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 2e1w_1_A DATA FIRST_RESID 4 DATA SEQUENCE TPAFDKPKVE LHVHLDGAIK PETILYYGKR RGIALPADTP EELQNIIGMD DATA SEQUENCE KPLTLPDFLA KFDYYMPAIA GCRDAIKRIA YEFVEMKAKD GVVYVEVRYS DATA SEQUENCE PHLLANSKVE PIPWNQAEGD LTPDEVVSLV NQGLQEGERD FGVKVRSILC DATA SEQUENCE CMRHQPSWSS EVVELCKKYR EQTVVAIDLA GDETIEGSSL FPGHVQAYAE DATA SEQUENCE AVKSGVHRTV HAGEVGSANV VKEAVDTLKT ERLGHGYHTL EDTTLYNRLR DATA SEQUENCE QENMHFEICP WSSYLTGAWK PDTEHAVIRF KNDQVNYSLN TDDPLIFKST DATA SEQUENCE LDTDYQMTKK DMGFTEEEFK RLNINAAKSS FLPEDEKKEL LDLLYKAYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.685 174.700 -0.026 0.000 1.109 4 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 4 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 5 P HA 0.359 nan 4.420 nan 0.000 0.261 5 P C 1.101 178.387 177.300 -0.022 0.000 1.158 5 P CA 0.952 64.018 63.100 -0.056 0.000 0.758 5 P CB 0.313 31.963 31.700 -0.084 0.000 0.763 6 A N 3.226 126.035 122.820 -0.019 0.000 2.015 6 A HA -0.056 4.264 4.320 -0.001 0.000 0.219 6 A C 0.653 178.290 177.584 0.089 0.000 1.163 6 A CA 1.109 53.178 52.037 0.052 0.000 0.646 6 A CB -0.538 18.524 19.000 0.103 0.000 0.806 6 A HN 0.519 nan 8.150 nan 0.000 0.448 7 F N 1.351 121.126 119.950 -0.293 0.000 3.034 7 F HA 0.363 4.890 4.527 -0.001 0.000 0.371 7 F C -1.755 173.875 175.800 -0.284 0.000 1.233 7 F CA -2.165 55.644 58.000 -0.319 0.000 1.134 7 F CB 1.041 39.677 39.000 -0.606 0.000 1.495 7 F HN 0.135 nan 8.300 nan 0.000 0.563 8 D N 4.683 124.910 120.400 -0.288 0.000 2.564 8 D HA 0.267 4.906 4.640 -0.001 0.000 0.226 8 D C -0.346 175.625 176.300 -0.548 0.000 1.149 8 D CA -0.298 53.472 54.000 -0.383 0.000 0.994 8 D CB 0.434 41.106 40.800 -0.213 0.000 1.029 8 D HN 0.034 nan 8.370 nan 0.000 0.517 9 K N 1.210 121.012 120.400 -0.998 0.000 2.346 9 K HA 0.550 4.870 4.320 -0.001 0.000 0.238 9 K C -2.615 173.797 176.600 -0.314 0.000 1.039 9 K CA -2.167 53.740 56.287 -0.633 0.000 0.861 9 K CB 0.692 32.641 32.500 -0.919 0.000 1.278 9 K HN 0.117 nan 8.250 nan 0.000 0.460 10 P HA 0.089 nan 4.420 nan 0.000 0.270 10 P C -0.876 176.511 177.300 0.146 0.000 1.223 10 P CA 0.018 63.116 63.100 -0.003 0.000 0.785 10 P CB 0.440 32.127 31.700 -0.022 0.000 0.923 11 K N 0.041 120.502 120.400 0.102 0.000 2.435 11 K HA 0.666 4.986 4.320 -0.001 0.000 0.251 11 K C -1.119 175.565 176.600 0.140 0.000 0.954 11 K CA -1.208 55.185 56.287 0.177 0.000 0.820 11 K CB 1.593 34.174 32.500 0.134 0.000 1.292 11 K HN 0.083 nan 8.250 nan 0.000 0.436 12 V N 0.560 120.584 119.914 0.183 0.000 2.513 12 V HA 0.406 4.526 4.120 -0.001 0.000 0.299 12 V C -0.447 175.742 176.094 0.160 0.000 1.035 12 V CA -0.702 61.702 62.300 0.173 0.000 0.889 12 V CB 1.403 33.352 31.823 0.210 0.000 0.988 12 V HN 0.884 nan 8.190 nan 0.000 0.440 13 E N 2.631 122.893 120.200 0.104 0.000 2.272 13 E HA 0.569 4.918 4.350 -0.001 0.000 0.269 13 E C -0.642 175.992 176.600 0.058 0.000 0.877 13 E CA -0.581 55.886 56.400 0.112 0.000 0.755 13 E CB 2.084 31.863 29.700 0.131 0.000 1.192 13 E HN 0.668 nan 8.360 nan 0.000 0.422 14 L N 2.937 124.219 121.223 0.097 0.000 2.858 14 L HA 0.282 4.622 4.340 -0.001 0.000 0.251 14 L C 0.473 177.390 176.870 0.078 0.000 1.149 14 L CA -0.023 54.843 54.840 0.043 0.000 0.955 14 L CB 0.447 42.510 42.059 0.007 0.000 1.289 14 L HN 0.554 nan 8.230 nan 0.000 0.542 15 H N 0.228 119.306 119.070 0.013 0.000 2.597 15 H HA 0.441 4.997 4.556 -0.001 0.000 0.225 15 H C -1.563 173.781 175.328 0.027 0.000 1.422 15 H CA -0.297 55.736 56.048 -0.024 0.000 1.335 15 H CB 1.149 30.878 29.762 -0.055 0.000 1.783 15 H HN -0.113 nan 8.280 nan 0.000 0.513 16 V N 2.949 122.941 119.914 0.130 0.000 2.555 16 V HA 0.314 4.434 4.120 -0.001 0.000 0.302 16 V C -0.659 175.471 176.094 0.059 0.000 1.038 16 V CA -0.549 61.878 62.300 0.212 0.000 0.887 16 V CB 1.473 33.477 31.823 0.301 0.000 0.991 16 V HN 0.664 nan 8.190 nan 0.000 0.434 17 H N 6.633 125.845 119.070 0.236 0.000 2.652 17 H HA 0.159 4.715 4.556 -0.001 0.000 0.298 17 H C 0.739 176.115 175.328 0.081 0.000 1.076 17 H CA -0.070 56.087 56.048 0.182 0.000 1.360 17 H CB 2.003 31.941 29.762 0.293 0.000 1.421 17 H HN 0.739 nan 8.280 nan 0.000 0.464 18 L N 4.079 125.331 121.223 0.048 0.000 1.963 18 L HA -0.262 4.078 4.340 -0.001 0.000 0.220 18 L C 2.108 179.015 176.870 0.060 0.000 1.076 18 L CA 2.233 57.003 54.840 -0.117 0.000 0.772 18 L CB -0.414 41.525 42.059 -0.200 0.000 0.892 18 L HN 0.718 nan 8.230 nan 0.000 0.435 19 D N -1.272 119.231 120.400 0.171 0.000 2.407 19 D HA -0.055 4.585 4.640 -0.001 0.000 0.234 19 D C 1.346 177.900 176.300 0.423 0.000 1.029 19 D CA 0.962 55.120 54.000 0.264 0.000 0.937 19 D CB -0.612 40.338 40.800 0.250 0.000 0.882 19 D HN 0.497 nan 8.370 nan 0.000 0.531 20 G N -1.083 107.919 108.800 0.337 0.000 3.969 20 G HA2 0.453 4.413 3.960 -0.001 0.000 0.291 20 G HA3 0.453 4.413 3.960 -0.001 0.000 0.291 20 G C 0.340 175.302 174.900 0.102 0.000 1.016 20 G CA 0.002 45.249 45.100 0.245 0.000 0.819 20 G HN 0.396 nan 8.290 nan 0.000 0.493 21 A N 0.919 123.808 122.820 0.116 0.000 3.234 21 A HA 0.633 4.953 4.320 -0.001 0.000 0.247 21 A C -0.172 177.471 177.584 0.098 0.000 0.938 21 A CA -0.342 51.769 52.037 0.123 0.000 1.039 21 A CB -0.138 19.031 19.000 0.281 0.000 1.197 21 A HN 0.214 nan 8.150 nan 0.000 0.498 22 I N 0.274 120.840 120.570 -0.007 0.000 2.488 22 I HA 0.287 4.457 4.170 -0.001 0.000 0.299 22 I C 0.259 176.332 176.117 -0.073 0.000 0.984 22 I CA -0.648 60.640 61.300 -0.020 0.000 1.250 22 I CB 1.752 39.727 38.000 -0.043 0.000 1.389 22 I HN 0.225 nan 8.210 nan 0.000 0.488 23 K N 6.262 126.646 120.400 -0.027 0.000 2.174 23 K HA 0.249 4.569 4.320 -0.001 0.000 0.275 23 K C -1.604 174.954 176.600 -0.070 0.000 1.015 23 K CA -1.420 54.834 56.287 -0.054 0.000 0.933 23 K CB 1.171 33.651 32.500 -0.033 0.000 1.025 23 K HN 0.277 nan 8.250 nan 0.000 0.463 24 P HA -0.279 nan 4.420 nan 0.000 0.212 24 P C 0.578 177.849 177.300 -0.049 0.000 1.178 24 P CA 1.568 64.611 63.100 -0.094 0.000 0.915 24 P CB 0.089 31.731 31.700 -0.097 0.000 0.788 25 E N -0.313 119.862 120.200 -0.041 0.000 2.181 25 E HA -0.256 4.094 4.350 -0.001 0.000 0.225 25 E C 1.907 178.506 176.600 -0.002 0.000 1.073 25 E CA 2.200 58.585 56.400 -0.025 0.000 0.916 25 E CB -2.208 27.468 29.700 -0.040 0.000 0.793 25 E HN 0.272 nan 8.360 nan 0.000 0.472 26 T N 1.862 116.413 114.554 -0.005 0.000 2.746 26 T HA -0.088 4.262 4.350 -0.001 0.000 0.267 26 T C 2.210 176.987 174.700 0.128 0.000 1.039 26 T CA 1.557 63.680 62.100 0.038 0.000 1.142 26 T CB -0.304 68.606 68.868 0.071 0.000 0.866 26 T HN 0.183 nan 8.240 nan 0.000 0.444 27 I N 1.555 122.178 120.570 0.088 0.000 2.179 27 I HA -0.167 4.003 4.170 -0.001 0.000 0.242 27 I C 2.262 178.438 176.117 0.098 0.000 1.088 27 I CA 1.151 62.524 61.300 0.122 0.000 1.357 27 I CB -0.751 37.273 38.000 0.039 0.000 1.051 27 I HN 0.212 nan 8.210 nan 0.000 0.409 28 L N -0.632 120.615 121.223 0.039 0.000 2.079 28 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 28 L C 2.669 179.538 176.870 -0.001 0.000 1.081 28 L CA 1.720 56.572 54.840 0.021 0.000 0.752 28 L CB -1.780 40.278 42.059 -0.001 0.000 0.896 28 L HN 0.129 nan 8.230 nan 0.000 0.433 29 Y N -0.177 120.052 120.300 -0.118 0.000 2.102 29 Y HA -0.375 4.174 4.550 -0.001 0.000 0.280 29 Y C 2.396 178.147 175.900 -0.248 0.000 1.178 29 Y CA 1.985 59.947 58.100 -0.230 0.000 1.146 29 Y CB -0.350 37.887 38.460 -0.372 0.000 0.968 29 Y HN 0.103 nan 8.280 nan 0.000 0.504 30 Y N -0.620 119.651 120.300 -0.048 0.000 2.314 30 Y HA 0.081 4.630 4.550 -0.001 0.000 0.294 30 Y C 2.623 178.458 175.900 -0.109 0.000 1.119 30 Y CA 0.868 58.896 58.100 -0.120 0.000 1.179 30 Y CB -1.065 37.414 38.460 0.031 0.000 1.025 30 Y HN 0.160 nan 8.280 nan 0.000 0.541 31 G N 0.976 109.840 108.800 0.106 0.000 2.446 31 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.217 31 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.217 31 G C 1.740 176.639 174.900 -0.002 0.000 1.168 31 G CA 1.404 46.536 45.100 0.053 0.000 0.771 31 G HN 0.431 nan 8.290 nan 0.000 0.551 32 K N 0.139 120.508 120.400 -0.052 0.000 2.031 32 K HA 0.010 4.329 4.320 -0.001 0.000 0.205 32 K C 2.337 178.863 176.600 -0.122 0.000 1.049 32 K CA 0.848 57.087 56.287 -0.081 0.000 0.939 32 K CB -0.366 32.084 32.500 -0.082 0.000 0.717 32 K HN 0.195 nan 8.250 nan 0.000 0.438 33 R N 1.124 121.476 120.500 -0.246 0.000 2.293 33 R HA 0.007 4.346 4.340 -0.001 0.000 0.219 33 R C 1.668 177.926 176.300 -0.070 0.000 1.091 33 R CA 0.777 56.746 56.100 -0.218 0.000 1.004 33 R CB 0.104 30.133 30.300 -0.452 0.000 0.865 33 R HN 0.270 nan 8.270 nan 0.000 0.469 34 R N -1.593 118.896 120.500 -0.019 0.000 2.312 34 R HA 0.127 4.467 4.340 -0.001 0.000 0.205 34 R C 1.018 177.321 176.300 0.005 0.000 0.904 34 R CA 0.545 56.651 56.100 0.009 0.000 1.052 34 R CB 0.766 31.085 30.300 0.031 0.000 1.014 34 R HN 0.307 nan 8.270 nan 0.000 0.503 35 G N 1.462 110.259 108.800 -0.005 0.000 2.162 35 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.260 35 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.260 35 G C 0.802 175.711 174.900 0.016 0.000 0.976 35 G CA 0.143 45.244 45.100 0.003 0.000 0.655 35 G HN 0.239 nan 8.290 nan 0.000 0.533 36 I N 0.971 121.555 120.570 0.024 0.000 3.010 36 I HA 0.074 4.244 4.170 -0.001 0.000 0.271 36 I C 2.126 178.268 176.117 0.041 0.000 1.293 36 I CA 1.075 62.397 61.300 0.037 0.000 1.452 36 I CB -1.676 36.352 38.000 0.046 0.000 1.082 36 I HN 0.536 nan 8.210 nan 0.000 0.484 37 A N 1.790 124.629 122.820 0.030 0.000 2.310 37 A HA 0.503 4.823 4.320 -0.001 0.000 0.260 37 A C 0.464 178.074 177.584 0.042 0.000 1.112 37 A CA -0.303 51.752 52.037 0.030 0.000 0.804 37 A CB 0.487 19.493 19.000 0.010 0.000 1.081 37 A HN 0.331 nan 8.150 nan 0.000 0.499 38 L N -2.879 118.365 121.223 0.036 0.000 2.422 38 L HA 0.717 5.057 4.340 -0.001 0.000 0.263 38 L C -2.168 174.718 176.870 0.027 0.000 1.110 38 L CA -1.576 53.297 54.840 0.054 0.000 1.065 38 L CB 0.076 42.172 42.059 0.062 0.000 1.701 38 L HN 0.305 nan 8.230 nan 0.000 0.548 39 P HA 0.326 nan 4.420 nan 0.000 0.263 39 P C -0.714 176.551 177.300 -0.059 0.000 1.386 39 P CA 0.445 63.518 63.100 -0.045 0.000 0.797 39 P CB -0.020 31.555 31.700 -0.209 0.000 1.381 40 A N -1.134 121.661 122.820 -0.041 0.000 2.499 40 A HA 0.287 4.607 4.320 -0.001 0.000 0.302 40 A C -0.983 176.580 177.584 -0.035 0.000 0.926 40 A CA -0.459 51.551 52.037 -0.045 0.000 0.584 40 A CB -0.331 18.626 19.000 -0.072 0.000 1.410 40 A HN -0.046 nan 8.150 nan 0.000 0.464 41 D N -1.137 119.244 120.400 -0.031 0.000 2.266 41 D HA 0.224 4.864 4.640 -0.001 0.000 0.304 41 D C 0.212 176.498 176.300 -0.023 0.000 1.080 41 D CA 0.991 54.977 54.000 -0.023 0.000 0.850 41 D CB 1.003 41.793 40.800 -0.016 0.000 1.515 41 D HN 0.578 nan 8.370 nan 0.000 0.531 42 T N 1.345 115.884 114.554 -0.026 0.000 2.729 42 T HA 0.185 4.535 4.350 -0.001 0.000 0.296 42 T C -1.822 172.857 174.700 -0.035 0.000 0.928 42 T CA -2.046 60.038 62.100 -0.026 0.000 1.045 42 T CB 1.156 70.011 68.868 -0.022 0.000 0.902 42 T HN -0.215 nan 8.240 nan 0.000 0.500 43 P HA -0.213 nan 4.420 nan 0.000 0.226 43 P C 0.853 178.123 177.300 -0.050 0.000 1.154 43 P CA 1.489 64.563 63.100 -0.044 0.000 0.918 43 P CB 0.161 31.839 31.700 -0.037 0.000 0.790 44 E N -1.494 118.682 120.200 -0.040 0.000 2.478 44 E HA -0.130 4.220 4.350 -0.001 0.000 0.198 44 E C 1.701 178.278 176.600 -0.038 0.000 1.046 44 E CA 0.864 57.243 56.400 -0.036 0.000 0.870 44 E CB -0.415 29.270 29.700 -0.026 0.000 0.818 44 E HN 0.477 nan 8.360 nan 0.000 0.527 45 E N -0.048 120.125 120.200 -0.045 0.000 2.364 45 E HA 0.057 4.407 4.350 -0.001 0.000 0.203 45 E C 1.651 178.205 176.600 -0.076 0.000 0.888 45 E CA 0.010 56.380 56.400 -0.050 0.000 0.989 45 E CB -0.173 29.503 29.700 -0.041 0.000 0.985 45 E HN 0.243 nan 8.360 nan 0.000 0.499 46 L N 0.969 122.140 121.223 -0.085 0.000 2.027 46 L HA -0.121 4.219 4.340 -0.001 0.000 0.206 46 L C 2.493 179.281 176.870 -0.138 0.000 1.074 46 L CA 2.243 57.010 54.840 -0.122 0.000 0.745 46 L CB -0.578 41.415 42.059 -0.111 0.000 0.898 46 L HN 0.215 nan 8.230 nan 0.000 0.433 47 Q N 0.460 120.192 119.800 -0.113 0.000 2.173 47 Q HA -0.282 4.058 4.340 -0.001 0.000 0.208 47 Q C 1.889 177.836 176.000 -0.089 0.000 0.989 47 Q CA 2.428 58.165 55.803 -0.110 0.000 0.872 47 Q CB -0.454 28.235 28.738 -0.082 0.000 