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 3k6k_1_B DATA FIRST_RESID 13 DATA SEQUENCE DTKMDPRDFL QLLKINAEKA EKNLPLDQKR AGMEALCERF PRAEGVELTL DATA SEQUENCE TDLGGVPCIR QATDGAGAAH ILYFHGGGYI SGSPSTHLVL TTQLAKQSSA DATA SEQUENCE TLWSLDYRLA PENPFPAAVD DCVAAYRALL KTAGSADRII IAGDSAGGGL DATA SEQUENCE TTASMLKAKE DGLPMPAGLV MLSPFVDLTL SRWSNSNLAD RDFLAEPDTL DATA SEQUENCE GEMSELYVGG EDRKNPLISP VYADLSGLPE MLIHVGSEEA LLSDSTTLAE DATA SEQUENCE RAGAAGVSVE LKIWPDMPHV FQMYGKFVNA ADISIKEICH WISARIS 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.286 176.300 -0.023 0.000 2.045 13 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 13 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 14 T N 3.791 118.330 114.554 -0.026 0.000 2.869 14 T HA 0.525 4.876 4.350 0.003 0.000 0.295 14 T C -0.129 174.562 174.700 -0.015 0.000 0.987 14 T CA -0.559 61.533 62.100 -0.013 0.000 1.109 14 T CB 0.943 69.808 68.868 -0.005 0.000 0.932 14 T HN 0.071 nan 8.240 nan 0.000 0.518 15 K N 2.181 122.584 120.400 0.006 0.000 2.395 15 K HA 0.515 4.837 4.320 0.003 0.000 0.247 15 K C -0.420 176.211 176.600 0.051 0.000 0.973 15 K CA -1.030 55.268 56.287 0.018 0.000 0.828 15 K CB 1.772 34.277 32.500 0.008 0.000 1.272 15 K HN 0.403 nan 8.250 nan 0.000 0.439 16 M N 1.020 120.666 119.600 0.078 0.000 2.242 16 M HA 0.135 4.617 4.480 0.003 0.000 0.344 16 M C 0.407 176.754 176.300 0.079 0.000 1.140 16 M CA -0.253 55.107 55.300 0.100 0.000 1.160 16 M CB 0.050 32.746 32.600 0.161 0.000 1.491 16 M HN 0.424 nan 8.290 nan 0.000 0.459 17 D N 4.494 124.942 120.400 0.079 0.000 2.451 17 D HA 0.016 4.658 4.640 0.003 0.000 0.254 17 D C -1.449 174.916 176.300 0.108 0.000 1.204 17 D CA -1.025 53.021 54.000 0.076 0.000 0.896 17 D CB 1.152 41.990 40.800 0.063 0.000 1.136 17 D HN 0.252 nan 8.370 nan 0.000 0.499 18 P HA -0.248 nan 4.420 nan 0.000 0.222 18 P C 1.229 178.621 177.300 0.152 0.000 1.157 18 P CA 1.312 64.496 63.100 0.140 0.000 0.905 18 P CB 0.228 31.983 31.700 0.091 0.000 0.792 19 R N -0.392 120.167 120.500 0.099 0.000 2.092 19 R HA -0.085 4.256 4.340 0.003 0.000 0.231 19 R C 1.826 178.164 176.300 0.063 0.000 1.119 19 R CA 1.278 57.424 56.100 0.076 0.000 0.970 19 R CB -1.556 28.776 30.300 0.052 0.000 0.864 19 R HN 0.328 nan 8.270 nan 0.000 0.440 20 D N 0.059 120.502 120.400 0.071 0.000 2.144 20 D HA -0.148 4.494 4.640 0.003 0.000 0.200 20 D C 1.715 178.052 176.300 0.061 0.000 0.978 20 D CA 0.728 54.757 54.000 0.049 0.000 0.833 20 D CB -0.423 40.411 40.800 0.056 0.000 0.961 20 D HN 0.176 nan 8.370 nan 0.000 0.470 21 F N 1.267 121.191 119.950 -0.043 0.000 2.186 21 F HA -0.089 4.440 4.527 0.003 0.000 0.299 21 F C 2.095 177.838 175.800 -0.096 0.000 1.090 21 F CA 0.789 58.733 58.000 -0.094 0.000 1.307 21 F CB -0.022 38.942 39.000 -0.059 0.000 1.019 21 F HN -0.149 nan 8.300 nan 0.000 0.489 22 L N 0.054 121.232 121.223 -0.074 0.000 2.042 22 L HA -0.266 4.076 4.340 0.003 0.000 0.210 22 L C 2.472 179.214 176.870 -0.213 0.000 1.076 22 L CA 1.605 56.395 54.840 -0.083 0.000 0.749 22 L CB -0.885 41.244 42.059 0.116 0.000 0.893 22 L HN 0.210 nan 8.230 nan 0.000 0.432 23 Q N 0.243 119.934 119.800 -0.181 0.000 2.124 23 Q HA -0.227 4.115 4.340 0.003 0.000 0.202 23 Q C 2.056 177.873 176.000 -0.305 0.000 0.977 23 Q CA 1.574 57.238 55.803 -0.232 0.000 0.850 23 Q CB -0.258 28.402 28.738 -0.130 0.000 0.901 23 Q HN 0.412 nan 8.270 nan 0.000 0.429 24 L N -0.641 120.386 121.223 -0.326 0.000 2.056 24 L HA -0.081 4.260 4.340 0.003 0.000 0.207 24 L C 1.852 178.450 176.870 -0.453 0.000 1.078 24 L CA 1.584 56.205 54.840 -0.365 0.000 0.749 24 L CB -0.364 41.468 42.059 -0.380 0.000 0.901 24 L HN 0.331 nan 8.230 nan 0.000 0.433 25 L N -0.487 120.388 121.223 -0.580 0.000 2.056 25 L HA -0.226 4.116 4.340 0.003 0.000 0.207 25 L C 2.657 179.251 176.870 -0.460 0.000 1.078 25 L CA 1.605 56.162 54.840 -0.472 0.000 0.749 25 L CB -0.664 41.166 42.059 -0.381 0.000 0.901 25 L HN 0.322 nan 8.230 nan 0.000 0.433 26 K N 0.905 120.807 120.400 -0.831 0.000 2.044 26 K HA -0.225 4.097 4.320 0.003 0.000 0.210 26 K C 2.066 178.329 176.600 -0.562 0.000 1.049 26 K CA 1.670 57.225 56.287 -1.221 0.000 0.927 26 K CB -0.161 31.590 32.500 -1.247 0.000 0.713 26 K HN 0.179 nan 8.250 nan 0.000 0.443 27 I N 1.050 121.380 120.570 -0.400 0.000 2.163 27 I HA -0.335 3.836 4.170 0.003 0.000 0.243 27 I C 1.931 177.929 176.117 -0.198 0.000 1.085 27 I CA 1.738 62.887 61.300 -0.252 0.000 1.347 27 I CB -0.439 37.441 38.000 -0.199 0.000 1.044 27 I HN 0.325 nan 8.210 nan 0.000 0.408 28 N N 0.586 119.161 118.700 -0.208 0.000 2.069 28 N HA -0.193 4.549 4.740 0.003 0.000 0.191 28 N C 1.980 177.433 175.510 -0.095 0.000 1.031 28 N CA 1.261 54.230 53.050 -0.134 0.000 0.852 28 N CB -0.235 38.174 38.487 -0.130 0.000 1.018 28 N HN 0.353 nan 8.380 nan 0.000 0.423 29 A N 1.327 124.087 122.820 -0.101 0.000 1.908 29 A HA -0.205 4.117 4.320 0.003 0.000 0.218 29 A C 1.966 179.524 177.584 -0.044 0.000 1.181 29 A CA 1.422 53.439 52.037 -0.034 0.000 0.627 29 A CB -0.487 18.542 19.000 0.049 0.000 0.818 29 A HN 0.307 nan 8.150 nan 0.000 0.445 30 E N -0.663 119.483 120.200 -0.091 0.000 2.110 30 E HA -0.173 4.179 4.350 0.003 0.000 0.193 30 E C 1.518 178.088 176.600 -0.051 0.000 0.988 30 E CA 1.147 57.503 56.400 -0.073 0.000 0.804 30 E CB 0.018 29.655 29.700 -0.105 0.000 0.745 30 E HN 0.313 nan 8.360 nan 0.000 0.458 31 K N -0.125 120.242 120.400 -0.056 0.000 2.352 31 K HA 0.191 4.512 4.320 0.003 0.000 0.194 31 K C 0.326 176.911 176.600 -0.025 0.000 1.038 31 K CA 0.159 56.422 56.287 -0.040 0.000 1.023 31 K CB 0.134 32.605 32.500 -0.047 0.000 0.840 31 K HN 0.012 nan 8.250 nan 0.000 0.519 32 A N 2.427 125.234 122.820 -0.021 0.000 2.600 32 A HA -0.117 4.205 4.320 0.003 0.000 0.244 32 A C -0.410 177.173 177.584 -0.001 0.000 1.016 32 A CA 0.254 52.288 52.037 -0.005 0.000 0.778 32 A CB -0.335 18.665 19.000 0.001 0.000 0.920 32 A HN 0.229 nan 8.150 nan 0.000 0.513 33 E N 2.411 122.613 120.200 0.004 0.000 2.351 33 E HA 0.133 4.485 4.350 0.003 0.000 0.266 33 E C 0.859 177.465 176.600 0.010 0.000 1.031 33 E CA 0.260 56.664 56.400 0.007 0.000 0.911 33 E CB 0.572 30.278 29.700 0.010 0.000 0.986 33 E HN 0.647 nan 8.360 nan 0.000 0.446 34 K N 2.218 122.623 120.400 0.008 0.000 2.026 34 K HA -0.081 4.240 4.320 0.003 0.000 0.208 34 K C 0.248 176.857 176.600 0.014 0.000 1.048 34 K CA 1.073 57.365 56.287 0.010 0.000 0.929 34 K CB 0.085 32.590 32.500 0.007 0.000 0.713 34 K HN 0.327 nan 8.250 nan 0.000 0.439 35 N N 1.205 119.914 118.700 0.015 0.000 2.914 35 N HA 0.123 4.865 4.740 0.003 0.000 0.304 35 N C -1.000 174.522 175.510 0.020 0.000 1.727 35 N CA -0.125 52.936 53.050 0.018 0.000 0.986 35 N CB 0.698 39.195 38.487 0.017 0.000 1.297 35 N HN 0.090 nan 8.380 nan 0.000 0.490 36 L N 1.941 123.178 121.223 0.023 0.000 2.418 36 L HA 0.229 4.571 4.340 0.003 0.000 0.274 36 L C -1.841 175.046 176.870 0.028 0.000 1.135 36 L CA -1.111 53.743 54.840 0.024 0.000 0.870 36 L CB 0.593 42.667 42.059 0.026 0.000 1.154 36 L HN -0.057 nan 8.230 nan 0.000 0.462 37 P HA -0.110 nan 4.420 nan 0.000 0.262 37 P C 0.526 177.846 177.300 0.033 0.000 1.182 37 P CA -0.120 62.997 63.100 0.028 0.000 0.761 37 P CB 0.610 32.324 31.700 0.024 0.000 0.795 38 L N 4.543 125.789 121.223 0.038 0.000 2.043 38 L HA -0.218 4.124 4.340 0.003 0.000 0.212 38 L C 1.798 178.692 176.870 0.040 0.000 1.075 38 L CA 2.178 57.045 54.840 0.045 0.000 0.752 38 L CB -1.048 41.044 42.059 0.055 0.000 0.891 38 L HN 0.460 nan 8.230 nan 0.000 0.432 39 D N -1.552 118.868 120.400 0.035 0.000 2.218 39 D HA -0.256 4.386 4.640 0.003 0.000 0.204 39 D C 1.752 178.067 176.300 0.025 0.000 0.976 39 D CA 1.406 55.423 54.000 0.029 0.000 0.853 39 D CB -0.356 40.459 40.800 0.026 0.000 0.939 39 D HN 0.605 nan 8.370 nan 0.000 0.481 40 Q N 0.014 119.829 119.800 0.026 0.000 2.163 40 Q HA -0.059 4.283 4.340 0.003 0.000 0.198 40 Q C 2.136 178.153 176.000 0.027 0.000 0.954 40 Q CA 0.898 56.715 55.803 0.024 0.000 0.851 40 Q CB -0.015 28.737 28.738 0.022 0.000 0.928 40 Q HN 0.173 nan 8.270 nan 0.000 0.459 41 K N 1.371 121.789 120.400 0.031 0.000 2.103 41 K HA -0.155 4.167 4.320 0.003 0.000 0.207 41 K C 1.939 178.560 176.600 0.035 0.000 1.048 41 K CA 1.289 57.597 56.287 0.036 0.000 0.930 41 K CB 0.097 32.622 32.500 0.041 0.000 0.716 41 K HN 0.028 nan 8.250 nan 0.000 0.444 42 R N -0.451 120.068 120.500 0.031 0.000 2.062 42 R HA 0.008 4.350 4.340 0.003 0.000 0.229 42 R C 2.426 178.735 176.300 0.015 0.000 1.128 42 R CA 1.125 57.238 56.100 0.022 0.000 0.960 42 R CB -0.456 29.855 30.300 0.018 0.000 0.855 42 R HN 0.270 nan 8.270 nan 0.000 0.432 43 A N 1.026 123.856 122.820 0.017 0.000 1.908 43 A HA -0.114 4.208 4.320 0.003 0.000 0.218 43 A C 2.399 179.997 177.584 0.024 0.000 1.181 43 A CA 1.852 53.900 52.037 0.017 0.000 0.627 43 A CB -1.328 17.682 19.000 0.017 0.000 0.818 43 A HN 0.475 nan 8.150 nan 0.000 0.445 44 G N -0.402 108.415 108.800 0.029 0.000 2.529 44 G HA2 -0.340 3.622 3.960 0.003 0.000 0.219 44 G HA3 -0.340 3.622 3.960 0.003 0.000 0.219 44 G C 1.657 176.584 174.900 0.044 0.000 1.177 44 G CA 1.534 46.656 45.100 0.037 0.000 0.773 44 G HN 0.492 nan 8.290 nan 0.000 0.573 45 M N 0.115 119.736 119.600 0.036 0.000 2.086 45 M HA -0.039 4.443 4.480 0.003 0.000 0.261 45 M C 2.565 178.876 176.300 0.019 0.000 1.067 45 M CA 1.371 56.687 55.300 0.027 0.000 1.116 45 M CB -0.307 32.303 32.600 0.016 0.000 1.348 45 M HN 0.141 nan 8.290 nan 0.000 0.407 46 E N 0.349 120.556 120.200 0.011 0.000 2.160 46 E HA -0.187 4.165 4.350 0.003 0.000 0.195 46 E C 2.046 178.663 176.600 0.028 0.000 0.991 46 E CA 1.623 58.027 56.400 0.007 0.000 0.810 46 E CB -0.299 29.400 29.700 -0.001 0.000 0.742 46 E HN 0.557 nan 8.360 nan 0.000 0.466 47 A N 1.171 124.015 122.820 0.041 0.000 1.874 47 A HA -0.015 4.307 4.320 0.003 0.000 0.214 47 A C 2.273 179.907 177.584 0.084 0.000 1.189 47 A CA 0.434 52.502 52.037 0.051 0.000 0.615 47 A CB -0.554 18.472 19.000 0.044 0.000 0.830 47 A HN 0.166 nan 8.150 nan 0.000 0.443 48 L N -0.456 120.833 121.223 0.110 0.000 1.994 48 L HA -0.226 4.116 4.340 0.003 0.000 0.208 48 L C 2.508 179.561 176.870 0.305 0.000 1.071 48 L CA 1.731 56.686 54.840 0.192 0.000 0.745 48 L CB -0.387 41.794 42.059 0.204 0.000 0.892 48 L HN 0.488 nan 8.230 nan 0.000 0.431 49 C N -0.185 119.225 119.300 0.183 0.000 2.432 49 C HA -0.122 4.340 4.460 0.003 0.000 0.282 