100 0.296 0.000 0.776 265 G HN 0.213 nan 8.290 nan 0.000 0.542 266 V N 0.797 120.907 119.914 0.328 0.000 2.323 266 V HA -0.052 4.064 4.120 -0.007 0.000 0.244 266 V C 2.887 179.204 176.094 0.371 0.000 1.041 266 V CA 1.237 63.748 62.300 0.351 0.000 1.025 266 V CB -0.359 31.705 31.823 0.402 0.000 0.656 266 V HN 0.323 nan 8.190 nan 0.000 0.451 267 L N -0.309 121.122 121.223 0.346 0.000 2.083 267 L HA -0.150 4.186 4.340 -0.007 0.000 0.209 267 L C 2.604 179.723 176.870 0.416 0.000 1.083 267 L CA 1.525 56.585 54.840 0.367 0.000 0.752 267 L CB -0.546 41.668 42.059 0.259 0.000 0.899 267 L HN 0.313 nan 8.230 nan 0.000 0.433 268 S N -0.325 115.572 115.700 0.329 0.000 2.355 268 S HA -0.183 4.283 4.470 -0.007 0.000 0.222 268 S C 1.785 176.521 174.600 0.226 0.000 1.031 268 S CA 1.260 59.616 58.200 0.260 0.000 0.993 268 S CB -0.379 62.960 63.200 0.232 0.000 0.859 268 S HN 0.382 nan 8.310 nan 0.000 0.453 269 F N 2.248 122.273 119.950 0.125 0.000 2.102 269 F HA -0.051 4.471 4.527 -0.007 0.000 0.298 269 F C 1.783 177.603 175.800 0.034 0.000 1.105 269 F CA 1.287 59.328 58.000 0.068 0.000 1.239 269 F CB -0.210 38.835 39.000 0.074 0.000 0.991 269 F HN 0.074 nan 8.300 nan 0.000 0.474 270 L N 0.083 121.356 121.223 0.084 0.000 2.201 270 L HA -0.144 4.192 4.340 -0.007 0.000 0.212 270 L C 2.661 179.436 176.870 -0.159 0.000 1.105 270 L CA 0.771 55.598 54.840 -0.023 0.000 0.775 270 L CB -0.696 41.526 42.059 0.271 0.000 0.913 270 L HN 0.143 nan 8.230 nan 0.000 0.440 271 R N 0.520 120.951 120.500 -0.114 0.000 2.075 271 R HA -0.157 4.179 4.340 -0.007 0.000 0.232 271 R C 1.616 177.573 176.300 -0.572 0.000 1.126 271 R CA 1.662 57.435 56.100 -0.545 0.000 0.963 271 R CB -0.191 29.961 30.300 -0.247 0.000 0.858 271 R HN 0.335 nan 8.270 nan 0.000 0.435 272 D N 0.126 120.293 120.400 -0.388 0.000 2.117 272 D HA -0.123 4.512 4.640 -0.007 0.000 0.197 272 D C 1.984 177.974 176.300 -0.518 0.000 0.987 272 D CA 1.029 54.798 54.000 -0.385 0.000 0.829 272 D CB -0.142 40.502 40.800 -0.259 0.000 0.961 272 D HN 0.059 nan 8.370 nan 0.000 0.460 273 V N 1.092 120.619 119.914 -0.644 0.000 2.343 273 V HA -0.184 3.932 4.120 -0.007 0.000 0.247 273 V C 2.564 178.192 176.094 -0.776 0.000 1.051 273 V CA 2.065 63.965 62.300 -0.667 0.000 1.036 273 V CB -1.028 30.394 31.823 -0.668 0.000 0.654 273 V HN 0.237 nan 8.190 nan 0.000 0.451 274 G N -0.026 108.234 108.800 -0.900 0.000 2.459 274 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.217 274 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.217 274 G C 