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 2r6z_1_B DATA FIRST_RESID 2 DATA SEQUENCE TDILIDDTAT EAVRTLIRAF PLVPVSQPPE QGSYLLAEHD TVSLRLVGEK DATA SEQUENCE SNVIVDFTSG AAQYRRTKGG GELIAKAVNH TAHPTVWDAT AGLGRDSFVL DATA SEQUENCE ASLGLTVTAF EQHPAVACLL SDGIRRALLN PETQDTAARI NLHFGNAAEQ DATA SEQUENCE XPALVKTQGK PDIVYLDPXY PXXXXXXXXX XXXAYFHRLV GEAQDEVVLL DATA SEQUENCE HTARQTAKKR VVVKRPRLGE HLAGQAPAYQ YTGKSTRFDV YLPYGADKGL DATA SEQUENCE EHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.745 174.700 0.075 0.000 1.109 2 T CA 0.000 62.147 62.100 0.079 0.000 1.349 2 T CB 0.000 68.919 68.868 0.086 0.000 0.612 3 D N 2.177 122.632 120.400 0.091 0.000 2.304 3 D HA 0.525 5.165 4.640 -0.000 0.000 0.247 3 D C -0.137 176.237 176.300 0.123 0.000 1.089 3 D CA -0.212 53.841 54.000 0.088 0.000 0.910 3 D CB 1.446 42.288 40.800 0.071 0.000 1.199 3 D HN 0.502 nan 8.370 nan 0.000 0.426 4 I N 2.176 122.804 120.570 0.097 0.000 2.500 4 I HA 0.172 4.342 4.170 -0.000 0.000 0.286 4 I C -1.634 174.540 176.117 0.095 0.000 1.063 4 I CA -0.943 60.420 61.300 0.106 0.000 1.062 4 I CB 1.360 39.394 38.000 0.057 0.000 1.223 4 I HN 0.070 nan 8.210 nan 0.000 0.435 5 L N 9.057 130.370 121.223 0.150 0.000 2.278 5 L HA 0.489 4.828 4.340 -0.000 0.000 0.287 5 L C -0.741 176.165 176.870 0.060 0.000 1.072 5 L CA 0.159 55.056 54.840 0.095 0.000 0.819 5 L CB 0.747 42.894 42.059 0.148 0.000 1.176 5 L HN 0.423 nan 8.230 nan 0.000 0.435 6 I N 5.304 125.890 120.570 0.026 0.000 2.307 6 I HA 0.196 4.366 4.170 -0.000 0.000 0.287 6 I C 0.284 176.396 176.117 -0.009 0.000 1.054 6 I CA -0.436 60.869 61.300 0.008 0.000 1.218 6 I CB 0.621 38.625 38.000 0.007 0.000 1.398 6 I HN 0.597 nan 8.210 nan 0.000 0.475 7 D N 4.791 125.176 120.400 -0.025 0.000 2.382 7 D HA -0.054 4.586 4.640 -0.000 0.000 0.240 7 D C 0.595 176.862 176.300 -0.056 0.000 1.146 7 D CA -0.104 53.866 54.000 -0.049 0.000 0.897 7 D CB 1.354 42.100 40.800 -0.090 0.000 1.197 7 D HN 0.449 nan 8.370 nan 0.000 0.432 8 D N 0.813 121.180 120.400 -0.054 0.000 2.218 8 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 8 D C 1.808 178.079 176.300 -0.050 0.000 0.976 8 D CA 1.329 55.304 54.000 -0.041 0.000 0.853 8 D CB -0.197 40.585 40.800 -0.031 0.000 0.939 8 D HN 0.565 nan 8.370 nan 0.000 0.481 9 T N -2.001 112.492 114.554 -0.102 0.000 3.113 9 T HA 0.259 4.609 4.350 -0.000 0.000 0.256 9 T C 0.980 175.639 174.700 -0.069 0.000 1.131 9 T CA 0.105 62.138 62.100 -0.112 0.000 1.074 9 T CB -0.128 68.538 68.868 -0.336 0.000 0.944 9 T HN 0.094 nan 8.240 nan 0.000 0.516 10 A N 3.064 125.844 122.820 -0.067 0.000 2.548 10 A HA 0.445 4.765 4.320 -0.000 0.000 0.247 10 A C 1.076 178.665 177.584 0.008 0.000 1.067 10 A CA -0.045 51.978 52.037 -0.023 0.000 0.757 10 A CB -0.411 18.576 19.000 -0.021 0.000 0.996 10 A HN 0.680 nan 8.150 nan 0.000 0.504 11 T N 0.325 114.897 114.554 0.029 0.000 2.802 11 T HA 0.273 4.623 4.350 -0.000 0.000 0.305 11 T C 0.945 175.656 174.700 0.019 0.000 1.053 11 T CA 0.439 62.557 62.100 0.030 0.000 1.058 11 T CB 0.552 69.442 68.868 0.037 0.000 0.988 11 T HN 0.750 nan 8.240 nan 0.000 0.539 12 E N 1.105 121.315 120.200 0.017 0.000 2.204 12 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 12 E C 2.170 178.778 176.600 0.013 0.000 0.989 12 E CA 1.132 57.539 56.400 0.012 0.000 0.824 12 E CB -0.933 28.773 29.700 0.010 0.000 0.756 12 E HN 0.723 nan 8.360 nan 0.000 0.477 13 A N 1.323 124.153 122.820 0.016 0.000 1.877 13 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 13 A C 2.537 180.133 177.584 0.020 0.000 1.186 13 A CA 1.679 53.726 52.037 0.017 0.000 0.620 13 A CB -0.967 18.044 19.000 0.018 0.000 0.822 13 A HN 0.185 nan 8.150 nan 0.000 0.443 14 V N 0.112 120.039 119.914 0.021 0.000 2.295 14 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 14 V C 2.648 178.757 176.094 0.024 0.000 1.049 14 V CA 2.350 64.662 62.300 0.021 0.000 1.024 14 V CB -0.867 30.965 31.823 0.015 0.000 0.648 14 V HN 0.537 nan 8.190 nan 0.000 0.447 15 R N -0.363 120.148 120.500 0.018 0.000 2.105 15 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 15 R C 2.343 178.653 176.300 0.018 0.000 1.135 15 R CA 1.915 58.026 56.100 0.017 0.000 0.967 15 R CB -0.657 29.649 30.300 0.011 0.000 0.861 15 R HN 0.507 nan 8.270 nan 0.000 0.442 16 T N 1.486 116.048 114.554 0.015 0.000 2.812 16 T HA -0.054 4.296 4.350 -0.000 0.000 0.264 16 T C 1.785 176.492 174.700 0.011 0.000 1.042 16 T CA 0.751 62.856 62.100 0.007 0.000 1.140 16 T CB -0.086 68.783 68.868 0.002 0.000 0.870 16 T HN 0.175 nan 8.240 nan 0.000 0.445 17 L N 1.847 123.090 121.223 0.034 0.000 2.017 17 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 17 L C 2.336 179.290 176.870 0.140 0.000 1.073 17 L CA 1.538 56.421 54.840 0.071 0.000 0.745 17 L CB -0.398 41.714 42.059 0.089 0.000 0.894 17 L HN 0.367 nan 8.230 nan 0.000 0.432 18 I N -2.680 117.971 120.570 0.135 0.000 2.756 18 I HA -0.216 3.954 4.170 -0.000 0.000 0.262 18 I C 2.484 178.683 176.117 0.137 0.000 1.225 18 I CA 1.136 62.552 61.300 0.193 0.000 1.472 18 I CB -0.682 37.374 38.000 0.093 0.000 1.094 18 I HN 0.258 nan 8.210 nan 0.000 0.454 19 R N 1.865 122.393 120.500 0.047 0.000 2.285 19 R HA 0.020 4.360 4.340 -0.000 0.000 0.213 19 R C 1.931 178.192 176.300 -0.066 0.000 1.068 19 R CA 1.011 57.111 56.100 -0.000 0.000 1.004 19 R CB -0.063 30.230 30.300 -0.012 0.000 0.873 19 R HN 0.547 nan 8.270 nan 0.000 0.467 20 A N -0.306 122.413 122.820 -0.168 0.000 2.275 20 A HA 0.204 4.524 4.320 -0.000 0.000 0.212 20 A C -0.340 176.847 177.584 -0.662 0.000 1.201 20 A CA -0.090 51.706 52.037 -0.402 0.000 0.843 20 A CB 0.206 18.886 19.000 -0.534 0.000 0.873 20 A HN 0.155 nan 8.150 nan 0.000 0.492 21 F N 0.021 119.905 119.950 -0.110 0.000 2.508 21 F HA 0.415 4.942 4.527 -0.000 0.000 0.325 21 F C -2.041 173.726 175.800 -0.055 0.000 1.090 21 F CA -2.678 55.225 58.000 -0.163 0.000 0.945 21 F CB 1.648 40.499 39.000 -0.248 0.000 1.156 21 F HN -0.087 nan 8.300 nan 0.000 0.463 22 P HA 0.111 nan 4.420 nan 0.000 0.238 22 P C -0.763 176.606 177.300 0.116 0.000 1.729 22 P CA 0.573 63.757 63.100 0.140 0.000 1.055 22 P CB -0.218 31.589 31.700 0.178 0.000 1.980 23 L N 0.906 122.188 121.223 0.100 0.000 2.365 23 L HA 0.535 4.875 4.340 -0.000 0.000 0.267 23 L C 0.411 177.315 176.870 0.056 0.000 1.033 23 L CA -1.428 53.456 54.840 0.075 0.000 0.802 23 L CB 1.674 43.775 42.059 0.070 0.000 1.267 23 L HN -0.174 nan 8.230 nan 0.000 0.457 24 V N 1.350 121.293 119.914 0.048 0.000 2.304 24 V HA 0.277 4.397 4.120 -0.000 0.000 0.278 24 V C -2.300 173.813 176.094 0.031 0.000 1.018 24 V CA -1.649 60.672 62.300 0.036 0.000 0.814 24 V CB 1.083 32.924 31.823 0.030 0.000 1.021 24 V HN 0.556 nan 8.190 nan 0.000 0.440 25 P HA 0.168 nan 4.420 nan 0.000 0.267 25 P C -0.538 176.767 177.300 0.008 0.000 1.205 25 P CA 0.277 63.389 63.100 0.020 0.000 0.765 25 P CB 0.745 32.454 31.700 0.016 0.000 0.828 26 V N 0.369 120.283 119.914 0.001 0.000 2.823 26 V HA 0.495 4.615 4.120 -0.000 0.000 0.312 26 V C 1.015 177.092 176.094 -0.028 0.000 1.072 26 V CA -0.459 61.828 62.300 -0.022 0.000 0.937 26 V CB 1.821 33.616 31.823 -0.048 0.000 1.013 26 V HN 0.474 nan 8.190 nan 0.000 0.430 27 S N 1.426 117.106 115.700 -0.034 0.000 2.562 27 S HA 0.146 4.616 4.470 -0.000 0.000 0.221 27 S C 0.464 175.035 174.600 -0.047 0.000 0.975 27 S CA 0.511 58.692 58.200 -0.032 0.000 0.918 27 S CB -0.576 62.608 63.200 -0.027 0.000 0.772 27 S HN 1.193 nan 8.310 nan 0.000 0.531 28 Q N -0.957 118.798 119.800 -0.075 0.000 2.522 28 Q HA 0.577 4.917 4.340 -0.000 0.000 0.285 28 Q C -3.554 172.322 176.000 -0.206 0.000 0.982 28 Q CA -2.367 53.371 55.803 -0.110 0.000 0.805 28 Q CB 0.322 29.008 28.738 -0.087 0.000 1.457 28 Q HN -0.058 nan 8.270 nan 0.000 0.394 29 P HA 0.129 nan 4.420 nan 0.000 0.269 29 P C -2.280 174.773 177.300 -0.411 0.000 1.215 29 P CA -0.471 62.238 63.100 -0.651 0.000 0.780 29 P CB -0.075 31.242 31.700 -0.639 0.000 0.898 30 P HA 0.061 nan 4.420 nan 0.000 0.274 30 P C 0.352 177.572 177.300 -0.132 0.000 1.260 30 P CA 0.061 63.048 63.100 -0.189 0.000 0.793 30 P CB 0.894 32.524 31.700 -0.117 0.000 1.048 31 E N -0.656 119.502 120.200 -0.069 0.000 2.299 31 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 31 E C 0.423 177.014 176.600 -0.015 0.000 0.998 31 E CA 1.012 57.388 