0.909 47 Q HN 0.628 nan 8.270 nan 0.000 0.420 48 N N -0.236 118.422 118.700 -0.071 0.000 2.309 48 N HA -0.081 4.658 4.740 -0.001 0.000 0.182 48 N C 1.677 177.146 175.510 -0.068 0.000 1.018 48 N CA 1.415 54.434 53.050 -0.051 0.000 0.876 48 N CB -0.247 38.220 38.487 -0.034 0.000 0.972 48 N HN 0.692 nan 8.380 nan 0.000 0.434 49 I N -1.287 119.212 120.570 -0.119 0.000 3.030 49 I HA 0.105 4.274 4.170 -0.001 0.000 0.270 49 I C 1.796 177.810 176.117 -0.173 0.000 1.211 49 I CA 0.406 61.616 61.300 -0.149 0.000 1.479 49 I CB -0.268 37.599 38.000 -0.222 0.000 1.105 49 I HN -0.037 nan 8.210 nan 0.000 0.447 50 I N -0.203 120.253 120.570 -0.190 0.000 3.428 50 I HA 0.303 4.473 4.170 -0.001 0.000 0.286 50 I C 0.944 176.979 176.117 -0.136 0.000 1.287 50 I CA 0.150 61.350 61.300 -0.166 0.000 1.396 50 I CB -0.896 36.973 38.000 -0.218 0.000 1.062 50 I HN 0.210 nan 8.210 nan 0.000 0.471 51 G N 1.958 110.704 108.800 -0.090 0.000 2.415 51 G HA2 0.619 4.579 3.960 -0.001 0.000 0.327 51 G HA3 0.619 4.579 3.960 -0.001 0.000 0.327 51 G C -0.679 174.232 174.900 0.020 0.000 1.182 51 G CA -0.770 44.301 45.100 -0.047 0.000 0.924 51 G HN 0.092 nan 8.290 nan 0.000 0.470 52 M N 1.459 121.103 119.600 0.073 0.000 2.250 52 M HA 0.262 4.741 4.480 -0.001 0.000 0.344 52 M C 0.171 176.510 176.300 0.065 0.000 1.150 52 M CA -0.231 55.126 55.300 0.095 0.000 1.147 52 M CB 1.394 34.102 32.600 0.181 0.000 1.498 52 M HN 0.686 nan 8.290 nan 0.000 0.461 53 D N -0.636 119.777 120.400 0.022 0.000 2.500 53 D HA 0.212 4.852 4.640 -0.001 0.000 0.217 53 D C -0.336 175.879 176.300 -0.143 0.000 1.159 53 D CA -0.350 53.642 54.000 -0.013 0.000 0.828 53 D CB 0.523 41.375 40.800 0.087 0.000 1.039 53 D HN 0.403 nan 8.370 nan 0.000 0.512 54 K N 0.957 121.269 120.400 -0.146 0.000 2.557 54 K HA 0.306 4.626 4.320 -0.001 0.000 0.257 54 K C -3.028 173.529 176.600 -0.072 0.000 0.933 54 K CA -1.888 54.350 56.287 -0.082 0.000 0.820 54 K CB 1.985 34.505 32.500 0.033 0.000 1.330 54 K HN -0.241 nan 8.250 nan 0.000 0.432 55 P HA 0.077 nan 4.420 nan 0.000 0.266 55 P C -0.753 176.566 177.300 0.032 0.000 1.195 55 P CA -0.038 63.050 63.100 -0.019 0.000 0.768 55 P CB 0.727 32.433 31.700 0.011 0.000 0.838 56 L N 0.913 122.170 121.223 0.057 0.000 2.235 56 L HA 0.534 4.873 4.340 -0.001 0.000 0.260 56 L C 1.263 178.182 176.870 0.083 0.000 1.025 56 L CA -0.904 53.992 54.840 0.093 0.000 0.836 56 L CB 1.828 43.985 42.059 0.163 0.000 1.395 56 L HN 0.370 nan 8.230 nan 0.000 0.443 57 T N -1.985 112.627 114.554 0.098 0.000 2.847 57 T HA 0.227 4.576 4.350 -0.001 0.000 0.279 57 T C 1.013 175.791 174.700 0.131 0.000 0.984 57 T CA -0.361 61.789 62.100 0.084 0.000 0.988 57 T CB 0.918 69.824 68.868 0.065 0.000 1.040 57 T HN 0.542 nan 8.240 nan 0.000 0.528 58 L N 1.569 122.848 121.223 0.093 0.000 1.989 58 L HA 0.065 4.405 4.340 -0.001 0.000 0.211 58 L C -0.641 176.345 176.870 0.192 0.000 1.071 58 L CA 1.498 56.422 54.840 0.139 0.000 0.749 58 L CB -1.051 41.049 42.059 0.068 0.000 0.890 58 L HN 0.598 nan 8.230 nan 0.000 0.431 59 P HA -0.167 nan 4.420 nan 0.000 0.214 59 P C 0.802 178.180 177.300 0.129 0.000 1.163 59 P CA 1.718 64.881 63.100 0.106 0.000 0.889 59 P CB -0.088 31.647 31.700 0.059 0.000 0.790 60 D N -1.320 119.158 120.400 0.130 0.000 2.177 60 D HA -0.235 4.405 4.640 -0.001 0.000 0.189 60 D C 1.637 178.051 176.300 0.189 0.000 1.002 60 D CA 1.281 55.365 54.000 0.141 0.000 0.845 60 D CB -1.074 39.811 40.800 0.142 0.000 0.960 60 D HN 0.067 nan 8.370 nan 0.000 0.447 61 F N 0.823 120.842 119.950 0.114 0.000 2.043 61 F HA -0.248 4.278 4.527 -0.001 0.000 0.297 61 F C 2.114 178.063 175.800 0.249 0.000 1.118 61 F CA 1.301 59.398 58.000 0.162 0.000 1.202 61 F CB -0.324 38.785 39.000 0.181 0.000 0.965 61 F HN -0.024 nan 8.300 nan 0.000 0.482 62 L N 0.322 121.764 121.223 0.364 0.000 2.043 62 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 62 L C 2.664 179.688 176.870 0.257 0.000 1.075 62 L CA 2.057 57.101 54.840 0.340 0.000 0.752 62 L CB -1.911 40.300 42.059 0.253 0.000 0.891 62 L HN 0.376 nan 8.230 nan 0.000 0.432 63 A N -0.407 122.490 122.820 0.127 0.000 1.978 63 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 63 A C 2.110 179.702 177.584 0.012 0.000 1.170 63 A CA 1.437 53.491 52.037 0.029 0.000 0.636 63 A CB -0.315 18.670 19.000 -0.025 0.000 0.810 63 A HN 0.335 nan 8.150 nan 0.000 0.448 64 K N -0.317 120.084 120.400 0.002 0.000 2.074 64 K HA -0.189 4.130 4.320 -0.001 0.000 0.209 64 K C 1.560 178.075 176.600 -0.141 0.000 1.048 64 K CA 1.639 57.922 56.287 -0.008 0.000 0.926 64 K CB -1.033 31.266 32.500 -0.334 0.000 0.713 64 K HN 0.606 nan 8.250 nan 0.000 0.444 65 F N 2.206 121.992 119.950 -0.273 0.000 2.126 65 F HA -0.194 4.332 4.527 -0.001 0.000 0.299 65 F C 2.175 177.542 175.800 -0.722 0.000 1.096 65 F CA 1.226 58.803 58.000 -0.704 0.000 1.255 65 F CB -0.356 38.415 39.000 -0.382 0.000 0.997 65 F HN 0.062 nan 8.300 nan 0.000 0.479 66 D N -0.566 119.838 120.400 0.007 0.000 2.158 66 D HA -0.212 4.428 4.640 -0.001 0.000 0.197 66 D C 2.043 178.325 176.300 -0.029 0.000 0.995 66 D CA 1.631 55.658 54.000 0.045 0.000 0.846 66 D CB -0.469 40.342 40.800 0.019 0.000 0.941 66 D HN 0.316 nan 8.370 nan 0.000 0.456 67 Y N -0.093 120.157 120.300 -0.083 0.000 2.114 67 Y HA -0.216 4.334 4.550 -0.001 0.000 0.284 67 Y C 2.591 178.473 175.900 -0.029 0.000 1.119 67 Y CA 1.464 59.550 58.100 -0.022 0.000 1.108 67 Y CB -1.100 37.377 38.460 0.029 0.000 0.995 67 Y HN 0.131 nan 8.280 nan 0.000 0.491 68 Y N -2.592 117.711 120.300 0.005 0.000 2.314 68 Y HA -0.117 4.432 4.550 -0.001 0.000 0.293 68 Y C 2.113 177.912 175.900 -0.168 0.000 1.129 68 Y CA 0.529 58.579 58.100 -0.082 0.000 1.201 68 Y CB -0.821 37.574 38.460 -0.109 0.000 0.999 68 Y HN -0.045 nan 8.280 nan 0.000 0.541 69 M N 1.103 120.277 119.600 -0.709 0.000 2.108 69 M HA -0.129 4.351 4.480 -0.001 0.000 0.257 69 M C -0.541 175.495 176.300 -0.440 0.000 1.071 69 M CA 1.734 56.564 55.300 -0.783 0.000 1.093 69 M CB -2.410 29.106 32.600 -1.806 0.000 1.345 69 M HN 0.242 nan 8.290 nan 0.000 0.403 70 P HA -0.086 nan 4.420 nan 0.000 0.219 70 P C 1.108 178.403 177.300 -0.010 0.000 1.146 70 P CA 1.755 64.831 63.100 -0.040 0.000 0.808 70 P CB -0.257 31.471 31.700 0.047 0.000 0.779 71 A N -1.843 120.978 122.820 0.002 0.000 2.121 71 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 71 A C 1.916 179.509 177.584 0.014 0.000 1.154 71 A CA 1.297 53.364 52.037 0.049 0.000 0.679 71 A CB -1.125 17.941 19.000 0.110 0.000 0.795 71 A HN 0.190 nan 8.150 nan 0.000 0.458 72 I N -1.641 118.907 120.570 -0.037 0.000 3.971 72 I HA 0.219 4.389 4.170 -0.001 0.000 0.303 72 I C 1.358 177.409 176.117 -0.111 0.000 1.233 72 I CA 0.526 61.762 61.300 -0.106 0.000 1.346 72 I CB 0.158 38.138 38.000 -0.033 0.000 1.273 72 I HN 0.182 nan 8.210 nan 0.000 0.448 73 A N 0.503 123.287 122.820 -0.060 0.000 2.406 73 A HA 0.453 4.773 4.320 -0.001 0.000 0.243 73 A C 1.526 179.104 177.584 -0.010 0.000 1.082 73 A CA 0.670 52.705 52.037 -0.003 0.000 0.786 73 A CB -0.530 18.534 19.000 0.108 0.000 1.029 73 A HN 0.675 nan 8.150 nan 0.000 0.495 74 G N -0.647 108.150 108.800 -0.006 0.000 3.444 74 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.222 74 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.222 74 G C 0.860 175.727 174.900 -0.055 0.000 1.358 74 G CA 0.482 45.570 45.100 -0.019 0.000 0.880 74 G HN 1.527 nan 8.290 nan 0.000 0.555 75 C N 3.200 122.439 119.300 -0.102 0.000 2.610 75 C HA 0.525 4.984 4.460 -0.001 0.000 0.382 75 C C 2.230 177.133 174.990 -0.146 0.000 1.287 75 C CA 0.394 59.326 59.018 -0.142 0.000 1.640 75 C CB -0.459 27.127 27.740 -0.257 0.000 2.335 75 C HN 0.569 nan 8.230 nan 0.000 0.577 76 R N 2.463 122.913 120.500 -0.084 0.000 2.162 76 R HA -0.190 4.150 4.340 -0.001 0.000 0.245 76 R C 1.922 178.181 176.300 -0.068 0.000 1.129 76 R CA 2.546 58.607 56.100 -0.065 0.000 0.940 76 R CB -0.279 30.002 30.300 -0.032 0.000 0.875 76 R HN 0.889 nan 8.270 nan 0.000 0.437 77 D N -0.388 119.982 120.400 -0.050 0.000 2.363 77 D HA 0.026 4.665 4.640 -0.001 0.000 0.226 77 D C 1.354 177.620 176.300 -0.056 0.000 1.020 77 D CA 0.942 54.941 54.000 -0.002 0.000 0.892 77 D CB -0.088 40.765 40.800 0.089 0.000 0.900 77 D HN 0.295 nan 8.370 nan 0.000 0.531 78 A N 1.296 123.877 122.820 -0.399 0.000 1.898 78 A HA -0.067 4.253 4.320 -0.001 0.000 0.216 78 A C 2.224 179.699 177.584 -0.182 0.000 1.181 78 A CA 0.939 52.611 52.037 -0.609 0.000 0.620 78 A CB -0.403 18.056 19.000 -0.903 0.000 0.819 78 A HN 0.205 nan 8.150 nan 0.000 0.442 79 I N 0.147 120.625 120.570 -0.152 0.000 2.127 79 I HA -0.240 3.930 4.170 -0.001 0.000 0.241 79 I C 2.312 178.398 176.117 -0.052 0.000 1.075 79 I CA 1.769 63.006 61.300 -0.104 0.000 1.334 79 I CB -1.547 36.387 38.000 -0.110 0.000 1.040 79 I HN 0.348 nan 8.210 nan 0.000 0.405 80 K N 0.751 121.137 120.400 -0.023 0.000 2.020 80 K HA -0.253 4.066 4.320 -0.001 0.000 0.212 80 K C 2.356 179.017 176.600 0.102 0.000 1.050 80 K CA 2.054 58.358 56.287 0.028 0.000 0.929 80 K CB -0.150 32.362 32.500 0.021 0.000 0.714 80 K HN 0.078 nan 8.250 nan 0.000 0.443 81 R N 1.399 121.972 120.500 0.120 0.000 2.105 81 R HA -0.130 4.210 4.340 -0.001 0.000 0.239 81 R C 2.294 178.722 176.300 0.214 0.000 1.135 81 R CA 1.651 57.870 56.100 0.198 0.000 0.967 81 R CB -0.435 30.009 30.300 0.240 0.000 0.861 81 R HN 0.472 nan 8.270 nan 0.000 0.442 82 I N -2.104 118.551 120.570 0.141 0.000 2.252 82 I HA -0.036 4.134 4.170 -0.001 0.000 0.245 82 I C 2.174 178.362 176.117 0.119 0.000 1.102 82 I CA 1.601 62.971 61.300 0.117 0.000 1.385 82 I CB -0.599 37.438 38.000 0.061 0.000 1.064 82 I HN 0.134 nan 8.210 nan 0.000 0.414 83 A N 0.752 123.615 122.820 0.073 0.000 1.877 83 A HA -0.232 4.088 4.320 -0.001 0.000 0.216 83 A C 2.359 180.065 177.584 0.204 0.000 1.186 83 A CA 1.762 53.860 52.037 0.101 0.000 0.620 83 A CB -1.379 17.639 19.000 0.030 0.000 0.822 83 A HN 0.657 nan 8.150 nan 0.000 0.443 84 Y N 1.086 121.458 120.300 0.120 0.000 2.040 84 Y HA -0.300 4.249 4.550 -0.001 0.000 0.275 84 Y C 2.305 178.289 175.900 0.140 0.000 1.171 84 Y CA 2.573 60.766 58.100 0.156 0.000 1.123 84 Y CB -0.289 38.251 38.460 0.133 0.000 0.963 84 Y HN 0.490 nan 8.280 nan 0.000 0.493 85 E N -0.901 119.392 120.200 0.155 0.000 2.268 85 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 85 E C 1.955 178.508 176.600 -0.077 0.000 0.995 85 E CA 0.883 57.282 56.400 -0.002 0.000 0.836 85 E CB -0.467 29.287 29.700 0.090 0.000 0.763 85 E HN 0.623 nan 8.360 nan 0.000 0.491 86 F N 1.510 121.396 119.950 -0.107 0.000 2.102 86 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 86 F C 2.061 177.750 175.800 -0.184 0.000 1.105 86 F CA 1.161 59.094 58.000 -0.111 0.000 1.239 86 F CB -0.081 38.887 39.000 -0.054 0.000 0.991 86 F HN -0.208 nan 8.300 nan 0.000 0.474 87 V N 0.861 120.559 119.914 -0.361 0.000 2.287 87 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 87 V C 2.401 178.086 176.094 -0.682 0.000 1.053 87 V CA 2.307 64.309 62.300 -0.497 0.000 1.027 87 V CB -1.123 30.608 31.823 -0.153 0.000 0.646 87 V HN 0.502 nan 8.190 nan 0.000 0.447 88 E N 0.124 119.734 120.200 -0.983 0.000 2.097 88 E HA -0.281 4.069 4.350 -0.001 0.000 0.196 88 E C 2.209 178.381 176.600 -0.714 0.000 1.000 88 E CA 2.012 57.618 56.400 -1.322 0.000 0.804 88 E CB -0.176 28.607 29.700 -1.527 0.000 0.740 88 E HN 0.623 nan 8.360 nan 0.000 0.454 89 M N 0.112 119.383 119.600 -0.548 0.000 2.159 89 M HA -0.144 4.336 4.480 -0.001 0.000 0.263 89 M C 2.160 178.227 176.300 -0.389 0.000 1.063 89 M CA 1.173 56.240 55.300 -0.388 0.000 1.110 89 M CB -0.112 32.323 32.600 -0.276 0.000 1.374 89 M HN -0.085 nan 8.290 nan 0.000 0.411 90 K N 0.598 120.663 120.400 -0.558 0.000 2.155 90 K HA 0.073 4.393 4.320 -0.001 0.000 0.203 90 K C 2.150 178.576 176.600 -0.290 0.000 1.052 90 K CA 1.293 57.318 56.287 -0.437 0.000 0.948 90 K CB -0.666 31.469 32.500 -0.609 0.000 0.728 90 K HN 0.308 nan 8.250 nan 0.000 0.448 91 A N 2.102 124.736 122.820 -0.311 0.000 1.873 91 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 91 A C 2.022 179.504 177.584 -0.170 0.000 1.193 91 A CA 2.081 53.998 52.037 -0.201 0.000 0.629 91 A CB -0.516 18.376 19.000 -0.180 0.000 0.826 91 A HN 0.280 nan 8.150 nan 0.000 0.447 92 K N -0.745 119.526 120.400 -0.214 0.000 2.442 92 K HA -0.146 4.174 4.320 -0.001 0.000 0.200 92 K C 0.650 177.172 176.600 -0.131 0.000 1.045 92 K CA 1.337 57.529 56.287 -0.159 0.000 0.937 92 K CB -0.072 32.327 32.500 -0.168 0.000 0.757 92 K HN 0.396 nan 8.250 nan 0.000 0.474 93 D N -1.326 118.989 120.400 -0.141 0.000 2.402 93 D HA 0.127 4.767 4.640 -0.001 0.000 0.216 93 D C 0.734 176.963 176.300 -0.118 0.000 1.128 93 D CA 0.442 54.370 54.000 -0.121 0.000 0.833 93 D CB 0.611 41.339 40.800 -0.121 0.000 0.971 93 D HN 0.226 nan 8.370 nan 0.000 0.503 94 G N 0.230 108.961 108.800 -0.114 0.000 2.189 94 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.267 94 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.267 94 G C 0.469 175.324 174.900 -0.075 0.000 0.975 94 G CA 0.546 45.581 45.100 -0.108 0.000 0.644 94 G HN 0.294 nan 8.290 nan 0.000 0.537 95 V N 1.957 121.828 119.914 -0.071 0.000 2.427 95 V HA 0.321 4.441 4.120 -0.001 0.000 0.268 95 V C 1.895 177.981 176.094 -0.013 0.000 1.046 95 V CA 0.172 62.451 62.300 -0.035 0.000 0.970 95 V CB 1.243 33.037 31.823 -0.049 0.000 1.001 95 V HN 0.777 nan 8.190 nan 0.000 0.476 96 V N 2.203 122.135 119.914 0.030 0.000 2.951 96 V HA 0.163 4.283 4.120 -0.001 0.000 0.255 96 V C 0.322 176.499 176.094 0.138 0.000 1.088 96 V CA 0.715 63.049 62.300 0.056 0.000 1.109 96 V CB -0.694 31.152 31.823 0.038 0.000 0.724 96 V HN 0.715 nan 8.190 nan 0.000 0.471 97 Y N -0.321 119.979 120.300 0.001 0.000 2.330 97 Y HA 0.712 5.262 4.550 -0.001 0.000 0.324 97 Y C -1.130 174.796 175.900 0.043 0.000 1.093 97 Y CA -1.277 56.832 58.100 0.015 0.000 1.103 97 Y CB 1.914 40.373 38.460 -0.002 0.000 1.183 97 Y HN -0.071 nan 8.280 nan 0.000 0.433 98 V N 6.511 126.103 119.914 -0.537 0.000 2.604 98 V HA 0.538 4.658 4.120 -0.001 0.000 0.305 98 V C -1.013 174.772 176.094 -0.515 0.000 1.043 98 V CA -0.451 61.605 62.300 -0.408 0.000 0.888 98 V CB 1.975 33.772 31.823 -0.044 0.000 0.995 98 V HN 0.864 nan 8.190 nan 0.000 0.429 99 E N 3.697 123.688 120.200 -0.349 0.000 2.191 99 E HA 0.598 4.947 4.350 -0.001 0.000 0.278 99 E C -1.312 175.271 176.600 -0.028 0.000 0.972 99 E CA -0.405 55.906 56.400 -0.148 0.000 0.804 99 E CB 2.422 32.069 29.700 -0.089 0.000 1.110 99 E HN 0.476 nan 8.360 nan 0.000 0.394 100 V N 3.725 123.623 119.914 -0.026 0.000 2.735 100 V HA 0.560 4.680 4.120 -0.001 0.000 0.310 100 V C -1.229 174.835 176.094 -0.051 0.000 1.061 100 V CA -0.649 61.589 62.300 -0.104 0.000 0.913 100 V CB 1.604 33.205 31.823 -0.370 0.000 1.005 100 V HN 0.700 nan 8.190 nan 0.000 0.428 101 R N 5.143 125.595 120.500 -0.080 0.000 2.803 101 R HA 0.660 5.000 4.340 -0.001 0.000 0.276 101 R C -1.762 174.649 176.300 0.186 0.000 0.978 101 R CA -0.466 55.622 56.100 -0.019 0.000 0.939 101 R CB 1.801 32.017 30.300 -0.140 0.000 1.179 101 R HN 0.852 nan 8.270 nan 0.000 0.472 102 Y N -2.821 117.494 120.300 0.026 0.000 2.638 102 Y HA 0.528 5.078 4.550 -0.001 0.000 0.335 102 Y C -0.956 175.021 175.900 0.127 0.000 1.155 102 Y CA -1.218 56.943 58.100 0.102 0.000 1.046 102 Y CB 1.574 40.068 38.460 0.056 0.000 1.303 102 Y HN 0.539 nan 8.280 nan 0.000 0.460 103 S N 3.501 119.358 115.700 0.261 0.000 2.411 103 S HA 0.272 4.742 4.470 -0.001 0.000 0.294 103 S C -1.556 173.226 174.600 0.304 0.000 1.115 103 S CA -1.789 56.541 58.200 0.217 0.000 1.071 103 S CB 0.606 63.990 63.200 0.307 0.000 0.967 103 S HN 0.599 nan 8.310 nan 0.000 0.488 104 P HA -0.163 nan 4.420 nan 0.000 0.217 104 P C 0.559 177.772 177.300 -0.144 0.000 1.148 104 P CA 1.447 64.609 63.100 0.103 0.000 0.828 104 P CB -0.048 31.622 31.700 -0.050 0.000 0.783 105 H N -0.046 118.940 119.070 -0.141 0.000 2.387 105 H HA -0.025 4.531 4.556 -0.001 0.000 0.299 105 H C 2.036 177.238 175.328 -0.210 0.000 1.099 105 H CA 0.923 56.727 56.048 -0.407 0.000 1.315 105 H CB -1.167 27.922 29.762 -1.123 0.000 1.380 105 H HN 0.083 nan 8.280 nan 0.000 0.513 106 L N 0.014 121.331 121.223 0.158 0.000 2.549 106 L HA -0.083 4.257 4.340 -0.001 0.000 0.229 106 L C 0.635 177.747 176.870 0.402 0.000 1.158 106 L CA 0.300 55.338 54.840 0.331 0.000 0.842 106 L CB -0.005 42.336 42.059 0.468 0.000 0.952 106 L HN 0.271 nan 8.230 nan 0.000 0.452 107 L N -1.046 120.300 121.223 0.205 0.000 2.766 107 L HA 0.332 4.672 4.340 -0.001 0.000 0.242 107 L C 1.106 178.010 176.870 0.057 0.000 1.136 107 L CA 0.061 54.977 54.840 0.126 0.000 0.933 107 L CB -0.385 41.706 42.059 0.053 0.000 1.241 107 L HN -0.011 nan 8.230 nan 0.000 0.522 108 A N 0.761 123.593 122.820 0.020 0.000 2.271 108 A HA 0.535 4.855 4.320 -0.001 0.000 0.288 108 A C 0.852 178.439 177.584 0.006 0.000 1.094 108 A CA 0.140 52.158 52.037 -0.030 0.000 0.828 108 A CB 0.284 19.211 19.000 -0.121 0.000 1.091 108 A HN 0.391 nan 8.150 nan 0.000 0.493 109 N N -1.105 117.590 118.700 -0.007 0.000 2.118 109 N HA 0.111 4.851 4.740 -0.001 0.000 0.226 109 N C -0.353 175.153 175.510 -0.006 0.000 1.305 109 N CA 0.456 53.511 53.050 0.007 0.000 0.890 109 N CB 0.561 39.065 38.487 0.029 0.000 1.118 109 N HN 0.400 nan 8.380 nan 0.000 0.511 110 S N 0.724 116.410 115.700 -0.024 0.000 2.513 110 S HA 0.470 4.939 4.470 -0.001 0.000 0.299 110 S C -0.818 173.758 174.600 -0.039 0.000 1.087 110 S CA -0.561 57.626 58.200 -0.022 0.000 1.012 110 S CB 0.425 63.615 63.200 -0.017 0.000 1.044 110 S HN 0.243 nan 8.310 nan 0.000 0.485 111 K N 0.855 121.241 120.400 -0.023 0.000 3.619 111 K HA -0.126 4.193 4.320 -0.001 0.000 0.275 111 K C -0.945 175.626 176.600 -0.050 0.000 0.993 111 K CA 0.549 56.822 56.287 -0.025 0.000 0.787 111 K CB -1.866 30.619 32.500 -0.025 0.000 1.431 111 K HN 0.536 nan 8.250 nan 0.000 0.451 112 V N 0.950 120.846 119.914 -0.031 0.000 2.841 112 V HA 0.111 4.231 4.120 -0.001 0.000 0.258 112 V C -1.019 175.124 176.094 0.082 0.000 0.973 112 V CA -0.626 61.636 62.300 -0.062 0.000 0.921 112 V CB 1.367 33.074 31.823 -0.194 0.000 1.053 112 V HN 0.333 nan 8.190 nan 0.000 0.498 113 E N 7.263 127.577 120.200 0.189 0.000 2.227 113 E HA 0.503 4.852 4.350 -0.001 0.000 0.282 113 E C -2.497 174.353 176.600 0.417 0.000 1.015 113 E CA -1.645 54.895 56.400 0.233 0.000 0.823 113 E CB 2.268 32.050 29.700 0.137 0.000 1.081 113 E HN 0.551 nan 8.360 nan 0.000 0.396 114 P HA 0.258 nan 4.420 nan 0.000 0.279 114 P C 0.156 177.558 177.300 0.170 0.000 1.252 114 P CA -0.432 62.769 63.100 0.167 0.000 0.811 114 P CB 0.922 32.669 31.700 0.078 0.000 1.035 115 I N 2.963 123.580 120.570 0.078 0.000 2.662 115 I HA 0.052 4.222 4.170 -0.001 0.000 0.285 115 I C -1.437 174.673 176.117 -0.012 0.000 1.161 115 I CA -1.311 60.013 61.300 0.041 0.000 1.415 115 I CB -0.037 37.982 38.000 0.031 0.000 1.385 115 I HN 0.237 nan 8.210 nan 0.000 0.552 116 P HA 0.013 nan 4.420 nan 0.000 0.276 116 P C -0.742 176.369 177.300 -0.315 0.000 1.244 116 P CA -0.204 62.679 63.100 -0.362 0.000 0.801 116 P CB 0.340 31.754 31.700 -0.478 0.000 1.006 117 W N 0.028 121.357 121.300 0.049 0.000 5.271 117 W HA -0.282 4.377 4.660 -0.001 0.000 0.364 117 W C 0.541 177.069 176.519 0.015 0.000 1.342 117 W CA 0.778 58.134 57.345 0.019 0.000 0.899 117 W CB -3.396 26.068 29.460 0.006 0.000 2.450 117 W HN 0.549 nan 8.180 nan 0.000 1.508 118 N N -3.000 115.751 118.700 0.085 0.000 2.955 118 N HA -0.272 4.468 4.740 -0.001 0.000 0.230 118 N C 0.359 175.917 175.510 0.081 0.000 0.891 118 N CA 1.887 54.981 53.050 0.074 0.000 1.002 118 N CB -1.064 37.470 38.487 0.078 0.000 1.063 118 N HN 0.619 nan 8.380 nan 0.000 0.601 119 Q N 0.597 120.465 119.800 0.114 0.000 2.283 119 Q HA 0.353 4.692 4.340 -0.001 0.000 0.301 119 Q C 0.641 176.675 176.000 0.057 0.000 1.063 119 Q CA 0.765 56.622 55.803 0.090 0.000 0.952 119 Q CB 0.565 29.367 28.738 0.107 0.000 1.166 119 Q HN 0.466 nan 8.270 nan 0.000 0.381 120 A N 3.592 126.439 122.820 0.044 0.000 2.621 120 A HA 0.268 4.587 4.320 -0.001 0.000 0.267 120 A C -0.302 177.300 177.584 0.029 0.000 1.506 120 A CA -0.500 51.556 52.037 0.033 0.000 0.873 120 A CB 0.445 19.461 19.000 0.026 0.000 1.577 120 A HN 0.751 nan 8.150 nan 0.000 0.536 121 E N -0.809 119.404 120.200 0.022 0.000 2.283 121 E HA 0.464 4.813 4.350 -0.001 0.000 0.278 121 E C 0.290 176.899 176.600 0.015 0.000 1.027 121 E CA -0.073 56.338 56.400 0.018 0.000 0.843 121 E CB 1.335 31.043 29.700 0.013 0.000 1.062 121 E HN 0.715 nan 8.360 nan 0.000 0.401 122 G N 1.168 109.975 108.800 0.012 0.000 2.990 122 G HA2 0.136 4.096 3.960 -0.001 0.000 0.208 122 G HA3 0.136 4.096 3.960 -0.001 0.000 0.208 122 G C -0.148 174.753 174.900 0.001 0.000 1.334 122 G CA -0.409 44.695 45.100 0.006 0.000 1.024 122 G HN 0.649 nan 8.290 nan 0.000 0.574 123 D N -1.450 118.949 120.400 -0.002 0.000 2.363 123 D HA 0.077 4.717 4.640 -0.001 0.000 0.214 123 D C 0.613 176.907 176.300 -0.011 0.000 1.093 123 D CA -0.347 53.650 54.000 -0.005 0.000 0.837 123 D CB 0.179 40.978 40.800 -0.002 0.000 0.948 123 D HN 0.141 nan 8.370 nan 0.000 0.507 124 L N 2.637 123.852 121.223 -0.014 0.000 2.312 124 L HA 0.267 4.606 4.340 -0.001 0.000 0.287 124 L C 0.252 177.100 176.870 -0.037 0.000 1.091 124 L CA -0.091 54.735 54.840 -0.023 0.000 0.846 124 L CB 0.348 42.392 42.059 -0.024 0.000 1.219 124 L HN 0.179 nan 8.230 nan 0.000 0.439 125 T N 1.834 116.363 114.554 -0.042 0.000 2.788 125 T HA 0.323 4.673 4.350 -0.001 0.000 0.280 125 T C -1.749 172.885 174.700 -0.110 0.000 0.984 125 T CA -1.527 60.532 62.100 -0.068 0.000 0.972 125 T CB 1.067 69.905 68.868 -0.049 0.000 1.039 125 T HN 0.342 nan 8.240 nan 0.000 0.530 126 P HA -0.091 nan 4.420 nan 0.000 0.216 126 P C 1.306 178.524 177.300 -0.135 0.000 1.150 126 P CA 0.917 63.845 63.100 -0.287 0.000 0.837 126 P CB -0.020 31.315 31.700 -0.609 0.000 0.786 127 D N 0.069 120.431 120.400 -0.063 0.000 2.097 127 D HA -0.184 4.456 4.640 -0.001 0.000 0.195 127 D C 1.789 178.133 176.300 0.074 0.000 0.989 127 D CA 1.228 55.259 54.000 0.052 0.000 0.827 127 D CB -0.039 40.804 40.800 0.071 0.000 0.966 127 D HN 0.357 nan 8.370 nan 0.000 0.456 128 E N 0.151 120.366 120.200 0.025 0.000 2.481 128 E HA -0.043 4.307 4.350 -0.001 0.000 0.195 128 E C 2.087 178.665 176.600 -0.038 0.000 1.047 128 E CA 0.158 56.564 56.400 0.011 0.000 0.867 128 E CB 0.139 29.850 29.700 0.017 0.000 0.858 128 E HN 0.045 nan 8.360 nan 0.000 0.513 129 V N 1.608 121.495 119.914 -0.045 0.000 2.261 129 V HA -0.172 3.947 4.120 -0.001 0.000 0.246 129 V C 1.460 177.525 176.094 -0.047 0.000 1.047 129 V CA 1.249 63.520 62.300 -0.047 0.000 1.015 129 V CB -0.218 31.589 31.823 -0.026 0.000 0.642 129 V HN 0.192 nan 8.190 nan 0.000 0.446 130 V N 1.275 121.177 119.914 -0.020 0.000 2.901 130 V HA 0.232 4.351 4.120 -0.001 0.000 0.307 130 V C 1.359 177.222 176.094 -0.385 0.000 1.084 130 V CA 0.977 63.187 62.300 -0.150 0.000 1.184 130 V CB 0.524 32.205 31.823 -0.237 0.000 0.941 130 V HN 0.910 nan 8.190 nan 0.000 0.493 131 S N 1.565 116.991 115.700 -0.457 0.000 1.620 131 S HA -0.283 4.187 4.470 -0.001 0.000 0.239 131 S C 0.921 175.453 174.600 -0.112 0.000 0.823 131 S CA 1.487 59.509 58.200 -0.296 0.000 1.359 131 S CB -1.623 61.449 63.200 -0.214 0.000 1.678 131 S HN 0.530 nan 8.310 nan 0.000 0.521 132 L N 1.722 122.887 121.223 -0.097 0.000 1.973 132 L HA 0.047 4.387 4.340 -0.001 0.000 0.208 132 L C 2.794 179.623 176.870 -0.068 0.000 1.073 132 L CA 1.962 56.763 54.840 -0.064 0.000 0.746 132 L CB -0.719 41.302 42.059 -0.063 0.000 0.891 132 L HN 0.441 nan 8.230 nan 0.000 0.433 133 V N 1.415 121.257 119.914 -0.121 0.000 2.250 133 V HA -0.369 3.750 4.120 -0.001 0.000 0.253 133 V C 2.290 178.350 176.094 -0.056 0.000 1.065 133 V CA 2.452 64.664 62.300 -0.148 0.000 1.039 133 V CB -1.122 30.481 31.823 -0.366 0.000 0.647 133 V HN 0.759 nan 8.190 nan 0.000 0.446 134 N N 0.053 118.716 118.700 -0.060 0.000 2.354 134 N HA -0.166 4.573 4.740 -0.001 0.000 0.179 134 N C 1.672 177.196 175.510 0.023 0.000 1.021 134 N CA 1.463 54.505 53.050 -0.012 0.000 0.887 134 N CB -0.554 37.916 38.487 -0.028 0.000 0.974 134 N HN 0.600 nan 8.380 nan 0.000 0.437 135 Q N 0.202 120.008 119.800 0.010 0.000 2.045 135 Q HA -0.089 4.251 4.340 -0.001 0.000 0.206 135 Q C 2.209 178.268 176.000 0.098 0.000 0.991 135 Q CA 1.925 57.756 55.803 0.046 0.000 0.851 135 Q CB -0.746 28.010 28.738 0.030 0.000 0.911 135 Q HN 0.619 nan 8.270 nan 0.000 0.418 136 G N 0.938 109.801 108.800 0.105 0.000 2.513 136 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.219 136 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.219 136 G C 1.363 176.409 174.900 0.243 0.000 1.160 136 G CA 1.103 46.331 45.100 0.213 0.000 0.767 136 G