1.574 175.711 174.900 -1.272 0.000 1.183 274 G CA 1.202 45.490 45.100 -1.352 0.000 0.776 274 G HN 0.488 nan 8.290 nan 0.000 0.552 275 I N 1.470 121.407 120.570 -1.055 0.000 2.226 275 I HA -0.199 3.967 4.170 -0.007 0.000 0.245 275 I C 3.321 179.179 176.117 -0.432 0.000 1.100 275 I CA 0.991 61.922 61.300 -0.615 0.000 1.374 275 I CB -0.287 37.460 38.000 -0.423 0.000 1.057 275 I HN 0.253 nan 8.210 nan 0.000 0.413 276 A N 0.950 123.516 122.820 -0.424 0.000 1.908 276 A HA -0.258 4.058 4.320 -0.007 0.000 0.218 276 A C 2.521 179.906 177.584 -0.331 0.000 1.181 276 A CA 2.441 54.314 52.037 -0.272 0.000 0.627 276 A CB -0.933 17.965 19.000 -0.170 0.000 0.818 276 A HN 0.548 nan 8.150 nan 0.000 0.445 277 S N -0.485 114.775 115.700 -0.734 0.000 2.382 277 S HA -0.110 4.356 4.470 -0.007 0.000 0.228 277 S C 1.732 176.106 174.600 -0.377 0.000 1.027 277 S CA 1.416 59.100 58.200 -0.860 0.000 0.991 277 S CB -0.874 61.522 63.200 -1.339 0.000 0.823 277 S HN 0.255 nan 8.310 nan 0.000 0.469 278 V N 2.222 121.942 119.914 -0.324 0.000 2.358 278 V HA -0.118 3.998 4.120 -0.007 0.000 0.246 278 V C 2.701 178.729 176.094 -0.110 0.000 1.047 278 V CA 1.944 64.144 62.300 -0.166 0.000 1.035 278 V CB -0.670 31.079 31.823 -0.123 0.000 0.658 278 V HN 0.497 nan 8.190 nan 0.000 0.452 279 K N -0.395 119.933 120.400 -0.120 0.000 2.097 279 K HA -0.160 4.156 4.320 -0.007 0.000 0.206 279 K C 2.095 178.680 176.600 -0.026 0.000 1.049 279 K CA 1.266 57.517 56.287 -0.061 0.000 0.933 279 K CB -0.339 32.127 32.500 -0.057 0.000 0.717 279 K HN 0.259 nan 8.250 nan 0.000 0.442 280 L N 1.185 122.401 121.223 -0.011 0.000 2.083 280 L HA -0.099 4.237 4.340 -0.007 0.000 0.209 280 L C 2.176 179.062 176.870 0.026 0.000 1.083 280 L CA 1.660 56.528 54.840 0.045 0.000 0.752 280 L CB -0.716 41.440 42.059 0.160 0.000 0.899 280 L HN 0.111 nan 8.230 nan 0.000 0.433 281 A N -0.652 122.165 122.820 -0.004 0.000 1.917 281 A HA -0.267 4.048 4.320 -0.007 0.000 0.219 281 A C 2.161 179.744 177.584 -0.002 0.000 1.182 281 A CA 2.037 54.072 52.037 -0.005 0.000 0.633 281 A CB -0.665 18.319 19.000 -0.027 0.000 0.819 281 A HN 0.624 nan 8.150 nan 0.000 0.448 282 E N -0.467 119.727 120.200 -0.009 0.000 2.051 282 E HA -0.162 4.184 4.350 -0.007 0.000 0.192 282 E C 1.912 178.514 176.600 0.003 0.000 0.991 282 E CA 1.275 57.673 56.400 -0.004 0.000 0.799 282 E CB -0.323 29.371 29.700 -0.009 0.000 0.748 282 E HN 0.708 nan 8.360 nan 0.000 0.449 283 I N 0.881 121.455 120.570 0.007 0.000 2.208 283 I HA -0.272 3.894 4.170 -0.007 0.000 0.245 283 I C 