49 C C 2.431 177.511 174.990 0.149 0.000 1.388 49 C CA 0.375 59.447 59.018 0.091 0.000 1.777 49 C CB -0.886 26.775 27.740 -0.131 0.000 1.882 49 C HN 0.503 nan 8.230 nan 0.000 0.520 50 E N 0.596 120.870 120.200 0.122 0.000 2.204 50 E HA -0.195 4.157 4.350 0.003 0.000 0.195 50 E C 2.313 178.986 176.600 0.122 0.000 0.990 50 E CA 0.815 57.272 56.400 0.094 0.000 0.821 50 E CB -0.068 29.668 29.700 0.059 0.000 0.750 50 E HN 0.724 nan 8.360 nan 0.000 0.477 51 R N -0.130 120.472 120.500 0.170 0.000 2.297 51 R HA 0.069 4.410 4.340 0.003 0.000 0.197 51 R C 0.068 176.405 176.300 0.061 0.000 0.943 51 R CA -0.119 56.037 56.100 0.093 0.000 1.038 51 R CB -0.117 30.213 30.300 0.051 0.000 0.957 51 R HN -0.100 nan 8.270 nan 0.000 0.484 52 F N 3.663 123.621 119.950 0.013 0.000 2.471 52 F HA 0.231 4.759 4.527 0.003 0.000 0.353 52 F C -1.471 174.301 175.800 -0.046 0.000 1.113 52 F CA -2.332 55.661 58.000 -0.012 0.000 1.262 52 F CB 0.638 39.629 39.000 -0.016 0.000 1.146 52 F HN 0.004 nan 8.300 nan 0.000 0.578 53 P HA 0.199 nan 4.420 nan 0.000 0.282 53 P C -0.916 176.386 177.300 0.003 0.000 1.274 53 P CA -0.370 62.732 63.100 0.004 0.000 0.770 53 P CB 0.747 32.416 31.700 -0.051 0.000 0.867 54 R N 2.135 122.631 120.500 -0.007 0.000 2.539 54 R HA 0.454 4.796 4.340 0.003 0.000 0.275 54 R C 0.570 176.848 176.300 -0.036 0.000 1.077 54 R CA -0.410 55.674 56.100 -0.025 0.000 1.097 54 R CB 0.429 30.713 30.300 -0.026 0.000 1.018 54 R HN 0.508 nan 8.270 nan 0.000 0.483 55 A N 2.477 125.269 122.820 -0.047 0.000 2.522 55 A HA -0.021 4.301 4.320 0.003 0.000 0.256 55 A C 0.130 177.688 177.584 -0.042 0.000 1.086 55 A CA -0.016 51.992 52.037 -0.047 0.000 0.763 55 A CB -0.146 18.821 19.000 -0.054 0.000 1.024 55 A HN 0.780 nan 8.150 nan 0.000 0.502 56 E N 1.452 121.630 120.200 -0.038 0.000 2.452 56 E HA 0.280 4.632 4.350 0.003 0.000 0.261 56 E C 1.375 177.954 176.600 -0.035 0.000 0.987 56 E CA 1.205 57.584 56.400 -0.034 0.000 0.926 56 E CB 0.140 29.822 29.700 -0.030 0.000 0.934 56 E HN 1.344 nan 8.360 nan 0.000 0.452 57 G N 2.493 111.272 108.800 -0.034 0.000 2.195 57 G HA2 -0.276 3.686 3.960 0.003 0.000 0.246 57 G HA3 -0.276 3.686 3.960 0.003 0.000 0.246 57 G C 0.099 174.973 174.900 -0.042 0.000 0.984 57 G CA 0.127 45.206 45.100 -0.035 0.000 0.633 57 G HN 0.628 nan 8.290 nan 0.000 0.525 58 V N 1.999 121.884 119.914 -0.048 0.000 2.385 58 V HA 0.569 4.691 4.120 0.003 0.000 0.269 58 V C 0.427 176.484 176.094 -0.063 0.000 1.043 58 V CA -0.527 61.737 62.300 -0.061 0.000 0.906 58 V CB 0.911 32.693 31.823 -0.068 0.000 0.995 58 V HN 0.348 nan 8.190 nan 0.000 0.467 59 E N 6.316 126.474 120.200 -0.070 0.000 2.319 59 E HA 0.513 4.865 4.350 0.003 0.000 0.268 59 E C -1.055 175.495 176.600 -0.083 0.000 1.050 59 E CA -0.565 55.795 56.400 -0.067 0.000 0.878 59 E CB 1.718 31.380 29.700 -0.064 0.000 1.066 59 E HN 0.635 nan 8.360 nan 0.000 0.406 60 L N 1.842 123.022 121.223 -0.071 0.000 2.372 60 L HA 0.391 4.733 4.340 0.003 0.000 0.274 60 L C -0.553 176.277 176.870 -0.067 0.000 0.988 60 L CA -0.700 54.095 54.840 -0.075 0.000 0.833 60 L CB 1.765 43.791 42.059 -0.056 0.000 1.236 60 L HN 0.418 nan 8.230 nan 0.000 0.410 61 T N 4.034 118.536 114.554 -0.086 0.000 2.807 61 T HA 0.571 4.923 4.350 0.003 0.000 0.279 61 T C -0.077 174.598 174.700 -0.042 0.000 0.993 61 T CA -0.512 61.548 62.100 -0.067 0.000 0.970 61 T CB 1.591 70.403 68.868 -0.094 0.000 0.950 61 T HN 0.301 nan 8.240 nan 0.000 0.441 62 L N 2.996 124.211 121.223 -0.012 0.000 2.276 62 L HA 0.728 5.070 4.340 0.003 0.000 0.286 62 L C 0.692 177.583 176.870 0.035 0.000 1.061 62 L CA -0.396 54.452 54.840 0.012 0.000 0.807 62 L CB 1.064 43.129 42.059 0.011 0.000 1.177 62 L HN 0.707 nan 8.230 nan 0.000 0.429 63 T N 0.932 115.527 114.554 0.069 0.000 2.646 63 T HA 0.317 4.669 4.350 0.003 0.000 0.297 63 T C -2.243 172.543 174.700 0.144 0.000 1.363 63 T CA -0.505 61.661 62.100 0.110 0.000 1.056 63 T CB 1.618 70.571 68.868 0.142 0.000 1.779 63 T HN 0.885 nan 8.240 nan 0.000 0.459 64 D N 0.512 121.024 120.400 0.188 0.000 2.602 64 D HA 0.495 5.137 4.640 0.003 0.000 0.236 64 D C -1.445 174.962 176.300 0.179 0.000 1.209 64 D CA -0.572 53.526 54.000 0.164 0.000 0.831 64 D CB 1.538 42.398 40.800 0.101 0.000 1.478 64 D HN 0.556 nan 8.370 nan 0.000 0.438 65 L N 0.405 121.702 121.223 0.124 0.000 2.409 65 L HA 0.477 4.819 4.340 0.003 0.000 0.272 65 L C 1.109 177.992 176.870 0.023 0.000 0.980 65 L CA -0.582 54.282 54.840 0.039 0.000 0.826 65 L CB 2.054 44.117 42.059 0.007 0.000 1.268 65 L HN 0.920 nan 8.230 nan 0.000 0.407 66 G N 2.090 110.883 108.800 -0.011 0.000 2.416 66 G HA2 -0.186 3.776 3.960 0.003 0.000 0.301 66 G HA3 -0.186 3.776 3.960 0.003 0.000 0.301 66 G C 1.021 175.928 174.900 0.012 0.000 0.985 66 G CA 0.994 46.089 45.100 -0.008 0.000 0.934 66 G HN 1.412 nan 8.290 nan 0.000 0.513 67 G N -3.256 105.560 108.800 0.027 0.000 2.168 67 G HA2 -0.089 3.873 3.960 0.003 0.000 0.263 67 G HA3 -0.089 3.873 3.960 0.003 0.000 0.263 67 G C 0.419 175.345 174.900 0.043 0.000 0.977 67 G CA 0.578 45.698 45.100 0.034 0.000 0.659 67 G HN 1.627 nan 8.290 nan 0.000 0.533 68 V N 2.506 122.451 119.914 0.053 0.000 2.432 68 V HA 0.439 4.561 4.120 0.003 0.000 0.275 68 V C -1.334 174.816 176.094 0.092 0.000 1.043 68 V CA -1.566 60.775 62.300 0.067 0.000 0.925 68 V CB 1.427 33.293 31.823 0.071 0.000 0.985 68 V HN 0.157 nan 8.190 nan 0.000 0.466 69 P HA 0.272 nan 4.420 nan 0.000 0.269 69 P C -0.614 176.767 177.300 0.136 0.000 1.209 69 P CA -0.115 63.044 63.100 0.098 0.000 0.776 69 P CB 0.494 32.234 31.700 0.067 0.000 0.876 70 C N 1.167 120.563 119.300 0.160 0.000 3.239 70 C HA 0.672 5.134 4.460 0.003 0.000 0.317 70 C C -0.701 174.376 174.990 0.144 0.000 1.310 70 C CA -1.070 58.066 59.018 0.195 0.000 1.371 70 C CB 0.358 28.287 27.740 0.316 0.000 1.714 70 C HN 0.444 nan 8.230 nan 0.000 0.473 71 I N 2.138 122.774 120.570 0.110 0.000 2.321 71 I HA 0.502 4.673 4.170 0.003 0.000 0.291 71 I C 0.368 176.474 176.117 -0.019 0.000 0.998 71 I CA -0.230 61.089 61.300 0.033 0.000 1.227 71 I CB 1.039 39.044 38.000 0.007 0.000 1.368 71 I HN 0.719 nan 8.210 nan 0.000 0.466 72 R N 6.033 126.451 120.500 -0.138 0.000 2.407 72 R HA 0.490 4.832 4.340 0.003 0.000 0.303 72 R C -1.130 174.993 176.300 -0.294 0.000 0.981 72 R CA -0.468 55.409 56.100 -0.371 0.000 0.905 72 R CB 1.131 31.055 30.300 -0.627 0.000 1.099 72 R HN 0.628 nan 8.270 nan 0.000 0.459 73 Q N 2.241 121.859 119.800 -0.304 0.000 2.285 73 Q HA 0.674 5.016 4.340 0.003 0.000 0.269 73 Q C -1.644 174.239 176.000 -0.195 0.000 1.030 73 Q CA -0.900 54.786 55.803 -0.196 0.000 0.788 73 Q CB 2.502 31.156 28.738 -0.140 0.000 1.266 73 Q HN 0.705 nan 8.270 nan 0.000 0.438 74 A N 1.046 123.774 122.820 -0.154 0.000 2.605 74 A HA 0.728 5.050 4.320 0.003 0.000 0.294 74 A C -0.248 177.282 177.584 -0.091 0.000 1.062 74 A CA -0.715 51.245 52.037 -0.127 0.000 0.682 74 A CB 1.198 20.109 19.000 -0.148 0.000 1.278 74 A HN 0.672 nan 8.150 nan 0.000 0.410 75 T N -1.414 113.097 114.554 -0.072 0.000 2.729 75 T HA 0.390 4.742 4.350 0.003 0.000 0.298 75 T C -0.008 174.662 174.700 -0.050 0.000 1.013 75 T CA 0.180 62.248 62.100 -0.055 0.000 0.957 75 T CB 0.372 69.215 68.868 -0.043 0.000 1.130 75 T HN 0.374 nan 8.240 nan 0.000 0.526 76 D N -0.096 120.281 120.400 -0.038 0.000 2.676 76 D HA 0.336 4.978 4.640 0.003 0.000 0.239 76 D C 1.095 177.380 176.300 -0.025 0.000 1.213 76 D CA 0.160 54.142 54.000 -0.030 0.000 0.835 76 D CB -0.536 40.250 40.800 -0.024 0.000 1.009 76 D HN 0.824 nan 8.370 nan 0.000 0.479 77 G N -1.012 107.770 108.800 -0.029 0.000 3.934 77 G HA2 0.242 4.203 3.960 0.003 0.000 0.212 77 G HA3 0.242 4.203 3.960 0.003 0.000 0.212 77 G C 0.486 175.370 174.900 -0.026 0.000 1.126 77 G CA 0.179 45.266 45.100 -0.022 0.000 0.877 77 G HN 0.333 nan 8.290 nan 0.000 0.556 78 A N 1.015 123.811 122.820 -0.040 0.000 2.567 78 A HA 0.531 4.853 4.320 0.003 0.000 0.240 78 A C 1.383 178.943 177.584 -0.040 0.000 1.053 78 A CA 0.900 52.906 52.037 -0.052 0.000 0.755 78 A CB 0.029 18.980 19.000 -0.082 0.000 0.978 78 A HN 0.872 nan 8.150 nan 0.000 0.507 79 G N 0.810 109.589 108.800 -0.035 0.000 2.529 79 G HA2 0.423 4.385 3.960 0.003 0.000 0.234 79 G HA3 0.423 4.385 3.960 0.003 0.000 0.234 79 G C 0.973 175.857 174.900 -0.026 0.000 1.527 79 G CA 0.262 45.350 45.100 -0.019 0.000 1.062 79 G HN 1.591 nan 8.290 nan 0.000 0.558 80 A N -1.060 121.762 122.820 0.004 0.000 2.423 80 A HA 0.707 5.029 4.320 0.003 0.000 0.246 80 A C 1.192 178.815 177.584 0.064 0.000 1.278 80 A CA 0.847 52.914 52.037 0.050 0.000 0.903 80 A CB -0.559 18.496 19.000 0.092 0.000 0.997 80 A HN 1.198 nan 8.150 nan 0.000 0.510 81 A N 0.574 123.384 122.820 -0.016 0.000 2.407 81 A HA 0.534 4.856 4.320 0.003 0.000 0.248 81 A C -0.134 177.379 177.584 -0.117 0.000 1.082 81 A CA 0.135 52.179 52.037 0.012 0.000 0.785 81 A CB 0.081 19.084 19.000 0.005 0.000 1.020 81 A HN 0.561 nan 8.150 nan 0.000 0.489 82 H N 0.657 119.815 119.070 0.146 0.000 2.806 82 H HA 0.492 5.050 4.556 0.003 0.000 0.367 82 H C -1.251 174.202 175.328 0.210 0.000 1.136 82 H CA -0.319 55.871 56.048 0.238 0.000 1.178 82 H CB 1.734 31.647 29.762 0.251 0.000 1.718 82 H HN 0.543 nan 8.280 nan 0.000 0.540 83 I N 3.542 124.341 120.570 0.382 0.000 2.436 83 I HA 0.081 4.253 4.170 0.003 0.000 0.289 83 I C -0.721 175.591 176.117 0.325 0.000 1.010 83 I CA -0.879 60.584 61.300 0.271 0.000 1.098 83 I CB 2.231 40.353 38.000 0.203 0.000 1.266 83 I HN 0.121 nan 8.210 nan 0.000 0.434 84 L N 8.027 129.339 121.223 0.149 0.000 2.257 84 L HA 0.419 4.761 4.340 0.003 0.000 0.290 84 L C -1.423 175.342 176.870 -0.175 0.000 1.044 84 L CA -0.209 54.698 54.840 0.112 0.000 0.810 84 L CB 0.537 42.639 42.059 0.071 0.000 1.193 84 L HN 0.419 nan 8.230 nan 0.000 0.425 85 Y N 5.567 125.838 120.300 -0.048 0.000 2.341 85 Y HA 0.619 5.171 4.550 0.003 0.000 0.338 85 Y C -1.283 174.719 175.900 0.170 0.000 0.965 85 Y CA -0.866 57.164 58.100 -0.116 0.000 1.108 85 Y CB 1.245 39.720 38.460 0.025 0.000 1.180 85 Y HN 0.462 nan 8.280 nan 0.000 0.458 86 F N 5.810 125.556 119.950 -0.341 0.000 2.359 86 F HA 0.234 4.764 4.527 0.004 0.000 0.369 86 F C 0.524 176.178 175.800 -0.243 0.000 1.084 86 F CA -1.471 56.430 58.000 -0.166 0.000 1.096 86 F CB -0.404 38.424 39.000 -0.288 0.000 1.335 86 F HN 0.573 nan 8.300 nan 0.000 0.457 87 H N 0.299 119.539 119.070 0.284 0.000 3.025 