HN 0.220 nan 8.290 nan 0.000 0.571 137 L N -0.257 121.056 121.223 0.149 0.000 2.131 137 L HA -0.091 4.248 4.340 -0.001 0.000 0.210 137 L C 3.100 180.053 176.870 0.138 0.000 1.092 137 L CA 1.166 56.094 54.840 0.146 0.000 0.759 137 L CB -0.404 41.732 42.059 0.128 0.000 0.903 137 L HN 0.273 nan 8.230 nan 0.000 0.435 138 Q N 0.009 119.885 119.800 0.127 0.000 2.049 138 Q HA -0.183 4.156 4.340 -0.001 0.000 0.198 138 Q C 2.085 178.157 176.000 0.119 0.000 0.971 138 Q CA 1.584 57.453 55.803 0.110 0.000 0.833 138 Q CB -0.075 28.716 28.738 0.088 0.000 0.896 138 Q HN 0.594 nan 8.270 nan 0.000 0.434 139 E N 0.000 120.299 120.200 0.165 0.000 2.427 139 E HA -0.066 4.284 4.350 -0.001 0.000 0.196 139 E C 1.773 178.556 176.600 0.304 0.000 1.028 139 E CA 0.923 57.442 56.400 0.198 0.000 0.864 139 E CB -0.097 29.705 29.700 0.171 0.000 0.813 139 E HN 0.327 nan 8.360 nan 0.000 0.514 140 G N 2.116 111.075 108.800 0.265 0.000 2.404 140 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.215 140 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.215 140 G C 1.444 176.419 174.900 0.125 0.000 1.174 140 G CA 0.746 45.846 45.100 0.001 0.000 0.780 140 G HN 0.401 nan 8.290 nan 0.000 0.537 141 E N 0.331 120.592 120.200 0.103 0.000 2.049 141 E HA -0.201 4.149 4.350 -0.001 0.000 0.198 141 E C 2.641 179.262 176.600 0.034 0.000 1.007 141 E CA 1.072 57.522 56.400 0.084 0.000 0.809 141 E CB -0.110 29.641 29.700 0.085 0.000 0.749 141 E HN 0.377 nan 8.360 nan 0.000 0.450 142 R N 0.155 120.664 120.500 0.015 0.000 2.073 142 R HA -0.122 4.218 4.340 -0.001 0.000 0.234 142 R C 2.045 178.273 176.300 -0.119 0.000 1.134 142 R CA 1.585 57.669 56.100 -0.026 0.000 0.952 142 R CB -0.229 30.071 30.300 -0.000 0.000 0.850 142 R HN 0.248 nan 8.270 nan 0.000 0.433 143 D N -0.291 119.969 120.400 -0.234 0.000 2.219 143 D HA -0.116 4.523 4.640 -0.001 0.000 0.205 143 D C 1.104 176.953 176.300 -0.751 0.000 0.970 143 D CA 1.213 54.896 54.000 -0.529 0.000 0.851 143 D CB 0.004 40.393 40.800 -0.686 0.000 0.943 143 D HN 0.238 nan 8.370 nan 0.000 0.488 144 F N -1.022 118.902 119.950 -0.043 0.000 2.682 144 F HA 0.309 4.836 4.527 -0.000 0.000 0.308 144 F C 1.672 177.437 175.800 -0.058 0.000 1.093 144 F CA -0.102 57.855 58.000 -0.071 0.000 1.244 144 F CB 0.537 39.455 39.000 -0.137 0.000 1.052 144 F HN -0.076 nan 8.300 nan 0.000 0.573 145 G N 1.649 110.487 108.800 0.065 0.000 2.249 145 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.273 145 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.273 145 G C -0.307 174.625 174.900 0.054 0.000 1.036 145 G CA 0.211 45.340 45.100 0.048 0.000 0.824 145 G HN 0.188 nan 8.290 nan 0.000 0.504 146 V N 0.222 120.177 119.914 0.068 0.000 2.384 146 V HA 0.373 4.493 4.120 -0.001 0.000 0.287 146 V C 0.716 176.853 176.094 0.072 0.000 1.020 146 V CA -0.973 61.354 62.300 0.045 0.000 0.850 146 V CB 1.796 33.612 31.823 -0.011 0.000 0.987 146 V HN 0.350 nan 8.190 nan 0.000 0.436 147 K N 4.481 124.952 120.400 0.119 0.000 2.336 147 K HA 0.361 4.681 4.320 -0.001 0.000 0.290 147 K C -0.437 176.257 176.600 0.157 0.000 1.067 147 K CA -0.254 56.149 56.287 0.193 0.000 0.962 147 K CB 0.550 33.223 32.500 0.288 0.000 1.008 147 K HN 0.653 nan 8.250 nan 0.000 0.467 148 V N 2.780 122.760 119.914 0.110 0.000 2.435 148 V HA 0.617 4.737 4.120 -0.001 0.000 0.290 148 V C -0.197 175.959 176.094 0.104 0.000 1.030 148 V CA -1.009 61.325 62.300 0.057 0.000 0.881 148 V CB 1.420 33.312 31.823 0.116 0.000 0.983 148 V HN 0.617 nan 8.190 nan 0.000 0.445 149 R N 2.606 123.133 120.500 0.045 0.000 2.912 149 R HA 0.811 5.150 4.340 -0.001 0.000 0.262 149 R C -0.451 175.902 176.300 0.088 0.000 1.057 149 R CA -0.436 55.734 56.100 0.116 0.000 0.981 149 R CB 2.226 32.652 30.300 0.210 0.000 1.201 149 R HN 1.030 nan 8.270 nan 0.000 0.484 150 S N -0.106 115.659 115.700 0.109 0.000 2.548 150 S HA 0.660 5.130 4.470 -0.001 0.000 0.286 150 S C -0.197 174.441 174.600 0.064 0.000 1.098 150 S CA -0.834 57.420 58.200 0.090 0.000 0.930 150 S CB 1.337 64.621 63.200 0.139 0.000 1.070 150 S HN 0.439 nan 8.310 nan 0.000 0.480 151 I N 2.616 123.198 120.570 0.019 0.000 2.377 151 I HA 0.349 4.518 4.170 -0.001 0.000 0.293 151 I C -0.900 175.124 176.117 -0.155 0.000 0.987 151 I CA -1.080 60.213 61.300 -0.013 0.000 1.185 151 I CB 1.453 39.472 38.000 0.031 0.000 1.341 151 I HN 0.400 nan 8.210 nan 0.000 0.455 152 L N 5.346 126.471 121.223 -0.164 0.000 2.307 152 L HA 0.373 4.713 4.340 -0.001 0.000 0.282 152 L C -0.418 176.390 176.870 -0.104 0.000 1.051 152 L CA -0.591 54.093 54.840 -0.260 0.000 0.804 152 L CB 1.044 42.958 42.059 -0.243 0.000 1.197 152 L HN 0.648 nan 8.230 nan 0.000 0.431 153 C N 1.852 121.107 119.300 -0.075 0.000 2.255 153 C HA 0.449 4.909 4.460 -0.001 0.000 0.326 153 C C 0.839 175.897 174.990 0.114 0.000 1.258 153 C CA -1.208 57.843 59.018 0.055 0.000 1.676 153 C CB 0.009 27.817 27.740 0.114 0.000 2.314 153 C HN 0.807 nan 8.230 nan 0.000 0.509 154 C N 4.847 124.217 119.300 0.116 0.000 2.665 154 C HA 0.211 4.671 4.460 -0.001 0.000 0.416 154 C C 0.593 175.635 174.990 0.088 0.000 1.305 154 C CA -0.129 58.972 59.018 0.137 0.000 1.903 154 C CB -0.545 27.284 27.740 0.148 0.000 2.704 154 C HN 0.738 nan 8.230 nan 0.000 0.629 155 M N 2.922 122.568 119.600 0.076 0.000 2.205 155 M HA 0.283 4.762 4.480 -0.001 0.000 0.344 155 M C 1.321 177.575 176.300 -0.077 0.000 1.085 155 M CA -0.219 55.062 55.300 -0.032 0.000 1.001 155 M CB 1.238 33.758 32.600 -0.134 0.000 1.626 155 M HN 0.728 nan 8.290 nan 0.000 0.442 156 R N 1.582 122.060 120.500 -0.038 0.000 2.119 156 R HA -0.192 4.147 4.340 -0.001 0.000 0.246 156 R C 1.553 177.999 176.300 0.244 0.000 1.146 156 R CA 1.800 57.933 56.100 0.056 0.000 0.962 156 R CB -0.525 29.791 30.300 0.027 0.000 0.863 156 R HN 0.746 nan 8.270 nan 0.000 0.442 157 H N -0.822 118.285 119.070 0.061 0.000 2.547 157 H HA 0.079 4.635 4.556 -0.001 0.000 0.266 157 H C 0.047 175.280 175.328 -0.158 0.000 0.988 157 H CA 0.349 56.402 56.048 0.009 0.000 1.147 157 H CB 0.236 29.954 29.762 -0.075 0.000 1.365 157 H HN 0.023 nan 8.280 nan 0.000 0.589 158 Q N 1.016 120.432 119.800 -0.640 0.000 3.230 158 Q HA 0.291 4.630 4.340 -0.001 0.000 0.303 158 Q C -2.255 173.414 176.000 -0.552 0.000 0.884 158 Q CA -1.927 53.358 55.803 -0.863 0.000 0.859 158 Q CB 1.459 29.152 28.738 -1.742 0.000 1.432 158 Q HN 0.116 nan 8.270 nan 0.000 0.403 159 P HA -0.151 nan 4.420 nan 0.000 0.220 159 P C 0.891 178.032 177.300 -0.264 0.000 1.148 159 P CA 1.281 64.097 63.100 -0.473 0.000 0.803 159 P CB 0.280 31.632 31.700 -0.580 0.000 0.782 160 S N -1.245 114.286 115.700 -0.281 0.000 2.380 160 S HA -0.218 4.251 4.470 -0.001 0.000 0.229 160 S C 1.525 176.175 174.600 0.083 0.000 1.043 160 S CA 1.197 59.330 58.200 -0.112 0.000 1.038 160 S CB -1.740 61.397 63.200 -0.106 0.000 0.872 160 S HN 0.176 nan 8.310 nan 0.000 0.456 161 W N 2.349 123.523 121.300 -0.210 0.000 2.611 161 W HA 0.249 4.909 4.660 -0.001 0.000 0.251 161 W C 2.500 178.931 176.519 -0.147 0.000 1.265 161 W CA -0.290 56.864 57.345 -0.318 0.000 1.295 161 W CB -1.604 27.422 29.460 -0.723 0.000 1.129 161 W HN 0.337 nan 8.180 nan 0.000 0.630 162 S N 0.256 116.039 115.700 0.139 0.000 2.371 162 S HA -0.179 4.291 4.470 -0.001 0.000 0.224 162 S C 2.153 176.819 174.600 0.109 0.000 1.029 162 S CA 1.706 59.997 58.200 0.152 0.000 0.978 162 S CB -0.712 62.611 63.200 0.206 0.000 0.833 162 S HN 0.341 nan 8.310 nan 0.000 0.466 163 S N 2.903 118.652 115.700 0.082 0.000 2.370 163 S HA -0.236 4.233 4.470 -0.001 0.000 0.226 163 S C 1.778 176.423 174.600 0.074 0.000 1.033 163 S CA 1.487 59.723 58.200 0.060 0.000 1.011 163 S CB -0.724 62.501 63.200 0.043 0.000 0.852 163 S HN 0.786 nan 8.310 nan 0.000 0.457 164 E N 1.227 121.496 120.200 0.115 0.000 2.338 164 E HA -0.043 4.306 4.350 -0.001 0.000 0.197 164 E C 1.798 178.483 176.600 0.141 0.000 1.007 164 E CA 1.000 57.478 56.400 0.130 0.000 0.849 164 E CB -0.628 29.165 29.700 0.155 0.000 0.774 164 E HN 0.482 nan 8.360 nan 0.000 0.506 165 V N 1.736 121.750 119.914 0.166 0.000 2.237 165 V HA -0.284 3.836 4.120 -0.001 0.000 0.245 165 V C 2.522 178.631 176.094 0.026 0.000 1.046 165 V CA 1.769 64.135 62.300 0.110 0.000 1.007 165 V CB -0.675 31.216 31.823 0.113 0.000 0.638 165 V HN 0.270 nan 8.190 nan 0.000 0.445 166 V N -0.193 119.715 119.914 -0.010 0.000 2.439 166 V HA -0.292 3.828 4.120 -0.001 0.000 0.253 166 V C 2.469 178.545 176.094 -0.030 0.000 1.074 166 V CA 2.309 64.577 62.300 -0.053 0.000 1.076 166 V CB -0.896 30.888 31.823 -0.065 0.000 0.664 166 V HN 0.524 nan 8.190 nan 0.000 0.461 167 E N 0.168 120.367 120.200 -0.002 0.000 2.060 167 E HA -0.046 4.304 4.350 -0.001 0.000 0.189 167 E C 1.943 178.541 176.600 -0.003 0.000 0.974 167 E CA 0.624 57.020 56.400 -0.006 0.000 0.808 167 E CB -0.364 29.341 29.700 0.009 0.000 0.768 167 E HN 0.343 nan 8.360 nan 0.000 0.453 168 L N 0.446 121.689 121.223 0.033 0.000 2.079 168 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 168 L C 2.404 179.339 176.870 0.109 0.000 1.081 168 L CA 1.286 56.182 54.840 0.094 0.000 0.752 168 L CB -1.372 40.760 42.059 0.120 0.000 0.896 168 L HN 0.305 nan 8.230 nan 0.000 0.433 169 C N -0.660 118.666 119.300 0.042 0.000 2.432 169 C HA -0.174 4.286 4.460 -0.001 0.000 0.277 169 C C 2.681 177.679 174.990 0.014 0.000 1.249 169 C CA 0.414 59.448 59.018 0.026 0.000 1.725 169 C CB -0.750 26.974 27.740 -0.028 0.000 2.028 169 C HN 0.483 nan 8.230 nan 0.000 0.477 170 K N 1.064 121.451 120.400 -0.020 0.000 2.074 170 K HA -0.233 4.087 4.320 -0.001 0.000 0.209 170 K C 2.137 178.705 176.600 -0.052 0.000 1.048 170 K CA 1.640 57.905 56.287 -0.036 0.000 0.926 170 K CB -0.204 32.267 32.500 -0.048 0.000 0.713 170 K HN 0.516 nan 8.250 nan 0.000 0.444 171 K N 0.270 120.618 120.400 -0.086 0.000 1.973 171 K HA -0.128 4.191 4.320 -0.001 0.000 0.210 171 K C 1.054 177.499 176.600 -0.258 0.000 1.045 171 K CA 1.382 57.535 56.287 -0.223 0.000 0.937 171 K CB -0.054 32.235 32.500 -0.351 0.000 0.721 171 K HN 0.082 nan 8.250 nan 0.000 0.438 172 Y N 1.895 122.196 120.300 0.002 0.000 2.506 172 Y HA 0.153 4.703 4.550 -0.001 0.000 0.333 172 Y C 0.693 176.606 175.900 0.021 0.000 1.177 172 Y CA -0.195 57.914 58.100 0.016 0.000 1.292 172 Y CB -0.521 37.954 38.460 0.024 0.000 1.124 172 Y HN 0.073 nan 8.280 nan 0.000 0.507 173 R N 1.018 121.589 120.500 0.120 0.000 2.919 173 R HA -0.115 4.224 4.340 -0.001 0.000 0.271 173 R C 1.048 177.410 176.300 0.103 0.000 0.995 173 R CA 1.193 57.344 56.100 0.087 0.000 1.158 173 R CB 0.412 30.733 30.300 0.035 0.000 1.071 173 R HN 0.636 nan 8.270 nan 0.000 0.476 174 E N -1.160 119.097 120.200 0.095 0.000 4.217 174 E HA -0.433 3.916 4.350 -0.001 0.000 0.199 174 E C -0.061 176.606 176.600 0.112 0.000 1.296 174 E CA 1.787 58.245 56.400 0.098 0.000 2.222 174 E CB -1.066 28.679 29.700 0.076 0.000 1.890 174 E HN 0.631 nan 8.360 nan 0.000 0.299 175 Q N 2.616 122.488 119.800 0.120 0.000 2.780 175 Q HA 0.055 4.395 4.340 -0.001 0.000 0.234 175 Q C 0.061 176.153 176.000 0.153 0.000 1.355 175 Q CA 1.295 57.179 55.803 0.135 0.000 0.919 175 Q CB -0.427 28.397 28.738 0.143 0.000 1.645 175 Q HN 0.589 nan 8.270 nan 0.000 0.568 176 T N -1.340 113.282 114.554 0.114 0.000 3.174 176 T HA 0.189 4.539 4.350 -0.001 0.000 0.269 176 T C 0.437 175.209 174.700 0.120 0.000 1.017 176 T CA -0.109 62.060 62.100 0.115 0.000 0.899 176 T CB 0.257 69.189 68.868 0.106 0.000 1.077 176 T HN 0.209 nan 8.240 nan 0.000 0.552 177 V N 1.356 121.344 119.914 0.123 0.000 2.465 177 V HA 0.678 4.798 4.120 -0.001 0.000 0.279 177 V C 0.886 177.043 176.094 0.104 0.000 1.045 177 V CA -0.244 62.119 62.300 0.104 0.000 0.938 177 V CB 1.329 33.199 31.823 0.077 0.000 0.986 177 V HN 0.409 nan 8.190 nan 0.000 0.467 178 V N 2.773 122.757 119.914 0.116 0.000 3.502 178 V HA 0.875 4.994 4.120 -0.001 0.000 0.288 178 V C 0.501 176.632 176.094 0.061 0.000 1.461 178 V CA 0.652 63.028 62.300 0.127 0.000 1.029 178 V CB -0.242 31.697 31.823 0.193 0.000 0.843 178 V HN 1.606 nan 8.190 nan 0.000 0.438 179 A N 0.042 122.882 122.820 0.033 0.000 2.593 179 A HA 0.815 5.135 4.320 -0.001 0.000 0.290 179 A C -1.385 176.167 177.584 -0.054 0.000 1.126 179 A CA -0.587 51.410 52.037 -0.067 0.000 0.695 179 A CB 1.853 20.822 19.000 -0.052 0.000 1.290 179 A HN 0.323 nan 8.150 nan 0.000 0.414 180 I N 0.656 121.164 120.570 -0.103 0.000 2.437 180 I