2.298 178.423 176.117 0.013 0.000 1.097 283 I CA 1.205 62.511 61.300 0.011 0.000 1.363 283 I CB -0.168 37.841 38.000 0.014 0.000 1.051 283 I HN 0.009 nan 8.210 nan 0.000 0.413 284 R N 0.722 121.232 120.500 0.016 0.000 2.307 284 R HA 0.075 4.411 4.340 -0.007 0.000 0.199 284 R C 1.279 177.587 176.300 0.013 0.000 1.000 284 R CA 0.689 56.799 56.100 0.018 0.000 1.023 284 R CB -0.071 30.244 30.300 0.026 0.000 0.908 284 R HN 0.506 nan 8.270 nan 0.000 0.473 285 G N 1.454 110.259 108.800 0.009 0.000 2.198 285 G HA2 -0.250 3.705 3.960 -0.007 0.000 0.257 285 G HA3 -0.250 3.705 3.960 -0.007 0.000 0.257 285 G C 0.070 174.974 174.900 0.006 0.000 1.042 285 G CA 0.346 45.450 45.100 0.007 0.000 0.791 285 G HN 0.287 nan 8.290 nan 0.000 0.502 286 V N -2.830 117.087 119.914 0.006 0.000 2.715 286 V HA 0.799 4.915 4.120 -0.007 0.000 0.310 286 V C 0.374 176.467 176.094 -0.000 0.000 1.054 286 V CA -1.634 60.669 62.300 0.005 0.000 0.928 286 V CB 2.039 33.867 31.823 0.008 0.000 1.007 286 V HN 0.303 nan 8.190 nan 0.000 0.437 287 N N 5.183 123.883 118.700 -0.001 0.000 2.452 287 N HA 0.253 4.989 4.740 -0.007 0.000 0.266 287 N C -1.375 174.130 175.510 -0.008 0.000 1.209 287 N CA -1.557 51.490 53.050 -0.004 0.000 0.929 287 N CB 1.575 40.060 38.487 -0.003 0.000 1.063 287 N HN 0.614 nan 8.380 nan 0.000 0.472 288 P HA -0.109 nan 4.420 nan 0.000 0.220 288 P C 1.513 178.803 177.300 -0.016 0.000 1.152 288 P CA 0.392 63.481 63.100 -0.019 0.000 0.812 288 P CB 0.497 32.184 31.700 -0.023 0.000 0.792 289 L N 0.169 121.383 121.223 -0.014 0.000 2.072 289 L HA 0.208 4.543 4.340 -0.007 0.000 0.205 289 L C 1.150 178.008 176.870 -0.019 0.000 1.079 289 L CA 0.805 55.633 54.840 -0.020 0.000 0.752 289 L CB -1.484 40.562 42.059 -0.022 0.000 0.906 289 L HN -0.183 nan 8.230 nan 0.000 0.436 290 A N -0.447 122.366 122.820 -0.013 0.000 2.492 290 A HA 0.395 4.710 4.320 -0.007 0.000 0.254 290 A C 0.377 177.956 177.584 -0.008 0.000 1.091 290 A CA 0.484 52.516 52.037 -0.009 0.000 0.768 290 A CB -0.609 18.388 19.000 -0.005 0.000 1.028 290 A HN 0.513 nan 8.150 nan 0.000 0.498 291 T N 1.420 115.969 114.554 -0.008 0.000 3.401 291 T HA 0.458 4.804 4.350 -0.007 0.000 0.341 291 T C -1.849 172.850 174.700 -0.002 0.000 1.674 291 T CA -1.169 60.927 62.100 -0.006 0.000 1.600 291 T CB 0.970 69.831 68.868 -0.010 0.000 0.974 291 T HN 0.453 nan 8.240 nan 0.000 0.672 292 P HA -0.105 nan 4.420 nan 0.000 0.217 292 P C 1.441 178.744 177.300 0.005 0.000 1.150 292 P CA 0.894 63.996 63.100 0.003 0.000 0.832 292 P CB 0.333 32.035 31.700 