56.400 -0.040 0.000 0.851 31 E CB 0.325 30.009 29.700 -0.027 0.000 0.795 31 E HN 0.540 nan 8.360 nan 0.000 0.492 32 Q N -1.496 118.302 119.800 -0.005 0.000 2.462 32 Q HA 0.538 4.878 4.340 -0.000 0.000 0.285 32 Q C -0.010 176.018 176.000 0.046 0.000 1.035 32 Q CA -0.314 55.501 55.803 0.021 0.000 0.799 32 Q CB 2.567 31.315 28.738 0.017 0.000 1.452 32 Q HN 0.115 nan 8.270 nan 0.000 0.404 33 G N 0.996 109.834 108.800 0.062 0.000 2.693 33 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.226 33 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.226 33 G C -0.286 174.699 174.900 0.143 0.000 1.354 33 G CA -0.269 44.880 45.100 0.082 0.000 0.873 33 G HN 1.069 nan 8.290 nan 0.000 0.562 34 S N -0.569 115.210 115.700 0.131 0.000 2.693 34 S HA 0.939 5.409 4.470 -0.000 0.000 0.276 34 S C -0.357 174.404 174.600 0.268 0.000 1.192 34 S CA 0.616 58.901 58.200 0.142 0.000 0.994 34 S CB 1.986 65.204 63.200 0.031 0.000 1.012 34 S HN 2.348 nan 8.310 nan 0.000 0.550 35 Y N -2.425 117.872 120.300 -0.004 0.000 2.732 35 Y HA 0.585 5.135 4.550 -0.000 0.000 0.342 35 Y C -1.964 173.926 175.900 -0.017 0.000 1.203 35 Y CA -1.535 56.563 58.100 -0.004 0.000 1.092 35 Y CB 0.187 38.644 38.460 -0.005 0.000 1.345 35 Y HN 0.663 nan 8.280 nan 0.000 0.458 36 L N 2.760 124.002 121.223 0.032 0.000 2.357 36 L HA 0.595 4.935 4.340 -0.000 0.000 0.273 36 L C -0.939 175.923 176.870 -0.012 0.000 1.080 36 L CA -1.095 53.700 54.840 -0.074 0.000 0.803 36 L CB 1.515 43.556 42.059 -0.030 0.000 1.174 36 L HN 0.676 nan 8.230 nan 0.000 0.443 37 L N 2.841 124.011 121.223 -0.089 0.000 2.372 37 L HA 0.637 4.977 4.340 -0.000 0.000 0.274 37 L C -0.463 176.390 176.870 -0.028 0.000 0.988 37 L CA -0.294 54.537 54.840 -0.016 0.000 0.833 37 L CB 1.464 43.485 42.059 -0.062 0.000 1.236 37 L HN 0.573 nan 8.230 nan 0.000 0.410 38 A N 4.794 127.610 122.820 -0.006 0.000 2.341 38 A HA 0.627 4.947 4.320 -0.000 0.000 0.326 38 A C -0.331 177.232 177.584 -0.036 0.000 1.402 38 A CA -0.386 51.641 52.037 -0.018 0.000 0.957 38 A CB 0.061 19.058 19.000 -0.006 0.000 1.151 38 A HN 0.748 nan 8.150 nan 0.000 0.533 39 E N 2.406 122.577 120.200 -0.048 0.000 2.248 39 E HA 0.491 4.841 4.350 -0.000 0.000 0.267 39 E C -0.049 176.519 176.600 -0.054 0.000 0.877 39 E CA -0.639 55.688 56.400 -0.122 0.000 0.759 39 E CB 0.837 30.460 29.700 -0.128 0.000 1.182 39 E HN 0.822 nan 8.360 nan 0.000 0.418 40 H N 2.552 121.618 119.070 -0.008 0.000 1.452 40 H HA -0.274 4.282 4.556 -0.000 0.000 0.090 40 H C -0.056 175.265 175.328 -0.011 0.000 0.836 40 H CA 1.790 57.832 56.048 -0.010 0.000 1.901 40 H CB -0.852 28.902 29.762 -0.013 0.000 2.257 40 H HN 0.703 nan 8.280 nan 0.000 0.961 41 D N 1.698 122.190 120.400 0.154 0.000 2.643 41 D HA 0.240 4.880 4.640 -0.000 0.000 0.244 41 D C -0.378 175.940 176.300 0.031 0.000 1.257 41 D CA 0.759 54.796 54.000 0.062 0.000 0.831 41 D CB 0.141 40.964 40.800 0.038 0.000 1.043 41 D HN 0.614 nan 8.370 nan 0.000 0.488 42 T N -2.835 111.737 114.554 0.030 0.000 2.909 42 T HA 0.618 4.968 4.350 -0.000 0.000 0.299 42 T C -0.714 173.970 174.700 -0.027 0.000 1.073 42 T CA -0.804 61.291 62.100 -0.009 0.000 0.999 42 T CB 1.705 70.563 68.868 -0.016 0.000 1.098 42 T HN -0.215 nan 8.240 nan 0.000 0.477 43 V N 3.143 123.024 119.914 -0.054 0.000 2.417 43 V HA 0.779 4.899 4.120 -0.000 0.000 0.291 43 V C 0.209 176.243 176.094 -0.100 0.000 1.024 43 V CA -0.537 61.720 62.300 -0.071 0.000 0.861 43 V CB 1.267 33.041 31.823 -0.081 0.000 0.985 43 V HN 1.275 nan 8.190 nan 0.000 0.436 44 S N 4.879 120.513 115.700 -0.109 0.000 2.632 44 S HA 0.865 5.335 4.470 -0.000 0.000 0.289 44 S C -1.162 173.334 174.600 -0.173 0.000 1.115 44 S CA -0.854 57.265 58.200 -0.135 0.000 0.889 44 S CB 2.169 65.295 63.200 -0.122 0.000 1.116 44 S HN 0.543 nan 8.310 nan 0.000 0.486 45 L N 1.581 122.692 121.223 -0.185 0.000 2.313 45 L HA 0.678 5.018 4.340 -0.000 0.000 0.283 45 L C -0.518 176.191 176.870 -0.269 0.000 1.013 45 L CA -0.316 54.391 54.840 -0.221 0.000 0.816 45 L CB 1.127 43.086 42.059 -0.167 0.000 1.236 45 L HN 0.745 nan 8.230 nan 0.000 0.419 46 R N 4.107 124.342 120.500 -0.442 0.000 2.873 46 R HA 0.668 5.008 4.340 -0.000 0.000 0.264 46 R C -1.566 174.553 176.300 -0.302 0.000 1.026 46 R CA -1.077 54.750 56.100 -0.456 0.000 1.002 46 R CB 1.864 31.683 30.300 -0.801 0.000 1.174 46 R HN 0.535 nan 8.270 nan 0.000 0.488 47 L N 1.025 122.176 121.223 -0.120 0.000 2.376 47 L HA 0.318 4.658 4.340 -0.000 0.000 0.275 47 L C -0.719 176.211 176.870 0.100 0.000 0.987 47 L CA -0.761 54.086 54.840 0.011 0.000 0.828 47 L CB 1.930 43.987 42.059 -0.004 0.000 1.249 47 L HN 0.325 nan 8.230 nan 0.000 0.409 48 V N 6.089 126.121 119.914 0.196 0.000 2.644 48 V HA 0.277 4.397 4.120 -0.000 0.000 0.305 48 V C 1.540 177.687 176.094 0.087 0.000 1.053 48 V CA 1.573 63.977 62.300 0.173 0.000 1.186 48 V CB 0.172 32.063 31.823 0.113 0.000 0.895 48 V HN 1.152 nan 8.190 nan 0.000 0.490 49 G N 3.472 112.315 108.800 0.071 0.000 2.179 49 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.260 49 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.260 49 G C 0.028 174.947 174.900 0.030 0.000 0.977 49 G CA 0.142 45.267 45.100 0.041 0.000 0.641 49 G HN 0.639 nan 8.290 nan 0.000 0.533 50 E N -0.109 120.110 120.200 0.031 0.000 2.212 50 E HA 0.391 4.741 4.350 -0.000 0.000 0.268 50 E C 1.135 177.738 176.600 0.004 0.000 0.902 50 E CA -0.287 56.120 56.400 0.012 0.000 0.779 50 E CB 1.429 31.130 29.700 0.002 0.000 1.172 50 E HN 0.539 nan 8.360 nan 0.000 0.409 51 K N -0.084 120.315 120.400 -0.002 0.000 2.137 51 K HA 0.033 4.353 4.320 -0.000 0.000 0.202 51 K C 0.894 177.481 176.600 -0.022 0.000 1.052 51 K CA 0.299 56.582 56.287 -0.007 0.000 0.961 51 K CB -0.074 32.423 32.500 -0.004 0.000 0.741 51 K HN 0.301 nan 8.250 nan 0.000 0.452 52 S N 1.920 117.605 115.700 -0.025 0.000 2.564 52 S HA 0.128 4.598 4.470 -0.000 0.000 0.278 52 S C -0.272 174.295 174.600 -0.054 0.000 1.333 52 S CA -0.729 57.449 58.200 -0.036 0.000 1.048 52 S CB 0.381 63.562 63.200 -0.031 0.000 0.900 52 S HN 0.516 nan 8.310 nan 0.000 0.505 53 N N -0.108 118.552 118.700 -0.067 0.000 2.966 53 N HA 0.680 5.420 4.740 -0.000 0.000 0.314 53 N C -1.034 174.421 175.510 -0.092 0.000 1.397 53 N CA -0.821 52.172 53.050 -0.094 0.000 0.776 53 N CB 1.114 39.534 38.487 -0.111 0.000 1.576 53 N HN 0.840 nan 8.380 nan 0.000 0.592 54 V N -2.706 117.142 119.914 -0.110 0.000 2.588 54 V HA 0.784 4.904 4.120 -0.000 0.000 0.304 54 V C -0.810 175.208 176.094 -0.125 0.000 1.042 54 V CA -0.629 61.606 62.300 -0.108 0.000 0.877 54 V CB 0.649 32.410 31.823 -0.105 0.000 0.996 54 V HN 0.712 nan 8.190 nan 0.000 0.425 55 I N 3.811 124.302 120.570 -0.131 0.000 2.722 55 I HA 0.471 4.641 4.170 -0.000 0.000 0.295 55 I C -0.751 175.243 176.117 -0.205 0.000 1.161 55 I CA -1.118 60.089 61.300 -0.155 0.000 1.032 55 I CB 2.659 40.576 38.000 -0.137 0.000 1.244 55 I HN 0.434 nan 8.210 nan 0.000 0.421 56 V N 3.593 123.350 119.914 -0.261 0.000 2.385 56 V HA 0.284 4.404 4.120 -0.000 0.000 0.269 56 V C -0.601 175.164 176.094 -0.549 0.000 1.043 56 V CA 0.095 62.137 62.300 -0.429 0.000 0.906 56 V CB 0.968 32.529 31.823 -0.437 0.000 0.995 56 V HN 0.616 nan 8.190 nan 0.000 0.467 57 D N 4.070 124.107 120.400 -0.605 0.000 2.575 57 D HA 0.348 4.988 4.640 -0.000 0.000 0.250 57 D C -0.115 175.863 176.300 -0.536 0.000 1.279 57 D CA -0.520 53.183 54.000 -0.494 0.000 0.925 57 D CB 1.338 41.982 40.800 -0.259 0.000 1.261 57 D HN 0.263 nan 8.370 nan 0.000 0.567 58 F N 1.598 121.344 119.950 -0.340 0.000 2.773 58 F HA 0.092 4.619 4.527 -0.000 0.000 0.304 58 F C 2.285 177.795 175.800 -0.483 0.000 1.129 58 F CA -0.005 57.603 58.000 -0.653 0.000 1.378 58 F CB -0.282 37.933 39.000 -1.309 0.000 1.095 58 F HN 0.285 nan 8.300 nan 0.000 0.565 59 T N -0.377 114.107 114.554 -0.116 0.000 2.624 59 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 59 T C 1.977 176.674 174.700 -0.004 0.000 1.041 59 T CA 2.181 64.256 62.100 -0.042 0.000 1.159 59 T CB -0.423 68.422 68.868 -0.039 0.000 0.863 59 T HN 0.389 nan 8.240 nan 0.000 0.434 60 S N 0.434 116.127 115.700 -0.012 0.000 2.582 60 S HA 0.380 4.850 4.470 -0.000 0.000 0.234 60 S C 1.982 176.625 174.600 0.071 0.000 0.961 60 S CA 0.235 58.455 58.200 0.033 0.000 0.953 60 S CB 0.109 63.321 63.200 0.019 