87 H HA 0.311 4.868 4.556 0.003 0.000 0.365 87 H C 0.097 175.356 175.328 -0.115 0.000 1.204 87 H CA 0.494 56.447 56.048 -0.158 0.000 1.406 87 H CB 0.718 30.126 29.762 -0.590 0.000 1.355 87 H HN 0.645 nan 8.280 nan 0.000 0.610 88 G N -1.558 107.190 108.800 -0.087 0.000 2.990 88 G HA2 0.484 4.446 3.960 0.003 0.000 0.208 88 G HA3 0.484 4.446 3.960 0.003 0.000 0.208 88 G C 0.316 175.379 174.900 0.272 0.000 1.334 88 G CA -0.699 44.450 45.100 0.081 0.000 1.024 88 G HN 1.322 nan 8.290 nan 0.000 0.574 89 G N -2.480 106.443 108.800 0.206 0.000 2.247 89 G HA2 0.391 4.353 3.960 0.003 0.000 0.111 89 G HA3 0.391 4.353 3.960 0.003 0.000 0.111 89 G C 1.138 176.120 174.900 0.138 0.000 1.045 89 G CA 0.755 45.976 45.100 0.202 0.000 0.715 89 G HN 2.432 nan 8.290 nan 0.000 0.485 90 G N -0.829 108.028 108.800 0.094 0.000 2.155 90 G HA2 -0.189 3.773 3.960 0.003 0.000 0.257 90 G HA3 -0.189 3.773 3.960 0.003 0.000 0.257 90 G C 0.849 175.886 174.900 0.227 0.000 0.983 90 G CA 1.368 46.576 45.100 0.180 0.000 0.676 90 G HN 2.032 nan 8.290 nan 0.000 0.528 91 Y N -2.946 117.409 120.300 0.091 0.000 4.894 91 Y HA -0.366 4.185 4.550 0.003 0.000 0.270 91 Y C 2.014 177.988 175.900 0.123 0.000 0.930 91 Y CA 2.050 60.142 58.100 -0.014 0.000 1.814 91 Y CB -1.751 36.405 38.460 -0.505 0.000 1.235 91 Y HN 0.872 nan 8.280 nan 0.000 0.480 92 I N -2.264 118.457 120.570 0.251 0.000 4.139 92 I HA 0.434 4.606 4.170 0.003 0.000 0.335 92 I C 0.855 177.061 176.117 0.148 0.000 1.327 92 I CA 0.620 62.043 61.300 0.206 0.000 1.112 92 I CB 0.870 38.983 38.000 0.189 0.000 1.058 92 I HN 0.115 nan 8.210 nan 0.000 0.396 93 S N -0.039 115.747 115.700 0.144 0.000 2.727 93 S HA 0.819 5.291 4.470 0.003 0.000 0.278 93 S C 0.003 174.670 174.600 0.112 0.000 1.186 93 S CA -0.154 58.106 58.200 0.100 0.000 0.836 93 S CB 1.100 64.354 63.200 0.090 0.000 1.186 93 S HN 1.259 nan 8.310 nan 0.000 0.499 94 G N 0.058 108.870 108.800 0.020 0.000 2.758 94 G HA2 0.396 4.358 3.960 0.003 0.000 0.686 94 G HA3 0.396 4.358 3.960 0.003 0.000 0.686 94 G C -0.242 174.312 174.900 -0.578 0.000 1.389 94 G CA 0.254 45.270 45.100 -0.139 0.000 0.845 94 G HN 2.389 nan 8.290 nan 0.000 0.572 95 S N -0.166 114.987 115.700 -0.911 0.000 2.672 95 S HA 0.824 5.296 4.470 0.003 0.000 0.271 95 S C -2.275 171.941 174.600 -0.641 0.000 1.171 95 S CA -0.288 57.414 58.200 -0.829 0.000 0.817 95 S CB 1.967 64.984 63.200 -0.306 0.000 1.150 95 S HN 0.468 nan 8.310 nan 0.000 0.478 96 P HA 0.007 nan 4.420 nan 0.000 0.218 96 P C 1.377 178.658 177.300 -0.031 0.000 1.148 96 P CA 1.389 64.473 63.100 -0.028 0.000 0.822 96 P CB -0.066 31.657 31.700 0.038 0.000 0.784 97 S N -0.977 114.688 115.700 -0.060 0.000 2.368 97 S HA -0.123 4.348 4.470 0.003 0.000 0.224 97 S C 1.963 176.541 174.600 -0.036 0.000 1.029 97 S CA 1.922 60.099 58.200 -0.040 0.000 0.988 97 S CB -1.290 61.886 63.200 -0.039 0.000 0.838 97 S HN 0.389 nan 8.310 nan 0.000 0.462 98 T N -0.210 114.324 114.554 -0.034 0.000 2.788 98 T HA -0.116 4.236 4.350 0.003 0.000 0.268 98 T C 1.215 175.862 174.700 -0.089 0.000 1.044 98 T CA 1.170 63.245 62.100 -0.042 0.000 1.139 98 T CB -0.569 68.297 68.868 -0.003 0.000 0.867 98 T HN 0.560 nan 8.240 nan 0.000 0.454 99 H N 0.405 119.383 119.070 -0.152 0.000 2.517 99 H HA 0.373 4.930 4.556 0.003 0.000 0.282 99 H C 1.672 176.884 175.328 -0.193 0.000 1.023 99 H CA -0.234 55.718 56.048 -0.160 0.000 1.169 99 H CB 0.113 29.838 29.762 -0.061 0.000 1.454 99 H HN 0.326 nan 8.280 nan 0.000 0.556 100 L N 0.220 121.404 121.223 -0.064 0.000 2.079 100 L HA -0.210 4.132 4.340 0.003 0.000 0.210 100 L C 2.429 179.231 176.870 -0.115 0.000 1.081 100 L CA 0.776 55.561 54.840 -0.092 0.000 0.752 100 L CB -0.498 41.525 42.059 -0.061 0.000 0.896 100 L HN 0.124 nan 8.230 nan 0.000 0.433 101 V N -0.141 119.699 119.914 -0.124 0.000 2.277 101 V HA -0.348 3.773 4.120 0.003 0.000 0.255 101 V C 2.252 178.255 176.094 -0.151 0.000 1.074 101 V CA 2.415 64.645 62.300 -0.118 0.000 1.058 101 V CB -0.757 30.947 31.823 -0.199 0.000 0.656 101 V HN 0.410 nan 8.190 nan 0.000 0.449 102 L N 0.509 121.608 121.223 -0.207 0.000 2.262 102 L HA 0.036 4.378 4.340 0.003 0.000 0.197 102 L C 2.650 179.369 176.870 -0.251 0.000 1.073 102 L CA 2.377 57.082 54.840 -0.225 0.000 0.800 102 L CB -0.943 40.969 42.059 -0.244 0.000 0.987 102 L HN 0.528 nan 8.230 nan 0.000 0.470 103 T N -3.455 110.907 114.554 -0.320 0.000 2.915 103 T HA -0.161 4.191 4.350 0.003 0.000 0.269 103 T C 1.770 176.339 174.700 -0.219 0.000 1.071 103 T CA 1.578 63.439 62.100 -0.399 0.000 1.132 103 T CB -1.305 67.269 68.868 -0.489 0.000 0.878 103 T HN 0.549 nan 8.240 nan 0.000 0.479 104 T N -0.560 113.897 114.554 -0.161 0.000 2.951 104 T HA -0.029 4.322 4.350 0.003 0.000 0.268 104 T C 2.067 176.710 174.700 -0.096 0.000 1.073 104 T CA 0.452 62.484 62.100 -0.114 0.000 1.134 104 T CB -0.320 68.494 68.868 -0.090 0.000 0.884 104 T HN 0.212 nan 8.240 nan 0.000 0.479 105 Q N 0.950 120.690 119.800 -0.101 0.000 2.123 105 Q HA 0.168 4.510 4.340 0.003 0.000 0.199 105 Q C 2.496 178.455 176.000 -0.067 0.000 0.966 105 Q CA 0.933 56.689 55.803 -0.078 0.000 0.845 105 Q CB -0.474 28.214 28.738 -0.083 0.000 0.907 105 Q HN 0.543 nan 8.270 nan 0.000 0.439 106 L N 0.144 121.315 121.223 -0.086 0.000 2.027 106 L HA -0.160 4.182 4.340 0.003 0.000 0.206 106 L C 2.517 179.366 176.870 -0.036 0.000 1.074 106 L CA 1.087 55.895 54.840 -0.052 0.000 0.745 106 L CB -0.735 41.289 42.059 -0.058 0.000 0.898 106 L HN 0.107 nan 8.230 nan 0.000 0.433 107 A N 0.425 123.209 122.820 -0.061 0.000 1.851 107 A HA -0.302 4.020 4.320 0.003 0.000 0.216 107 A C 2.400 179.955 177.584 -0.047 0.000 1.195 107 A CA 2.332 54.334 52.037 -0.057 0.000 0.622 107 A CB -0.605 18.344 19.000 -0.085 0.000 0.831 107 A HN 0.346 nan 8.150 nan 0.000 0.444 108 K N -0.740 119.630 120.400 -0.050 0.000 2.032 108 K HA -0.217 4.104 4.320 0.003 0.000 0.209 108 K C 2.259 178.847 176.600 -0.021 0.000 1.048 108 K CA 1.871 58.134 56.287 -0.039 0.000 0.927 108 K CB -0.233 32.243 32.500 -0.039 0.000 0.712 108 K HN 0.620 nan 8.250 nan 0.000 0.441 109 Q N -0.295 119.497 119.800 -0.013 0.000 2.230 109 Q HA -0.035 4.307 4.340 0.003 0.000 0.202 109 Q C 1.948 177.961 176.000 0.022 0.000 0.963 109 Q CA 1.314 57.121 55.803 0.008 0.000 0.866 109 Q CB 0.273 29.020 28.738 0.016 0.000 0.931 109 Q HN 0.252 nan 8.270 nan 0.000 0.452 110 S N 0.344 116.054 115.700 0.016 0.000 2.453 110 S HA -0.049 4.423 4.470 0.003 0.000 0.231 110 S C 0.614 175.217 174.600 0.004 0.000 1.005 110 S CA 0.491 58.703 58.200 0.021 0.000 0.949 110 S CB 0.130 63.344 63.200 0.024 0.000 0.774 110 S HN 0.328 nan 8.310 nan 0.000 0.510 111 S N 0.649 116.343 115.700 -0.010 0.000 3.631 111 S HA -0.151 4.321 4.470 0.003 0.000 0.366 111 S C -0.058 174.518 174.600 -0.041 0.000 0.993 111 S CA 0.344 58.529 58.200 -0.025 0.000 1.167 111 S CB -1.987 61.203 63.200 -0.017 0.000 0.909 111 S HN 0.801 nan 8.310 nan 0.000 0.478 112 A N 0.247 123.039 122.820 -0.047 0.000 2.387 112 A HA 0.823 5.144 4.320 0.003 0.000 0.303 112 A C 0.195 177.710 177.584 -0.114 0.000 1.145 112 A CA -0.646 51.347 52.037 -0.075 0.000 0.801 112 A CB 1.112 20.102 19.000 -0.016 0.000 1.342 112 A HN 0.301 nan 8.150 nan 0.000 0.440 113 T N 1.769 116.209 114.554 -0.191 0.000 2.727 113 T HA 0.408 4.760 4.350 0.003 0.000 0.298 113 T C -0.184 174.454 174.700 -0.103 0.000 0.942 113 T CA 0.217 62.183 62.100 -0.224 0.000 0.997 113 T CB -0.255 68.433 68.868 -0.299 0.000 0.917 113 T HN 0.480 nan 8.240 nan 0.000 0.487 114 L N 4.346 125.495 121.223 -0.123 0.000 2.312 114 L HA 0.586 4.928 4.340 0.003 0.000 0.281 114 L C -1.306 175.533 176.870 -0.052 0.000 1.070 114 L CA -0.713 54.144 54.840 0.029 0.000 0.805 114 L CB 0.674 42.740 42.059 0.011 0.000 1.174 114 L HN 0.658 nan 8.230 nan 0.000 0.434 115 W N 4.253 125.640 121.300 0.145 0.000 2.336 115 W HA 0.399 5.061 4.660 0.003 0.000 0.315 115 W C -0.061 176.586 176.519 0.213 0.000 1.016 115 W CA -0.513 56.931 57.345 0.165 0.000 1.318 115 W CB 1.551 31.123 29.460 0.187 0.000 1.247 115 W HN 0.352 nan 8.180 nan 0.000 0.414 116 S N 3.969 119.873 115.700 0.340 0.000 2.422 116 S HA 0.469 4.941 4.470 0.003 0.000 0.298 116 S C -0.695 174.128 174.600 0.372 0.000 1.118 116 S CA -0.545 57.872 58.200 0.361 0.000 1.083 116 S CB 0.032 63.354 63.200 0.205 0.000 0.971 116 S HN 0.400 nan 8.310 nan 0.000 0.478 117 L N 4.613 126.120 121.223 0.473 0.000 2.326 117 L HA 0.467 4.809 4.340 0.003 0.000 0.278 117 L C -0.071 176.977 176.870 0.297 0.000 1.092 117 L CA 0.112 55.182 54.840 0.385 0.000 0.810 117 L CB 1.271 43.570 42.059 0.400 0.000 1.153 117 L HN 0.554 nan 8.230 nan 0.000 0.439 118 D N 3.550 124.053 120.400 0.171 0.000 2.518 118 D HA 0.132 4.774 4.640 0.003 0.000 0.230 118 D C -0.872 175.436 176.300 0.013 0.000 1.138 118 D CA -0.266 53.762 54.000 0.046 0.000 0.964 118 D CB -0.259 40.560 40.800 0.033 0.000 1.011 118 D HN 0.302 nan 8.370 nan 0.000 0.517 119 Y N 0.125 120.464 120.300 0.065 0.000 2.336 119 Y HA 0.468 5.020 4.550 0.003 0.000 0.331 119 Y C 0.799 176.730 175.900 0.050 0.000 1.211 119 Y CA -1.210 56.887 58.100 -0.004 0.000 1.346 119 Y CB 0.404 38.791 38.460 -0.121 0.000 1.271 119 Y HN -0.082 nan 8.280 nan 0.000 0.538 120 R N 2.165 122.775 120.500 0.184 0.000 2.638 120 R HA 0.226 4.568 4.340 0.003 0.000 0.268 120 R C -0.682 175.757 176.300 0.231 0.000 1.006 120 R CA 0.216 56.401 56.100 0.142 0.000 1.088 120 R CB -0.028 30.341 30.300 0.115 0.000 0.950 120 R HN 0.711 nan 8.270 nan 0.000 0.419 121 L N 1.584 122.903 121.223 0.161 0.000 2.332 121 L HA 0.635 4.977 4.340 0.003 0.000 0.269 121 L C 0.332 177.336 176.870 0.224 0.000 1.016 121 L CA -1.214 53.758 54.840 0.219 0.000 0.809 121 L CB 1.666 43.806 42.059 0.134 0.000 1.280 121 L HN 0.656 nan 8.230 nan 0.000 0.447 122 A N 1.278 124.272 122.820 0.289 0.000 2.271 122 A HA 0.589 4.910 4.320 0.003 0.000 0.288 122 A C -2.010 175.685 177.584 0.186 0.000 1.094 122 A CA -1.283 50.907 52.037 0.255 0.000 0.828 122 A CB 0.147 19.367 19.000 0.366 0.000 1.091 122 A HN 0.598 nan 8.150 nan 0.000 0.493 123 P HA -0.007 nan 4.420 nan 0.000 0.245 123 P C 0.769 178.124 177.300 0.093 0.000 1.206 123 P CA 0.673 63.845 63.100 0.120 0.000 0.781 123 P CB 0.207 31.963 31.700 0.093 0.000 0.994 124 E N 0.340 120.594 120.200 0.090 0.000 2.427 124 E HA -0.052 4.300 4.350 0.003 0.000 0.196 124 E C -0.190 176.448 176.600 