HA 0.515 4.685 4.170 -0.001 0.000 0.298 180 I C -1.230 174.911 176.117 0.040 0.000 0.984 180 I CA -0.206 61.030 61.300 -0.108 0.000 1.214 180 I CB 1.513 39.310 38.000 -0.337 0.000 1.365 180 I HN 0.803 nan 8.210 nan 0.000 0.469 181 D N 5.369 125.816 120.400 0.079 0.000 2.477 181 D HA 0.484 5.123 4.640 -0.001 0.000 0.234 181 D C -1.592 174.853 176.300 0.242 0.000 1.048 181 D CA -0.417 53.705 54.000 0.203 0.000 0.959 181 D CB 2.060 42.953 40.800 0.154 0.000 1.408 181 D HN 0.305 nan 8.370 nan 0.000 0.496 182 L N 1.997 123.382 121.223 0.271 0.000 2.316 182 L HA 0.822 5.161 4.340 -0.001 0.000 0.280 182 L C -1.152 175.770 176.870 0.087 0.000 1.006 182 L CA -0.347 54.566 54.840 0.121 0.000 0.836 182 L CB 0.611 42.678 42.059 0.012 0.000 1.221 182 L HN 0.495 nan 8.230 nan 0.000 0.418 183 A N 2.869 125.673 122.820 -0.027 0.000 2.430 183 A HA 1.041 5.361 4.320 -0.001 0.000 0.300 183 A C 0.111 177.624 177.584 -0.119 0.000 1.124 183 A CA 0.094 51.996 52.037 -0.226 0.000 0.766 183 A CB 1.497 20.433 19.000 -0.107 0.000 1.328 183 A HN 1.405 nan 8.150 nan 0.000 0.424 184 G N -0.072 108.639 108.800 -0.148 0.000 2.236 184 G HA2 0.320 4.280 3.960 -0.001 0.000 0.231 184 G HA3 0.320 4.280 3.960 -0.001 0.000 0.231 184 G C -1.446 173.429 174.900 -0.043 0.000 1.334 184 G CA 0.009 45.099 45.100 -0.016 0.000 1.137 184 G HN 1.186 nan 8.290 nan 0.000 0.482 185 D N 1.290 121.690 120.400 -0.001 0.000 2.347 185 D HA 0.371 5.010 4.640 -0.001 0.000 0.235 185 D C 1.502 177.784 176.300 -0.030 0.000 1.149 185 D CA 0.130 54.117 54.000 -0.020 0.000 0.850 185 D CB 0.833 41.631 40.800 -0.002 0.000 1.061 185 D HN 0.609 nan 8.370 nan 0.000 0.487 186 E N 1.661 121.833 120.200 -0.046 0.000 2.520 186 E HA -0.100 4.250 4.350 -0.001 0.000 0.201 186 E C 0.400 176.956 176.600 -0.074 0.000 1.122 186 E CA 0.388 56.752 56.400 -0.061 0.000 0.896 186 E CB -0.039 29.633 29.700 -0.047 0.000 0.891 186 E HN 0.272 nan 8.360 nan 0.000 0.533 187 T N 0.829 115.349 114.554 -0.057 0.000 2.990 187 T HA 0.140 4.489 4.350 -0.001 0.000 0.249 187 T C 0.737 175.417 174.700 -0.033 0.000 1.039 187 T CA -0.491 61.579 62.100 -0.050 0.000 1.036 187 T CB -0.007 68.834 68.868 -0.046 0.000 0.994 187 T HN 0.396 nan 8.240 nan 0.000 0.489 188 I N 3.121 123.679 120.570 -0.020 0.000 2.818 188 I HA 0.082 4.252 4.170 -0.001 0.000 0.285 188 I C 0.440 176.536 176.117 -0.036 0.000 1.160 188 I CA -0.201 61.106 61.300 0.011 0.000 1.370 188 I CB 0.099 38.147 38.000 0.080 0.000 1.440 188 I HN 0.152 nan 8.210 nan 0.000 0.555 189 E N 6.256 126.452 120.200 -0.006 0.000 2.765 189 E HA -0.060 4.289 4.350 -0.001 0.000 0.256 189 E C 1.282 177.840 176.600 -0.071 0.000 0.935 189 E CA 1.132 57.517 56.400 -0.024 0.000 0.954 189 E CB 0.163 29.873 29.700 0.017 0.000 0.908 189 E HN 1.044 nan 8.360 nan 0.000 0.500 190 G N 2.979 111.698 108.800 -0.135 0.000 2.168 190 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.263 190 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.263 190 G C 0.894 175.399 174.900 -0.659 0.000 0.977 190 G CA 0.951 45.921 45.100 -0.215 0.000 0.659 190 G HN 0.728 nan 8.290 nan 0.000 0.533 191 S N -0.049 115.188 115.700 -0.773 0.000 2.402 191 S HA -0.049 4.420 4.470 -0.001 0.000 0.229 191 S C 2.308 176.535 174.600 -0.622 0.000 1.021 191 S CA 1.819 59.302 58.200 -1.194 0.000 0.974 191 S CB -0.421 62.435 63.200 -0.574 0.000 0.800 191 S HN 0.843 nan 8.310 nan 0.000 0.484 192 S N 1.753 117.244 115.700 -0.349 0.000 2.442 192 S HA 0.127 4.596 4.470 -0.001 0.000 0.236 192 S C 1.270 175.802 174.600 -0.114 0.000 1.007 192 S CA 0.664 58.739 58.200 -0.207 0.000 0.965 192 S CB -0.295 62.799 63.200 -0.176 0.000 0.773 192 S HN 0.289 nan 8.310 nan 0.000 0.504 193 L N 0.383 121.518 121.223 -0.147 0.000 2.616 193 L HA 0.401 4.741 4.340 -0.001 0.000 0.229 193 L C -0.363 176.568 176.870 0.102 0.000 1.110 193 L CA -0.246 54.576 54.840 -0.030 0.000 0.884 193 L CB -1.067 40.968 42.059 -0.040 0.000 1.115 193 L HN 0.154 nan 8.230 nan 0.000 0.481 194 F N 2.071 122.047 119.950 0.043 0.000 2.593 194 F HA 0.070 4.597 4.527 -0.001 0.000 0.393 194 F C -0.772 174.991 175.800 -0.062 0.000 1.037 194 F CA -2.143 55.834 58.000 -0.037 0.000 1.195 194 F CB -0.498 38.417 39.000 -0.142 0.000 1.034 194 F HN 0.032 nan 8.300 nan 0.000 0.552 195 P HA -0.155 nan 4.420 nan 0.000 0.218 195 P C 1.666 178.985 177.300 0.032 0.000 1.146 195 P CA 1.771 64.907 63.100 0.060 0.000 0.813 195 P CB 0.092 31.805 31.700 0.021 0.000 0.778 196 G N -0.691 108.085 108.800 -0.041 0.000 2.404 196 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.214 196 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.214 196 G C 1.186 176.112 174.900 0.042 0.000 1.189 196 G CA 0.781 45.846 45.100 -0.059 0.000 0.789 196 G HN 0.320 nan 8.290 nan 0.000 0.533 197 H N -0.192 118.965 119.070 0.145 0.000 2.289 197 H HA -0.143 4.412 4.556 -0.001 0.000 0.294 197 H C 2.769 178.230 175.328 0.221 0.000 1.095 197 H CA 1.620 57.781 56.048 0.189 0.000 1.256 197 H CB -0.240 29.608 29.762 0.144 0.000 1.359 197 H HN 0.264 nan 8.280 nan 0.000 0.487 198 V N 0.378 120.447 119.914 0.259 0.000 2.358 198 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 198 V C 2.162 178.357 176.094 0.169 0.000 1.047 198 V CA 1.906 64.320 62.300 0.190 0.000 1.035 198 V CB -0.296 31.591 31.823 0.105 0.000 0.658 198 V HN 0.264 nan 8.190 nan 0.000 0.452 199 Q N 0.652 120.524 119.800 0.120 0.000 2.170 199 Q HA -0.008 4.331 4.340 -0.001 0.000 0.203 199 Q C 2.275 178.327 176.000 0.087 0.000 0.976 199 Q CA 2.215 58.069 55.803 0.086 0.000 0.858 199 Q CB -1.003 27.765 28.738 0.050 0.000 0.907 199 Q HN 0.817 nan 8.270 nan 0.000 0.433 200 A N -0.559 122.331 122.820 0.117 0.000 1.859 200 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 200 A C 1.900 179.484 177.584 -0.000 0.000 1.198 200 A CA 1.885 53.967 52.037 0.074 0.000 0.629 200 A CB -1.231 17.847 19.000 0.129 0.000 0.830 200 A HN 0.501 nan 8.150 nan 0.000 0.446 201 Y N -0.156 120.172 120.300 0.047 0.000 2.274 201 Y HA -0.086 4.464 4.550 -0.001 0.000 0.290 201 Y C 2.878 178.782 175.900 0.007 0.000 1.145 201 Y CA 0.898 59.011 58.100 0.022 0.000 1.203 201 Y CB -0.513 37.962 38.460 0.025 0.000 0.984 201 Y HN 0.356 nan 8.280 nan 0.000 0.533 202 A N -0.176 122.730 122.820 0.142 0.000 1.898 202 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 202 A C 2.085 179.680 177.584 0.018 0.000 1.181 202 A CA 1.750 53.829 52.037 0.070 0.000 0.620 202 A CB -0.641 18.395 19.000 0.061 0.000 0.819 202 A HN 0.389 nan 8.150 nan 0.000 0.442 203 E N 0.287 120.489 120.200 0.003 0.000 2.118 203 E HA -0.135 4.215 4.350 -0.001 0.000 0.195 203 E C 1.993 178.559 176.600 -0.058 0.000 0.992 203 E CA 1.548 57.933 56.400 -0.025 0.000 0.804 203 E CB -0.417 29.268 29.700 -0.025 0.000 0.741 203 E HN 0.509 nan 8.360 nan 0.000 0.458 204 A N 0.249 123.015 122.820 -0.090 0.000 1.883 204 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 204 A C 2.512 180.032 177.584 -0.106 0.000 1.186 204 A CA 2.171 54.126 52.037 -0.136 0.000 0.624 204 A CB -1.214 17.637 19.000 -0.249 0.000 0.822 204 A HN 0.419 nan 8.150 nan 0.000 0.444 205 V N -0.965 118.917 119.914 -0.053 0.000 2.809 205 V HA -0.139 3.981 4.120 -0.001 0.000 0.256 205 V C 2.142 178.204 176.094 -0.052 0.000 1.080 205 V CA 2.713 64.982 62.300 -0.051 0.000 1.102 205 V CB -0.733 31.081 31.823 -0.016 0.000 0.705 205 V HN 0.542 nan 8.190 nan 0.000 0.475 206 K N 2.159 122.534 120.400 -0.041 0.000 2.097 206 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 206 K C 1.930 178.501 176.600 -0.048 0.000 1.050 206 K CA 1.937 58.202 56.287 -0.036 0.000 0.938 206 K CB -0.327 32.159 32.500 -0.024 0.000 0.718 206 K HN 0.764 nan 8.250 nan 0.000 0.442 207 S N -1.871 113.791 115.700 -0.063 0.000 2.578 207 S HA 0.282 4.752 4.470 -0.001 0.000 0.231 207 S C 0.946 175.489 174.600 -0.095 0.000 0.994 207 S CA -0.042 58.117 58.200 -0.069 0.000 0.956 207 S CB 0.721 63.884 63.200 -0.062 0.000 0.870 207 S HN 0.487 nan 8.310 nan 0.000 0.494 208 G N 0.846 109.571 108.800 -0.125 0.000 2.137 208 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.237 208 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.237 208 G C -0.097 174.643 174.900 -0.268 0.000 1.002 208 G CA -0.064 44.925 45.100 -0.185 0.000 0.702 208 G HN 0.747 nan 8.290 nan 0.000 0.515 209 V N 0.703 120.478 119.914 -0.231 0.000 2.546 209 V HA 0.445 4.565 4.120 -0.001 0.000 0.284 209 V C 1.051 176.932 176.094 -0.354 0.000 1.050 209 V CA -0.900 61.249 62.300 -0.251 0.000 0.981 209 V CB 0.962 32.681 31.823 -0.174 0.000 0.990 209 V HN 0.411 nan 8.190 nan 0.000 0.474 210 H N 3.247 122.094 119.070 -0.372 0.000 2.836 210 H HA 0.429 4.985 4.556 -0.001 0.000 0.368 210 H C 0.230 175.218 175.328 -0.567 0.000 1.164 210 H CA 0.475 56.112 56.048 -0.684 0.000 1.425 210 H CB 0.444 29.345 29.762 -1.434 0.000 1.414 210 H HN 0.547 nan 8.280 nan 0.000 0.614 211 R N 0.763 121.080 120.500 -0.305 0.000 2.621 211 R HA 0.458 4.797 4.340 -0.001 0.000 0.292 211 R C -1.019 175.454 176.300 0.288 0.000 0.969 211 R CA -0.770 55.347 56.100 0.029 0.000 0.887 211 R CB 2.241 32.660 30.300 0.197 0.000 1.180 211 R HN 0.536 nan 8.270 nan 0.000 0.450 212 T N 1.442 116.202 114.554 0.344 0.000 2.952 212 T HA 0.490 4.840 4.350 -0.001 0.000 0.305 212 T C -1.389 173.468 174.700 0.261 0.000 1.064 212 T CA -0.530 61.766 62.100 0.327 0.000 1.008 212 T CB 1.415 70.494 68.868 0.352 0.000 1.078 212 T HN 0.206 nan 8.240 nan 0.000 0.459 213 V N 5.428 125.441 119.914 0.165 0.000 2.604 213 V HA 0.447 4.567 4.120 -0.001 0.000 0.305 213 V C -0.064 176.122 176.094 0.153 0.000 1.043 213 V CA -0.945 61.437 62.300 0.137 0.000 0.888 213 V CB 1.781 33.590 31.823 -0.024 0.000 0.995 213 V HN 0.905 nan 8.190 nan 0.000 0.429 214 H N 3.825 122.956 119.070 0.102 0.000 3.017 214 H HA 0.508 5.064 4.556 -0.001 0.000 0.276 214 H C 0.144 175.521 175.328 0.082 0.000 1.062 214 H CA 0.403 56.545 56.048 0.158 0.000 1.486 214 H CB 0.903 30.794 29.762 0.216 0.000 1.507 214 H HN 0.782 nan 8.280 nan 0.000 0.508 215 A N 1.668 124.594 122.820 0.176 0.000 2.594 215 A HA 0.517 4.836 4.320 -0.001 0.000 0.295 215 A C 0.859 178.479 177.584 0.060 0.000 1.071 215 A CA -0.183 51.902 52.037 0.080 0.000 0.685 215 A CB 1.238 20.255 19.000 0.029 0.000 1.285 215 A HN 0.730 nan 8.150 nan 0.000 0.405 216 G N 0.246 109.059 108.800 0.022 0.000 2.166 216 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.260 216 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.260 216 G C 0.769 175.640 174.900 -0.049 0.000 0.986 216 G CA 1.339 46.460 45.100 0.036 0.000 0.683 216 G HN 1.112 nan 8.290 nan 0.000 0.527 217 E N -0.994 119.125 120.200 -0.135 0.000 2.016 217 E HA 0.100 4.450 4.350 -0.001 0.000 0.190 217 E C 2.204 178.691 176.600 -0.188 0.000 0.985 217 E CA 1.625 57.895 56.400 -0.216 0.000 0.802 217 E CB -0.015 29.466 29.700 -0.364 0.000 0.762 217 E HN 0.469 nan 8.360 nan 0.000 0.448 218 V N -0.468 119.274 119.914 -0.286 0.000 3.473 218 V HA 0.268 4.388 4.120 -0.001 0.000 0.253 218 V C 0.908 176.755 176.094 -0.412 0.000 1.340 218 V CA 0.511 62.625 62.300 -0.310 0.000 1.103 218 V CB 1.119 32.846 31.823 -0.160 0.000 0.881 218 V HN 0.325 nan 8.190 nan 0.000 0.451 219 G N 0.528 109.124 108.800 -0.340 0.000 2.588 219 G HA2 0.404 4.364 3.960 -0.001 0.000 0.281 219 G HA3 0.404 4.364 3.960 -0.001 0.000 0.281 219 G C 0.298 175.046 174.900 -0.254 0.000 1.236 219 G CA 0.548 45.503 45.100 -0.241 0.000 0.969 219 G HN 0.474 nan 8.290 nan 0.000 0.504 220 S N -0.998 114.664 115.700 -0.063 0.000 2.626 220 S HA 0.408 4.878 4.470 -0.001 0.000 0.257 220 S C 1.897 176.560 174.600 0.105 0.000 1.288 220 S CA 0.402 58.643 58.200 0.070 0.000 0.980 220 S CB 1.022 64.257 63.200 0.058 0.000 0.975 220 S HN 1.398 nan 8.310 nan 0.000 0.577 221 A N 0.658 123.562 122.820 0.140 0.000 2.084 221 A HA -0.150 4.169 4.320 -0.001 0.000 0.221 221 A C 2.014 179.641 177.584 0.071 0.000 1.161 221 A CA 1.956 54.063 52.037 0.116 0.000 0.653 221 A CB -1.529 17.536 19.000 0.109 0.000 0.802 221 A HN 0.944 nan 8.150 nan 0.000 0.457 222 N N -1.009 117.717 118.700 0.044 0.000 2.300 222 N HA -0.069 4.670 4.740 -0.001 0.000 0.179 222 N C 1.547 177.054 175.510 -0.005 0.000 1.016 222 N CA 0.909 53.969 53.050 0.017 0.000 0.876 222 N CB -0.070 38.421 38.487 0.006 0.000 0.979 222 N HN 0.224 nan 8.380 nan 0.000 0.432 223 V N 0.042 