0.000 0.800 60 S HN 0.458 nan 8.310 nan 0.000 0.471 61 G N 2.434 111.268 108.800 0.056 0.000 2.480 61 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.216 61 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.216 61 G C 1.646 176.720 174.900 0.290 0.000 1.200 61 G CA 0.798 45.990 45.100 0.152 0.000 0.782 61 G HN 0.763 nan 8.290 nan 0.000 0.554 62 A N 1.097 124.139 122.820 0.371 0.000 1.908 62 A HA 0.185 4.505 4.320 -0.000 0.000 0.218 62 A C 2.832 180.556 177.584 0.233 0.000 1.181 62 A CA 2.546 54.771 52.037 0.314 0.000 0.627 62 A CB -0.848 18.309 19.000 0.261 0.000 0.818 62 A HN 0.896 nan 8.150 nan 0.000 0.445 63 A N -1.243 121.676 122.820 0.165 0.000 1.877 63 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 63 A C 2.113 179.756 177.584 0.098 0.000 1.186 63 A CA 1.642 53.742 52.037 0.105 0.000 0.620 63 A CB -0.488 18.557 19.000 0.075 0.000 0.822 63 A HN 0.493 nan 8.150 nan 0.000 0.443 64 Q N -1.579 118.293 119.800 0.120 0.000 2.124 64 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 64 Q C 1.915 177.999 176.000 0.139 0.000 0.977 64 Q CA 1.788 57.657 55.803 0.109 0.000 0.850 64 Q CB -0.609 28.197 28.738 0.113 0.000 0.901 64 Q HN 0.862 nan 8.270 nan 0.000 0.429 65 Y N 1.606 121.945 120.300 0.066 0.000 2.133 65 Y HA -0.139 4.411 4.550 -0.000 0.000 0.287 65 Y C 2.109 178.027 175.900 0.030 0.000 1.134 65 Y CA 1.446 59.577 58.100 0.052 0.000 1.133 65 Y CB -0.150 38.342 38.460 0.052 0.000 0.987 65 Y HN -0.079 nan 8.280 nan 0.000 0.502 66 R N 0.581 120.973 120.500 -0.180 0.000 2.211 66 R HA -0.114 4.226 4.340 -0.000 0.000 0.240 66 R C 1.726 177.907 176.300 -0.197 0.000 1.144 66 R CA 1.069 57.006 56.100 -0.271 0.000 0.992 66 R CB -0.306 29.949 30.300 -0.075 0.000 0.869 66 R HN 0.409 nan 8.270 nan 0.000 0.462 67 R N -0.084 120.350 120.500 -0.110 0.000 2.312 67 R HA 0.063 4.403 4.340 -0.000 0.000 0.205 67 R C 0.514 176.778 176.300 -0.060 0.000 0.904 67 R CA 0.270 56.331 56.100 -0.066 0.000 1.052 67 R CB -0.034 30.254 30.300 -0.020 0.000 1.014 67 R HN 0.178 nan 8.270 nan 0.000 0.503 68 T N -0.031 114.478 114.554 -0.077 0.000 2.884 68 T HA 0.462 4.812 4.350 -0.000 0.000 0.298 68 T C 0.047 174.722 174.700 -0.043 0.000 0.998 68 T CA -0.419 61.664 62.100 -0.029 0.000 1.124 68 T CB 1.606 70.496 68.868 0.036 0.000 0.931 68 T HN -0.227 nan 8.240 nan 0.000 0.531 69 K N 0.359 120.755 120.400 -0.006 0.000 2.378 69 K HA 0.804 5.124 4.320 -0.000 0.000 0.244 69 K C 0.982 177.597 176.600 0.026 0.000 1.039 69 K CA -0.088 56.200 56.287 0.002 0.000 0.863 69 K CB 1.525 34.022 32.500 -0.004 0.000 1.326 69 K HN 0.864 nan 8.250 nan 0.000 0.460 70 G N -0.958 107.862 108.800 0.032 0.000 2.253 70 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.209 70 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.209 70 G C 0.713 175.647 174.900 0.056 0.000 0.997 70 G CA 0.402 45.523 45.100 0.036 0.000 0.640 70 G HN 1.324 nan 8.290 nan 0.000 0.496 71 G N -1.025 107.830 108.800 0.092 0.000 2.705 71 G HA2 0.235 4.195 3.960 -0.000 0.000 0.193 71 G HA3 0.235 4.195 3.960 -0.000 0.000 0.193 71 G C 1.799 176.867 174.900 0.281 0.000 1.015 71 G CA 1.216 46.410 45.100 0.156 0.000 0.743 71 G HN 1.727 nan 8.290 nan 0.000 0.476 72 G N 1.588 110.521 108.800 0.221 0.000 2.462 72 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.220 72 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.220 72 G C 1.387 176.524 174.900 0.394 0.000 1.121 72 G CA 1.780 47.085 45.100 0.342 0.000 0.758 72 G HN 0.790 nan 8.290 nan 0.000 0.559 73 E N 0.760 121.095 120.200 0.224 0.000 2.516 73 E HA 0.006 4.356 4.350 -0.000 0.000 0.199 73 E C 1.885 178.551 176.600 0.110 0.000 1.069 73 E CA 0.147 56.620 56.400 0.121 0.000 0.876 73 E CB -0.329 29.307 29.700 -0.106 0.000 0.843 73 E HN 0.478 nan 8.360 nan 0.000 0.530 74 L N 0.875 122.195 121.223 0.161 0.000 2.599 74 L HA 0.152 4.491 4.340 -0.000 0.000 0.230 74 L C 2.381 179.010 176.870 -0.402 0.000 1.141 74 L CA -0.053 54.784 54.840 -0.004 0.000 0.877 74 L CB -0.338 41.843 42.059 0.203 0.000 1.009 74 L HN 0.124 nan 8.230 nan 0.000 0.447 75 I N 0.452 120.758 120.570 -0.439 0.000 2.208 75 I HA -0.338 3.831 4.170 -0.000 0.000 0.245 75 I C 2.622 178.412 176.117 -0.545 0.000 1.097 75 I CA 1.418 62.233 61.300 -0.809 0.000 1.363 75 I CB 0.136 37.897 38.000 -0.398 0.000 1.051 75 I HN 0.290 nan 8.210 nan 0.000 0.413 76 A N 0.740 123.339 122.820 -0.369 0.000 1.883 76 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 76 A C 2.391 179.816 177.584 -0.265 0.000 1.186 76 A CA 2.186 53.971 52.037 -0.420 0.000 0.624 76 A CB -0.655 17.931 19.000 -0.690 0.000 0.822 76 A HN 0.509 nan 8.150 nan 0.000 0.444 77 K N -0.441 119.782 120.400 -0.296 0.000 2.148 77 K HA 0.025 4.345 4.320 -0.000 0.000 0.204 77 K C 2.047 178.293 176.600 -0.589 0.000 1.050 77 K CA 1.078 57.181 56.287 -0.307 0.000 0.942 77 K CB -0.301 31.995 32.500 -0.340 0.000 0.724 77 K HN 0.353 nan 8.250 nan 0.000 0.446 78 A N 0.768 123.139 122.820 -0.748 0.000 1.933 78 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 78 A C 2.013 179.484 177.584 -0.188 0.000 1.175 78 A CA 1.689 53.354 52.037 -0.621 0.000 0.628 78 A CB -0.529 18.119 19.000 -0.586 0.000 0.814 78 A HN 0.292 nan 8.150 nan 0.000 0.444 79 V N -3.386 116.418 119.914 -0.183 0.000 3.649 79 V HA 0.185 4.304 4.120 -0.000 0.000 0.275 79 V C 0.545 176.640 176.094 0.002 0.000 1.281 79 V CA 0.618 62.885 62.300 -0.054 0.000 1.143 79 V CB -1.568 30.203 31.823 -0.086 0.000 0.892 79 V HN 0.619 nan 8.190 nan 0.000 0.441 80 N N 2.237 120.938 118.700 0.002 0.000 2.671 80 N HA -0.289 4.451 4.740 -0.000 0.000 0.261 80 N C 0.740 176.277 175.510 0.045 0.000 1.053 80 N CA 1.133 54.207 53.050 0.041 0.000 0.732 80 N CB -2.032 36.488 38.487 0.055 0.000 0.887 80 N HN 0.997 nan 8.380 nan 0.000 0.546 81 H N -1.795 117.240 119.070 -0.060 0.000 2.422 81 H HA -0.109 4.447 4.556 -0.000 0.000 0.298 81 H C 1.840 177.192 175.328 0.041 0.000 1.098 81 H CA 1.708 57.741 56.048 -0.026 0.000 1.315 81 H CB -0.354 29.374 29.762 -0.057 0.000 1.382 81 H HN 0.456 nan 8.280 nan 0.000 0.523 82 T N -2.544 111.658 114.554 -0.587 0.000 3.163 82 T HA 0.182 4.532 4.350 -0.000 0.000 0.260 82 T C 1.780 176.304 174.700 -0.294 0.000 1.156 82 T CA 0.409 62.242 62.100 -0.446 0.000 1.072 82 T CB -0.173 68.434 68.868 -0.434 0.000 0.937 82 T HN 0.581 nan 8.240 nan 0.000 0.528 83 A N 0.406 123.129 122.820 -0.162 0.000 2.308 83 A HA 0.270 4.590 4.320 -0.000 0.000 0.217 83 A C 0.569 178.134 177.584 -0.032 0.000 1.216 83 A CA -0.198 51.758 52.037 -0.134 0.000 0.864 83 A CB -0.913 18.054 19.000 -0.056 0.000 0.902 83 A HN 0.813 nan 8.150 nan 0.000 0.499 84 H N -0.785 118.247 119.070 -0.063 0.000 2.692 84 H HA -0.112 4.444 4.556 -0.000 0.000 0.316 84 H C -2.117 173.194 175.328 -0.029 0.000 1.176 84 H CA -0.031 55.992 56.048 -0.043 0.000 1.142 84 H CB -1.430 28.308 29.762 -0.040 0.000 1.475 84 H HN 0.554 nan 8.280 nan 0.000 0.423 85 P HA 0.078 nan 4.420 nan 0.000 0.276 85 P C 0.297 177.610 177.300 0.021 0.000 1.244 85 P CA -0.279 62.841 63.100 0.034 0.000 0.801 85 P CB 1.130 32.841 31.700 0.018 0.000 1.006 86 T N -1.392 113.166 114.554 0.006 0.000 2.909 86 T HA 0.516 4.866 4.350 -0.000 0.000 0.289 86 T C 0.019 174.730 174.700 0.018 0.000 1.005 86 T CA -0.591 61.525 62.100 0.027 0.000 1.084 86 T CB 0.697 69.581 68.868 0.026 0.000 0.975 86 T HN 0.221 nan 8.240 nan 0.000 0.509 87 V N 2.002 121.982 119.914 0.109 0.000 2.686 87 V HA 0.416 4.536 4.120 -0.000 0.000 0.306 87 V C -1.258 175.091 176.094 0.425 0.000 1.065 87 V CA -1.071 61.321 62.300 0.153 0.000 0.894 87 V CB 1.931 33.809 31.823 0.093 0.000 1.004 87 V HN 0.905 nan 8.190 nan 0.000 0.424 88 W N 2.434 123.821 121.300 0.145 0.000 2.329 88 W HA 0.462 5.122 4.660 -0.000 0.000 0.312 88 W C -0.045 176.627 176.519 0.255 0.000 1.054 88 W CA -1.213 56.279 57.345 0.244 0.000 1.245 88 W CB 1.123 30.743 29.460 0.265 0.000 1.255 88 W HN 0.573 nan 8.180 nan 0.000 0.436 89 D N 2.500 123.200 120.400 0.500 0.000 2.411 89 D HA 0.313 4.953 4.640 -0.000 0.000 0.225 89 D C 1.000 177.548 176.300 0.413 0.000 1.156 89 D CA -0.021 54.243 54.000 0.439 0.000 0.874 89 D CB 1.189 42.207 40.800 0.363 0.000 1.034 89 D HN 0.390 nan 8.370 nan 0.000 0.502 90 A N 3.045 126.016 122.820 0.251 0.000 2.209 90 A HA 0.008 4.328 4.320 -0.000 0.000 0.212 90 A C 1.150 178.807 177.584 0.120 0.000 1.158 90 A CA 0.987 53.072 52.037 0.079 0.000 0.742 90 A CB -0.141 18.814 19.000 -0.075 0.000 0.790 90 A HN 0.545 nan 8.150 nan 0.000 0.472 91 T N -4.541 110.111 114.554 0.163 0.000 3.741 91 T HA 0.602 4.952 4.350 -0.000 0.000 0.242 91 T C 0.921 175.733 174.700 0.187 0.000 1.042 91 T CA 0.284 62.470 62.100 0.143 0.000 1.278 91 T CB 0.368 69.283 68.868 0.079 0.000 0.994 91 T HN 0.374 nan 8.240 nan 0.000 0.594 92 A N 1.767 124.724 122.820 0.227 0.000 1.892 92 A HA 0.364 4.684 4.320 -0.000 0.000 0.218 92 A C 2.178 179.872 177.584 0.182 0.000 1.188 92 A CA 1.891 54.059 52.037 0.219 0.000 0.631 92 A CB -1.483 17.648 19.000 0.218 0.000 0.822 92 A HN 1.756 nan 8.150 nan 0.000 0.447 93 G N -0.958 107.935 108.800 0.155 0.000 2.634 93 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.309 93 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.309 93 G C 0.783 175.744 174.900 0.101 0.000 1.265 93 G CA 0.564 45.730 45.100 0.110 0.000 0.998 93 G HN 0.842 nan 8.290 nan 0.000 0.551 94 L N 2.318 123.590 121.223 0.082 0.000 2.622 94 L HA 0.281 4.621 4.340 -0.000 0.000 0.233 94 L C 2.415 179.395 176.870 0.183 0.000 1.156 94 L CA 1.013 55.893 54.840 0.067 0.000 0.866 94 L CB -0.823 41.246 42.059 0.017 0.000 0.980 94 L HN 1.863 nan 8.230 nan 0.000 0.448 95 G N 0.636 109.578 108.800 0.237 0.000 2.153 95 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.252 95 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.252 95 G C 1.100 176.216 174.900 0.360 0.000 0.994 95 G CA 0.770 46.066 45.100 0.328 0.000 0.698 95 G HN 0.431 nan 8.290 nan 0.000 0.521 96 R N 0.090 120.773 120.500 0.304 0.000 2.080 96 R HA -0.120 4.220 4.340 -0.000 0.000 0.236 96 R C 2.021 178.427 176.300 0.176 0.000 1.137 96 R CA 2.276 58.539 56.100 0.272 0.000 0.943 96 R CB -0.282 30.135 30.300 0.195 0.000 0.846 96 R HN 0.374 nan 8.270 nan 0.000 0.431 97 D N -0.409 120.077 120.400 0.143 0.000 2.183 97 D HA -0.056 4.584 4.640 -0.000 0.000 0.203 97 D C 1.951 178.215 176.300 -0.060 0.000 0.969 97 D CA 1.009 55.029 54.000 0.033 0.000 0.842 97 D CB -0.118 40.767 40.800 0.141 0.000 0.957 97 D HN 0.161 nan 8.370 nan 0.000 0.484 98 S N 0.023 115.742 115.700 0.032 0.000 2.368 98 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 98 S C 1.646 176.164 174.600 -0.136 0.000 1.030 98 S CA 0.441 58.629 58.200 -0.020 0.000 0.999 98 S CB -0.268 62.968 63.200 0.060 0.000 0.844 98 S HN 0.256 nan 8.310 nan 0.000 0.459 99 F N 2.059 121.814 119.950 -0.326 0.000 2.146 99 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 99 F C 2.119 177.714 175.800 -0.341 0.000 1.096 99 F CA 0.903 58.604 58.000 -0.498 0.000 1.275 99 F CB -0.436 38.032 39.000 -0.886 0.000 1.008 99 F HN -0.052 nan 8.300 nan 0.000 0.480 100 V N 0.667 120.438 119.914 -0.239 0.000 2.295 100 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 100 V C 2.448 178.241 176.094 -0.502 0.000 1.049 100 V CA 2.074 64.111 62.300 -0.437 0.000 1.024 100 V CB -0.710 30.784 31.823 -0.549 0.000 0.648 100 V HN 0.351 nan 8.190 nan 0.000 0.447 101 L N 0.061 121.040 121.223 -0.408 0.000 2.017 101 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 101 L C 2.704 179.391 176.870 -0.305 0.000 1.073 101 L CA 1.703 56.337 54.840 -0.344 0.000 0.745 101 L CB -0.818 41.068 42.059 -0.289 0.000 0.894 101 L HN 0.351 nan 8.230 nan 0.000 0.432 102 A N -0.052 122.562 122.820 -0.343 0.000 1.972 102 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 102 A C 2.486 179.830 177.584 -0.400 0.000 1.169 102 A CA 1.805 53.639 52.037 -0.339 0.000 0.635 102 A CB -0.670 18.108 19.000 -0.371 0.000 0.810 102 A HN 0.528 nan 8.150 nan 0.000 0.446 103 S N -0.356 115.019 115.700 -0.542 0.000 2.474 103 S HA 0.031 4.501 4.470 -0.000 0.000 0.235 103 S C 1.472 175.918 174.600 -0.256 0.000 0.997 103 S CA 1.082 59.005 58.200 -0.461 0.000 0.949 103 S CB -0.527 62.361 63.200 -0.520 0.000 0.766 103 S HN 0.449 nan 8.310 nan 0.000 0.517 104 L N 0.770 121.853 121.223 -0.232 0.000 2.591 104 L HA 0.340 4.679 4.340 -0.000 0.000 0.228 104 L C 1.822 178.644 176.870 -0.081 0.000 1.133 104 L CA 0.414 55.189 54.840 -0.109 0.000 0.880 104 L CB -0.411 41.586 42.059 -0.104 0.000 1.033 104 L HN 0.597 nan 8.230 nan 0.000 0.450 105 G N 0.078 108.788 108.800 -0.150 0.000 2.144 105 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 105 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 105 G C 0.077 174.873 174.900 -0.173 0.000 0.988 105 G CA -0.442 44.556 45.100 -0.171 0.000 0.659 105 G HN 0.170 nan 8.290 nan 0.000 0.522 106 L N 1.114 122.254 121.223 -0.138 0.000 2.357 106 L HA 0.573 4.913 4.340 -0.000 0.000 0.273 106 L C 0.553 177.375 176.870 -0.080 0.000 1.080 106 L CA -0.673 54.110 54.840 -0.095 0.000 0.803 106 L CB 1.405 43.421 42.059 -0.072 0.000 1.174 106 L HN 0.047 nan 8.230 nan 0.000 0.443 107 T N 2.322 116.857 114.554 -0.032 0.000 2.729 107 T HA 0.372 4.722 4.350 -0.000 0.000 0.296 107 T C -0.019 174.714 174.700 0.055 0.000 0.928 107 T CA -0.311 61.790 62.100 0.001 0.000 1.045 107 T CB 0.860 69.744 68.868 0.027 0.000 0.902 107 T HN 0.221 nan 8.240 nan 0.000 0.500 108 V N 3.993 123.929 119.914 0.037 0.000 2.513 108 V HA 0.468 4.588 4.120 -0.000 0.000 0.299 108 V C 0.404 176.546 176.094 0.080 0.000 1.035 108 V CA -0.799 61.551 62.300 0.083 0.000 0.889 108 V CB 2.010 33.842 31.823 0.014 0.000 0.988 108 V HN 0.847 nan 8.190 nan 0.000 0.440 109 T N 4.139 118.771 114.554 0.131 0.000 2.772 109 T HA 0.620 4.970 4.350 -0.000 0.000 0.288 109 T C 0.001 174.678 174.700 -0.037 0.000 0.994 109 T CA -0.211 61.837 62.100 -0.086 0.000 0.951 109 T CB 1.234 69.856 68.868 -0.410 0.000 0.933 109 T HN 0.895 nan 8.240 nan 0.000 0.447 110 A N 3.980 126.759 122.820 -0.068 0.000 2.253 110 A HA 0.716 5.036 4.320 -0.000 0.000 0.316 110 A C -0.556 177.031 177.584 0.006 0.000 1.327 110 A CA -0.576 51.501 52.037 0.066 0.000 0.917 110 A CB -0.138 18.922 19.000 0.101 0.000 1.162 110 A HN 0.726 nan 8.150 nan 0.000 0.535 111 F N 1.493 121.494 119.950 0.084 0.000 2.420 111 F HA 0.539 5.066 4.527 -0.000 0.000 0.352 111 F C 0.670 176.556 175.800 0.143 0.000 1.108 111 F CA 0.150 58.208 58.000 0.096 0.000 1.162 111 F CB 1.470 40.469 39.000 -0.002 0.000 1.118 111 F HN 0.609 nan 8.300 nan 0.000 0.510 112 E N 2.544 122.951 120.200 0.344 0.000 2.294 112 E HA 0.157 4.507 4.350 -0.000 0.000 0.272 112 E C -0.123 176.708 176.600 0.384 0.000 0.896 112 E CA -0.490 56.098 56.400 0.313 0.000 0.802 112 E CB 1.274 31.131 29.700 0.261 0.000 1.267 112 E HN 0.652 nan 8.360 nan 0.000 0.406 113 Q N 3.179 123.156 119.800 0.295 0.000 2.402 113 Q HA 0.059 4.399 4.340 -0.000 0.000 0.206 113 Q C 0.155 176.343 176.000 0.313 0.000 0.919 113 Q CA 0.069 55.998 55.803 0.209 0.000 0.923 113 Q CB 0.076 28.873 28.738 0.099 0.000 1.048 113 Q HN 0.492 nan 8.270 nan 0.000 0.515 114 H N 2.128 121.354 119.070 0.261 0.000 2.742 114 H HA 0.136 4.692 4.556 -0.000 0.000 0.302 114 H C -1.907 173.593 175.328 0.286 0.000 1.069 114 H CA -1.788 54.395 56.048 0.226 0.000 1.446 114 H CB 1.760 31.592 29.762 0.117 0.000 1.462 114 H HN -0.019 nan 8.280 nan 0.000 0.499 115 P HA -0.194 nan 4.420 nan 0.000 0.215 115 P C 1.123 178.405 177.300 -0.030 0.000 1.163 115 P CA 2.370 65.562 63.100 0.154 0.000 0.894 115 P CB 0.149 31.930 31.700 0.135 0.000 0.791 116 A N -0.858 122.099 122.820 0.229 0.000 1.877 116 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 116 A C 2.324 179.860 177.584 -0.080 0.000 1.186 116 A CA 1.977 54.048 52.037 0.057 0.000 0.620 116 A CB -1.693 17.394 19.000 0.144 0.000 0.822 116 A HN 0.039 nan 8.150 nan 0.000 0.443 117 V N -0.108 119.812 119.914 0.010 0.000 2.358 117 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 117 V C 3.020 179.054 176.094 -0.100 0.000 1.047 117 V CA 1.817 64.075 62.300 -0.071 0.000 1.035 117 V CB -1.326 30.474 31.823 -0.038 0.000 0.658 117 V HN 0.599 nan 8.190 nan 0.000 0.452 118 A N -0.887 121.872 122.820 -0.102 0.000 1.902 118 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 118 A C 2.427 179.654 177.584 -0.595 0.000 1.181 118 A CA 2.061 53.985 52.037 -0.187 0.000 0.623 118 A CB -1.158 17.787 19.000 -0.092 0.000 0.818 118 A HN 0.609 nan 8.150 nan 0.000 0.443 119 C N -0.554 118.110 119.300 -1.060 0.000 2.432 119 C