0.064 0.000 1.028 124 E CA 0.558 56.998 56.400 0.066 0.000 0.864 124 E CB -0.629 29.106 29.700 0.058 0.000 0.813 124 E HN 0.317 nan 8.360 nan 0.000 0.514 125 N N 1.779 120.532 118.700 0.089 0.000 2.732 125 N HA 0.228 4.969 4.740 0.003 0.000 0.247 125 N C -2.886 172.692 175.510 0.113 0.000 1.305 125 N CA -1.266 51.832 53.050 0.081 0.000 0.762 125 N CB 1.987 40.527 38.487 0.089 0.000 1.361 125 N HN -0.027 nan 8.380 nan 0.000 0.545 126 P HA 0.043 nan 4.420 nan 0.000 0.275 126 P C -0.445 176.794 177.300 -0.102 0.000 1.270 126 P CA -0.401 62.703 63.100 0.007 0.000 0.791 126 P CB 0.578 32.259 31.700 -0.032 0.000 1.089 127 F N 2.277 121.868 119.950 -0.598 0.000 2.607 127 F HA 0.152 4.681 4.527 0.002 0.000 0.374 127 F C -1.552 174.071 175.800 -0.294 0.000 1.104 127 F CA -1.191 56.433 58.000 -0.626 0.000 1.296 127 F CB 0.119 38.521 39.000 -0.996 0.000 1.085 127 F HN 0.242 nan 8.300 nan 0.000 0.584 128 P HA 0.213 nan 4.420 nan 0.000 0.262 128 P C 0.366 177.407 177.300 -0.431 0.000 1.651 128 P CA 0.421 62.782 63.100 -1.232 0.000 1.119 128 P CB 0.363 31.269 31.700 -1.322 0.000 1.552 129 A N 1.480 124.184 122.820 -0.194 0.000 1.883 129 A HA -0.112 4.210 4.320 0.003 0.000 0.217 129 A C 2.336 179.933 177.584 0.021 0.000 1.186 129 A CA 2.217 54.224 52.037 -0.051 0.000 0.624 129 A CB -1.320 17.697 19.000 0.029 0.000 0.822 129 A HN 0.289 nan 8.150 nan 0.000 0.444 130 A N -0.881 122.019 122.820 0.134 0.000 1.898 130 A HA 0.051 4.373 4.320 0.003 0.000 0.216 130 A C 2.226 179.758 177.584 -0.086 0.000 1.181 130 A CA 1.640 53.742 52.037 0.109 0.000 0.620 130 A CB -0.921 18.191 19.000 0.187 0.000 0.819 130 A HN 0.400 nan 8.150 nan 0.000 0.442 131 V N 0.677 120.573 119.914 -0.031 0.000 2.407 131 V HA -0.248 3.873 4.120 0.003 0.000 0.248 131 V C 2.140 178.174 176.094 -0.101 0.000 1.055 131 V CA 2.322 64.583 62.300 -0.066 0.000 1.049 131 V CB -0.702 31.136 31.823 0.025 0.000 0.662 131 V HN 0.510 nan 8.190 nan 0.000 0.455 132 D N -0.273 120.062 120.400 -0.110 0.000 2.144 132 D HA -0.138 4.504 4.640 0.003 0.000 0.200 132 D C 1.912 178.175 176.300 -0.061 0.000 0.978 132 D CA 1.233 55.179 54.000 -0.089 0.000 0.833 132 D CB -0.187 40.551 40.800 -0.103 0.000 0.961 132 D HN 0.431 nan 8.370 nan 0.000 0.470 133 D N 0.129 120.496 120.400 -0.056 0.000 2.097 133 D HA -0.099 4.542 4.640 0.003 0.000 0.197 133 D C 2.308 178.560 176.300 -0.080 0.000 0.984 133 D CA 0.508 54.488 54.000 -0.033 0.000 0.826 133 D CB -0.488 40.326 40.800 0.023 0.000 0.973 133 D HN 0.200 nan 8.370 nan 0.000 0.460 134 C N 0.504 119.677 119.300 -0.211 0.000 2.413 134 C HA -0.112 4.350 4.460 0.003 0.000 0.276 134 C C 2.974 177.940 174.990 -0.041 0.000 1.236 134 C CA 0.416 59.238 59.018 -0.326 0.000 1.735 134 C CB -0.908 26.421 27.740 -0.686 0.000 2.031 134 C HN 0.175 nan 8.230 nan 0.000 0.474 135 V N 1.472 121.376 119.914 -0.017 0.000 2.358 135 V HA -0.164 3.958 4.120 0.003 0.000 0.246 135 V C 2.746 178.885 176.094 0.074 0.000 1.047 135 V CA 2.044 64.385 62.300 0.068 0.000 1.035 135 V CB -1.469 30.379 31.823 0.042 0.000 0.658 135 V HN 0.584 nan 8.190 nan 0.000 0.452 136 A N 0.391 123.224 122.820 0.021 0.000 1.917 136 A HA -0.229 4.093 4.320 0.003 0.000 0.219 136 A C 2.422 180.017 177.584 0.017 0.000 1.182 136 A CA 2.564 54.607 52.037 0.009 0.000 0.633 136 A CB -0.840 18.158 19.000 -0.004 0.000 0.819 136 A HN 0.606 nan 8.150 nan 0.000 0.448 137 A N -1.884 120.962 122.820 0.044 0.000 1.898 137 A HA -0.084 4.238 4.320 0.003 0.000 0.216 137 A C 2.149 179.770 177.584 0.061 0.000 1.181 137 A CA 1.468 53.539 52.037 0.056 0.000 0.620 137 A CB -0.854 18.213 19.000 0.112 0.000 0.819 137 A HN 0.727 nan 8.150 nan 0.000 0.442 138 Y N 0.142 120.443 120.300 0.003 0.000 2.165 138 Y HA -0.293 4.259 4.550 0.003 0.000 0.286 138 Y C 2.643 178.502 175.900 -0.068 0.000 1.155 138 Y CA 2.125 60.212 58.100 -0.021 0.000 1.164 138 Y CB -0.168 38.311 38.460 0.031 0.000 0.978 138 Y HN 0.293 nan 8.280 nan 0.000 0.513 139 R N 0.186 120.621 120.500 -0.110 0.000 2.097 139 R HA -0.269 4.073 4.340 0.003 0.000 0.236 139 R C 2.442 178.601 176.300 -0.236 0.000 1.135 139 R CA 1.727 57.707 56.100 -0.199 0.000 0.934 139 R CB -0.710 29.539 30.300 -0.084 0.000 0.846 139 R HN 0.476 nan 8.270 nan 0.000 0.431 140 A N 0.610 123.325 122.820 -0.175 0.000 1.908 140 A HA -0.177 4.145 4.320 0.003 0.000 0.218 140 A C 2.025 179.432 177.584 -0.294 0.000 1.181 140 A CA 1.284 53.206 52.037 -0.192 0.000 0.627 140 A CB -0.575 18.340 19.000 -0.142 0.000 0.818 140 A HN 0.373 nan 8.150 nan 0.000 0.445 141 L N -0.281 120.725 121.223 -0.361 0.000 2.141 141 L HA -0.065 4.276 4.340 0.003 0.000 0.209 141 L C 2.235 178.837 176.870 -0.445 0.000 1.094 141 L CA 1.377 55.916 54.840 -0.501 0.000 0.763 141 L CB -0.444 41.314 42.059 -0.502 0.000 0.908 141 L HN 0.415 nan 8.230 nan 0.000 0.437 142 L N -0.849 120.103 121.223 -0.451 0.000 2.012 142 L HA -0.264 4.078 4.340 0.003 0.000 0.210 142 L C 2.583 179.292 176.870 -0.268 0.000 1.073 142 L CA 1.524 56.133 54.840 -0.384 0.000 0.748 142 L CB -0.653 41.143 42.059 -0.439 0.000 0.891 142 L HN 0.246 nan 8.230 nan 0.000 0.431 143 K N -0.521 119.734 120.400 -0.241 0.000 2.020 143 K HA -0.176 4.146 4.320 0.003 0.000 0.212 143 K C 2.074 178.574 176.600 -0.165 0.000 1.050 143 K CA 2.052 58.238 56.287 -0.169 0.000 0.929 143 K CB -0.535 31.882 32.500 -0.139 0.000 0.714 143 K HN 0.268 nan 8.250 nan 0.000 0.443 144 T N 0.908 115.331 114.554 -0.219 0.000 2.821 144 T HA -0.100 4.252 4.350 0.003 0.000 0.267 144 T C 1.953 176.534 174.700 -0.198 0.000 1.046 144 T CA 1.373 63.363 62.100 -0.184 0.000 1.139 144 T CB -0.149 68.573 68.868 -0.242 0.000 0.871 144 T HN 0.359 nan 8.240 nan 0.000 0.454 145 A N 0.067 122.687 122.820 -0.333 0.000 1.970 145 A HA 0.449 4.771 4.320 0.003 0.000 0.216 145 A C 2.259 179.773 177.584 -0.118 0.000 1.170 145 A CA 1.590 53.435 52.037 -0.320 0.000 0.645 145 A CB -0.741 17.977 19.000 -0.471 0.000 0.816 145 A HN 0.691 nan 8.150 nan 0.000 0.447 146 G N -1.800 106.929 108.800 -0.119 0.000 2.358 146 G HA2 -0.194 3.768 3.960 0.003 0.000 0.224 146 G HA3 -0.194 3.768 3.960 0.003 0.000 0.224 146 G C 0.461 175.323 174.900 -0.063 0.000 1.073 146 G CA 0.715 45.773 45.100 -0.069 0.000 0.635 146 G HN 1.591 nan 8.290 nan 0.000 0.509 147 S N -0.556 115.111 115.700 -0.055 0.000 2.540 147 S HA 0.743 5.214 4.470 0.003 0.000 0.275 147 S C 1.130 175.715 174.600 -0.025 0.000 1.123 147 S CA 0.640 58.819 58.200 -0.036 0.000 0.907 147 S CB 1.464 64.660 63.200 -0.008 0.000 1.081 147 S HN 1.744 nan 8.310 nan 0.000 0.476 148 A N 2.623 125.437 122.820 -0.009 0.000 2.024 148 A HA -0.067 4.255 4.320 0.003 0.000 0.220 148 A C 1.306 178.934 177.584 0.073 0.000 1.164 148 A CA 1.880 53.954 52.037 0.061 0.000 0.643 148 A CB -0.596 18.464 19.000 0.100 0.000 0.806 148 A HN 0.830 nan 8.150 nan 0.000 0.451 149 D N -1.501 118.923 120.400 0.039 0.000 2.363 149 D HA 0.030 4.672 4.640 0.003 0.000 0.226 149 D C 1.513 177.835 176.300 0.037 0.000 1.020 149 D CA 0.661 54.678 54.000 0.028 0.000 0.892 149 D CB 0.064 40.870 40.800 0.011 0.000 0.900 149 D HN 0.341 nan 8.370 nan 0.000 0.531 150 R N -0.391 120.148 120.500 0.064 0.000 2.543 150 R HA 0.352 4.694 4.340 0.003 0.000 0.323 150 R C -0.252 176.139 176.300 0.152 0.000 1.002 150 R CA 0.015 56.175 56.100 0.099 0.000 1.106 150 R CB 0.585 30.956 30.300 0.118 0.000 1.280 150 R HN -0.009 nan 8.270 nan 0.000 0.549 151 I N 1.315 121.964 120.570 0.133 0.000 2.406 151 I HA 0.358 4.529 4.170 0.003 0.000 0.290 151 I C -0.573 175.614 176.117 0.117 0.000 0.999 151 I CA -0.922 60.478 61.300 0.167 0.000 1.124 151 I CB 1.925 40.054 38.000 0.216 0.000 1.289 151 I HN -0.151 nan 8.210 nan 0.000 0.441 152 I N 6.431 127.067 120.570 0.111 0.000 2.377 152 I HA 0.375 4.547 4.170 0.003 0.000 0.293 152 I C 0.080 176.199 176.117 0.004 0.000 0.987 152 I CA -0.650 60.692 61.300 0.071 0.000 1.185 152 I CB 1.824 39.889 38.000 0.109 0.000 1.341 152 I HN 0.291 nan 8.210 nan 0.000 0.455 153 I N 4.858 125.369 120.570 -0.099 0.000 2.428 153 I HA 0.548 4.720 4.170 0.003 0.000 0.289 153 I C 0.482 176.422 176.117 -0.295 0.000 1.019 153 I CA -0.287 60.850 61.300 -0.273 0.000 1.351 153 I CB 1.059 38.861 38.000 -0.330 0.000 1.412 153 I HN 0.622 nan 8.210 nan 0.000 0.513 154 A N 4.152 126.686 122.820 -0.476 0.000 2.520 154 A HA 0.924 5.246 4.320 0.003 0.000 0.298 154 A C -0.366 176.634 177.584 -0.973 0.000 1.051 154 A CA -0.280 51.474 52.037 -0.473 0.000 0.690 154 A CB 2.081 20.985 19.000 -0.160 0.000 1.281 154 A HN 0.934 nan 8.150 nan 0.000 0.402 155 G N 0.767 109.095 108.800 -0.786 0.000 2.601 155 G HA2 0.612 4.574 3.960 0.003 0.000 0.291 155 G HA3 0.612 4.574 3.960 0.003 0.000 0.291 155 G C -2.115 172.567 174.900 -0.363 0.000 1.456 155 G CA -0.275 44.325 45.100 -0.835 0.000 0.804 155 G HN 0.957 nan 8.290 nan 0.000 0.499 156 D N -0.399 119.892 120.400 -0.182 0.000 2.350 156 D HA 0.680 5.322 4.640 0.003 0.000 0.245 156 D C 0.633 176.924 176.300 -0.015 0.000 1.036 156 D CA 0.152 54.126 54.000 -0.044 0.000 0.848 156 D CB 1.988 42.835 40.800 0.078 0.000 1.307 156 D HN 0.773 nan 8.370 nan 0.000 0.469 157 S N 0.850 116.556 115.700 0.011 0.000 4.059 157 S HA -0.373 4.099 4.470 0.003 0.000 0.624 157 S C 1.707 176.366 174.600 0.098 0.000 2.019 157 S CA 1.978 60.265 58.200 0.146 0.000 4.197 157 S CB -1.577 61.756 63.200 0.220 0.000 0.215 157 S HN 1.188 nan 8.310 nan 0.000 0.609 158 A N 0.776 123.598 122.820 0.003 0.000 1.940 158 A HA 0.082 4.404 4.320 0.003 0.000 0.219 158 A C 2.480 179.801 177.584 -0.438 0.000 1.176 158 A CA 2.617 54.407 52.037 -0.412 0.000 0.631 158 A CB -1.589 16.807 19.000 -1.007 0.000 0.814 158 A HN 1.666 nan 8.150 nan 0.000 0.446 159 G N -0.867 107.767 108.800 -0.276 0.000 2.422 159 G HA2 0.089 4.051 3.960 0.003 0.000 0.218 159 G HA3 0.089 4.051 3.960 0.003 0.000 0.218 159 G C 1.456 176.273 174.900 -0.138 0.000 1.140 159 G CA 1.162 46.133 45.100 -0.215 0.000 0.775 159 G HN 0.691 nan 8.290 nan 0.000 0.545 160 G N 0.918 109.645 108.800 -0.122 0.000 2.418 160 G HA2 0.050 4.011 3.960 0.003 0.000 0.217 160 G HA3 0.050 4.011 3.960 0.003 0.000 0.217 160 G C 1.759 176.632 174.900 -0.045 0.000 1.158 160 G CA 1.335 46.377 45.100 -0.096 0.000 0.771 160 G HN 0.531 nan 8.290 nan 0.000 0.545 161 G N 1.001 109.793 108.800 -0.013 0.000 2.459 161 G HA2 -0.183 3.779 3.960 0.003 0.000 0.217 161 G HA3 -0.183 