0.004 0.000 0.787 293 R N -0.455 120.048 120.500 0.006 0.000 2.066 293 R HA -0.002 4.334 4.340 -0.007 0.000 0.232 293 R C 2.675 178.979 176.300 0.006 0.000 1.131 293 R CA 1.116 57.220 56.100 0.008 0.000 0.955 293 R CB -0.849 29.457 30.300 0.010 0.000 0.851 293 R HN 0.203 nan 8.270 nan 0.000 0.432 294 I N 1.190 121.762 120.570 0.003 0.000 2.163 294 I HA -0.298 3.868 4.170 -0.007 0.000 0.243 294 I C 1.558 177.675 176.117 -0.000 0.000 1.085 294 I CA 1.385 62.684 61.300 -0.000 0.000 1.347 294 I CB -0.328 37.670 38.000 -0.004 0.000 1.044 294 I HN 0.120 nan 8.210 nan 0.000 0.408 295 D N 0.993 121.394 120.400 0.001 0.000 2.117 295 D HA -0.150 4.486 4.640 -0.007 0.000 0.197 295 D C 2.229 178.533 176.300 0.006 0.000 0.987 295 D CA 1.571 55.573 54.000 0.003 0.000 0.829 295 D CB -0.262 40.541 40.800 0.003 0.000 0.961 295 D HN 0.367 nan 8.370 nan 0.000 0.460 296 A N 0.399 123.223 122.820 0.007 0.000 1.930 296 A HA -0.078 4.238 4.320 -0.007 0.000 0.217 296 A C 2.334 179.925 177.584 0.011 0.000 1.175 296 A CA 0.734 52.776 52.037 0.009 0.000 0.627 296 A CB -0.726 18.279 19.000 0.009 0.000 0.815 296 A HN 0.192 nan 8.150 nan 0.000 0.443 297 L N -0.641 120.588 121.223 0.009 0.000 2.046 297 L HA -0.221 4.115 4.340 -0.007 0.000 0.208 297 L C 2.573 179.450 176.870 0.012 0.000 1.077 297 L CA 1.729 56.576 54.840 0.011 0.000 0.747 297 L CB -0.352 41.712 42.059 0.008 0.000 0.896 297 L HN 0.354 nan 8.230 nan 0.000 0.432 298 K N -0.314 120.090 120.400 0.007 0.000 2.063 298 K HA -0.184 4.131 4.320 -0.007 0.000 0.208 298 K C 2.221 178.831 176.600 0.016 0.000 1.048 298 K CA 1.397 57.688 56.287 0.007 0.000 0.928 298 K CB -0.100 32.402 32.500 0.002 0.000 0.713 298 K HN 0.234 nan 8.250 nan 0.000 0.442 299 R N 0.145 120.655 120.500 0.015 0.000 2.119 299 R HA -0.046 4.290 4.340 -0.007 0.000 0.222 299 R C 2.241 178.553 176.300 0.021 0.000 1.088 299 R CA 0.878 56.989 56.100 0.018 0.000 0.984 299 R CB -0.056 30.252 30.300 0.015 0.000 0.884 299 R HN 0.002 nan 8.270 nan 0.000 0.447 300 R N 0.694 121.206 120.500 0.020 0.000 2.092 300 R HA 0.017 4.353 4.340 -0.007 0.000 0.231 300 R C 0.246 176.563 176.300 0.029 0.000 1.119 300 R CA 1.276 57.390 56.100 0.022 0.000 0.970 300 R CB -0.158 30.154 30.300 0.020 0.000 0.864 300 R HN 0.054 nan 8.270 nan 0.000 0.440 301 L N 0.000 121.244 121.223 0.034 0.000 2.949 301 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 301 L CA 0.000 54.869 54.840 0.048 0.000 0.813 301 L CB 0.000 42.094 42.059 0.058 0.000 0.961 301 L HN 0.000 nan 8.230 nan 0.000 0.502