HA -0.016 4.444 4.460 -0.000 0.000 0.277 119 C C 2.622 177.320 174.990 -0.487 0.000 1.249 119 C CA 1.128 59.399 59.018 -1.245 0.000 1.725 119 C CB -1.576 25.546 27.740 -1.031 0.000 2.028 119 C HN 0.590 nan 8.230 nan 0.000 0.477 120 L N 0.323 121.351 121.223 -0.326 0.000 2.042 120 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 120 L C 2.547 179.326 176.870 -0.152 0.000 1.076 120 L CA 1.274 55.993 54.840 -0.202 0.000 0.749 120 L CB -0.745 41.212 42.059 -0.170 0.000 0.893 120 L HN 0.381 nan 8.230 nan 0.000 0.432 121 L N -0.813 120.343 121.223 -0.111 0.000 2.056 121 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 121 L C 2.744 179.638 176.870 0.040 0.000 1.078 121 L CA 1.925 56.765 54.840 -0.000 0.000 0.749 121 L CB -0.643 41.456 42.059 0.067 0.000 0.901 121 L HN 0.174 nan 8.230 nan 0.000 0.433 122 S N -0.968 114.735 115.700 0.004 0.000 2.370 122 S HA -0.266 4.204 4.470 -0.000 0.000 0.226 122 S C 1.856 176.492 174.600 0.059 0.000 1.033 122 S CA 1.787 60.035 58.200 0.081 0.000 1.011 122 S CB -0.505 62.809 63.200 0.189 0.000 0.852 122 S HN 0.694 nan 8.310 nan 0.000 0.457 123 D N -0.200 120.197 120.400 -0.006 0.000 2.183 123 D HA 0.047 4.687 4.640 -0.000 0.000 0.203 123 D C 2.004 178.290 176.300 -0.023 0.000 0.969 123 D CA 1.271 55.263 54.000 -0.013 0.000 0.842 123 D CB -0.746 40.022 40.800 -0.053 0.000 0.957 123 D HN 0.455 nan 8.370 nan 0.000 0.484 124 G N 0.334 109.099 108.800 -0.059 0.000 2.402 124 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 124 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 124 G C 1.738 176.699 174.900 0.102 0.000 1.162 124 G CA 0.579 45.597 45.100 -0.136 0.000 0.777 124 G HN 0.341 nan 8.290 nan 0.000 0.539 125 I N 0.031 120.739 120.570 0.229 0.000 2.252 125 I HA -0.118 4.051 4.170 -0.000 0.000 0.245 125 I C 2.810 179.022 176.117 0.160 0.000 1.102 125 I CA 1.048 62.512 61.300 0.273 0.000 1.385 125 I CB -0.260 37.864 38.000 0.207 0.000 1.064 125 I HN 0.115 nan 8.210 nan 0.000 0.414 126 R N 1.310 121.871 120.500 0.101 0.000 2.083 126 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 126 R C 2.442 178.778 176.300 0.059 0.000 1.137 126 R CA 1.708 57.849 56.100 0.068 0.000 0.951 126 R CB -0.146 30.183 30.300 0.049 0.000 0.851 126 R HN 0.257 nan 8.270 nan 0.000 0.434 127 R N -0.453 120.074 120.500 0.045 0.000 2.148 127 R HA -0.019 4.321 4.340 -0.000 0.000 0.227 127 R C 2.225 178.558 176.300 0.055 0.000 1.103 127 R CA 1.010 57.126 56.100 0.027 0.000 0.983 127 R CB -0.133 30.159 30.300 -0.014 0.000 0.874 127 R HN 0.288 nan 8.270 nan 0.000 0.451 128 A N 0.912 123.799 122.820 0.112 0.000 1.969 128 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 128 A C 1.996 179.659 177.584 0.132 0.000 1.169 128 A CA 0.967 53.102 52.037 0.164 0.000 0.635 128 A CB -0.342 18.848 19.000 0.318 0.000 0.810 128 A HN 0.199 nan 8.150 nan 0.000 0.445 129 L N -0.573 120.713 121.223 0.106 0.000 2.376 129 L HA -0.054 4.286 4.340 -0.000 0.000 0.219 129 L C 1.975 178.878 176.870 0.055 0.000 1.133 129 L CA 0.406 55.291 54.840 0.076 0.000 0.816 129 L CB -0.281 41.815 42.059 0.061 0.000 0.933 129 L HN 0.388 nan 8.230 nan 0.000 0.449 130 L N -1.169 120.084 121.223 0.050 0.000 2.375 130 L HA 0.019 4.359 4.340 -0.000 0.000 0.215 130 L C 1.007 177.897 176.870 0.034 0.000 1.108 130 L CA 0.102 54.962 54.840 0.035 0.000 0.830 130 L CB -0.259 41.815 42.059 0.025 0.000 0.959 130 L HN 0.238 nan 8.230 nan 0.000 0.457 131 N N 0.725 119.452 118.700 0.046 0.000 2.419 131 N HA 0.135 4.875 4.740 -0.000 0.000 0.264 131 N C -1.964 173.577 175.510 0.052 0.000 1.031 131 N CA -1.735 51.342 53.050 0.045 0.000 0.951 131 N CB 1.957 40.474 38.487 0.051 0.000 1.101 131 N HN -0.207 nan 8.380 nan 0.000 0.488 132 P HA -0.098 nan 4.420 nan 0.000 0.219 132 P C 0.497 177.824 177.300 0.044 0.000 1.146 132 P CA 1.132 64.253 63.100 0.036 0.000 0.808 132 P CB 0.449 32.165 31.700 0.026 0.000 0.779 133 E N -1.428 118.805 120.200 0.055 0.000 2.358 133 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 133 E C 1.453 178.116 176.600 0.104 0.000 1.010 133 E CA 1.388 57.828 56.400 0.068 0.000 0.856 133 E CB -0.793 28.947 29.700 0.067 0.000 0.795 133 E HN 0.410 nan 8.360 nan 0.000 0.504 134 T N -3.514 111.117 114.554 0.128 0.000 3.058 134 T HA 0.112 4.462 4.350 -0.000 0.000 0.278 134 T C 1.582 176.378 174.700 0.161 0.000 0.974 134 T CA -0.208 62.019 62.100 0.212 0.000 0.893 134 T CB 0.509 69.560 68.868 0.305 0.000 1.138 134 T HN -0.046 nan 8.240 nan 0.000 0.529 135 Q N 1.593 121.450 119.800 0.095 0.000 2.030 135 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 135 Q C 1.411 177.432 176.000 0.035 0.000 0.986 135 Q CA 2.281 58.123 55.803 0.065 0.000 0.843 135 Q CB -0.198 28.566 28.738 0.043 0.000 0.904 135 Q HN 0.496 nan 8.270 nan 0.000 0.420 136 D N -0.499 119.907 120.400 0.010 0.000 2.117 136 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 136 D C 1.908 178.170 176.300 -0.064 0.000 0.987 136 D CA 1.822 55.807 54.000 -0.025 0.000 0.829 136 D CB -0.323 40.456 40.800 -0.034 0.000 0.961 136 D HN 0.309 nan 8.370 nan 0.000 0.460 137 T N 1.077 115.572 114.554 -0.098 0.000 2.708 137 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 137 T C 2.082 176.683 174.700 -0.164 0.000 1.037 137 T CA 1.520 63.477 62.100 -0.240 0.000 1.146 137 T CB -0.309 68.250 68.868 -0.514 0.000 0.865 137 T HN 0.193 nan 8.240 nan 0.000 0.435 138 A N 1.327 124.150 122.820 0.004 0.000 2.024 138 A HA 0.128 4.447 4.320 -0.000 0.000 0.220 138 A C 2.511 180.108 177.584 0.022 0.000 1.164 138 A CA 1.739 53.820 52.037 0.073 0.000 0.643 138 A CB -0.877 18.224 19.000 0.168 0.000 0.806 138 A HN 0.515 nan 8.150 nan 0.000 0.451 139 A N -0.755 122.064 122.820 -0.001 0.000 2.119 139 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 139 A C 2.028 179.597 177.584 -0.026 0.000 1.153 139 A CA 0.905 52.939 52.037 -0.006 0.000 0.692 139 A CB -0.281 18.714 19.000 -0.008 0.000 0.799 139 A HN 0.503 nan 8.150 nan 0.000 0.458 140 R N -0.659 119.807 120.500 -0.057 0.000 2.334 140 R HA 0.307 4.647 4.340 -0.000 0.000 0.220 140 R C -0.652 175.613 176.300 -0.058 0.000 0.917 140 R CA 0.071 56.132 56.100 -0.066 0.000 1.073 140 R CB 0.075 30.311 30.300 -0.107 0.000 1.056 140 R HN 0.429 nan 8.270 nan 0.000 0.506 141 I N 1.761 122.304 120.570 -0.044 0.000 2.330 141 I HA 0.180 4.350 4.170 -0.000 0.000 0.289 141 I C -0.568 175.547 176.117 -0.004 0.000 1.001 141 I CA -0.560 60.724 61.300 -0.027 0.000 1.193 141 I CB 1.359 39.345 38.000 -0.024 0.000 1.345 141 I HN -0.044 nan 8.210 nan 0.000 0.461 142 N N 6.974 125.664 118.700 -0.015 0.000 2.476 142 N HA 0.278 5.018 4.740 -0.000 0.000 0.257 142 N C -0.793 174.680 175.510 -0.062 0.000 0.970 142 N CA -0.668 52.361 53.050 -0.035 0.000 0.938 142 N CB 2.574 41.031 38.487 -0.049 0.000 1.144 142 N HN 0.370 nan 8.380 nan 0.000 0.500 143 L N 2.653 123.860 121.223 -0.026 0.000 2.410 143 L HA 0.139 4.479 4.340 -0.000 0.000 0.273 143 L C -0.181 176.644 176.870 -0.074 0.000 1.152 143 L CA 0.171 55.006 54.840 -0.009 0.000 0.855 143 L CB -0.021 42.080 42.059 0.071 0.000 1.129 143 L HN 0.526 nan 8.230 nan 0.000 0.463 144 H N 4.871 123.796 119.070 -0.243 0.000 2.762 144 H HA 0.279 4.835 4.556 -0.000 0.000 0.310 144 H C -1.258 174.043 175.328 -0.046 0.000 1.004 144 H CA -0.748 55.097 56.048 -0.338 0.000 1.267 144 H CB 0.613 29.766 29.762 -1.014 0.000 1.437 144 H HN 0.587 nan 8.280 nan 0.000 0.498 145 F N 5.706 125.607 119.950 -0.082 0.000 2.464 145 F HA 0.503 5.030 4.527 -0.000 0.000 0.353 145 F C 0.220 176.105 175.800 0.142 0.000 1.191 145 F CA 0.484 58.537 58.000 0.088 0.000 1.147 145 F CB -0.455 38.606 39.000 0.102 0.000 1.294 145 F HN 0.693 nan 8.300 nan 0.000 0.583 146 G N 4.737 113.588 108.800 0.086 0.000 2.316 146 G HA2 0.050 4.010 3.960 -0.000 0.000 0.296 146 G HA3 0.050 4.010 3.960 -0.000 0.000 0.296 146 G C -1.847 173.149 174.900 0.160 0.000 1.399 146 G CA -1.258 43.837 45.100 -0.009 0.000 0.833 146 G HN 0.554 nan 8.290 nan 0.000 0.565 147 N N 0.599 119.340 118.700 0.068 0.000 2.458 147 N HA 0.369 5.109 4.740 -0.000 0.000 0.270 147 N C 1.454 176.971 175.510 0.012 0.000 1.102 147 N CA 0.441 53.521 53.050 0.050 0.000 0.967 147 N CB 1.698 40.183 38.487 -0.002 0.000 1.078 147 N HN 0.729 nan 8.380 nan 0.000 0.471 148 A N 4.679 