3.779 3.960 0.003 0.000 0.217 161 G C 1.814 176.733 174.900 0.031 0.000 1.183 161 G CA 0.775 45.884 45.100 0.016 0.000 0.776 161 G HN 0.408 nan 8.290 nan 0.000 0.552 162 L N 0.979 122.204 121.223 0.004 0.000 2.079 162 L HA -0.135 4.207 4.340 0.003 0.000 0.210 162 L C 3.349 180.307 176.870 0.147 0.000 1.081 162 L CA 1.784 56.640 54.840 0.027 0.000 0.752 162 L CB -0.614 41.331 42.059 -0.190 0.000 0.896 162 L HN 0.490 nan 8.230 nan 0.000 0.433 163 T N -3.441 111.179 114.554 0.110 0.000 2.788 163 T HA -0.185 4.167 4.350 0.003 0.000 0.268 163 T C 1.779 176.471 174.700 -0.014 0.000 1.044 163 T CA 1.967 64.070 62.100 0.005 0.000 1.139 163 T CB -0.357 68.374 68.868 -0.229 0.000 0.867 163 T HN 0.259 nan 8.240 nan 0.000 0.454 164 T N 1.708 116.255 114.554 -0.011 0.000 2.770 164 T HA 0.251 4.602 4.350 0.003 0.000 0.263 164 T C 2.475 177.183 174.700 0.013 0.000 1.039 164 T CA 1.185 63.279 62.100 -0.009 0.000 1.142 164 T CB -0.869 67.994 68.868 -0.008 0.000 0.868 164 T HN 0.582 nan 8.240 nan 0.000 0.435 165 A N 2.132 124.973 122.820 0.035 0.000 1.877 165 A HA -0.111 4.211 4.320 0.003 0.000 0.216 165 A C 2.593 180.207 177.584 0.049 0.000 1.186 165 A CA 2.209 54.277 52.037 0.052 0.000 0.620 165 A CB -1.015 18.035 19.000 0.083 0.000 0.822 165 A HN 0.595 nan 8.150 nan 0.000 0.443 166 S N -1.077 114.651 115.700 0.046 0.000 2.383 166 S HA -0.211 4.261 4.470 0.003 0.000 0.229 166 S C 1.800 176.408 174.600 0.013 0.000 1.030 166 S CA 1.983 60.202 58.200 0.032 0.000 1.002 166 S CB -0.436 62.798 63.200 0.057 0.000 0.829 166 S HN 0.290 nan 8.310 nan 0.000 0.467 167 M N 1.464 121.057 119.600 -0.012 0.000 2.254 167 M HA 0.324 4.806 4.480 0.003 0.000 0.265 167 M C 1.943 178.237 176.300 -0.010 0.000 1.066 167 M CA 0.828 56.098 55.300 -0.050 0.000 1.123 167 M CB -1.050 31.494 32.600 -0.092 0.000 1.388 167 M HN 0.306 nan 8.290 nan 0.000 0.425 168 L N -0.867 120.360 121.223 0.007 0.000 2.017 168 L HA -0.259 4.083 4.340 0.003 0.000 0.208 168 L C 2.427 179.314 176.870 0.027 0.000 1.073 168 L CA 1.277 56.129 54.840 0.019 0.000 0.745 168 L CB -0.730 41.345 42.059 0.026 0.000 0.894 168 L HN 0.186 nan 8.230 nan 0.000 0.432 169 K N 0.457 120.876 120.400 0.033 0.000 2.002 169 K HA -0.148 4.174 4.320 0.003 0.000 0.209 169 K C 2.057 178.678 176.600 0.035 0.000 1.048 169 K CA 1.688 57.995 56.287 0.033 0.000 0.930 169 K CB -0.528 31.990 32.500 0.029 0.000 0.714 169 K HN 0.219 nan 8.250 nan 0.000 0.438 170 A N 1.272 124.120 122.820 0.045 0.000 1.892 170 A HA -0.287 4.035 4.320 0.003 0.000 0.218 170 A C 2.177 179.800 177.584 0.066 0.000 1.188 170 A CA 2.300 54.384 52.037 0.078 0.000 0.631 170 A CB -0.778 18.303 19.000 0.135 0.000 0.822 170 A HN 0.474 nan 8.150 nan 0.000 0.447 171 K N -0.447 119.982 120.400 0.049 0.000 2.044 171 K HA -0.245 4.077 4.320 0.003 0.000 0.210 171 K C 2.053 178.672 176.600 0.032 0.000 1.049 171 K CA 1.919 58.230 56.287 0.040 0.000 0.927 171 K CB -0.258 32.258 32.500 0.027 0.000 0.713 171 K HN 0.620 nan 8.250 nan 0.000 0.443 172 E N 0.059 120.276 120.200 0.028 0.000 2.209 172 E HA -0.170 4.182 4.350 0.003 0.000 0.196 172 E C 0.536 177.147 176.600 0.020 0.000 0.993 172 E CA 1.154 57.567 56.400 0.022 0.000 0.819 172 E CB 0.104 29.817 29.700 0.021 0.000 0.745 172 E HN 0.339 nan 8.360 nan 0.000 0.477 173 D N -0.975 119.440 120.400 0.025 0.000 2.319 173 D HA 0.081 4.723 4.640 0.003 0.000 0.230 173 D C 0.839 177.152 176.300 0.021 0.000 1.094 173 D CA 0.715 54.727 54.000 0.020 0.000 0.856 173 D CB 0.432 41.246 40.800 0.022 0.000 0.915 173 D HN 0.315 nan 8.370 nan 0.000 0.517 174 G N 0.833 109.648 108.800 0.025 0.000 2.168 174 G HA2 -0.309 3.652 3.960 0.003 0.000 0.257 174 G HA3 -0.309 3.652 3.960 0.003 0.000 0.257 174 G C 0.279 175.196 174.900 0.029 0.000 0.997 174 G CA 0.013 45.126 45.100 0.023 0.000 0.708 174 G HN 0.354 nan 8.290 nan 0.000 0.520 175 L N 1.379 122.633 121.223 0.052 0.000 2.418 175 L HA 0.436 4.778 4.340 0.003 0.000 0.265 175 L C -1.191 175.735 176.870 0.094 0.000 1.143 175 L CA -2.075 52.806 54.840 0.068 0.000 0.809 175 L CB 0.698 42.828 42.059 0.119 0.000 1.124 175 L HN -0.013 nan 8.230 nan 0.000 0.456 176 P HA 0.075 nan 4.420 nan 0.000 0.271 176 P C -0.601 176.802 177.300 0.172 0.000 1.220 176 P CA -0.378 62.774 63.100 0.087 0.000 0.768 176 P CB 0.574 32.300 31.700 0.045 0.000 0.848 177 M N 4.807 124.474 119.600 0.112 0.000 2.252 177 M HA 0.178 4.660 4.480 0.003 0.000 0.333 177 M C -1.616 174.749 176.300 0.108 0.000 1.111 177 M CA -1.736 53.615 55.300 0.086 0.000 1.140 177 M CB -0.634 31.988 32.600 0.036 0.000 1.538 177 M HN 0.350 nan 8.290 nan 0.000 0.448 178 P HA 0.286 nan 4.420 nan 0.000 0.306 178 P C -0.132 177.192 177.300 0.039 0.000 1.309 178 P CA -0.236 62.917 63.100 0.089 0.000 0.759 178 P CB 0.466 32.176 31.700 0.017 0.000 1.314 179 A N -0.812 122.030 122.820 0.037 0.000 1.968 179 A HA 0.357 4.679 4.320 0.003 0.000 0.217 179 A C 1.144 178.728 177.584 -0.001 0.000 1.169 179 A CA 1.685 53.724 52.037 0.003 0.000 0.638 179 A CB -1.126 17.867 19.000 -0.011 0.000 0.812 179 A HN 0.787 nan 8.150 nan 0.000 0.446 180 G N -2.188 106.643 108.800 0.052 0.000 2.466 180 G HA2 0.486 4.448 3.960 0.003 0.000 0.291 180 G HA3 0.486 4.448 3.960 0.003 0.000 0.291 180 G C -1.628 173.359 174.900 0.145 0.000 1.460 180 G CA -0.822 44.375 45.100 0.163 0.000 0.791 180 G HN 0.307 nan 8.290 nan 0.000 0.505 181 L N 0.440 121.757 121.223 0.158 0.000 2.356 181 L HA 0.677 5.019 4.340 0.003 0.000 0.277 181 L C -0.493 176.330 176.870 -0.079 0.000 0.996 181 L CA -1.181 53.659 54.840 0.001 0.000 0.822 181 L CB 2.127 44.161 42.059 -0.041 0.000 1.256 181 L HN 0.292 nan 8.230 nan 0.000 0.413 182 V N 4.153 123.980 119.914 -0.145 0.000 2.384 182 V HA 0.495 4.617 4.120 0.003 0.000 0.287 182 V C -0.023 175.936 176.094 -0.226 0.000 1.020 182 V CA -0.274 61.881 62.300 -0.241 0.000 0.850 182 V CB 1.728 33.434 31.823 -0.196 0.000 0.987 182 V HN 0.728 nan 8.190 nan 0.000 0.436 183 M N 5.861 125.337 119.600 -0.207 0.000 2.311 183 M HA 0.574 5.056 4.480 0.003 0.000 0.325 183 M C -1.491 174.740 176.300 -0.115 0.000 1.061 183 M CA -0.663 54.547 55.300 -0.149 0.000 0.957 183 M CB 2.064 34.608 32.600 -0.093 0.000 1.646 183 M HN 0.331 nan 8.290 nan 0.000 0.434 184 L N 2.703 123.864 121.223 -0.103 0.000 2.280 184 L HA 0.410 4.751 4.340 0.003 0.000 0.287 184 L C 0.162 176.998 176.870 -0.056 0.000 1.023 184 L CA 0.141 54.929 54.840 -0.086 0.000 0.819 184 L CB 1.454 43.431 42.059 -0.137 0.000 1.212 184 L HN 0.875 nan 8.230 nan 0.000 0.420 185 S N 3.265 118.979 115.700 0.023 0.000 3.447 185 S HA -0.118 4.354 4.470 0.003 0.000 0.371 185 S C -2.225 172.446 174.600 0.119 0.000 0.951 185 S CA -0.322 57.924 58.200 0.077 0.000 1.269 185 S CB -1.720 61.437 63.200 -0.071 0.000 0.919 185 S HN 0.492 nan 8.310 nan 0.000 0.516 186 P HA 0.124 nan 4.420 nan 0.000 0.266 186 P C -0.285 177.171 177.300 0.260 0.000 1.195 186 P CA 0.090 63.268 63.100 0.130 0.000 0.768 186 P CB 0.343 32.089 31.700 0.076 0.000 0.838 187 F N 4.517 124.509 119.950 0.070 0.000 2.308 187 F HA 0.269 4.798 4.527 0.002 0.000 0.370 187 F C 0.641 176.500 175.800 0.099 0.000 1.100 187 F CA -0.793 57.264 58.000 0.094 0.000 1.108 187 F CB 0.682 39.736 39.000 0.089 0.000 1.293 187 F HN 0.084 nan 8.300 nan 0.000 0.478 188 V N 0.296 120.300 119.914 0.150 0.000 3.382 188 V HA 0.329 4.451 4.120 0.003 0.000 0.296 188 V C -0.833 175.258 176.094 -0.005 0.000 1.529 188 V CA -0.120 62.181 62.300 0.001 0.000 1.048 188 V CB 0.404 32.242 31.823 0.025 0.000 0.878 188 V HN 0.638 nan 8.190 nan 0.000 0.442 189 D N 0.606 121.046 120.400 0.066 0.000 2.402 189 D HA 0.436 5.078 4.640 0.003 0.000 0.252 189 D C -0.017 176.390 176.300 0.179 0.000 1.294 189 D CA -0.332 53.755 54.000 0.145 0.000 0.948 189 D CB 1.735 42.627 40.800 0.154 0.000 1.202 189 D HN 0.058 nan 8.370 nan 0.000 0.561 190 L N 3.001 124.268 121.223 0.073 0.000 2.629 190 L HA 0.130 4.472 4.340 0.003 0.000 0.230 190 L C 2.364 179.310 176.870 0.126 0.000 1.151 190 L CA 0.598 55.493 54.840 0.091 0.000 0.924 190 L CB -0.322 41.696 42.059 -0.068 0.000 1.137 190 L HN 0.559 nan 8.230 nan 0.000 0.457 191 T N -3.910 110.726 114.554 0.136 0.000 3.055 191 T HA -0.041 4.311 4.350 0.003 0.000 0.265 191 T C 1.090 175.861 174.700 0.118 0.000 1.111 191 T CA -0.123 62.036 62.100 0.099 0.000 1.118 191 T CB -0.371 68.552 68.868 0.092 0.000 0.909 191 T HN 0.159 nan 8.240 nan 0.000 0.501 192 L N 1.639 122.962 121.223 0.166 0.000 3.795 192 L HA -0.188 4.154 4.340 0.003 0.000 0.489 192 L C 0.977 177.901 176.870 0.089 0.000 1.259 192 L CA 0.360 55.284 54.840 0.140 0.000 0.765 192 L CB -2.223 39.910 42.059 0.123 0.000 1.519 192 L HN 0.663 nan 8.230 nan 0.000 0.842 193 S N -3.168 112.592 115.700 0.101 0.000 2.817 193 S HA 0.309 4.780 4.470 0.003 0.000 0.262 193 S C 0.675 175.327 174.600 0.088 0.000 1.051 193 S CA -0.784 57.465 58.200 0.081 0.000 1.185 193 S CB 0.665 63.917 63.200 0.088 0.000 1.152 193 S HN 0.509 nan 8.310 nan 0.000 0.653 194 R N -0.298 120.265 120.500 0.104 0.000 2.524 194 R HA 0.382 4.724 4.340 0.003 0.000 0.236 194 R C 0.818 177.207 176.300 0.150 0.000 1.240 194 R CA -0.416 55.767 56.100 0.138 0.000 1.111 194 R CB 0.126 30.514 30.300 0.146 0.000 1.436 194 R HN 0.337 nan 8.270 nan 0.000 0.573 195 W N 1.080 122.394 121.300 0.024 0.000 2.358 195 W HA -0.206 4.456 4.660 0.003 0.000 0.303 195 W C 2.133 178.658 176.519 0.010 0.000 1.208 195 W CA 2.064 59.418 57.345 0.015 0.000 1.274 195 W CB -0.181 29.286 29.460 0.012 0.000 1.138 195 W HN 0.613 nan 8.180 nan 0.000 0.515 196 S N -0.096 115.676 115.700 0.122 0.000 2.406 196 S HA -0.181 4.291 4.470 0.003 0.000 0.228 196 S C 1.621 176.113 174.600 -0.180 0.000 1.020 196 S CA 1.173 59.324 58.200 -0.081 0.000 0.965 196 S CB -1.071 62.220 63.200 0.152 0.000 0.798 196 S HN 0.441 nan 8.310 nan 0.000 0.488 197 N N 2.257 120.902 118.700 -0.091 0.000 2.149 197 N HA -0.085 4.657 4.740 0.003 0.000 0.188 197 N C 1.794 177.213 175.510 -0.151 0.000 1.019 197 N CA 1.787 54.781 53.050 -0.094 0.000 0.857 197 N CB -0.384 38.088 38.487 -0.026 0.000 0.997 197 N HN 0.588 nan 8.380 nan 0.000 0.426 198 S N 1.149 116.727 115.700 -0.204 0.000 2.388 198 S HA 0.071 4.542 4.470 0.003 0.000 0.223 198 S C 1.503 175.908 174.600 -0.325 0.000 1.034 198 S CA 0.469 58.533 58.200 -0.225 0.000 0.963 198 S CB -0.080 62.999 63.200 -0.203 0.000 0.827 198 