119.948 119.914 -0.012 0.000 2.490 223 V HA -0.152 3.968 4.120 -0.001 0.000 0.250 223 V C 1.733 177.814 176.094 -0.020 0.000 1.061 223 V CA 1.402 63.682 62.300 -0.034 0.000 1.064 223 V CB -0.207 31.586 31.823 -0.051 0.000 0.670 223 V HN 0.113 nan 8.190 nan 0.000 0.461 224 V N -0.006 119.918 119.914 0.017 0.000 2.244 224 V HA -0.227 3.893 4.120 -0.001 0.000 0.244 224 V C 2.617 178.715 176.094 0.007 0.000 1.042 224 V CA 2.363 64.679 62.300 0.027 0.000 1.006 224 V CB -1.005 30.869 31.823 0.084 0.000 0.641 224 V HN 0.477 nan 8.190 nan 0.000 0.446 225 K N 0.118 120.530 120.400 0.021 0.000 2.077 225 K HA -0.305 4.014 4.320 -0.001 0.000 0.213 225 K C 2.200 178.791 176.600 -0.016 0.000 1.051 225 K CA 2.349 58.642 56.287 0.010 0.000 0.929 225 K CB -0.362 32.151 32.500 0.021 0.000 0.715 225 K HN 0.572 nan 8.250 nan 0.000 0.451 226 E N -0.565 119.617 120.200 -0.031 0.000 2.147 226 E HA -0.225 4.125 4.350 -0.001 0.000 0.199 226 E C 1.792 178.339 176.600 -0.088 0.000 1.005 226 E CA 1.617 57.982 56.400 -0.058 0.000 0.810 226 E CB -0.090 29.565 29.700 -0.075 0.000 0.736 226 E HN 0.420 nan 8.360 nan 0.000 0.460 227 A N 0.007 122.774 122.820 -0.089 0.000 1.930 227 A HA -0.066 4.253 4.320 -0.001 0.000 0.215 227 A C 2.349 179.879 177.584 -0.091 0.000 1.176 227 A CA 0.876 52.839 52.037 -0.125 0.000 0.632 227 A CB -0.156 18.785 19.000 -0.099 0.000 0.819 227 A HN 0.125 nan 8.150 nan 0.000 0.445 228 V N 0.629 120.512 119.914 -0.052 0.000 2.255 228 V HA -0.151 3.969 4.120 -0.001 0.000 0.243 228 V C 1.773 177.856 176.094 -0.019 0.000 1.038 228 V CA 2.024 64.306 62.300 -0.029 0.000 1.008 228 V CB -0.819 30.993 31.823 -0.018 0.000 0.645 228 V HN 0.453 nan 8.190 nan 0.000 0.449 229 D N -0.381 120.008 120.400 -0.017 0.000 2.323 229 D HA -0.020 4.619 4.640 -0.001 0.000 0.209 229 D C 1.895 178.188 176.300 -0.011 0.000 0.973 229 D CA 1.260 55.255 54.000 -0.008 0.000 0.874 229 D CB 0.292 41.090 40.800 -0.003 0.000 0.930 229 D HN 0.474 nan 8.370 nan 0.000 0.521 230 T N -0.185 114.351 114.554 -0.030 0.000 3.138 230 T HA 0.178 4.528 4.350 -0.001 0.000 0.245 230 T C 1.929 176.605 174.700 -0.039 0.000 0.982 230 T CA -0.174 61.909 62.100 -0.029 0.000 1.134 230 T CB 0.246 69.091 68.868 -0.037 0.000 1.032 230 T HN -0.025 nan 8.240 nan 0.000 0.442 231 L N 1.061 122.216 121.223 -0.114 0.000 2.599 231 L HA 0.226 4.566 4.340 -0.001 0.000 0.230 231 L C 0.397 177.242 176.870 -0.042 0.000 1.141 231 L CA 0.214 54.937 54.840 -0.196 0.000 0.877 231 L CB -0.385 41.299 42.059 -0.626 0.000 1.009 231 L HN 0.117 nan 8.230 nan 0.000 0.447 232 K N 0.381 120.776 120.400 -0.010 0.000 3.035 232 K HA -0.149 4.171 4.320 -0.001 0.000 0.262 232 K C 0.337 176.984 176.600 0.077 0.000 1.024 232 K CA 1.013 57.324 56.287 0.041 0.000 0.748 232 K CB -2.532 30.004 32.500 0.060 0.000 1.247 232 K HN 0.561 nan 8.250 nan 0.000 0.482 233 T N -1.653 112.930 114.554 0.048 0.000 2.939 233 T HA 0.045 4.394 4.350 -0.001 0.000 0.319 233 T C 1.400 176.168 174.700 0.114 0.000 1.082 233 T CA 0.029 62.191 62.100 0.104 0.000 1.133 233 T CB 0.942 69.851 68.868 0.068 0.000 1.019 233 T HN 0.253 nan 8.240 nan 0.000 0.548 234 E N 1.239 121.556 120.200 0.194 0.000 2.318 234 E HA 0.078 4.428 4.350 -0.001 0.000 0.193 234 E C 0.840 177.567 176.600 0.211 0.000 0.998 234 E CA 0.400 56.939 56.400 0.231 0.000 0.859 234 E CB 0.344 30.262 29.700 0.364 0.000 0.812 234 E HN 0.580 nan 8.360 nan 0.000 0.492 235 R N -0.542 120.087 120.500 0.215 0.000 2.810 235 R HA 0.533 4.872 4.340 -0.001 0.000 0.266 235 R C -1.576 174.745 176.300 0.035 0.000 1.061 235 R CA -1.033 55.132 56.100 0.108 0.000 0.943 235 R CB 1.003 31.383 30.300 0.133 0.000 1.237 235 R HN -0.150 nan 8.270 nan 0.000 0.459 236 L N 0.728 121.922 121.223 -0.048 0.000 2.406 236 L HA 0.443 4.783 4.340 -0.001 0.000 0.270 236 L C -0.388 176.451 176.870 -0.052 0.000 0.982 236 L CA 0.031 54.817 54.840 -0.091 0.000 0.843 236 L CB 1.776 43.655 42.059 -0.299 0.000 1.225 236 L HN 0.835 nan 8.230 nan 0.000 0.412 237 G N 3.478 112.247 108.800 -0.051 0.000 2.334 237 G HA2 0.388 4.348 3.960 -0.001 0.000 0.261 237 G HA3 0.388 4.348 3.960 -0.001 0.000 0.261 237 G C 0.431 175.193 174.900 -0.231 0.000 1.257 237 G CA 0.570 45.554 45.100 -0.193 0.000 0.935 237 G HN 0.897 nan 8.290 nan 0.000 0.480 238 H N 2.232 121.208 119.070 -0.157 0.000 2.876 238 H HA -0.344 4.212 4.556 -0.001 0.000 0.089 238 H C 2.202 177.364 175.328 -0.277 0.000 0.604 238 H CA 2.174 57.915 56.048 -0.513 0.000 1.675 238 H CB -1.518 27.635 29.762 -1.015 0.000 1.917 238 H HN 1.967 nan 8.280 nan 0.000 0.923 239 G N 1.005 109.779 108.800 -0.043 0.000 2.168 239 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.257 239 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.257 239 G C 0.544 175.659 174.900 0.358 0.000 0.997 239 G CA 1.248 46.498 45.100 0.250 0.000 0.708 239 G HN 0.562 nan 8.290 nan 0.000 0.520 240 Y N -0.328 120.190 120.300 0.363 0.000 2.193 240 Y HA -0.121 4.429 4.550 -0.001 0.000 0.285 240 Y C 2.468 178.428 175.900 0.100 0.000 1.166 240 Y CA 1.325 59.523 58.100 0.163 0.000 1.181 240 Y CB -0.706 37.808 38.460 0.090 0.000 0.976 240 Y HN 0.634 nan 8.280 nan 0.000 0.520 241 H N -0.950 118.213 119.070 0.156 0.000 2.547 241 H HA -0.025 4.530 4.556 -0.001 0.000 0.266 241 H C 2.146 177.539 175.328 0.109 0.000 0.988 241 H CA 0.957 57.062 56.048 0.095 0.000 1.147 241 H CB 0.155 29.957 29.762 0.067 0.000 1.365 241 H HN 0.402 nan 8.280 nan 0.000 0.589 242 T N -0.093 114.634 114.554 0.288 0.000 2.915 242 T HA -0.107 4.243 4.350 -0.001 0.000 0.269 242 T C 2.012 176.815 174.700 0.171 0.000 1.071 242 T CA 0.301 62.571 62.100 0.283 0.000 1.132 242 T CB -0.274 68.856 68.868 0.438 0.000 0.878 242 T HN 0.083 nan 8.240 nan 0.000 0.479 243 L N 2.237 123.455 121.223 -0.009 0.000 2.263 243 L HA -0.032 4.307 4.340 -0.001 0.000 0.216 243 L C 2.469 179.231 176.870 -0.179 0.000 1.111 243 L CA 2.061 56.729 54.840 -0.287 0.000 0.773 243 L CB -0.699 41.118 42.059 -0.403 0.000 0.906 243 L HN 0.687 nan 8.230 nan 0.000 0.439 244 E N -1.953 118.189 120.200 -0.096 0.000 2.502 244 E HA -0.074 4.276 4.350 -0.001 0.000 0.194 244 E C 0.001 176.603 176.600 0.002 0.000 1.062 244 E CA 0.227 56.589 56.400 -0.063 0.000 0.867 244 E CB -0.030 29.631 29.700 -0.066 0.000 0.888 244 E HN 0.249 nan 8.360 nan 0.000 0.510 245 D N 1.032 121.458 120.400 0.044 0.000 2.421 245 D HA 0.034 4.673 4.640 -0.001 0.000 0.254 245 D C 0.641 177.014 176.300 0.122 0.000 1.238 245 D CA -0.330 53.716 54.000 0.077 0.000 0.919 245 D CB 1.550 42.406 40.800 0.094 0.000 1.152 245 D HN 0.071 nan 8.370 nan 0.000 0.552 246 T N -0.374 114.241 114.554 0.102 0.000 3.023 246 T HA -0.071 4.278 4.350 -0.001 0.000 0.266 246 T C 1.562 176.361 174.700 0.164 0.000 1.093 246 T CA 0.959 63.154 62.100 0.159 0.000 1.129 246 T CB -0.045 68.896 68.868 0.122 0.000 0.899 246 T HN 0.215 nan 8.240 nan 0.000 0.491 247 T N 2.214 116.835 114.554 0.112 0.000 2.812 247 T HA 0.079 4.428 4.350 -0.001 0.000 0.264 247 T C 1.721 176.483 174.700 0.104 0.000 1.042 247 T CA 1.017 63.172 62.100 0.091 0.000 1.140 247 T CB -0.433 68.472 68.868 0.062 0.000 0.870 247 T HN 0.233 nan 8.240 nan 0.000 0.445 248 L N 0.433 121.732 121.223 0.126 0.000 1.994 248 L HA -0.016 4.324 4.340 -0.001 0.000 0.208 248 L C 2.079 179.077 176.870 0.212 0.000 1.071 248 L CA 1.682 56.607 54.840 0.142 0.000 0.745 248 L CB -0.994 41.149 42.059 0.140 0.000 0.892 248 L HN 0.321 nan 8.230 nan 0.000 0.431 249 Y N 0.479 120.855 120.300 0.126 0.000 2.040 249 Y HA -0.402 4.148 4.550 -0.000 0.000 0.275 249 Y C 2.553 178.530 175.900 0.128 0.000 1.171 249 Y CA 2.218 60.414 58.100 0.161 0.000 1.123 249 Y CB -0.225 38.320 38.460 0.142 0.000 0.963 249 Y HN 0.381 nan 8.280 nan 0.000 0.493 250 N N 0.303 119.031 118.700 0.046 0.000 2.104 250 N HA -0.240 4.500 4.740 -0.001 0.000 0.190 250 N C 2.002 177.472 175.510 -0.067 0.000 1.024 250 N CA 1.730 54.739 53.050 -0.069 0.000 0.853 250 N CB -0.586 37.917 38.487 0.027 0.000 1.008 250 N HN 0.470 nan 8.380 nan 0.000 0.424 251 R N 1.161 121.658 120.500 -0.006 0.000 2.092 251 R HA -0.012 4.328 4.340 -0.001 0.000 0.231 251 R C 2.146 178.438 176.300 -0.014 0.000 1.119 251 R CA 0.776 56.875 56.100 -0.002 0.000 0.970 251 R CB -0.288 30.025 30.300 0.022 0.000 0.864 251 R HN 0.181 nan 8.270 nan 0.000 0.440 252 L N 1.062 122.284 121.223 -0.002 0.000 2.083 252 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 252 L C 2.760 179.613 176.870 -0.029 0.000 1.083 252 L CA 1.613 56.456 54.840 0.004 0.000 0.752 252 L CB -0.566 41.546 42.059 0.087 0.000 0.899 252 L HN 0.276 nan 8.230 nan 0.000 0.433 253 R N 0.682 121.087 120.500 -0.158 0.000 2.091 253 R HA -0.250 4.089 4.340 -0.001 0.000 0.238 253 R C 2.081 178.338 176.300 -0.071 0.000 1.136 253 R CA 1.860 57.864 56.100 -0.159 0.000 0.959 253 R CB -1.060 29.071 30.300 -0.282 0.000 0.856 253 R HN 0.385 nan 8.270 nan 0.000 0.437 254 Q N 1.161 120.924 119.800 -0.062 0.000 2.170 254 Q HA -0.181 4.159 4.340 -0.001 0.000 0.203 254 Q C 0.608 176.603 176.000 -0.008 0.000 0.976 254 Q CA 1.934 57.721 55.803 -0.027 0.000 0.858 254 Q CB 0.052 28.777 28.738 -0.022 0.000 0.907 254 Q HN 0.835 nan 8.270 nan 0.000 0.433 255 E N -0.257 119.940 120.200 -0.006 0.000 2.423 255 E HA 0.103 4.453 4.350 -0.001 0.000 0.198 255 E C -0.659 175.951 176.600 0.016 0.000 1.038 255 E CA -0.316 56.088 56.400 0.007 0.000 1.011 255 E CB -0.274 29.431 29.700 0.008 0.000 1.118 255 E HN 0.216 nan 8.360 nan 0.000 0.451 256 N N 1.984 120.697 118.700 0.021 0.000 2.666 256 N HA -0.156 4.584 4.740 -0.001 0.000 0.274 256 N C -0.387 175.148 175.510 0.041 0.000 1.043 256 N CA 0.566 53.643 53.050 0.045 0.000 0.782 256 N CB -0.358 38.166 38.487 0.062 0.000 0.912 256 N HN 0.420 nan 8.380 nan 0.000 0.556 257 M N 1.178 120.776 119.600 -0.004 0.000 2.284 257 M HA -0.063 4.417 4.480 -0.001 0.000 0.351 257 M C 0.767 177.052 176.300 -0.024 0.000 1.443 257 M CA 0.483 55.714 55.300 -0.117 0.000 1.031 257 M CB -0.406 31.909 32.600 -0.474 0.000 1.893 257 M HN 0.193 nan 8.290 nan 0.000 0.456 258 H N 3.895 122.908 119.070 -0.095 0.000 2.878 258 H HA 0.274 4.829 4.556 -0.001 0.000 0.290 258 H C -1.311 173.956 175.328 -0.102 0.000 1.065 258 H CA 0.376 56.407 56.048 -0.028 0.000 1.477 258 H CB -0.004 29.736 29.762 -0.036 0.000 1.484 258 H HN 0.316 nan 8.280 nan 0.000 0.504 259 F N 2.706 122.405 119.950 -0.419 0.000 2.415 259 F HA 0.190 4.716 4.527 -0.001 0.000 0.348 259 F C 0.784 176.479 175.800 -0.175 0.000 1.119 259 F CA -0.854 57.018 58.000 -0.213 0.000 1.069 259 F CB 1.162 40.078 39.000 -0.140 0.000 1.124 259 F HN 0.554 nan 8.300 nan 0.000 0.472 260 E N 3.770 124.029 120.200 0.099 0.000 1.852 260 E HA 0.163 4.513 4.350 -0.001 0.000 0.276 260 E C -0.346 176.235 176.600 -0.030 0.000 1.163 260 E CA -0.194 56.217 56.400 0.018 0.000 1.117 260 E CB -0.054 29.641 29.700 -0.008 0.000 1.124 260 E HN 0.292 nan 8.360 nan 0.000 0.458 261 I N 1.417 122.096 120.570 0.183 0.000 2.474 261 I HA 0.073 4.243 4.170 -0.001 0.000 0.287 261 I C 0.074 176.326 176.117 0.225 0.000 1.048 261 I CA -0.544 60.949 61.300 0.322 0.000 1.383 261 I CB 0.927 39.174 38.000 0.411 0.000 1.412 261 I HN 0.417 nan 8.210 nan 0.000 0.531 262 C N 7.914 127.430 119.300 0.360 0.000 2.978 262 C HA 0.241 4.701 4.460 -0.001 0.000 0.274 262 C C -0.862 174.257 174.990 0.215 0.000 1.087 262 C CA -0.767 58.410 59.018 0.266 0.000 1.453 262 C CB 0.918 28.837 27.740 0.298 0.000 1.838 262 C HN 0.622 nan 8.230 nan 0.000 0.470 263 P HA -0.112 nan 4.420 nan 0.000 0.217 263 P C 1.861 179.175 177.300 0.024 0.000 1.154 263 P CA 1.090 64.118 63.100 -0.119 0.000 0.841 263 P CB 0.169 31.646 31.700 -0.371 0.000 0.790 264 W N 1.519 122.765 121.300 -0.089 0.000 2.315 264 W HA -0.221 4.439 4.660 -0.001 0.000 0.323 264 W C 2.381 178.819 176.519 -0.134 0.000 1.233 264 W CA 1.805 59.127 57.345 -0.039 0.000 1.267 264 W CB -0.814 28.656 29.460 0.017 0.000 1.160 264 W HN 0.002 nan 8.180 nan 0.000 0.474 265 S N 0.198 115.734 115.700 -0.274 0.000 2.409 265 S HA -0.339 4.131 4.470 -0.001 0.000 0.237 265 S C 2.022 176.277 174.600 -0.575 0.000 1.060 265 S CA 2.640 60.367 58.200 -0.789 0.000 1.052 265 S CB -0.802 62.285 63.200 -0.189 0.000 0.871 265 S HN 0.430 nan 8.310 nan 0.000 0.465 266 S N -0.942 114.662 115.700 -0.161 0.000 2.470 266 S HA -0.004 4.466 4.470 -0.001 0.000 0.225 266 S C 