127.450 122.820 -0.083 0.000 1.877 148 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 148 A C 2.150 179.543 177.584 -0.319 0.000 1.186 148 A CA 1.956 53.712 52.037 -0.468 0.000 0.620 148 A CB -0.959 17.678 19.000 -0.604 0.000 0.822 148 A HN 0.814 nan 8.150 nan 0.000 0.443 149 A N -0.076 122.643 122.820 -0.168 0.000 1.908 149 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 149 A C 1.912 179.454 177.584 -0.071 0.000 1.181 149 A CA 1.785 53.760 52.037 -0.104 0.000 0.627 149 A CB -0.579 18.384 19.000 -0.062 0.000 0.818 149 A HN 0.674 nan 8.150 nan 0.000 0.445 150 E N -0.402 119.764 120.200 -0.056 0.000 2.216 150 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 150 E C 0.793 177.386 176.600 -0.012 0.000 0.988 150 E CA 0.467 56.852 56.400 -0.025 0.000 0.834 150 E CB 0.006 29.696 29.700 -0.017 0.000 0.772 150 E HN 0.746 nan 8.360 nan 0.000 0.479 154 A N 0.299 123.174 122.820 0.091 0.000 1.930 154 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 154 A C 2.050 179.710 177.584 0.127 0.000 1.175 154 A CA 1.767 53.860 52.037 0.094 0.000 0.627 154 A CB -0.766 18.282 19.000 0.080 0.000 0.815 154 A HN 0.197 nan 8.150 nan 0.000 0.443 155 L N -0.244 121.068 121.223 0.148 0.000 2.141 155 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 155 L C 2.324 179.396 176.870 0.337 0.000 1.094 155 L CA 1.400 56.344 54.840 0.173 0.000 0.763 155 L CB -0.310 41.736 42.059 -0.021 0.000 0.908 155 L HN 0.152 nan 8.230 nan 0.000 0.437 156 V N -0.404 119.742 119.914 0.386 0.000 2.343 156 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 156 V C 2.618 178.822 176.094 0.184 0.000 1.051 156 V CA 1.585 64.077 62.300 0.319 0.000 1.036 156 V CB -0.666 31.269 31.823 0.187 0.000 0.654 156 V HN 0.396 nan 8.190 nan 0.000 0.451 157 K N -0.189 120.295 120.400 0.141 0.000 2.148 157 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 157 K C 2.159 178.817 176.600 0.098 0.000 1.050 157 K CA 1.584 57.929 56.287 0.096 0.000 0.942 157 K CB -0.778 31.767 32.500 0.075 0.000 0.724 157 K HN 0.500 nan 8.250 nan 0.000 0.446 158 T N 2.013 116.638 114.554 0.119 0.000 2.698 158 T HA -0.134 4.216 4.350 -0.000 0.000 0.260 158 T C 1.615 176.384 174.700 0.115 0.000 1.044 158 T CA 1.529 63.692 62.100 0.106 0.000 1.149 158 T CB -0.008 68.924 68.868 0.106 0.000 0.864 158 T HN 0.453 nan 8.240 nan 0.000 0.419 159 Q N 0.335 120.236 119.800 0.167 0.000 2.139 159 Q HA 0.504 4.844 4.340 -0.000 0.000 0.219 159 Q C 0.607 176.716 176.000 0.182 0.000 0.805 159 Q CA -0.225 55.679 55.803 0.169 0.000 1.024 159 Q CB 0.761 29.612 28.738 0.189 0.000 1.163 159 Q HN 0.409 nan 8.270 nan 0.000 0.485 160 G N 1.752 110.651 108.800 0.165 0.000 2.746 160 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.685 160 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.685 160 G C -1.206 173.726 174.900 0.053 0.000 1.350 160 G CA -0.806 44.352 45.100 0.097 0.000 0.837 160 G HN 0.192 nan 8.290 nan 0.000 0.564 161 K N 1.738 122.091 120.400 -0.079 0.000 2.270 161 K HA 0.431 4.751 4.320 -0.000 0.000 0.276 161 K C -1.760 174.591 176.600 -0.416 0.000 1.023 161 K CA -0.916 55.199 56.287 -0.286 0.000 0.955 161 K CB 1.185 33.567 32.500 -0.197 0.000 0.975 161 K HN 0.442 nan 8.250 nan 0.000 0.471 162 P HA 0.098 nan 4.420 nan 0.000 0.282 162 P C -0.518 176.552 177.300 -0.384 0.000 1.259 162 P CA -0.382 62.290 63.100 -0.713 0.000 0.826 162 P CB 0.954 31.779 31.700 -1.457 0.000 1.064 163 D N 0.044 120.312 120.400 -0.219 0.000 2.149 163 D HA 0.019 4.659 4.640 -0.000 0.000 0.201 163 D C 0.630 176.867 176.300 -0.105 0.000 0.972 163 D CA 1.548 55.474 54.000 -0.122 0.000 0.835 163 D CB 0.267 41.033 40.800 -0.056 0.000 0.966 163 D HN 0.253 nan 8.370 nan 0.000 0.476 164 I N 1.102 121.609 120.570 -0.105 0.000 2.582 164 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 164 I C -0.358 175.752 176.117 -0.012 0.000 1.066 164 I CA -0.781 60.499 61.300 -0.034 0.000 1.053 164 I CB 2.371 40.388 38.000 0.028 0.000 1.241 164 I HN -0.378 nan 8.210 nan 0.000 0.421 165 V N 6.402 126.332 119.914 0.027 0.000 2.384 165 V HA 0.319 4.439 4.120 -0.000 0.000 0.287 165 V C -0.895 175.300 176.094 0.168 0.000 1.020 165 V CA -0.728 61.630 62.300 0.097 0.000 0.850 165 V CB 1.843 33.678 31.823 0.020 0.000 0.987 165 V HN 0.572 nan 8.190 nan 0.000 0.436 166 Y N 6.351 126.710 120.300 0.099 0.000 2.341 166 Y HA 0.769 5.319 4.550 -0.000 0.000 0.337 166 Y C -0.745 175.222 175.900 0.111 0.000 1.014 166 Y CA -0.959 57.204 58.100 0.106 0.000 1.111 166 Y CB 1.346 39.871 38.460 0.109 0.000 1.194 166 Y HN 0.521 nan 8.280 nan 0.000 0.462 167 L N 5.556 126.446 121.223 -0.557 0.000 2.408 167 L HA 0.460 4.800 4.340 -0.000 0.000 0.268 167 L C -1.346 175.222 176.870 -0.502 0.000 0.986 167 L CA -0.863 53.748 54.840 -0.381 0.000 0.820 167 L CB 2.146 44.106 42.059 -0.165 0.000 1.303 167 L HN 0.555 nan 8.230 nan 0.000 0.411 168 D N 3.073 123.311 120.400 -0.269 0.000 2.714 168 D HA 0.274 4.914 4.640 -0.000 0.000 0.264 168 D C -2.270 174.013 176.300 -0.029 0.000 1.231 168 D CA -0.971 52.940 54.000 -0.148 0.000 0.802 168 D CB 1.201 41.959 40.800 -0.070 0.000 1.319 168 D HN 0.201 nan 8.370 nan 0.000 0.528 186 Y N 0.338 120.643 120.300 0.008 0.000 2.181 186 Y HA -0.092 4.458 4.550 0.000 0.000 0.288 186 Y C 1.956 177.911 175.900 0.091 0.000 1.146 186 Y CA 2.549 60.676 58.100 0.044 0.000 1.164 186 Y CB -0.449 38.041 38.460 0.048 0.000 0.982 186 Y HN 0.422 nan 8.280 nan 0.000 0.515 187 F N -0.051 119.900 119.950 0.003 0.000 2.171 187 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 187 F C 2.390 178.217 175.800 0.046 0.000 1.090 187 F CA 2.096 60.085 58.000 -0.019 0.000 1.293 187 F CB -0.520 38.522 39.000 0.069 0.000 1.013 187 F HN 0.182 nan 8.300 nan 0.000 0.486 188 H N -0.850 118.179 119.070 -0.070 0.000 2.423 188 H HA -0.118 4.438 4.556 -0.000 0.000 0.297 188 H C 2.300 177.487 175.328 -0.234 0.000 1.075 188 H CA 0.783 56.736 56.048 -0.157 0.000 1.342 188 H CB -0.105 29.648 29.762 -0.015 0.000 1.395 188 H HN 0.240 nan 8.280 nan 0.000 0.530 189 R N 1.269 121.707 120.500 -0.104 0.000 2.148 189 R HA -0.072 4.268 4.340 -0.000 0.000 0.227 189 R C 1.775 177.916 176.300 -0.265 0.000 1.103 189 R CA 0.659 56.657 56.100 -0.170 0.000 0.983 189 R CB 0.036 30.237 30.300 -0.166 0.000 0.874 189 R HN 0.310 nan 8.270 nan 0.000 0.451 190 L N 0.348 121.341 121.223 -0.383 0.000 2.209 190 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 190 L C 1.970 178.622 176.870 -0.363 0.000 1.094 190 L CA 0.592 55.198 54.840 -0.390 0.000 0.790 190 L CB 0.198 41.984 42.059 -0.455 0.000 0.932 190 L HN 0.149 nan 8.230 nan 0.000 0.447 191 V N -5.076 114.571 119.914 -0.444 0.000 3.502 191 V HA 0.457 4.577 4.120 -0.000 0.000 0.288 191 V C 1.086 177.021 176.094 -0.265 0.000 1.461 191 V CA 0.148 62.229 62.300 -0.364 0.000 1.029 191 V CB -0.297 31.238 31.823 -0.480 0.000 0.843 191 V HN 0.138 nan 8.190 nan 0.000 0.438 192 G N 1.628 110.278 108.800 -0.248 0.000 2.582 192 G HA2 0.300 4.260 3.960 -0.000 0.000 0.232 192 G HA3 0.300 4.260 3.960 -0.000 0.000 0.232 192 G C 0.763 175.564 174.900 -0.165 0.000 1.458 192 G CA 0.445 45.428 45.100 -0.195 0.000 1.062 192 G HN 0.515 nan 8.290 nan 0.000 0.566 193 E N -0.505 119.601 120.200 -0.158 0.000 2.160 193 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 193 E C 2.379 178.857 176.600 -0.204 0.000 0.991 193 E CA 1.290 57.584 56.400 -0.178 0.000 0.810 193 E CB -0.325 29.250 29.700 -0.208 0.000 0.742 193 E HN 0.331 nan 8.360 nan 0.000 0.466 194 A N 1.429 124.136 122.820 -0.189 0.000 1.877 194 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 194 A C 2.281 179.778 177.584 -0.146 0.000 1.186 194 A CA 1.915 53.849 52.037 -0.171 0.000 0.620 194 A CB -0.583 18.333 19.000 -0.139 0.000 0.822 194 A HN 0.292 nan 8.150 nan 0.000 0.443 195 Q N 0.301 120.011 119.800 -0.150 0.000 2.079 195 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 195 Q C 1.331 177.263 176.000 -0.114 0.000 0.974 195 Q CA 2.066 57.787 55.803 -0.135 0.000 0.840 195 Q CB -0.389 28.255 28.738 -0.157 0.000 0.898 195 Q HN 0.623 nan 8.270 nan 0.000 0.430 196 D N 0.283 120.613 120.400 -0.118 0.000 2.149 196 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 196 D C 1.556 177.804 176.300 -0.088 0.000 0.990 196 D CA 1.261 55.203 54.000 -0.095 0.000 0.839 196 D CB -0.020 40.724 40.800 -0.093 0.000 0.948 196 D HN 0.527 nan 8.370 nan 0.000 0.460 197 E N 0.233 120.367 120.200 -0.110 0.000 2.072 197 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 197 E C 2.321 178.878 176.600 -0.071 0.000 0.985 197 E CA 0.384 56.728 56.400 -0.094 0.000 0.801 197 E CB 0.173 29.799 29.700 -0.124 0.000 0.750 197 E HN 0.048 nan 8.360 nan 0.000 0.452 198 V N 0.812 120.683 119.914 -0.071 0.000 2.287 198 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 198 V C 2.295 178.377 176.094 -0.020 0.000 1.053 198 V CA 1.405 63.675 62.300 -0.050 0.000 1.027 198 V CB -0.319 31.466 31.823 -0.064 0.000 0.646 198 V HN 0.146 nan 8.190 nan 0.000 0.447 199 V N -0.439 119.456 119.914 -0.031 0.000 2.358 199 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 199 V C 2.325 178.433 176.094 0.024 0.000 1.047 199 V CA 1.880 64.184 62.300 0.007 0.000 1.035 199 V CB -0.523 31.287 31.823 -0.022 0.000 0.658 199 V HN 0.511 nan 8.190 nan 0.000 0.452 200 L N -0.122 121.085 121.223 -0.026 0.000 2.017 200 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 200 L C 2.188 179.016 176.870 -0.069 0.000 1.073 200 L CA 1.965 56.775 54.840 -0.051 0.000 0.745 200 L CB -0.733 41.289 42.059 -0.062 0.000 0.894 200 L HN 0.291 nan 8.230 nan 0.000 0.432 201 L N -0.810 120.360 121.223 -0.088 0.000 2.056 201 L HA -0.231 4.109 4.340 -0.000 0.000 0.207 201 L C 2.677 179.473 176.870 -0.122 0.000 1.078 201 L CA 2.115 56.847 54.840 -0.180 0.000 0.749 201 L CB -1.105 40.796 42.059 -0.264 0.000 0.901 201 L HN 0.562 nan 8.230 nan 0.000 0.433 202 H N -1.125 117.902 119.070 -0.073 0.000 2.321 202 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 202 H C 1.704 177.085 175.328 0.087 0.000 1.087 202 H CA 2.027 58.120 56.048 0.074 0.000 1.319 202 H CB 0.111 29.925 29.762 0.086 0.000 1.379 202 H HN 0.378 nan 8.280 nan 0.000 0.501 203 T N 0.919 115.464 114.554 -0.015 0.000 2.746 203 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 203 T C 2.247 176.882 174.700 -0.108 0.000 1.039 203 T CA 1.216 63.272 62.100 -0.074 0.000 1.142 203 T CB -0.537 68.321 68.868 -0.016 0.000 0.866 203 T HN 0.505 nan 8.240 nan 0.000 0.444 204 A N 1.815 124.563 122.820 -0.119 0.000 1.933 204 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 204 A C 2.327 179.807 177.584 -0.174 0.000 1.175 204 A CA 1.173 53.132 52.037 -0.130 0.000 0.628 204 A CB -0.438 18.480 19.000 -0.137 0.000 0.814 204 A HN 0.402 nan 8.150 nan 0.000 0.444 205 R N -0.614 119.729 120.500 -0.262 0.000 2.280 205 R HA -0.031 4.309 4.340 -0.000 0.000 0.207 205 R C 1.749 177.926 176.300 -0.205 0.000 1.043 205 R CA 1.085 56.951 56.100 -0.390 0.000 1.006 205 R CB -0.101 29.669 30.300 -0.882 0.000 0.885 205 R HN 0.678 nan 8.270 nan 0.000 0.467 206 Q N -1.124 118.626 119.800 -0.083 0.000 2.384 206 Q HA 0.063 4.403 4.340 -0.000 0.000 0.207 206 Q C 1.076 177.048 176.000 -0.047 0.000 0.904 206 Q CA 0.784 56.588 55.803 0.001 0.000 0.933 206 Q CB 0.871 29.568 28.738 -0.069 0.000 1.077 206 Q HN 0.184 nan 8.270 nan 0.000 0.522 207 T N 0.564 115.066 114.554 -0.086 0.000 3.004 207 T HA 0.175 4.525 4.350 -0.000 0.000 0.243 207 T C 0.756 175.338 174.700 -0.196 0.000 1.020 207 T CA 0.408 62.439 62.100 -0.115 0.000 1.145 207 T CB 0.085 68.909 68.868 -0.074 0.000 0.876 207 T HN 0.221 nan 8.240 nan 0.000 0.449 208 A N 1.508 124.223 122.820 -0.176 0.000 2.462 208 A HA 0.291 4.611 4.320 -0.000 0.000 0.243 208 A C 1.046 178.549 177.584 -0.136 0.000 1.076 208 A CA -0.070 51.857 52.037 -0.182 0.000 0.773 208 A CB 0.363 19.288 19.000 -0.125 0.000 1.010 208 A HN 0.379 nan 8.150 nan 0.000 0.493 209 K N 0.487 120.807 120.400 -0.134 0.000 2.211 209 K HA 0.026 4.346 4.320 -0.000 0.000 0.201 209 K C 1.188 177.760 176.600 -0.047 0.000 1.052 209 K CA 0.867 57.103 56.287 -0.085 0.000 0.973 209 K CB 0.114 32.561 32.500 -0.088 0.000 0.766 209 K HN 0.562 nan 8.250 nan 0.000 0.466 210 K N 0.174 120.550 120.400 -0.040 0.000 2.362 210 K HA 0.215 4.535 4.320 -0.000 0.000 0.203 210 K C 0.436 177.048 176.600 0.020 0.000 1.198 210 K CA 0.558 56.846 56.287 0.003 0.000 0.908 210 K CB 0.817 33.327 32.500 0.017 0.000 1.236 210 K HN -0.009 nan 8.250 nan 0.000 0.487 211 R N 0.007 120.511 120.500 0.008 0.000 2.692 211 R HA 0.477 4.817 4.340 -0.000 0.000 0.269 211 R C -1.275 175.031 176.300 0.010 0.000 1.030 211 R CA -0.695 55.415 56.100 0.017 0.000 0.882 211 R CB 2.056 32.390 30.300 0.056 0.000 1.250 211 R HN -0.239 nan 8.270 nan 0.000 0.465 212 V N 2.081 122.008 119.914 0.022 0.000 2.409 212 V HA 0.384 4.504 4.120 -0.000 0.000 0.291 212 V C -0.524 175.640 176.094 0.118 0.000 1.020 212 V CA -0.740 61.584 62.300 0.040 0.000 0.848 212 V CB 1.803 33.609 31.823 -0.027 0.000 0.990 212 V HN 0.451 nan 8.190 nan 0.000 0.430 213 V N 5.984 125.987 119.914 0.148 0.000 2.398 213 V HA 0.506 4.626 4.120 -0.000 0.000 0.286 213 V C -0.260 175.929 176.094 0.158 0.000 1.026 213 V CA -0.514 61.917 62.300 0.218 0.000 0.868 213 V CB 1.965 33.981 31.823 0.321 0.000 0.982 213 V HN 0.606 nan 8.190 nan 0.000 0.443 214 V N 5.044 125.071 119.914 0.189 0.000 2.407 214 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 214 V C 0.129 176.275 176.094 0.087 0.000 1.018 214 V CA -0.990 61.352 62.300 0.070 0.000 0.842 214 V CB 1.513 33.423 31.823 0.145 0.000 0.996 214 V HN 0.867 nan 8.190 nan 0.000 0.426 215 K N 5.483 125.868 120.400 -0.025 0.000 2.326 215 K HA 0.481 4.801 4.320 -0.000 0.000 0.275 215 K C -0.492 175.983 176.600 -0.208 0.000 1.018 215 K CA -0.335 55.832 56.287 -0.201 0.000 0.962 215 K CB 0.559 33.000 32.500 -0.099 0.000 0.953 215 K HN 0.634 nan 8.250 nan 0.000 0.475 216 R N 3.374 123.702 120.500 -0.286 0.000 2.680 216 R HA 0.341 4.681 4.340 -0.000 0.000 0.269 216 R C -2.806 173.376 176.300 -0.197 0.000 1.026 216 R CA -2.142 53.842 56.100 -0.193 0.000 0.889 216 R CB 1.411 31.648 30.300 -0.105 0.000 1.241 216 R HN 0.543 nan 8.270 nan 0.000 0.463 217 P HA 0.161 nan 4.420 nan 0.000 0.272 217 P C 0.508 177.745 177.300 -0.104 0.000 1.223 217 P CA -0.377 62.646 63.100 -0.129 0.000 0.784 217 P CB 0.783 32.411 31.700 -0.121 0.000 0.923 218 R N 2.447 122.900 120.500 -0.078 0.000 2.133 218 R HA -0.154 4.186 4.340 -0.000 0.000 0.245 218 R C 1.286 177.552 176.300 -0.055 0.000 1.137 218 R CA 2.073 58.141 56.100 -0.054 0.000 0.947 218 R CB -1.453 28.827 30.300 -0.034 0.000 0.865 218 R HN 0.461 nan 8.270 nan 0.000 0.437 219 L N 0.091 121.279 121.223 -0.060 0.000 2.653 219 L HA 0.344 4.684 4.340 -0.000 0.000 0.231 219 L C 0.919 177.739 176.870 -0.083 0.000 1.153 219 L CA -0.200 54.602 54.840 -0.064 0.000 0.933 219 L CB 0.140 42.170 42.059 -0.048 0.000 1.175 219 L HN 0.231 nan 8.230 nan 0.000 0.473 220 G N 1.210 109.954 108.800 -0.094 0.000 2.484 220 G HA2 0.085 4.045 3.960 -0.000 0.000 0.235 220 G HA3 0.085 4.045 3.960 -0.000 0.000 0.235 220 G C 0.222 175.057 174.900 -0.109 0.000 1.282 220 G CA -0.388 44.650 45.100 -0.103 0.000 0.857 220 G HN 0.441 nan 8.290 nan 0.000 0.571 221 E N 0.700 120.862 120.200 -0.064 0.000 2.392 221 E HA 0.087 4.437 4.350 -0.000 0.000 0.259 221 E C -0.701 175.905 176.600 0.010 0.000 1.108 221 E CA -0.388 55.977 56.400 -0.058 0.000 0.916 221 E CB 0.710 30.437 29.700 0.045 0.000 0.989 221 E HN 0.643 nan 8.360 nan 0.000 0.432 222 H N 0.310 119.427 119.070 0.078 0.000 2.764 222 H HA 0.092 4.648 4.556 -0.000 0.000 0.341 222 H C -0.123 175.290 175.328 0.141 0.000 1.072 222 H CA -0.914 55.198 56.048 0.106 0.000 1.444 222 H CB 0.764 30.588 29.762 0.103 0.000 1.458 222 H HN 0.311 nan 8.280 nan 0.000 0.572 223 L N 3.040 124.445 121.223 0.303 0.000 2.525 223 L HA 0.030 4.370 4.340 -0.000 0.000 0.278 223 L C 0.789 177.731 176.870 0.121 0.000 1.218 223 L CA 1.075 56.036 54.840 0.201 0.000 0.878 223 L CB -0.328 41.812 42.059 0.133 0.000 1.127 223 L HN 0.971 nan 8.230 nan 0.000 0.492 224 A N 3.504 126.360 122.820 0.060 0.000 2.790 224 A HA -0.111 4.209 4.320 -0.000 0.000 0.277 224 A C 1.538 179.156 177.584 0.057 0.000 1.435 224 A CA 1.451 53.497 52.037 0.016 0.000 0.877 224 A CB -2.490 16.494 19.000 -0.027 0.000 1.007 224 A HN 2.543 nan 8.150 nan 0.000 0.613 225 G N -1.827 107.040 108.800 0.112 0.000 2.258 225 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.274 225 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.274 