S HN 0.340 nan 8.310 nan 0.000 0.481 199 N N 1.037 119.400 118.700 -0.562 0.000 2.424 199 N HA 0.221 4.963 4.740 0.003 0.000 0.178 199 N C 0.977 176.209 175.510 -0.463 0.000 1.060 199 N CA 0.587 53.236 53.050 -0.667 0.000 0.901 199 N CB 0.191 37.826 38.487 -1.421 0.000 0.979 199 N HN 0.371 nan 8.380 nan 0.000 0.451 200 L N -0.330 120.670 121.223 -0.371 0.000 2.858 200 L HA 0.346 4.688 4.340 0.003 0.000 0.251 200 L C 2.051 178.794 176.870 -0.211 0.000 1.149 200 L CA -0.093 54.606 54.840 -0.236 0.000 0.955 200 L CB 0.113 42.076 42.059 -0.159 0.000 1.289 200 L HN -0.113 nan 8.230 nan 0.000 0.542 201 A N 0.900 123.599 122.820 -0.202 0.000 1.909 201 A HA -0.311 4.011 4.320 0.003 0.000 0.221 201 A C 1.717 179.182 177.584 -0.197 0.000 1.223 201 A CA 2.605 54.535 52.037 -0.178 0.000 0.658 201 A CB -0.554 18.363 19.000 -0.139 0.000 0.831 201 A HN 0.364 nan 8.150 nan 0.000 0.462 202 D N -1.463 118.837 120.400 -0.168 0.000 2.378 202 D HA -0.023 4.619 4.640 0.003 0.000 0.222 202 D C 1.911 178.063 176.300 -0.247 0.000 0.980 202 D CA 0.614 54.537 54.000 -0.130 0.000 0.907 202 D CB -0.099 40.660 40.800 -0.068 0.000 0.899 202 D HN 0.492 nan 8.370 nan 0.000 0.527 203 R N -0.359 119.910 120.500 -0.385 0.000 2.344 203 R HA 0.054 4.396 4.340 0.003 0.000 0.209 203 R C -0.038 175.702 176.300 -0.934 0.000 0.886 203 R CA -0.144 55.636 56.100 -0.535 0.000 1.040 203 R CB 0.832 30.981 30.300 -0.251 0.000 1.114 203 R HN -0.025 nan 8.270 nan 0.000 0.547 204 D N 0.093 120.064 120.400 -0.716 0.000 2.396 204 D HA 0.060 4.701 4.640 0.003 0.000 0.225 204 D C -0.100 175.883 176.300 -0.529 0.000 1.121 204 D CA -0.251 53.419 54.000 -0.549 0.000 0.853 204 D CB 0.523 41.152 40.800 -0.284 0.000 1.043 204 D HN -0.061 nan 8.370 nan 0.000 0.500 205 F N 2.401 122.317 119.950 -0.057 0.000 2.727 205 F HA 0.219 4.748 4.527 0.003 0.000 0.302 205 F C 1.716 177.481 175.800 -0.058 0.000 1.097 205 F CA -0.139 57.817 58.000 -0.074 0.000 1.330 205 F CB 0.164 39.097 39.000 -0.110 0.000 1.084 205 F HN 0.313 nan 8.300 nan 0.000 0.578 206 L N -1.192 120.069 121.223 0.063 0.000 2.577 206 L HA 0.283 4.625 4.340 0.003 0.000 0.225 206 L C 2.366 179.229 176.870 -0.011 0.000 1.053 206 L CA 0.633 55.519 54.840 0.077 0.000 0.866 206 L CB -0.326 41.842 42.059 0.181 0.000 1.132 206 L HN 0.043 nan 8.230 nan 0.000 0.486 207 A N -0.422 122.312 122.820 -0.144 0.000 2.067 207 A HA -0.117 4.205 4.320 0.003 0.000 0.217 207 A C 0.928 178.380 177.584 -0.220 0.000 1.156 207 A CA 0.736 52.572 52.037 -0.335 0.000 0.683 207 A CB -0.099 18.604 19.000 -0.496 0.000 0.808 207 A HN 0.433 nan 8.150 nan 0.000 0.455 208 E N -2.567 117.559 120.200 -0.123 0.000 2.372 208 E HA -0.127 4.225 4.350 0.003 0.000 0.254 208 E C -1.911 174.632 176.600 -0.096 0.000 1.102 208 E CA 0.581 56.935 56.400 -0.077 0.000 0.740 208 E CB -1.624 28.047 29.700 -0.048 0.000 1.292 208 E HN 0.380 nan 8.360 nan 0.000 0.394 209 P HA -0.176 nan 4.420 nan 0.000 0.216 209 P C 0.681 177.943 177.300 -0.062 0.000 1.154 209 P CA 1.538 64.573 63.100 -0.108 0.000 0.865 209 P CB 0.116 31.746 31.700 -0.116 0.000 0.789 210 D N -2.029 118.345 120.400 -0.043 0.000 2.392 210 D HA -0.066 4.576 4.640 0.003 0.000 0.228 210 D C 1.384 177.680 176.300 -0.008 0.000 1.003 210 D CA 1.439 55.426 54.000 -0.023 0.000 0.917 210 D CB -0.655 40.135 40.800 -0.017 0.000 0.890 210 D HN 0.346 nan 8.370 nan 0.000 0.532 211 T N -4.069 110.481 114.554 -0.006 0.000 3.092 211 T HA 0.140 4.491 4.350 0.003 0.000 0.273 211 T C 1.668 176.384 174.700 0.026 0.000 0.898 211 T CA -0.339 61.769 62.100 0.013 0.000 0.868 211 T CB -0.497 68.379 68.868 0.013 0.000 1.228 211 T HN 0.000 nan 8.240 nan 0.000 0.555 212 L N 1.793 123.019 121.223 0.005 0.000 2.189 212 L HA 0.064 4.406 4.340 0.003 0.000 0.214 212 L C 2.773 179.699 176.870 0.093 0.000 1.097 212 L CA 1.730 56.581 54.840 0.020 0.000 0.764 212 L CB -0.686 41.338 42.059 -0.057 0.000 0.900 212 L HN 0.569 nan 8.230 nan 0.000 0.436 213 G N -0.771 108.071 108.800 0.070 0.000 2.586 213 G HA2 -0.289 3.673 3.960 0.003 0.000 0.218 213 G HA3 -0.289 3.673 3.960 0.003 0.000 0.218 213 G C 1.437 176.392 174.900 0.092 0.000 1.216 213 G CA 0.677 45.825 45.100 0.080 0.000 0.786 213 G HN 0.291 nan 8.290 nan 0.000 0.583 214 E N -0.273 119.972 120.200 0.076 0.000 2.435 214 E HA 0.080 4.432 4.350 0.003 0.000 0.195 214 E C 2.271 178.936 176.600 0.109 0.000 1.029 214 E CA 0.032 56.481 56.400 0.080 0.000 0.865 214 E CB -0.077 29.659 29.700 0.059 0.000 0.833 214 E HN 0.536 nan 8.360 nan 0.000 0.510 215 M N 0.927 120.600 119.600 0.122 0.000 2.084 215 M HA -0.241 4.241 4.480 0.003 0.000 0.259 215 M C 2.367 178.804 176.300 0.229 0.000 1.072 215 M CA 2.376 57.773 55.300 0.162 0.000 1.107 215 M CB -0.146 32.545 32.600 0.150 0.000 1.299 215 M HN 0.094 nan 8.290 nan 0.000 0.413 216 S N -0.616 115.241 115.700 0.262 0.000 2.368 216 S HA -0.198 4.274 4.470 0.003 0.000 0.225 216 S C 1.773 176.494 174.600 0.202 0.000 1.030 216 S CA 1.554 59.929 58.200 0.292 0.000 0.999 216 S CB -0.741 62.642 63.200 0.306 0.000 0.844 216 S HN 0.572 nan 8.310 nan 0.000 0.459 217 E N 1.851 122.133 120.200 0.138 0.000 2.160 217 E HA -0.047 4.305 4.350 0.003 0.000 0.195 217 E C 1.814 178.468 176.600 0.091 0.000 0.991 217 E CA 1.115 57.566 56.400 0.085 0.000 0.810 217 E CB -0.785 28.951 29.700 0.061 0.000 0.742 217 E HN 0.707 nan 8.360 nan 0.000 0.466 218 L N -0.786 120.515 121.223 0.131 0.000 2.191 218 L HA -0.171 4.171 4.340 0.003 0.000 0.212 218 L C 2.261 179.235 176.870 0.173 0.000 1.103 218 L CA 1.515 56.439 54.840 0.140 0.000 0.769 218 L CB -0.423 41.730 42.059 0.157 0.000 0.908 218 L HN 0.242 nan 8.230 nan 0.000 0.438 219 Y N -0.935 119.396 120.300 0.052 0.000 2.441 219 Y HA 0.009 4.561 4.550 0.003 0.000 0.288 219 Y C 2.266 178.145 175.900 -0.035 0.000 1.118 219 Y CA 0.499 58.605 58.100 0.010 0.000 1.215 219 Y CB 0.193 38.626 38.460 -0.046 0.000 1.118 219 Y HN -0.214 nan 8.280 nan 0.000 0.547 220 V N 0.882 120.714 119.914 -0.137 0.000 2.287 220 V HA -0.134 3.988 4.120 0.003 0.000 0.248 220 V C 1.964 177.965 176.094 -0.155 0.000 1.053 220 V CA 1.788 63.947 62.300 -0.235 0.000 1.027 220 V CB -1.565 30.187 31.823 -0.118 0.000 0.646 220 V HN 0.818 nan 8.190 nan 0.000 0.447 221 G N -0.102 108.657 108.800 -0.068 0.000 2.583 221 G HA2 -0.307 3.655 3.960 0.003 0.000 0.292 221 G HA3 -0.307 3.655 3.960 0.003 0.000 0.292 221 G C 0.988 175.864 174.900 -0.040 0.000 1.203 221 G CA 0.296 45.374 45.100 -0.037 0.000 0.987 221 G HN 0.979 nan 8.290 nan 0.000 0.554 222 G N 0.671 109.451 108.800 -0.033 0.000 2.534 222 G HA2 0.268 4.230 3.960 0.003 0.000 0.217 222 G HA3 0.268 4.230 3.960 0.003 0.000 0.217 222 G C 0.744 175.614 174.900 -0.051 0.000 1.128 222 G CA 1.524 46.604 45.100 -0.033 0.000 0.784 222 G HN 0.776 nan 8.290 nan 0.000 0.542 223 E N 0.817 120.973 120.200 -0.073 0.000 2.416 223 E HA 0.092 4.444 4.350 0.003 0.000 0.254 223 E C -0.736 175.781 176.600 -0.138 0.000 1.241 223 E CA -0.374 55.962 56.400 -0.107 0.000 0.969 223 E CB 0.514 30.123 29.700 -0.151 0.000 0.999 223 E HN 0.075 nan 8.360 nan 0.000 0.481 224 D N -0.068 120.239 120.400 -0.156 0.000 2.312 224 D HA 0.053 4.695 4.640 0.003 0.000 0.252 224 D C 0.711 176.883 176.300 -0.213 0.000 1.150 224 D CA -0.077 53.828 54.000 -0.159 0.000 0.870 224 D CB 0.611 41.327 40.800 -0.141 0.000 1.153 224 D HN 0.205 nan 8.370 nan 0.000 0.457 225 R N 2.171 122.560 120.500 -0.185 0.000 2.189 225 R HA -0.017 4.325 4.340 0.003 0.000 0.223 225 R C 1.191 177.363 176.300 -0.213 0.000 1.092 225 R CA 0.952 56.943 56.100 -0.182 0.000 0.989 225 R CB 0.239 30.470 30.300 -0.116 0.000 0.876 225 R HN 0.390 nan 8.270 nan 0.000 0.457 226 K N 0.408 120.633 120.400 -0.291 0.000 2.458 226 K HA 0.000 4.322 4.320 0.003 0.000 0.194 226 K C -0.100 176.368 176.600 -0.220 0.000 1.024 226 K CA -0.155 55.877 56.287 -0.425 0.000 1.108 226 K CB -0.143 31.941 32.500 -0.694 0.000 0.846 226 K HN 0.187 nan 8.250 nan 0.000 0.518 227 N N 2.613 121.186 118.700 -0.211 0.000 2.359 227 N HA -0.049 4.692 4.740 0.003 0.000 0.261 227 N C -1.597 173.842 175.510 -0.119 0.000 1.267 227 N CA -1.065 51.873 53.050 -0.187 0.000 0.864 227 N CB 0.844 39.136 38.487 -0.326 0.000 1.063 227 N HN -0.105 nan 8.380 nan 0.000 0.474 228 P HA -0.169 nan 4.420 nan 0.000 0.221 228 P C 0.804 178.108 177.300 0.006 0.000 1.145 228 P CA 0.779 63.897 63.100 0.029 0.000 0.795 228 P CB 0.233 31.959 31.700 0.043 0.000 0.775 229 L N -1.615 119.593 121.223 -0.024 0.000 2.509 229 L HA 0.143 4.484 4.340 0.003 0.000 0.222 229 L C 2.315 179.147 176.870 -0.064 0.000 1.123 229 L CA 0.586 55.451 54.840 0.043 0.000 0.856 229 L CB -1.056 41.147 42.059 0.239 0.000 0.985 229 L HN -0.053 nan 8.230 nan 0.000 0.456 230 I N -1.920 118.470 120.570 -0.299 0.000 2.628 230 I HA -0.026 4.146 4.170 0.003 0.000 0.255 230 I C 0.430 176.454 176.117 -0.156 0.000 1.119 230 I CA 0.540 61.633 61.300 -0.346 0.000 1.448 230 I CB 0.351 38.008 38.000 -0.572 0.000 1.133 230 I HN -0.032 nan 8.210 nan 0.000 0.438 231 S N 1.248 116.905 115.700 -0.071 0.000 2.252 231 S HA 0.290 4.761 4.470 0.003 0.000 0.187 231 S C -2.004 172.641 174.600 0.075 0.000 1.587 231 S CA -0.867 57.355 58.200 0.037 0.000 1.215 231 S CB 1.098 64.421 63.200 0.206 0.000 1.085 231 S HN -0.052 nan 8.310 nan 0.000 0.466 232 P HA -0.030 nan 4.420 nan 0.000 0.231 232 P C 1.361 178.629 177.300 -0.054 0.000 1.158 232 P CA 0.377 63.475 63.100 -0.003 0.000 0.763 232 P CB 0.185 31.883 31.700 -0.003 0.000 0.805 233 V N -1.591 118.241 119.914 -0.137 0.000 2.594 233 V HA -0.218 3.903 4.120 0.003 0.000 0.253 233 V C 1.366 177.201 176.094 -0.432 0.000 1.069 233 V CA 1.793 63.912 62.300 -0.302 0.000 1.082 233 V CB -1.057 30.528 31.823 -0.397 0.000 0.680 233 V HN 0.158 nan 8.190 nan 0.000 0.469 234 Y N -0.526 119.767 120.300 -0.012 0.000 2.457 234 Y HA 0.544 5.096 4.550 0.003 0.000 0.263 234 Y C 1.253 177.145 175.900 -0.014 0.000 1.164 234 Y CA -0.048 58.043 58.100 -0.014 0.000 1.274 234 Y CB -0.483 37.961 38.460 -0.027 0.000 1.097 234 Y HN 0.225 nan 8.280 nan 0.000 0.523 235 A N -0.136 122.720 122.820 0.060 0.000 2.250 235 A HA 0.233 4.555 4.320 0.003 0.000 0.283 235 A C -0.345 177.255 177.584 0.027 0.000 1.206 235 A CA -0.291 51.773 52.037 0.046 0.000 0.840 235 A CB 0.055 19.072 19.000 0.029 0.000 1.220 235 A HN 0.134 nan 8.150 nan 0.000 0.505 236 D N -0.078 120.336 