1.588 176.263 174.600 0.124 0.000 1.006 266 S CA 0.494 58.691 58.200 -0.004 0.000 0.934 266 S CB -0.685 62.591 63.200 0.126 0.000 0.778 266 S HN 0.799 nan 8.310 nan 0.000 0.517 267 Y N 1.326 121.627 120.300 0.002 0.000 2.089 267 Y HA -0.135 4.415 4.550 -0.001 0.000 0.282 267 Y C 1.863 177.621 175.900 -0.237 0.000 1.139 267 Y CA 1.114 59.213 58.100 -0.002 0.000 1.123 267 Y CB -0.324 38.147 38.460 0.019 0.000 0.980 267 Y HN 0.248 nan 8.280 nan 0.000 0.493 268 L N 1.143 121.890 121.223 -0.793 0.000 2.127 268 L HA -0.213 4.126 4.340 -0.001 0.000 0.211 268 L C 2.871 179.507 176.870 -0.391 0.000 1.089 268 L CA 2.426 56.773 54.840 -0.821 0.000 0.757 268 L CB -1.558 39.904 42.059 -0.995 0.000 0.899 268 L HN 0.566 nan 8.230 nan 0.000 0.434 269 T N -4.353 109.980 114.554 -0.369 0.000 2.821 269 T HA 0.121 4.470 4.350 -0.001 0.000 0.267 269 T C 1.682 176.323 174.700 -0.099 0.000 1.046 269 T CA 1.288 63.265 62.100 -0.206 0.000 1.139 269 T CB -0.154 68.574 68.868 -0.233 0.000 0.871 269 T HN 0.432 nan 8.240 nan 0.000 0.454 270 G N 0.526 109.308 108.800 -0.031 0.000 2.352 270 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.204 270 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.204 270 G C 1.346 176.275 174.900 0.048 0.000 1.004 270 G CA 0.396 45.502 45.100 0.011 0.000 0.648 270 G HN 1.046 nan 8.290 nan 0.000 0.491 271 A N -0.810 122.051 122.820 0.068 0.000 2.032 271 A HA 0.171 4.491 4.320 -0.001 0.000 0.221 271 A C 1.039 178.772 177.584 0.248 0.000 1.165 271 A CA 1.908 54.045 52.037 0.167 0.000 0.645 271 A CB -0.305 18.823 19.000 0.214 0.000 0.807 271 A HN 1.154 nan 8.150 nan 0.000 0.453 272 W N 0.955 122.239 121.300 -0.026 0.000 2.361 272 W HA 0.556 5.216 4.660 -0.000 0.000 0.314 272 W C -0.671 175.832 176.519 -0.026 0.000 1.041 272 W CA -1.290 56.018 57.345 -0.062 0.000 1.241 272 W CB 0.666 30.090 29.460 -0.060 0.000 1.279 272 W HN -0.064 nan 8.180 nan 0.000 0.436 273 K N 7.818 127.916 120.400 -0.504 0.000 2.349 273 K HA 0.104 4.424 4.320 -0.001 0.000 0.288 273 K C -1.520 174.280 176.600 -1.334 0.000 1.058 273 K CA -1.004 54.881 56.287 -0.671 0.000 0.953 273 K CB 1.114 33.389 32.500 -0.375 0.000 0.997 273 K HN 0.211 nan 8.250 nan 0.000 0.477 274 P HA -0.200 nan 4.420 nan 0.000 0.221 274 P C 0.202 177.031 177.300 -0.786 0.000 1.145 274 P CA 1.176 63.407 63.100 -1.448 0.000 0.795 274 P CB 0.097 31.273 31.700 -0.873 0.000 0.775 275 D N -0.548 119.541 120.400 -0.518 0.000 2.352 275 D HA -0.014 4.626 4.640 -0.001 0.000 0.236 275 D C -0.039 176.159 176.300 -0.171 0.000 1.148 275 D CA 0.161 54.004 54.000 -0.263 0.000 0.844 275 D CB -0.517 40.167 40.800 -0.194 0.000 0.933 275 D HN 0.160 nan 8.370 nan 0.000 0.507 276 T N -3.013 111.437 114.554 -0.173 0.000 2.930 276 T HA 0.222 4.572 4.350 -0.001 0.000 0.290 276 T C 0.101 174.971 174.700 0.284 0.000 1.052 276 T CA -1.035 61.081 62.100 0.028 0.000 1.017 276 T CB 2.372 71.239 68.868 -0.001 0.000 1.137 276 T HN 0.104 nan 8.240 nan 0.000 0.511 277 E N 1.572 121.857 120.200 0.142 0.000 2.900 277 E HA -0.206 4.143 4.350 -0.001 0.000 0.259 277 E C -0.676 176.002 176.600 0.131 0.000 0.918 277 E CA 0.222 56.676 56.400 0.090 0.000 0.960 277 E CB 0.044 29.695 29.700 -0.082 0.000 0.908 277 E HN 0.802 nan 8.360 nan 0.000 0.511 278 H N 3.590 122.559 119.070 -0.169 0.000 2.929 278 H HA 0.220 4.775 4.556 -0.001 0.000 0.317 278 H C 1.115 176.039 175.328 -0.673 0.000 1.031 278 H CA 0.709 56.223 56.048 -0.891 0.000 1.466 278 H CB 1.279 30.288 29.762 -1.256 0.000 1.482 278 H HN 0.624 nan 8.280 nan 0.000 0.561 279 A N 4.516 126.550 122.820 -1.311 0.000 1.927 279 A HA -0.240 4.080 4.320 -0.001 0.000 0.220 279 A C 2.575 179.554 177.584 -1.008 0.000 1.185 279 A CA 1.905 53.304 52.037 -1.064 0.000 0.639 279 A CB -1.114 17.294 19.000 -0.988 0.000 0.820 279 A HN 0.656 nan 8.150 nan 0.000 0.451 280 V N 0.728 120.361 119.914 -0.469 0.000 2.357 280 V HA -0.372 3.748 4.120 -0.001 0.000 0.257 280 V C 2.317 178.338 176.094 -0.121 0.000 1.082 280 V CA 2.607 64.823 62.300 -0.140 0.000 1.078 280 V CB -0.647 31.227 31.823 0.085 0.000 0.663 280 V HN 0.655 nan 8.190 nan 0.000 0.455 281 I N -1.178 119.310 120.570 -0.135 0.000 2.193 281 I HA -0.137 4.032 4.170 -0.001 0.000 0.240 281 I C 2.550 178.542 176.117 -0.209 0.000 1.084 281 I CA 1.826 63.042 61.300 -0.140 0.000 1.365 281 I CB -0.900 37.048 38.000 -0.085 0.000 1.064 281 I HN 0.152 nan 8.210 nan 0.000 0.410 282 R N 1.244 121.591 120.500 -0.256 0.000 2.153 282 R HA -0.218 4.121 4.340 -0.001 0.000 0.252 282 R C 1.945 178.234 176.300 -0.017 0.000 1.158 282 R CA 2.037 58.009 56.100 -0.213 0.000 0.975 282 R CB -0.795 29.267 30.300 -0.396 0.000 0.871 282 R HN 0.366 nan 8.270 nan 0.000 0.450 283 F N 1.041 120.802 119.950 -0.315 0.000 2.113 283 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 283 F C 2.096 177.672 175.800 -0.373 0.000 1.103 283 F CA 1.708 59.444 58.000 -0.440 0.000 1.248 283 F CB -1.304 37.232 39.000 -0.773 0.000 0.999 283 F HN 0.139 nan 8.300 nan 0.000 0.475 284 K N 0.775 121.038 120.400 -0.229 0.000 2.026 284 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 284 K C 1.453 177.968 176.600 -0.142 0.000 1.048 284 K CA 1.796 57.954 56.287 -0.215 0.000 0.929 284 K CB -1.271 30.872 32.500 -0.595 0.000 0.713 284 K HN 0.039 nan 8.250 nan 0.000 0.439 285 N N 1.524 120.133 118.700 -0.152 0.000 2.091 285 N HA -0.172 4.568 4.740 -0.001 0.000 0.193 285 N C 0.525 176.027 175.510 -0.014 0.000 1.021 285 N CA 1.772 54.773 53.050 -0.081 0.000 0.862 285 N CB -0.548 37.895 38.487 -0.074 0.000 1.018 285 N HN 0.416 nan 8.380 nan 0.000 0.429 286 D N 1.208 121.632 120.400 0.041 0.000 2.319 286 D HA 0.001 4.641 4.640 -0.001 0.000 0.230 286 D C 0.064 176.390 176.300 0.043 0.000 1.094 286 D CA 0.068 54.109 54.000 0.067 0.000 0.856 286 D CB -0.055 40.837 40.800 0.154 0.000 0.915 286 D HN 0.054 nan 8.370 nan 0.000 0.517 287 Q N -0.395 119.431 119.800 0.043 0.000 2.435 287 Q HA -0.177 4.163 4.340 -0.001 0.000 0.312 287 Q C 0.382 176.419 176.000 0.062 0.000 1.333 287 Q CA 0.386 56.224 55.803 0.057 0.000 0.883 287 Q CB -2.607 26.150 28.738 0.032 0.000 1.170 287 Q HN 0.438 nan 8.270 nan 0.000 0.443 288 V N -1.559 118.397 119.914 0.070 0.000 3.369 288 V HA 0.563 4.683 4.120 -0.001 0.000 0.309 288 V C 0.568 176.761 176.094 0.165 0.000 1.069 288 V CA -0.787 61.536 62.300 0.037 0.000 1.042 288 V CB 1.914 33.649 31.823 -0.147 0.000 1.192 288 V HN 0.308 nan 8.190 nan 0.000 0.447 289 N N 2.210 120.989 118.700 0.131 0.000 2.482 289 N HA 0.328 5.068 4.740 -0.001 0.000 0.242 289 N C -1.084 174.459 175.510 0.055 0.000 1.100 289 N CA -0.184 52.951 53.050 0.142 0.000 0.946 289 N CB -0.475 38.120 38.487 0.180 0.000 1.227 289 N HN 0.842 nan 8.380 nan 0.000 0.508 290 Y N 0.189 120.421 120.300 -0.113 0.000 2.571 290 Y HA 0.673 5.223 4.550 -0.000 0.000 0.341 290 Y C -0.787 175.089 175.900 -0.040 0.000 1.076 290 Y CA -1.243 56.719 58.100 -0.231 0.000 1.029 290 Y CB 0.525 38.900 38.460 -0.141 0.000 1.308 290 Y HN 0.214 nan 8.280 nan 0.000 0.461 291 S N 2.371 118.074 115.700 0.004 0.000 2.689 291 S HA 0.813 5.282 4.470 -0.001 0.000 0.306 291 S C -1.463 173.240 174.600 0.171 0.000 1.104 291 S CA -0.823 57.427 58.200 0.082 0.000 0.973 291 S CB 2.028 65.354 63.200 0.210 0.000 1.121 291 S HN 0.679 nan 8.310 nan 0.000 0.523 292 L N 1.919 123.198 121.223 0.093 0.000 2.331 292 L HA 0.652 4.992 4.340 -0.001 0.000 0.275 292 L C -0.254 176.678 176.870 0.104 0.000 1.022 292 L CA -0.123 54.738 54.840 0.035 0.000 0.812 292 L CB 1.285 43.170 42.059 -0.289 0.000 1.257 292 L HN 0.747 nan 8.230 nan 0.000 0.435 293 N N 0.148 118.915 118.700 0.112 0.000 2.504 293 N HA 0.198 4.938 4.740 -0.001 0.000 0.268 293 N C -0.160 175.480 175.510 0.218 0.000 1.184 293 N CA -0.367 52.784 53.050 0.168 0.000 0.875 293 N CB 2.226 40.785 38.487 0.121 0.000 1.630 293 N HN 0.480 nan 8.380 nan 0.000 0.486 294 T N -0.203 114.516 114.554 0.275 0.000 3.039 294 T HA 0.005 4.355 4.350 -0.001 0.000 0.250 294 T C 0.655 175.634 174.700 0.466 0.000 1.052 294 T CA 1.475 63.782 62.100 0.344 0.000 1.125 294 T CB -0.060 68.994 68.868 0.310 0.000 0.908 294 T HN 0.793 nan 8.240 nan 0.000 0.473 295 D N 0.591 121.273 120.400 0.470 0.000 4.018 295 D HA -0.167 4.472 4.640 -0.001 0.000 0.207 295 D C -0.749 175.934 176.300 0.637 0.000 1.219 295 D CA 2.164 56.550 54.000 0.645 0.000 2.366 295 D CB -1.157 40.059 40.800 0.692 0.000 1.202 295 D HN 0.556 nan 8.370 nan 0.000 0.414 296 D N -0.581 120.127 120.400 0.513 0.000 2.364 296 D HA 0.307 4.946 4.640 -0.001 0.000 0.251 296 D C -2.185 174.131 176.300 0.028 0.000 1.282 296 D CA -1.053 53.016 54.000 0.115 0.000 0.927 296 D CB 1.943 42.513 40.800 -0.384 0.000 1.267 296 D HN 0.082 nan 8.370 nan 0.000 0.531 297 P HA -0.195 nan 4.420 nan 0.000 0.215 297 P C 1.593 178.905 177.300 0.020 0.000 1.153 297 P CA 0.389 63.572 63.100 0.137 0.000 0.853 297 P CB 0.415 32.194 31.700 0.132 0.000 0.788 298 L N -0.767 120.412 121.223 -0.074 0.000 2.017 298 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 298 L C 2.092 178.819 176.870 -0.238 0.000 1.073 298 L CA 2.224 56.955 54.840 -0.182 0.000 0.745 298 L CB -0.913 40.977 42.059 -0.282 0.000 0.894 298 L HN -0.042 nan 8.230 nan 0.000 0.432 299 I N -1.096 119.262 120.570 -0.353 0.000 2.480 299 I HA -0.218 3.952 4.170 -0.001 0.000 0.251 299 I C 1.609 177.585 176.117 -0.234 0.000 1.124 299 I CA 0.655 61.709 61.300 -0.410 0.000 1.444 299 I CB -0.206 37.398 38.000 -0.659 0.000 1.098 299 I HN 0.064 nan 8.210 nan 0.000 0.428 300 F N 1.219 121.234 119.950 0.107 0.000 2.731 300 F HA 0.194 4.721 4.527 -0.001 0.000 0.304 300 F C 0.930 176.909 175.800 0.297 0.000 1.133 300 F CA -0.610 57.471 58.000 0.136 0.000 1.380 300 F CB -1.226 37.830 39.000 0.094 0.000 1.079 300 F HN -0.112 nan 8.300 nan 0.000 0.550 301 K N 0.928 121.492 120.400 0.273 0.000 3.077 301 K HA -0.198 4.121 4.320 -0.001 0.000 0.264 301 K C 0.060 176.813 176.600 0.254 0.000 1.008 301 K CA 0.711 57.131 56.287 0.221 0.000 0.740 301 K CB -1.351 31.265 32.500 0.193 0.000 1.273 301 K HN 0.489 nan 8.250 nan 0.000 0.477 302 S N -1.993 113.866 115.700 0.265 0.000 2.661 302 S HA 0.784 5.254 4.470 -0.001 0.000 0.285 302 S C -0.047 174.634 174.600 0.134 0.000 1.138 302 S CA -0.129 58.197 58.200 0.212 0.000 0.855 302 S CB 2.573 66.025 63.200 0.421 0.000 1.136 302 S HN 0.282 nan 8.310 nan 0.000 0.484 303 T N -1.673 112.925 114.554 0.073 0.000 2.693 303 T HA 0.525 4.874 4.350 -0.001 0.000 0.278 303 T C 1.042 175.801 174.700 0.098 0.000 0.994 303 T CA -0.990 61.156 62.100 0.076 0.000 1.033 303 T CB 0.218 69.095 68.868 0.014 0.000 1.342 303 T HN 0.461 nan 8.240 nan 0.000 0.538 304 L N 0.241 121.524 121.223 0.099 0.000 2.079 304 L HA -0.083 4.256 4.340 -0.001 0.000 0.210 304 L C 2.347 179.332 176.870 0.192 0.000 1.081 304 L CA 1.890 56.832 54.840 0.171 0.000 0.752 304 L CB -0.620 41.531 42.059 0.152 0.000 0.896 304 L HN 0.807 nan 8.230 nan 0.000 0.433 305 D N -0.748 119.683 120.400 0.051 0.000 2.182 305 D HA -0.191 4.448 4.640 -0.001 0.000 0.201 305 D C 2.067 178.362 176.300 -0.008 0.000 0.986 305 D CA 1.732 55.741 54.000 0.015 0.000 0.847 305 D CB 0.187 40.956 40.800 -0.051 0.000 0.942 305 D HN 0.386 nan 8.370 nan 0.000 0.467 306 T N -1.939 112.575 114.554 -0.067 0.000 2.759 306 T HA -0.176 4.174 4.350 -0.001 0.000 0.269 306 T C 1.404 176.001 174.700 -0.172 0.000 1.042 306 T CA 1.598 63.566 62.100 -0.221 0.000 1.140 306 T CB -0.486 68.115 68.868 -0.444 0.000 0.864 306 T HN 0.122 nan 8.240 nan 0.000 0.455 307 D N 0.370 120.768 120.400 -0.004 0.000 2.123 307 D HA 0.010 4.650 4.640 -0.001 0.000 0.200 307 D C 1.646 177.879 176.300 -0.111 0.000 0.976 307 D CA 0.933 54.932 54.000 -0.002 0.000 0.831 307 D CB -0.327 40.502 40.800 0.050 0.000 0.974 307 D HN 0.440 nan 8.370 nan 0.000 0.469 308 Y N 0.999 121.232 120.300 -0.113 0.000 2.286 308 Y HA -0.088 4.461 4.550 -0.001 0.000 0.293 308 Y C 2.433 178.309 175.900 -0.039 0.000 1.124 308 Y CA 0.596 58.603 58.100 -0.155 0.000 1.178 308 Y CB -0.083 38.141 38.460 -0.394 0.000 1.010 308 Y HN -0.117 nan 8.280 nan 0.000 0.536 309 Q N -0.064 119.784 119.800 0.079 0.000 2.014 309 Q HA -0.285 4.055 4.340 -0.001 0.000 0.207 309 Q C 2.474 178.459 176.000 -0.024 0.000 0.993 309 Q CA 1.913 57.726 55.803 0.017 0.000 0.850 309 Q CB -0.812 27.894 28.738 -0.054 0.000 0.916 309 Q HN 0.542 