225 G C -0.068 174.921 174.900 0.148 0.000 1.021 225 G CA 1.415 46.597 45.100 0.136 0.000 0.798 225 G HN 1.946 nan 8.290 nan 0.000 0.507 226 Q N -0.213 119.683 119.800 0.161 0.000 2.322 226 Q HA 0.704 5.044 4.340 -0.000 0.000 0.265 226 Q C 0.260 176.306 176.000 0.077 0.000 0.985 226 Q CA -0.304 55.581 55.803 0.136 0.000 0.849 226 Q CB 1.342 30.149 28.738 0.115 0.000 1.274 226 Q HN 0.861 nan 8.270 nan 0.000 0.449 227 A N 5.890 128.659 122.820 -0.085 0.000 2.450 227 A HA 0.449 4.769 4.320 -0.000 0.000 0.255 227 A C -2.196 175.153 177.584 -0.392 0.000 1.096 227 A CA -1.005 50.768 52.037 -0.440 0.000 0.778 227 A CB -0.069 18.801 19.000 -0.218 0.000 1.031 227 A HN 0.676 nan 8.150 nan 0.000 0.494 228 P HA 0.293 nan 4.420 nan 0.000 0.276 228 P C 0.674 177.647 177.300 -0.546 0.000 1.261 228 P CA 0.219 62.655 63.100 -1.107 0.000 0.800 228 P CB 1.245 32.188 31.700 -1.262 0.000 1.066 229 A N 0.714 123.239 122.820 -0.492 0.000 1.897 229 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 229 A C 0.667 178.208 177.584 -0.072 0.000 1.181 229 A CA 1.475 53.395 52.037 -0.196 0.000 0.620 229 A CB -0.985 17.960 19.000 -0.092 0.000 0.821 229 A HN 0.744 nan 8.150 nan 0.000 0.443 230 Y N -4.207 115.899 120.300 -0.323 0.000 2.725 230 Y HA 0.687 5.237 4.550 -0.000 0.000 0.333 230 Y C -0.958 174.740 175.900 -0.336 0.000 1.242 230 Y CA -1.640 56.265 58.100 -0.324 0.000 1.059 230 Y CB 0.500 38.675 38.460 -0.475 0.000 1.306 230 Y HN 0.137 nan 8.280 nan 0.000 0.454 231 Q N -0.181 119.541 119.800 -0.131 0.000 2.501 231 Q HA 0.499 4.839 4.340 -0.000 0.000 0.288 231 Q C -2.249 173.618 176.000 -0.222 0.000 1.051 231 Q CA -1.085 54.628 55.803 -0.149 0.000 0.788 231 Q CB 3.288 32.002 28.738 -0.041 0.000 1.469 231 Q HN 0.675 nan 8.270 nan 0.000 0.416 232 Y N 0.490 120.911 120.300 0.202 0.000 2.447 232 Y HA 0.341 4.891 4.550 -0.000 0.000 0.325 232 Y C -0.462 175.569 175.900 0.219 0.000 0.976 232 Y CA -0.524 57.714 58.100 0.229 0.000 1.280 232 Y CB 1.787 40.410 38.460 0.270 0.000 1.104 232 Y HN 0.404 nan 8.280 nan 0.000 0.486 233 T N 2.365 117.065 114.554 0.242 0.000 2.767 233 T HA 0.605 4.955 4.350 -0.000 0.000 0.288 233 T C 0.669 175.458 174.700 0.150 0.000 0.963 233 T CA -0.616 61.581 62.100 0.161 0.000 1.019 233 T CB 1.349 70.272 68.868 0.091 0.000 0.923 233 T HN 0.812 nan 8.240 nan 0.000 0.468 234 G N 1.257 110.129 108.800 0.121 0.000 2.828 234 G HA2 0.415 4.375 3.960 -0.000 0.000 0.244 234 G HA3 0.415 4.375 3.960 -0.000 0.000 0.244 234 G C 0.760 175.692 174.900 0.054 0.000 1.365 234 G CA -0.607 44.552 45.100 0.097 0.000 1.041 234 G HN 0.649 nan 8.290 nan 0.000 0.560 235 K N -1.248 119.176 120.400 0.040 0.000 2.044 235 K HA -0.016 4.303 4.320 -0.000 0.000 0.204 235 K C 2.092 178.697 176.600 0.008 0.000 1.049 235 K CA 1.869 58.169 56.287 0.022 0.000 0.945 235 K CB -0.068 32.444 32.500 0.019 0.000 0.724 235 K HN 0.405 nan 8.250 nan 0.000 0.440 236 S N -1.222 114.480 115.700 0.003 0.000 2.578 236 S HA 0.198 4.668 4.470 -0.000 0.000 0.228 236 S C 0.016 174.593 174.600 -0.039 0.000 1.022 236 S CA -0.671 57.520 58.200 -0.015 0.000 0.967 236 S CB 0.906 64.099 63.200 -0.012 0.000 0.914 236 S HN 0.077 nan 8.310 nan 0.000 0.515 237 T N 2.788 117.319 114.554 -0.039 0.000 2.893 237 T HA 0.696 5.046 4.350 -0.000 0.000 0.293 237 T C -0.772 173.854 174.700 -0.122 0.000 1.027 237 T CA -0.883 61.150 62.100 -0.112 0.000 0.988 237 T CB 2.218 71.015 68.868 -0.119 0.000 1.043 237 T HN 0.618 nan 8.240 nan 0.000 0.461 238 R N 0.744 121.098 120.500 -0.244 0.000 2.817 238 R HA 0.794 5.134 4.340 -0.000 0.000 0.268 238 R C -1.917 174.156 176.300 -0.378 0.000 1.027 238 R CA -0.977 55.038 56.100 -0.142 0.000 0.928 238 R CB 1.215 31.504 30.300 -0.018 0.000 1.228 238 R HN 0.438 nan 8.270 nan 0.000 0.469 239 F N 0.648 120.687 119.950 0.148 0.000 2.499 239 F HA 0.333 4.860 4.527 -0.000 0.000 0.333 239 F C -0.656 175.196 175.800 0.086 0.000 1.138 239 F CA -0.792 57.301 58.000 0.155 0.000 0.945 239 F CB 2.082 41.227 39.000 0.241 0.000 1.181 239 F HN 0.390 nan 8.300 nan 0.000 0.435 240 D N 3.022 123.512 120.400 0.150 0.000 2.264 240 D HA 0.406 5.046 4.640 -0.000 0.000 0.250 240 D C -0.557 175.660 176.300 -0.138 0.000 1.113 240 D CA 0.061 54.023 54.000 -0.064 0.000 0.871 240 D CB 2.157 42.918 40.800 -0.065 0.000 1.167 240 D HN 0.106 nan 8.370 nan 0.000 0.447 241 V N 3.661 123.303 119.914 -0.454 0.000 2.409 241 V HA 0.298 4.418 4.120 -0.000 0.000 0.291 241 V C -0.768 174.910 176.094 -0.693 0.000 1.020 241 V CA -0.765 61.222 62.300 -0.522 0.000 0.848 241 V CB 0.632 31.926 31.823 -0.882 0.000 0.990 241 V HN 0.358 nan 8.190 nan 0.000 0.430 242 Y N 4.064 124.182 120.300 -0.304 0.000 2.409 242 Y HA 0.642 5.192 4.550 -0.000 0.000 0.339 242 Y C 0.219 175.993 175.900 -0.210 0.000 1.033 242 Y CA -0.858 57.088 58.100 -0.256 0.000 1.094 242 Y CB 1.461 39.789 38.460 -0.220 0.000 1.210 242 Y HN 0.420 nan 8.280 nan 0.000 0.456 243 L N 4.480 125.692 121.223 -0.017 0.000 2.399 243 L HA 0.451 4.791 4.340 -0.000 0.000 0.266 243 L C -2.230 174.593 176.870 -0.079 0.000 1.114 243 L CA -2.035 52.794 54.840 -0.017 0.000 0.804 243 L CB 0.805 42.877 42.059 0.021 0.000 1.146 243 L HN 0.352 nan 8.230 nan 0.000 0.451 244 P HA -0.012 nan 4.420 nan 0.000 0.270 244 P C -1.050 176.195 177.300 -0.092 0.000 1.223 244 P CA -0.189 62.838 63.100 -0.122 0.000 0.785 244 P CB 0.229 31.895 31.700 -0.057 0.000 0.923 245 Y N 0.733 121.010 120.300 -0.037 0.000 2.712 245 Y HA 0.252 4.802 4.550 -0.000 0.000 0.333 245 Y C 2.070 177.961 175.900 -0.015 0.000 1.225 245 Y CA 1.932 60.017 58.100 -0.025 0.000 1.499 245 Y CB -0.673 37.758 38.460 -0.047 0.000 1.288 245 Y HN 0.771 nan 8.280 nan 0.000 0.575 246 G N 1.276 110.187 108.800 0.186 0.000 2.179 246 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 246 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 246 G C 0.257 175.194 174.900 0.061 0.000 0.977 246 G CA -0.094 45.065 45.100 0.099 0.000 0.641 246 G HN 1.042 nan 8.290 nan 0.000 0.533 247 A N 0.049 122.902 122.820 0.054 0.000 2.388 247 A HA 0.540 4.860 4.320 -0.000 0.000 0.257 247 A C 0.126 177.731 177.584 0.035 0.000 1.095 247 A CA 0.423 52.481 52.037 0.035 0.000 0.791 247 A CB 0.568 19.585 19.000 0.029 0.000 1.029 247 A HN 0.358 nan 8.150 nan 0.000 0.489 248 D N 1.645 122.058 120.400 0.023 0.000 2.347 248 D HA 0.139 4.779 4.640 -0.000 0.000 0.235 248 D C 1.294 177.600 176.300 0.011 0.000 1.149 248 D CA -0.360 53.649 54.000 0.015 0.000 0.850 248 D CB 0.976 41.777 40.800 0.001 0.000 1.061 248 D HN 0.589 nan 8.370 nan 0.000 0.487 249 K N 2.187 122.602 120.400 0.025 0.000 2.360 249 K HA -0.084 4.235 4.320 -0.000 0.000 0.201 249 K C 1.522 178.112 176.600 -0.016 0.000 1.046 249 K CA 1.063 57.371 56.287 0.035 0.000 0.940 249 K CB -0.060 32.474 32.500 0.058 0.000 0.748 249 K HN 0.332 nan 8.250 nan 0.000 0.465 250 G N 1.657 110.435 108.800 -0.037 0.000 2.403 250 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 250 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 250 G C 1.459 176.266 174.900 -0.156 0.000 1.154 250 G CA 0.466 45.516 45.100 -0.084 0.000 0.784 250 G HN 0.187 nan 8.290 nan 0.000 0.538 251 L N 0.130 121.288 121.223 -0.107 0.000 2.102 251 L HA 0.131 4.471 4.340 -0.000 0.000 0.202 251 L C 1.031 177.820 176.870 -0.135 0.000 1.076 251 L CA 0.186 54.956 54.840 -0.116 0.000 0.761 251 L CB -0.324 41.703 42.059 -0.052 0.000 0.921 251 L HN 0.109 nan 8.230 nan 0.000 0.444 252 E N 0.350 120.515 120.200 -0.058 0.000 2.436 252 E HA 0.087 4.437 4.350 -0.000 0.000 0.262 252 E C -0.728 175.888 176.600 0.028 0.000 1.063 252 E CA 0.711 57.125 56.400 0.023 0.000 0.944 252 E CB 0.551 30.306 29.700 0.091 0.000 0.950 252 E HN 0.292 nan 8.360 nan 0.000 0.444 253 H N -0.233 118.873 119.070 0.059 0.000 3.046 253 H HA 0.237 4.793 4.556 -0.000 0.000 0.363 253 H C -0.469 174.878 175.328 0.032 0.000 1.203 253 H CA -0.703 55.343 56.048 -0.003 0.000 1.169 253 H CB 1.691 31.420 29.762 -0.054 0.000 1.851 253 H HN 0.633 nan 8.280 nan 0.000 0.546 254 H N 0.000 119.022 119.070 -0.080 0.000 2.539 254 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 254 H CA 0.000 55.973 56.048 -0.126 0.000 1.023 254 H CB 0.000 29.555 29.762 -0.345 0.000 1.292 254 H HN 0.000 nan 8.280 nan 0.000 0.496