120.400 0.024 0.000 2.454 236 D HA 0.407 5.049 4.640 0.003 0.000 0.225 236 D C 0.254 176.561 176.300 0.012 0.000 1.081 236 D CA -0.139 53.872 54.000 0.017 0.000 0.864 236 D CB 0.536 41.347 40.800 0.019 0.000 1.040 236 D HN 0.348 nan 8.370 nan 0.000 0.517 237 L N 2.207 123.434 121.223 0.006 0.000 2.591 237 L HA 0.053 4.395 4.340 0.003 0.000 0.228 237 L C 1.268 178.142 176.870 0.008 0.000 1.133 237 L CA -0.126 54.717 54.840 0.005 0.000 0.880 237 L CB -0.270 41.788 42.059 -0.002 0.000 1.033 237 L HN 0.296 nan 8.230 nan 0.000 0.450 238 S N 0.145 115.850 115.700 0.009 0.000 2.558 238 S HA 0.266 4.737 4.470 0.003 0.000 0.287 238 S C 1.368 175.975 174.600 0.012 0.000 1.321 238 S CA 0.148 58.354 58.200 0.010 0.000 1.048 238 S CB 0.959 64.166 63.200 0.010 0.000 0.844 238 S HN 0.530 nan 8.310 nan 0.000 0.512 239 G N 1.608 110.416 108.800 0.013 0.000 2.199 239 G HA2 -0.225 3.737 3.960 0.003 0.000 0.254 239 G HA3 -0.225 3.737 3.960 0.003 0.000 0.254 239 G C 0.035 174.943 174.900 0.014 0.000 0.982 239 G CA 0.145 45.253 45.100 0.014 0.000 0.632 239 G HN 0.783 nan 8.290 nan 0.000 0.529 240 L N 2.339 123.570 121.223 0.013 0.000 2.452 240 L HA 0.368 4.709 4.340 0.003 0.000 0.267 240 L C -0.892 175.989 176.870 0.018 0.000 1.188 240 L CA -1.577 53.269 54.840 0.010 0.000 0.821 240 L CB 0.458 42.521 42.059 0.006 0.000 1.102 240 L HN 0.079 nan 8.230 nan 0.000 0.470 241 P HA 0.121 nan 4.420 nan 0.000 0.277 241 P C -1.036 176.306 177.300 0.070 0.000 1.271 241 P CA -0.698 62.422 63.100 0.034 0.000 0.795 241 P CB 0.365 32.080 31.700 0.026 0.000 1.101 242 E N 0.009 120.270 120.200 0.101 0.000 2.608 242 E HA -0.016 4.335 4.350 0.003 0.000 0.259 242 E C -0.071 176.697 176.600 0.281 0.000 0.951 242 E CA 0.796 57.314 56.400 0.196 0.000 0.945 242 E CB -0.166 29.666 29.700 0.221 0.000 0.916 242 E HN 0.339 nan 8.360 nan 0.000 0.477 243 M N 2.857 122.579 119.600 0.203 0.000 2.436 243 M HA 0.386 4.868 4.480 0.003 0.000 0.331 243 M C -0.983 175.249 176.300 -0.113 0.000 1.135 243 M CA -1.085 54.248 55.300 0.056 0.000 0.987 243 M CB 1.366 33.969 32.600 0.006 0.000 1.687 243 M HN 0.332 nan 8.290 nan 0.000 0.445 244 L N 4.422 125.368 121.223 -0.461 0.000 2.381 244 L HA 0.702 5.044 4.340 0.003 0.000 0.274 244 L C -1.646 175.002 176.870 -0.370 0.000 0.988 244 L CA -0.204 54.232 54.840 -0.673 0.000 0.824 244 L CB 1.386 42.544 42.059 -1.503 0.000 1.263 244 L HN 0.633 nan 8.230 nan 0.000 0.410 245 I N 4.576 125.052 120.570 -0.156 0.000 2.466 245 I HA 0.405 4.577 4.170 0.003 0.000 0.289 245 I C -0.722 175.533 176.117 0.230 0.000 1.026 245 I CA -0.550 60.742 61.300 -0.013 0.000 1.078 245 I CB 1.665 39.678 38.000 0.021 0.000 1.249 245 I HN 0.590 nan 8.210 nan 0.000 0.429 246 H N 4.712 123.828 119.070 0.078 0.000 2.489 246 H HA 0.698 5.256 4.556 0.003 0.000 0.343 246 H C -1.209 174.274 175.328 0.258 0.000 1.086 246 H CA -0.851 55.361 56.048 0.274 0.000 1.198 246 H CB 3.149 33.054 29.762 0.238 0.000 1.490 246 H HN 0.312 nan 8.280 nan 0.000 0.504 247 V N 2.777 122.989 119.914 0.498 0.000 2.971 247 V HA 0.603 4.725 4.120 0.003 0.000 0.309 247 V C -0.260 176.125 176.094 0.486 0.000 1.130 247 V CA -0.429 62.109 62.300 0.397 0.000 0.964 247 V CB 2.093 34.071 31.823 0.259 0.000 1.029 247 V HN 0.889 nan 8.190 nan 0.000 0.427 248 G N 2.065 111.116 108.800 0.418 0.000 2.504 248 G HA2 0.413 4.374 3.960 0.003 0.000 0.288 248 G HA3 0.413 4.374 3.960 0.003 0.000 0.288 248 G C 1.075 176.077 174.900 0.172 0.000 1.182 248 G CA 0.251 45.489 45.100 0.230 0.000 0.894 248 G HN 1.438 nan 8.290 nan 0.000 0.521 249 S N -0.488 115.272 115.700 0.100 0.000 2.419 249 S HA -0.056 4.416 4.470 0.003 0.000 0.233 249 S C 0.877 175.522 174.600 0.076 0.000 1.016 249 S CA 1.011 59.263 58.200 0.086 0.000 0.974 249 S CB 0.078 63.311 63.200 0.056 0.000 0.786 249 S HN 0.455 nan 8.310 nan 0.000 0.492 250 E N 2.089 122.326 120.200 0.063 0.000 2.364 250 E HA 0.345 4.697 4.350 0.003 0.000 0.270 250 E C -0.655 175.937 176.600 -0.013 0.000 1.398 250 E CA 0.063 56.465 56.400 0.004 0.000 1.721 250 E CB -0.107 29.591 29.700 -0.003 0.000 1.525 250 E HN 0.669 nan 8.360 nan 0.000 0.446 251 E N 0.059 120.271 120.200 0.021 0.000 2.244 251 E HA 0.364 4.716 4.350 0.003 0.000 0.260 251 E C 0.335 176.929 176.600 -0.011 0.000 0.884 251 E CA -0.523 55.899 56.400 0.038 0.000 0.777 251 E CB 1.919 31.710 29.700 0.151 0.000 1.197 251 E HN 0.120 nan 8.360 nan 0.000 0.416 252 A N 3.689 126.455 122.820 -0.089 0.000 2.032 252 A HA -0.158 4.163 4.320 0.003 0.000 0.221 252 A C 1.532 179.091 177.584 -0.043 0.000 1.165 252 A CA 1.288 53.263 52.037 -0.103 0.000 0.645 252 A CB -0.269 18.635 19.000 -0.160 0.000 0.807 252 A HN 0.600 nan 8.150 nan 0.000 0.453 253 L N -0.478 120.737 121.223 -0.013 0.000 2.653 253 L HA 0.121 4.463 4.340 0.003 0.000 0.232 253 L C 1.847 178.797 176.870 0.132 0.000 1.169 253 L CA -0.270 54.606 54.840 0.060 0.000 0.951 253 L CB -0.089 42.001 42.059 0.052 0.000 1.181 253 L HN 0.380 nan 8.230 nan 0.000 0.460 254 L N -0.173 121.130 121.223 0.134 0.000 2.056 254 L HA -0.127 4.215 4.340 0.003 0.000 0.207 254 L C 2.387 179.353 176.870 0.159 0.000 1.078 254 L CA 1.816 56.754 54.840 0.162 0.000 0.749 254 L CB -0.287 41.882 42.059 0.183 0.000 0.901 254 L HN 0.131 nan 8.230 nan 0.000 0.433 255 S N -0.403 115.403 115.700 0.177 0.000 2.507 255 S HA -0.128 4.343 4.470 0.003 0.000 0.235 255 S C 1.378 176.050 174.600 0.120 0.000 0.988 255 S CA 0.959 59.256 58.200 0.161 0.000 0.944 255 S CB -0.536 62.787 63.200 0.205 0.000 0.762 255 S HN 0.515 nan 8.310 nan 0.000 0.526 256 D N 1.482 121.961 120.400 0.132 0.000 2.144 256 D HA 0.010 4.652 4.640 0.003 0.000 0.200 256 D C 2.004 178.358 176.300 0.091 0.000 0.978 256 D CA 0.938 55.012 54.000 0.123 0.000 0.833 256 D CB -0.176 40.737 40.800 0.188 0.000 0.961 256 D HN 0.255 nan 8.370 nan 0.000 0.470 257 S N -0.747 115.015 115.700 0.104 0.000 2.406 257 S HA -0.089 4.383 4.470 0.003 0.000 0.224 257 S C 2.129 176.765 174.600 0.060 0.000 1.030 257 S CA 1.371 59.622 58.200 0.085 0.000 0.958 257 S CB -0.254 63.013 63.200 0.112 0.000 0.811 257 S HN 0.495 nan 8.310 nan 0.000 0.489 258 T N 0.332 114.923 114.554 0.061 0.000 2.857 258 T HA -0.064 4.288 4.350 0.003 0.000 0.266 258 T C 1.869 176.578 174.700 0.016 0.000 1.048 258 T CA 1.632 63.753 62.100 0.034 0.000 1.139 258 T CB -1.040 67.844 68.868 0.027 0.000 0.874 258 T HN 0.266 nan 8.240 nan 0.000 0.455 259 T N 2.591 117.156 114.554 0.018 0.000 2.652 259 T HA 0.022 4.374 4.350 0.003 0.000 0.267 259 T C 1.855 176.537 174.700 -0.030 0.000 1.039 259 T CA 1.173 63.265 62.100 -0.013 0.000 1.153 259 T CB -0.632 68.222 68.868 -0.024 0.000 0.863 259 T HN 0.206 nan 8.240 nan 0.000 0.428 260 L N 0.687 121.900 121.223 -0.017 0.000 1.971 260 L HA -0.232 4.110 4.340 0.003 0.000 0.215 260 L C 2.938 179.799 176.870 -0.014 0.000 1.072 260 L CA 2.070 56.897 54.840 -0.022 0.000 0.758 260 L CB -0.880 41.178 42.059 -0.002 0.000 0.889 260 L HN 0.329 nan 8.230 nan 0.000 0.433 261 A N -0.677 122.143 122.820 0.000 0.000 1.892 261 A HA -0.310 4.012 4.320 0.003 0.000 0.218 261 A C 2.187 179.769 177.584 -0.003 0.000 1.188 261 A CA 2.071 54.109 52.037 0.003 0.000 0.631 261 A CB -0.721 18.286 19.000 0.011 0.000 0.822 261 A HN 0.604 nan 8.150 nan 0.000 0.447 262 E N -0.845 119.349 120.200 -0.010 0.000 2.058 262 E HA -0.246 4.106 4.350 0.003 0.000 0.194 262 E C 2.161 178.750 176.600 -0.018 0.000 0.997 262 E CA 1.210 57.601 56.400 -0.014 0.000 0.801 262 E CB -0.028 29.660 29.700 -0.019 0.000 0.746 262 E HN 0.375 nan 8.360 nan 0.000 0.450 263 R N -0.187 120.295 120.500 -0.030 0.000 2.100 263 R HA 0.081 4.422 4.340 0.003 0.000 0.220 263 R C 2.104 178.392 176.300 -0.021 0.000 1.091 263 R CA 1.013 57.093 56.100 -0.034 0.000 0.986 263 R CB -0.946 29.315 30.300 -0.066 0.000 0.888 263 R HN 0.205 nan 8.270 nan 0.000 0.444 264 A N 0.823 123.632 122.820 -0.017 0.000 1.898 264 A HA 0.006 4.328 4.320 0.003 0.000 0.216 264 A C 2.391 179.977 177.584 0.003 0.000 1.181 264 A CA 1.645 53.678 52.037 -0.005 0.000 0.620 264 A CB -1.155 17.844 19.000 -0.002 0.000 0.819 264 A HN 0.360 nan 8.150 nan 0.000 0.442 265 G N -0.101 108.701 108.800 0.003 0.000 2.529 265 G HA2 -0.115 3.847 3.960 0.003 0.000 0.219 265 G HA3 -0.115 3.847 3.960 0.003 0.000 0.219 265 G C 1.738 176.642 174.900 0.005 0.000 1.177 265 G CA 1.748 46.852 45.100 0.008 0.000 0.773 265 G HN 0.924 nan 8.290 nan 0.000 0.573 266 A N 0.558 123.378 122.820 0.000 0.000 2.070 266 A HA 0.386 4.708 4.320 0.003 0.000 0.220 266 A C 2.453 180.038 177.584 0.003 0.000 1.159 266 A CA 1.914 53.952 52.037 0.000 0.000 0.656 266 A CB -0.350 18.648 19.000 -0.003 0.000 0.800 266 A HN 0.924 nan 8.150 nan 0.000 0.453 267 A N -1.821 121.001 122.820 0.003 0.000 2.307 267 A HA 0.448 4.770 4.320 0.003 0.000 0.218 267 A C 1.592 179.181 177.584 0.009 0.000 1.228 267 A CA 0.988 53.028 52.037 0.006 0.000 0.857 267 A CB -0.838 18.165 19.000 0.004 0.000 0.897 267 A HN 1.789 nan 8.150 nan 0.000 0.495 268 G N -1.398 107.409 108.800 0.011 0.000 2.141 268 G HA2 -0.187 3.774 3.960 0.003 0.000 0.242 268 G HA3 -0.187 3.774 3.960 0.003 0.000 0.242 268 G C 0.101 175.012 174.900 0.019 0.000 0.982 268 G CA 0.069 45.178 45.100 0.014 0.000 0.662 268 G HN 0.757 nan 8.290 nan 0.000 0.527 269 V N 1.390 121.316 119.914 0.020 0.000 2.498 269 V HA 0.579 4.701 4.120 0.003 0.000 0.279 269 V C 1.301 177.419 176.094 0.040 0.000 1.048 269 V CA 0.301 62.619 62.300 0.029 0.000 0.967 269 V CB 1.556 33.394 31.823 0.025 0.000 0.988 269 V HN 0.700 nan 8.190 nan 0.000 0.473 270 S N 4.925 120.658 115.700 0.055 0.000 2.537 270 S HA 0.317 4.789 4.470 0.003 0.000 0.286 270 S C -0.521 174.135 174.600 0.093 0.000 1.299 270 S CA -0.294 57.951 58.200 0.075 0.000 1.067 270 S CB 0.244 63.499 63.200 0.093 0.000 0.864 270 S HN 0.556 nan 8.310 nan 0.000 0.494 271 V N 5.368 125.331 119.914 0.081 0.000 2.623 271 V HA 0.457 4.579 4.120 0.003 0.000 0.304 271 V C -0.575 175.561 176.094 0.069 0.000 1.054 271 V CA -0.751 61.589 62.300 0.066 0.000 0.882 271 V CB 1.896 33.740 31.823 0.035 0.000 1.002 271 V HN 0.925 nan 8.190 nan 0.000 0.424 272 E N 4.093 124.326 120.200 0.056 0.000 2.165 272 E HA 0.617 4.969 4.350 0.003 0.000 0.266 272 E C -1.226 175.378 176.600 0.007 0.000 0.889 272 E CA -0.408 56.017 56.400 0.042 0.000 0.756 272 E CB 2.486 32.228 29.700 0.070 0.000 1.131 272 E HN 0.492 