nan 8.270 nan 0.000 0.417 310 M N 0.663 120.213 119.600 -0.084 0.000 2.080 310 M HA -0.192 4.287 4.480 -0.001 0.000 0.260 310 M C 2.144 178.364 176.300 -0.134 0.000 1.068 310 M CA 2.301 57.545 55.300 -0.093 0.000 1.109 310 M CB -0.304 32.252 32.600 -0.073 0.000 1.342 310 M HN 0.397 nan 8.290 nan 0.000 0.405 311 T N -1.458 112.959 114.554 -0.229 0.000 2.788 311 T HA -0.154 4.196 4.350 -0.001 0.000 0.268 311 T C 1.932 176.468 174.700 -0.273 0.000 1.044 311 T CA 1.073 62.907 62.100 -0.443 0.000 1.139 311 T CB -0.448 67.875 68.868 -0.909 0.000 0.867 311 T HN 0.306 nan 8.240 nan 0.000 0.454 312 K N 1.805 122.182 120.400 -0.039 0.000 1.987 312 K HA -0.155 4.165 4.320 -0.001 0.000 0.216 312 K C 2.422 179.047 176.600 0.041 0.000 1.051 312 K CA 1.962 58.295 56.287 0.077 0.000 0.942 312 K CB -0.216 32.405 32.500 0.203 0.000 0.722 312 K HN 0.625 nan 8.250 nan 0.000 0.444 313 K N -0.616 119.799 120.400 0.026 0.000 2.352 313 K HA 0.015 4.335 4.320 -0.001 0.000 0.194 313 K C 0.795 177.407 176.600 0.020 0.000 1.038 313 K CA 0.714 57.016 56.287 0.026 0.000 1.023 313 K CB 0.327 32.842 32.500 0.025 0.000 0.840 313 K HN -0.017 nan 8.250 nan 0.000 0.519 314 D N 0.985 121.387 120.400 0.004 0.000 2.346 314 D HA 0.104 4.744 4.640 -0.001 0.000 0.206 314 D C 1.111 177.431 176.300 0.033 0.000 1.001 314 D CA 0.728 54.741 54.000 0.022 0.000 0.871 314 D CB 0.281 41.104 40.800 0.039 0.000 0.943 314 D HN 0.246 nan 8.370 nan 0.000 0.518 315 M N -0.997 118.623 119.600 0.034 0.000 2.596 315 M HA 0.281 4.760 4.480 -0.001 0.000 0.364 315 M C 0.854 177.282 176.300 0.214 0.000 1.158 315 M CA -0.127 55.244 55.300 0.119 0.000 0.940 315 M CB 1.691 34.376 32.600 0.141 0.000 1.388 315 M HN -0.038 nan 8.290 nan 0.000 0.522 316 G N 1.012 109.889 108.800 0.127 0.000 2.186 316 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.266 316 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.266 316 G C -0.096 174.875 174.900 0.117 0.000 0.982 316 G CA 0.104 45.258 45.100 0.090 0.000 0.670 316 G HN 0.408 nan 8.290 nan 0.000 0.533 317 F N 1.511 121.334 119.950 -0.211 0.000 2.410 317 F HA 0.619 5.145 4.527 -0.001 0.000 0.334 317 F C 1.193 176.740 175.800 -0.421 0.000 1.134 317 F CA -1.021 56.755 58.000 -0.374 0.000 1.227 317 F CB 0.090 38.695 39.000 -0.658 0.000 1.194 317 F HN 0.240 nan 8.300 nan 0.000 0.571 318 T N -2.551 111.881 114.554 -0.204 0.000 2.949 318 T HA 0.376 4.726 4.350 -0.001 0.000 0.287 318 T C 0.694 175.293 174.700 -0.170 0.000 1.034 318 T CA -0.627 61.387 62.100 -0.143 0.000 1.018 318 T CB 1.750 70.576 68.868 -0.071 0.000 1.135 318 T HN 0.429 nan 8.240 nan 0.000 0.532 319 E N 0.153 120.404 120.200 0.086 0.000 2.209 319 E HA -0.093 4.257 4.350 -0.001 0.000 0.196 319 E C 1.778 178.429 176.600 0.085 0.000 0.993 319 E CA 1.215 57.741 56.400 0.211 0.000 0.819 319 E CB -0.182 29.699 29.700 0.302 0.000 0.745 319 E HN 0.765 nan 8.360 nan 0.000 0.477 320 E N -0.279 119.936 120.200 0.025 0.000 2.152 320 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 320 E C 1.783 178.370 176.600 -0.021 0.000 0.983 320 E CA 1.030 57.437 56.400 0.011 0.000 0.818 320 E CB -0.002 29.706 29.700 0.013 0.000 0.758 320 E HN 0.160 nan 8.360 nan 0.000 0.467 321 E N -0.027 120.124 120.200 -0.082 0.000 2.152 321 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 321 E C 1.335 177.922 176.600 -0.023 0.000 0.983 321 E CA 0.875 57.226 56.400 -0.082 0.000 0.818 321 E CB -0.271 29.336 29.700 -0.155 0.000 0.758 321 E HN 0.324 nan 8.360 nan 0.000 0.467 322 F N 0.717 120.571 119.950 -0.161 0.000 2.250 322 F HA -0.179 4.348 4.527 -0.001 0.000 0.301 322 F C 2.107 177.557 175.800 -0.582 0.000 1.077 322 F CA 0.841 58.567 58.000 -0.456 0.000 1.348 322 F CB 0.031 38.472 39.000 -0.931 0.000 1.040 322 F HN 0.016 nan 8.300 nan 0.000 0.509 323 K N 0.062 120.345 120.400 -0.195 0.000 2.007 323 K HA -0.138 4.182 4.320 -0.001 0.000 0.206 323 K C 2.171 178.851 176.600 0.133 0.000 1.047 323 K CA 0.774 57.007 56.287 -0.090 0.000 0.937 323 K CB -0.326 32.079 32.500 -0.158 0.000 0.718 323 K HN 0.065 nan 8.250 nan 0.000 0.438 324 R N 2.142 122.686 120.500 0.074 0.000 2.103 324 R HA -0.147 4.193 4.340 -0.001 0.000 0.242 324 R C 2.368 178.678 176.300 0.016 0.000 1.142 324 R CA 1.395 57.537 56.100 0.071 0.000 0.960 324 R CB -0.443 29.878 30.300 0.035 0.000 0.858 324 R HN 0.343 nan 8.270 nan 0.000 0.439 325 L N 0.128 121.322 121.223 -0.049 0.000 2.083 325 L HA -0.150 4.190 4.340 -0.001 0.000 0.209 325 L C 1.457 178.331 176.870 0.007 0.000 1.083 325 L CA 1.882 56.631 54.840 -0.151 0.000 0.752 325 L CB -0.844 40.996 42.059 -0.364 0.000 0.899 325 L HN 0.201 nan 8.230 nan 0.000 0.433 326 N N 0.869 119.646 118.700 0.127 0.000 2.188 326 N HA -0.128 4.611 4.740 -0.001 0.000 0.184 326 N C 2.016 177.612 175.510 0.144 0.000 1.018 326 N CA 1.793 54.968 53.050 0.209 0.000 0.858 326 N CB -0.091 38.631 38.487 0.392 0.000 0.989 326 N HN 0.472 nan 8.380 nan 0.000 0.426 327 I N 1.476 122.126 120.570 0.133 0.000 2.202 327 I HA -0.251 3.919 4.170 -0.001 0.000 0.242 327 I C 1.937 178.050 176.117 -0.007 0.000 1.091 327 I CA 0.758 62.060 61.300 0.003 0.000 1.368 327 I CB -0.250 37.756 38.000 0.010 0.000 1.058 327 I HN 0.069 nan 8.210 nan 0.000 0.410 328 N N 1.171 119.893 118.700 0.036 0.000 2.060 328 N HA -0.233 4.507 4.740 -0.001 0.000 0.195 328 N C 1.846 177.394 175.510 0.063 0.000 1.028 328 N CA 1.918 55.005 53.050 0.061 0.000 0.861 328 N CB -0.457 38.067 38.487 0.062 0.000 1.029 328 N HN 0.404 nan 8.380 nan 0.000 0.428 329 A N 0.707 123.583 122.820 0.093 0.000 1.883 329 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 329 A C 2.395 179.927 177.584 -0.085 0.000 1.186 329 A CA 2.389 54.448 52.037 0.036 0.000 0.624 329 A CB -1.041 18.028 19.000 0.116 0.000 0.822 329 A HN 0.372 nan 8.150 nan 0.000 0.444 330 A N -0.389 122.402 122.820 -0.048 0.000 1.877 330 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 330 A C 2.094 179.586 177.584 -0.155 0.000 1.186 330 A CA 2.041 54.012 52.037 -0.109 0.000 0.620 330 A CB -0.490 18.432 19.000 -0.130 0.000 0.822 330 A HN 0.531 nan 8.150 nan 0.000 0.443 331 K N 0.127 120.454 120.400 -0.121 0.000 2.074 331 K HA -0.085 4.234 4.320 -0.001 0.000 0.209 331 K C 1.806 178.321 176.600 -0.141 0.000 1.048 331 K CA 1.720 57.947 56.287 -0.100 0.000 0.926 331 K CB -0.139 32.335 32.500 -0.045 0.000 0.713 331 K HN 0.428 nan 8.250 nan 0.000 0.444 332 S N 0.661 116.212 115.700 -0.249 0.000 2.593 332 S HA 0.023 4.493 4.470 -0.001 0.000 0.217 332 S C 0.363 174.662 174.600 -0.501 0.000 0.966 332 S CA -0.165 57.791 58.200 -0.407 0.000 0.914 332 S CB 0.058 62.715 63.200 -0.905 0.000 0.776 332 S HN 0.351 nan 8.310 nan 0.000 0.523 333 S N 1.082 116.569 115.700 -0.354 0.000 2.584 333 S HA 0.278 4.747 4.470 -0.001 0.000 0.270 333 S C 0.057 174.513 174.600 -0.240 0.000 1.346 333 S CA -0.414 57.596 58.200 -0.317 0.000 1.018 333 S CB -0.041 63.108 63.200 -0.086 0.000 0.899 333 S HN 0.174 nan 8.310 nan 0.000 0.542 334 F N 0.687 120.544 119.950 -0.155 0.000 2.740 334 F HA 0.378 4.904 4.527 -0.001 0.000 0.294 334 F C 0.189 175.840 175.800 -0.248 0.000 1.225 334 F CA -1.068 56.691 58.000 -0.402 0.000 1.426 334 F CB -1.229 37.542 39.000 -0.382 0.000 1.021 334 F HN 0.277 nan 8.300 nan 0.000 0.508 335 L N 1.567 122.779 121.223 -0.018 0.000 2.395 335 L HA 0.373 4.713 4.340 -0.001 0.000 0.269 335 L C -1.872 175.000 176.870 0.004 0.000 1.133 335 L CA -2.601 52.216 54.840 -0.039 0.000 0.812 335 L CB 0.013 41.945 42.059 -0.211 0.000 1.125 335 L HN -0.079 nan 8.230 nan 0.000 0.452 336 P HA 0.116 nan 4.420 nan 0.000 0.272 336 P C 0.294 177.604 177.300 0.016 0.000 1.223 336 P CA -0.280 62.852 63.100 0.053 0.000 0.784 336 P CB 0.503 32.234 31.700 0.051 0.000 0.923 337 E N 1.286 121.503 120.200 0.028 0.000 2.204 337 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 337 E C 1.352 177.949 176.600 -0.004 0.000 0.990 337 E CA 1.243 57.648 56.400 0.008 0.000 0.821 337 E CB -0.258 29.454 29.700 0.020 0.000 0.750 337 E HN 0.652 nan 8.360 nan 0.000 0.477 338 D N 1.733 122.134 120.400 0.002 0.000 2.106 338 D HA -0.251 4.389 4.640 -0.001 0.000 0.191 338 D C 1.463 177.750 176.300 -0.022 0.000 0.997 338 D CA 1.403 55.400 54.000 -0.005 0.000 0.834 338 D CB -0.466 40.335 40.800 0.002 0.000 0.956 338 D HN 0.280 nan 8.370 nan 0.000 0.448 339 E N 0.552 120.734 120.200 -0.030 0.000 2.204 339 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 339 E C 2.203 178.739 176.600 -0.107 0.000 0.990 339 E CA 0.744 57.109 56.400 -0.059 0.000 0.821 339 E CB -0.059 29.606 29.700 -0.058 0.000 0.750 339 E HN 0.318 nan 8.360 nan 0.000 0.477 340 K N 1.401 121.739 120.400 -0.103 0.000 2.026 340 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 340 K C 1.898 178.442 176.600 -0.093 0.000 1.048 340 K CA 1.363 57.574 56.287 -0.127 0.000 0.929 340 K CB 0.155 32.596 32.500 -0.098 0.000 0.713 340 K HN -0.168 nan 8.250 nan 0.000 0.439 341 K N 0.924 121.296 120.400 -0.047 0.000 2.147 341 K HA -0.123 4.197 4.320 -0.001 0.000 0.205 341 K C 1.778 178.366 176.600 -0.021 0.000 1.049 341 K CA 1.596 57.872 56.287 -0.017 0.000 0.936 341 K CB -0.015 32.489 32.500 0.006 0.000 0.722 341 K HN 0.312 nan 8.250 nan 0.000 0.446 342 E N 0.106 120.283 120.200 -0.038 0.000 2.072 342 E HA -0.185 4.165 4.350 -0.001 0.000 0.191 342 E C 1.847 178.405 176.600 -0.070 0.000 0.985 342 E CA 0.930 57.306 56.400 -0.041 0.000 0.801 342 E CB -0.195 29.483 29.700 -0.036 0.000 0.750 342 E HN 0.097 nan 8.360 nan 0.000 0.452 343 L N 1.138 122.292 121.223 -0.115 0.000 2.042 343 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 343 L C 2.024 178.789 176.870 -0.174 0.000 1.076 343 L CA 1.386 56.134 54.840 -0.153 0.000 0.749 343 L CB -0.415 41.500 42.059 -0.241 0.000 0.893 343 L HN 0.088 nan 8.230 nan 0.000 0.432 344 L N -0.168 120.955 121.223 -0.168 0.000 1.997 344 L HA -0.302 4.038 4.340 -0.001 0.000 0.216 344 L C 2.447 179.219 176.870 -0.164 0.000 1.074 344 L CA 1.939 56.645 54.840 -0.224 0.000 0.763 344 L CB -1.650 40.357 42.059 -0.088 0.000 0.890 344 L HN 0.394 nan 8.230 nan 0.000 0.434 345 D N -0.652 119.760 120.400 0.020 0.000 2.103 345 D HA -0.237 4.402 4.640 -0.001 0.000 0.190 345 D C 2.378 178.693 176.300 0.025 0.000 0.997 345 D CA 1.330 55.392 54.000 0.103 0.000 0.833 345 D CB -0.233 40.598 40.800 0.052 0.000 0.961 345 D HN 0.280 nan 8.370 nan 0.000 0.447 346 L N 0.345 121.538 121.223 -0.051 0.000 2.051 346 L HA -0.241 4.099 4.340 -0.001 0.000 0.214 346 L C 2.306 179.068 176.870 -0.180 0.000 1.076 346 L CA 1.045 55.833 54.840 -0.088 0.000 0.758 346 L CB -0.075 41.931 42.059 -0.088 0.000 0.890 346 L HN 0.045 nan 8.230 nan 0.000 0.433 347 L N -1.085 119.961 121.223 -0.295 0.000 2.072 347 L HA -0.188 4.152 4.340 -0.001 0.000 0.205 347 L C 2.230 178.718 176.870 -0.637 0.000 1.079 347 L CA 1.772 56.255 54.840 -0.594 0.000 0.752 347 L CB -1.140 40.539 42.059 -0.634 0.000 0.906 347 L HN 0.246 nan 8.230 nan 0.000 0.436 348 Y N -0.291 119.853 120.300 -0.259 0.000 2.097 348 Y HA -0.337 4.213 4.550 -0.001 0.000 0.282 348 Y C 2.601 178.465 175.900 -0.059 0.000 1.152 348 Y CA 1.279 59.316 58.100 -0.104 0.000 1.136 348 Y CB -0.284 38.156 38.460 -0.032 0.000 0.975 348 Y HN 0.044 nan 8.280 nan 0.000 0.498 349 K N 0.383 120.859 120.400 0.127 0.000 2.015 349 K HA -0.263 4.056 4.320 -0.001 0.000 0.216 349 K C 2.335 178.955 176.600 0.034 0.000 1.052 349 K CA 1.690 58.011 56.287 0.056 0.000 0.937 349 K CB -0.765 31.747 32.500 0.020 0.000 0.719 349 K HN 0.304 nan 8.250 nan 0.000 0.446 350 A N -0.008 122.785 122.820 -0.045 0.000 1.917 350 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 350 A C 1.825 179.508 177.584 0.165 0.000 1.182 350 A CA 1.569 53.596 52.037 -0.016 0.000 0.633 350 A CB -1.013 17.917 19.000 -0.117 0.000 0.819 350 A HN 0.529 nan 8.150 nan 0.000 0.448 351 Y N -1.539 118.798 120.300 0.061 0.000 2.519 351 Y HA 0.132 4.681 4.550 -0.001 0.000 0.311 351 Y C 1.359 177.313 175.900 0.090 0.000 1.207 351 Y CA -0.455 57.697 58.100 0.088 0.000 1.289 351 Y CB -0.005 38.551 38.460 0.160 0.000 1.059 351 Y HN 0.187 nan 8.280 nan 0.000 0.507 352 R N 0.000 120.626 120.500 0.210 0.000 2.786 352 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 352 R CA 0.000 56.184 56.100 0.140 0.000 0.921 352 R CB 0.000 30.369 30.300 0.115 0.000 0.687 352 R HN 0.000 nan 8.270 nan 0.000 0.535