nan 8.360 nan 0.000 0.411 273 L N 3.368 124.614 121.223 0.037 0.000 2.346 273 L HA 0.566 4.907 4.340 0.003 0.000 0.274 273 L C -1.101 175.803 176.870 0.058 0.000 1.007 273 L CA -0.720 54.158 54.840 0.063 0.000 0.818 273 L CB 1.500 43.584 42.059 0.042 0.000 1.284 273 L HN 0.444 nan 8.230 nan 0.000 0.424 274 K N 5.320 125.783 120.400 0.105 0.000 2.565 274 K HA 0.504 4.826 4.320 0.003 0.000 0.249 274 K C -1.584 174.986 176.600 -0.051 0.000 0.958 274 K CA -0.510 55.724 56.287 -0.088 0.000 0.806 274 K CB 1.530 33.886 32.500 -0.240 0.000 1.194 274 K HN 0.537 nan 8.250 nan 0.000 0.434 275 I N 4.091 124.583 120.570 -0.130 0.000 2.315 275 I HA 0.306 4.478 4.170 0.003 0.000 0.291 275 I C -0.828 175.190 176.117 -0.165 0.000 1.006 275 I CA -0.743 60.550 61.300 -0.011 0.000 1.265 275 I CB 0.633 38.633 38.000 -0.000 0.000 1.387 275 I HN 0.486 nan 8.210 nan 0.000 0.475 276 W N 7.883 129.113 121.300 -0.117 0.000 2.316 276 W HA 0.416 5.078 4.660 0.003 0.000 0.308 276 W C -2.319 174.072 176.519 -0.214 0.000 1.106 276 W CA -2.195 55.013 57.345 -0.228 0.000 1.262 276 W CB 0.326 29.494 29.460 -0.487 0.000 1.233 276 W HN 0.200 nan 8.180 nan 0.000 0.447 277 P HA -0.074 nan 4.420 nan 0.000 0.265 277 P C 0.120 177.424 177.300 0.007 0.000 1.193 277 P CA 0.975 64.079 63.100 0.008 0.000 0.765 277 P CB 0.566 32.263 31.700 -0.004 0.000 0.823 278 D N -0.171 120.238 120.400 0.015 0.000 3.076 278 D HA -0.146 4.496 4.640 0.003 0.000 0.218 278 D C -0.108 176.204 176.300 0.021 0.000 1.156 278 D CA 1.117 55.135 54.000 0.030 0.000 0.921 278 D CB -0.889 39.938 40.800 0.045 0.000 1.113 278 D HN 0.322 nan 8.370 nan 0.000 0.418 279 M N 0.270 119.839 119.600 -0.051 0.000 2.318 279 M HA 0.360 4.842 4.480 0.003 0.000 0.347 279 M C -2.042 174.301 176.300 0.071 0.000 1.175 279 M CA -1.681 53.550 55.300 -0.116 0.000 1.075 279 M CB 1.151 33.276 32.600 -0.792 0.000 1.614 279 M HN -0.218 nan 8.290 nan 0.000 0.456 280 P HA 0.166 nan 4.420 nan 0.000 0.281 280 P C -0.623 176.907 177.300 0.382 0.000 1.281 280 P CA -0.458 62.791 63.100 0.248 0.000 0.811 280 P CB 0.293 32.133 31.700 0.233 0.000 1.154 281 H N 0.268 119.466 119.070 0.212 0.000 3.195 281 H HA -0.036 4.522 4.556 0.003 0.000 0.302 281 H C 0.315 175.805 175.328 0.269 0.000 0.950 281 H CA 0.882 57.052 56.048 0.204 0.000 1.398 281 H CB -0.976 28.849 29.762 0.106 0.000 1.377 281 H HN 0.112 nan 8.280 nan 0.000 0.572 282 V N 6.071 125.858 119.914 -0.212 0.000 5.578 282 V HA -0.382 3.739 4.120 0.003 0.000 0.275 282 V C 1.452 177.522 176.094 -0.040 0.000 0.642 282 V CA 1.375 63.532 62.300 -0.238 0.000 0.613 282 V CB -2.836 28.801 31.823 -0.310 0.000 0.301 282 V HN 0.849 nan 8.190 nan 0.000 0.782 283 F N -0.392 119.621 119.950 0.106 0.000 2.449 283 F HA -0.109 4.420 4.527 0.003 0.000 0.299 283 F C 1.785 177.624 175.800 0.066 0.000 1.092 283 F CA 1.617 59.774 58.000 0.262 0.000 1.446 283 F CB -0.419 38.680 39.000 0.165 0.000 1.084 283 F HN 0.389 nan 8.300 nan 0.000 0.567 284 Q N 0.237 119.615 119.800 -0.703 0.000 2.364 284 Q HA -0.034 4.307 4.340 0.003 0.000 0.207 284 Q C 1.885 177.661 176.000 -0.373 0.000 0.970 284 Q CA 0.998 56.467 55.803 -0.558 0.000 0.888 284 Q CB -0.334 28.049 28.738 -0.590 0.000 0.951 284 Q HN 0.444 nan 8.270 nan 0.000 0.469 285 M N -0.970 118.307 119.600 -0.538 0.000 2.549 285 M HA -0.079 4.403 4.480 0.003 0.000 0.260 285 M C 0.215 176.137 176.300 -0.629 0.000 1.076 285 M CA 1.202 56.051 55.300 -0.752 0.000 1.090 285 M CB -0.248 31.619 32.600 -1.222 0.000 1.418 285 M HN 0.248 nan 8.290 nan 0.000 0.486 286 Y N -1.202 119.179 120.300 0.134 0.000 2.713 286 Y HA 0.400 4.952 4.550 0.003 0.000 0.269 286 Y C 1.856 177.793 175.900 0.061 0.000 1.106 286 Y CA -0.587 57.672 58.100 0.265 0.000 1.174 286 Y CB -0.601 38.040 38.460 0.302 0.000 1.186 286 Y HN 0.203 nan 8.280 nan 0.000 0.555 287 G N 0.719 109.557 108.800 0.063 0.000 2.517 287 G HA2 -0.334 3.628 3.960 0.003 0.000 0.222 287 G HA3 -0.334 3.628 3.960 0.003 0.000 0.222 287 G C 1.719 176.535 174.900 -0.141 0.000 1.109 287 G CA 0.969 46.051 45.100 -0.031 0.000 0.746 287 G HN 0.386 nan 8.290 nan 0.000 0.576 288 K N -0.743 119.485 120.400 -0.286 0.000 2.209 288 K HA 0.009 4.331 4.320 0.003 0.000 0.204 288 K C 1.673 177.818 176.600 -0.758 0.000 1.048 288 K CA 0.996 56.900 56.287 -0.638 0.000 0.940 288 K CB -0.125 31.734 32.500 -1.067 0.000 0.729 288 K HN 0.494 nan 8.250 nan 0.000 0.451 289 F N -0.526 119.321 119.950 -0.172 0.000 2.592 289 F HA 0.086 4.615 4.527 0.003 0.000 0.280 289 F C 0.444 176.064 175.800 -0.299 0.000 1.083 289 F CA -0.765 57.052 58.000 -0.304 0.000 1.365 289 F CB 0.705 39.291 39.000 -0.690 0.000 1.100 289 F HN -0.254 nan 8.300 nan 0.000 0.633 290 V N -0.371 119.480 119.914 -0.104 0.000 2.487 290 V HA 0.308 4.430 4.120 0.003 0.000 0.298 290 V C 0.570 176.665 176.094 0.002 0.000 1.028 290 V CA -0.995 61.273 62.300 -0.053 0.000 0.860 290 V CB 1.325 33.109 31.823 -0.065 0.000 0.991 290 V HN 0.405 nan 8.190 nan 0.000 0.427 291 N N 3.975 122.685 118.700 0.017 0.000 2.443 291 N HA -0.173 4.569 4.740 0.003 0.000 0.184 291 N C 1.499 177.047 175.510 0.063 0.000 1.037 291 N CA 1.638 54.708 53.050 0.033 0.000 0.896 291 N CB 0.176 38.678 38.487 0.024 0.000 0.959 291 N HN 0.917 nan 8.380 nan 0.000 0.442 292 A N 1.236 124.102 122.820 0.077 0.000 1.933 292 A HA 0.097 4.419 4.320 0.003 0.000 0.218 292 A C 2.572 180.175 177.584 0.031 0.000 1.175 292 A CA 1.686 53.775 52.037 0.087 0.000 0.628 292 A CB -0.937 18.086 19.000 0.039 0.000 0.814 292 A HN 0.509 nan 8.150 nan 0.000 0.444 293 A N -0.039 122.858 122.820 0.129 0.000 1.917 293 A HA -0.237 4.084 4.320 0.003 0.000 0.219 293 A C 1.789 179.345 177.584 -0.047 0.000 1.182 293 A CA 1.983 54.081 52.037 0.102 0.000 0.633 293 A CB -0.507 18.557 19.000 0.106 0.000 0.819 293 A HN 0.495 nan 8.150 nan 0.000 0.448 294 D N -0.585 119.809 120.400 -0.011 0.000 2.249 294 D HA 0.025 4.667 4.640 0.003 0.000 0.205 294 D C 1.894 178.209 176.300 0.024 0.000 0.962 294 D CA 0.673 54.666 54.000 -0.011 0.000 0.860 294 D CB -0.140 40.658 40.800 -0.002 0.000 0.955 294 D HN 0.524 nan 8.370 nan 0.000 0.505 295 I N 0.537 121.140 120.570 0.056 0.000 2.252 295 I HA -0.229 3.943 4.170 0.003 0.000 0.245 295 I C 2.571 178.795 176.117 0.177 0.000 1.102 295 I CA 0.679 62.070 61.300 0.152 0.000 1.385 295 I CB -0.163 37.993 38.000 0.261 0.000 1.064 295 I HN -0.069 nan 8.210 nan 0.000 0.414 296 S N 1.395 117.037 115.700 -0.097 0.000 2.353 296 S HA -0.194 4.278 4.470 0.003 0.000 0.222 296 S C 2.138 176.796 174.600 0.097 0.000 1.035 296 S CA 1.395 59.543 58.200 -0.085 0.000 1.025 296 S CB -0.400 62.451 63.200 -0.581 0.000 0.902 296 S HN 0.307 nan 8.310 nan 0.000 0.440 297 I N 1.736 122.282 120.570 -0.039 0.000 2.113 297 I HA -0.303 3.869 4.170 0.003 0.000 0.242 297 I C 2.716 178.864 176.117 0.052 0.000 1.064 297 I CA 2.195 63.479 61.300 -0.026 0.000 1.320 297 I CB -0.467 37.496 38.000 -0.062 0.000 1.028 297 I HN 0.455 nan 8.210 nan 0.000 0.406 298 K N 1.131 121.580 120.400 0.082 0.000 2.097 298 K HA -0.217 4.105 4.320 0.003 0.000 0.206 298 K C 1.913 178.625 176.600 0.188 0.000 1.049 298 K CA 1.628 57.984 56.287 0.116 0.000 0.933 298 K CB -0.081 32.478 32.500 0.100 0.000 0.717 298 K HN 0.356 nan 8.250 nan 0.000 0.442 299 E N 0.439 120.791 120.200 0.253 0.000 2.110 299 E HA -0.186 4.166 4.350 0.003 0.000 0.193 299 E C 2.055 178.828 176.600 0.287 0.000 0.988 299 E CA 1.370 57.970 56.400 0.333 0.000 0.804 299 E CB -0.111 29.887 29.700 0.495 0.000 0.745 299 E HN 0.388 nan 8.360 nan 0.000 0.458 300 I N 0.509 121.180 120.570 0.168 0.000 2.252 300 I HA -0.299 3.872 4.170 0.003 0.000 0.245 300 I C 2.389 178.600 176.117 0.157 0.000 1.102 300 I CA 0.737 62.062 61.300 0.042 0.000 1.385 300 I CB -0.133 37.816 38.000 -0.085 0.000 1.064 300 I HN 0.225 nan 8.210 nan 0.000 0.414 301 C N -0.497 118.890 119.300 0.146 0.000 2.440 301 C HA -0.196 4.266 4.460 0.003 0.000 0.278 301 C C 2.796 177.901 174.990 0.191 0.000 1.295 301 C CA 1.047 60.150 59.018 0.143 0.000 1.738 301 C CB -1.410 26.390 27.740 0.100 0.000 1.987 301 C HN 0.553 nan 8.230 nan 0.000 0.492 302 H N -1.239 117.920 119.070 0.149 0.000 2.387 302 H HA -0.227 4.330 4.556 0.003 0.000 0.299 302 H C 2.048 177.486 175.328 0.183 0.000 1.099 302 H CA 2.267 58.402 56.048 0.145 0.000 1.315 302 H CB -0.322 29.524 29.762 0.140 0.000 1.380 302 H HN 0.668 nan 8.280 nan 0.000 0.513 303 W N 0.445 121.743 121.300 -0.004 0.000 2.409 303 W HA -0.060 4.602 4.660 0.003 0.000 0.299 303 W C 2.084 178.559 176.519 -0.073 0.000 1.203 303 W CA 1.417 58.731 57.345 -0.052 0.000 1.298 303 W CB -0.287 29.184 29.460 0.019 0.000 1.127 303 W HN 0.197 nan 8.180 nan 0.000 0.528 304 I N 0.498 121.254 120.570 0.310 0.000 2.208 304 I HA -0.375 3.797 4.170 0.003 0.000 0.245 304 I C 2.647 178.752 176.117 -0.020 0.000 1.097 304 I CA 2.084 63.492 61.300 0.181 0.000 1.363 304 I CB -0.565 37.542 38.000 0.178 0.000 1.051 304 I HN 0.125 nan 8.210 nan 0.000 0.413 305 S N 0.201 115.872 115.700 -0.048 0.000 2.470 305 S HA 0.139 4.610 4.470 0.003 0.000 0.222 305 S C 2.116 176.622 174.600 -0.156 0.000 1.024 305 S CA 0.370 58.525 58.200 -0.074 0.000 0.931 305 S CB 0.079 63.261 63.200 -0.029 0.000 0.791 305 S HN 0.319 nan 8.310 nan 0.000 0.513 306 A N 3.314 125.972 122.820 -0.271 0.000 1.902 306 A HA -0.074 4.248 4.320 0.003 0.000 0.217 306 A C 2.384 179.806 177.584 -0.270 0.000 1.181 306 A CA 1.536 53.387 52.037 -0.310 0.000 0.623 306 A CB -0.582 18.159 19.000 -0.433 0.000 0.818 306 A HN 0.805 nan 8.150 nan 0.000 0.443 307 R N -1.291 119.006 120.500 -0.338 0.000 2.307 307 R HA 0.357 4.699 4.340 0.003 0.000 0.200 307 R C 0.287 176.464 176.300 -0.204 0.000 0.893 307 R CA -0.051 55.855 56.100 -0.323 0.000 1.042 307 R CB -0.331 29.657 30.300 -0.520 0.000 1.059 307 R HN 0.320 nan 8.270 nan 0.000 0.530 308 I N 3.339 123.818 120.570 -0.152 0.000 2.668 308 I HA -0.053 4.119 4.170 0.003 0.000 0.309 308 I C -0.464 175.615 176.117 -0.062 0.000 1.195 308 I CA 0.675 61.935 61.300 -0.068 0.000 1.919 308 I CB -0.381 37.607 38.000 -0.020 0.000 1.551 308 I HN 0.392 nan 8.210 nan 0.000 0.908 309 S N 0.000 115.659 115.700 -0.069 0.000 2.498 309 S HA 0.000 4.472 4.470 0.003 0.000 0.327 309 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 309 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 309 S HN 0.000 nan 8.310 nan 0.000 0.517