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 3m81_1_F DATA FIRST_RESID 3 DATA SEQUENCE FFDLPLEELK KYRPERYEEK DFDEFWEETL AESEKFPLDP VFERMESHLK DATA SEQUENCE TVEAYDVTFS GYRGQRIKGW LLVPKLEEEK LPCVVQYIGY NGGRGFPHDW DATA SEQUENCE LFWPSMGYIC FVMDTRGQGS GWLKGDTPDY PEGPVDPQYP GFMTRGILDP DATA SEQUENCE RTYYYRRVFT DAVRAVEAAA SFPQVDQERI VIAGGSQGGG IALAVSALSK DATA SEQUENCE KAKALLCDVP FLCHFRRAVQ LVDTHPYAEI TNFLKTHRDK EEIVFRTLSY DATA SEQUENCE FDGVNFAARA KIPALFSVGL MDNICPPSTV FAAYNYYAGP KEIRIYPYNN DATA SEQUENCE HEGGGSFQAV EQVKFLKKLF EK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.840 175.800 0.067 0.000 0.967 3 F CA 0.000 58.027 58.000 0.045 0.000 1.383 3 F CB 0.000 38.985 39.000 -0.024 0.000 1.145 4 F N -1.537 118.466 119.950 0.088 0.000 2.746 4 F HA 0.413 4.939 4.527 -0.001 0.000 0.297 4 F C 0.619 176.417 175.800 -0.004 0.000 1.113 4 F CA 0.086 58.114 58.000 0.046 0.000 1.367 4 F CB -0.020 39.001 39.000 0.036 0.000 1.111 4 F HN 0.127 nan 8.300 nan 0.000 0.590 5 D N 0.747 120.676 120.400 -0.786 0.000 2.564 5 D HA 0.331 4.971 4.640 -0.001 0.000 0.273 5 D C -0.018 176.049 176.300 -0.388 0.000 1.192 5 D CA -0.638 52.964 54.000 -0.664 0.000 1.080 5 D CB 1.356 41.606 40.800 -0.918 0.000 1.160 5 D HN 0.000 nan 8.370 nan 0.000 0.607 6 L N 1.862 122.866 121.223 -0.366 0.000 2.543 6 L HA 0.071 4.410 4.340 -0.001 0.000 0.285 6 L C -1.595 175.098 176.870 -0.295 0.000 1.236 6 L CA -0.998 53.656 54.840 -0.310 0.000 0.871 6 L CB -0.103 41.721 42.059 -0.392 0.000 1.121 6 L HN 0.298 nan 8.230 nan 0.000 0.501 7 P HA -0.082 nan 4.420 nan 0.000 0.268 7 P C 0.552 177.718 177.300 -0.224 0.000 1.208 7 P CA -0.416 62.601 63.100 -0.139 0.000 0.777 7 P CB 0.780 32.441 31.700 -0.065 0.000 0.875 8 L N 2.756 123.859 121.223 -0.200 0.000 2.079 8 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 8 L C 2.738 179.452 176.870 -0.260 0.000 1.081 8 L CA 2.819 57.494 54.840 -0.276 0.000 0.752 8 L CB -1.870 40.089 42.059 -0.167 0.000 0.896 8 L HN 0.560 nan 8.230 nan 0.000 0.433 9 E N -0.601 119.505 120.200 -0.157 0.000 2.110 9 E HA -0.265 4.085 4.350 -0.001 0.000 0.193 9 E C 2.026 178.539 176.600 -0.146 0.000 0.988 9 E CA 1.681 58.007 56.400 -0.124 0.000 0.804 9 E CB -0.732 28.923 29.700 -0.074 0.000 0.745 9 E HN 0.775 nan 8.360 nan 0.000 0.458 10 E N -0.463 119.634 120.200 -0.172 0.000 2.122 10 E HA 0.112 4.461 4.350 -0.001 0.000 0.190 10 E C 2.308 178.777 176.600 -0.218 0.000 0.977 10 E CA 0.467 56.771 56.400 -0.160 0.000 0.820 10 E CB -0.036 29.569 29.700 -0.159 0.000 0.770 10 E HN 0.468 nan 8.360 nan 0.000 0.462 11 L N 1.034 122.018 121.223 -0.399 0.000 2.042 11 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 11 L C 2.230 178.743 176.870 -0.595 0.000 1.076 11 L CA 1.352 55.809 54.840 -0.639 0.000 0.749 11 L CB -0.277 41.070 42.059 -1.188 0.000 0.893 11 L HN 0.030 nan 8.230 nan 0.000 0.432 12 K N -0.133 119.981 120.400 -0.477 0.000 2.362 12 K HA -0.124 4.196 4.320 -0.001 0.000 0.200 12 K C 1.471 178.055 176.600 -0.027 0.000 1.046 12 K CA 0.932 57.116 56.287 -0.171 0.000 0.952 12 K CB 0.122 32.567 32.500 -0.091 0.000 0.753 12 K HN 0.274 nan 8.250 nan 0.000 0.466 13 K N -0.595 119.778 120.400 -0.046 0.000 2.374 13 K HA 0.041 4.361 4.320 -0.001 0.000 0.202 13 K C -0.575 176.045 176.600 0.033 0.000 1.040 13 K CA -0.326 55.952 56.287 -0.015 0.000 1.085 13 K CB 0.503 32.987 32.500 -0.026 0.000 0.873 13 K HN -0.017 nan 8.250 nan 0.000 0.539 14 Y N 2.678 122.924 120.300 -0.091 0.000 2.587 14 Y HA 0.058 4.608 4.550 -0.001 0.000 0.344 14 Y C -0.432 175.437 175.900 -0.051 0.000 1.061 14 Y CA -0.210 57.857 58.100 -0.054 0.000 1.370 14 Y CB 0.233 38.673 38.460 -0.032 0.000 1.163 14 Y HN -0.138 nan 8.280 nan 0.000 0.527 15 R N 7.543 127.826 120.500 -0.362 0.000 2.639 15 R HA 0.254 4.593 4.340 -0.001 0.000 0.273 15 R C -2.588 173.527 176.300 -0.307 0.000 1.732 15 R CA -1.653 54.187 56.100 -0.432 0.000 1.586 15 R CB 0.681 30.686 30.300 -0.492 0.000 1.263 15 R HN 0.523 nan 8.270 nan 0.000 0.615 16 P HA -0.004 nan 4.420 nan 0.000 0.272 16 P C -0.446 176.792 177.300 -0.103 0.000 1.230 16 P CA -0.266 62.647 63.100 -0.313 0.000 0.788 16 P CB 0.941 32.390 31.700 -0.418 0.000 0.949 17 E N 1.484 121.646 120.200 -0.063 0.000 2.415 17 E HA -0.005 4.344 4.350 -0.001 0.000 0.263 17 E C 0.006 176.534 176.600 -0.121 0.000 0.995 17 E CA -0.090 56.280 56.400 -0.049 0.000 0.915 17 E CB 0.395 30.079 29.700 -0.027 0.000 0.951 17 E HN 0.237 nan 8.360 nan 0.000 0.449 18 R N 2.786 123.164 120.500 -0.203 0.000 2.441 18 R HA 0.130 4.470 4.340 -0.001 0.000 0.284 18 R C -0.756 175.471 176.300 -0.121 0.000 1.070 18 R CA -0.400 55.522 56.100 -0.298 0.000 1.047 18 R CB 0.670 30.652 30.300 -0.530 0.000 1.016 18 R HN 0.449 nan 8.270 nan 0.000 0.477 19 Y N 2.891 123.060 120.300 -0.218 0.000 2.328 19 Y HA 0.266 4.816 4.550 -0.001 0.000 0.336 19 Y C -0.902 174.878 175.900 -0.201 0.000 0.960 19 Y CA -0.952 57.051 58.100 -0.161 0.000 1.134 19 Y CB 0.957 39.362 38.460 -0.091 0.000 1.166 19 Y HN 0.698 nan 8.280 nan 0.000 0.464 20 E N 4.137 123.900 120.200 -0.729 0.000 2.392 20 E HA 0.349 4.698 4.350 -0.001 0.000 0.279 20 E C -1.435 174.815 176.600 -0.583 0.000 0.964 20 E CA -1.066 54.847 56.400 -0.812 0.000 0.777 20 E CB 1.649 30.951 29.700 -0.663 0.000 1.249 20 E HN 0.438 nan 8.360 nan 0.000 0.449 21 E N 1.437 121.292 120.200 -0.575 0.000 2.374 21 E HA 0.102 4.451 4.350 -0.001 0.000 0.260 21 E C 0.298 176.831 176.600 -0.112 0.000 1.101 21 E CA -0.170 56.069 56.400 -0.269 0.000 0.907 21 E CB 1.108 30.669 29.700 -0.232 0.000 1.014 21 E HN 0.501 nan 8.360 nan 0.000 0.427 22 K N 0.758 121.148 120.400 -0.016 0.000 2.209 22 K HA -0.145 4.174 4.320 -0.001 0.000 0.204 22 K C 0.865 177.511 176.600 0.077 0.000 1.048 22 K CA 1.377 57.678 56.287 0.022 0.000 0.940 22 K CB 0.107 32.625 32.500 0.030 0.000 0.729 22 K HN 0.396 nan 8.250 nan 0.000 0.451 23 D N -0.060 120.409 120.400 0.114 0.000 2.336 23 D HA -0.089 4.551 4.640 -0.001 0.000 0.228 23 D C 1.204 177.668 176.300 0.273 0.000 1.120 23 D CA -0.240 53.867 54.000 0.178 0.000 0.839 23 D CB -0.390 40.516 40.800 0.177 0.000 0.932 23 D HN 0.066 nan 8.370 nan 0.000 0.509 24 F N 2.023 122.008 119.950 0.059 0.000 2.043 24 F HA -0.271 4.256 4.527 -0.001 0.000 0.297 24 F C 1.670 177.662 175.800 0.320 0.000 1.118 24 F CA 2.023 60.081 58.000 0.097 0.000 1.202 24 F CB 0.013 38.941 39.000 -0.120 0.000 0.965 24 F HN -0.107 nan 8.300 nan 0.000 0.482 25 D N -0.106 120.568 120.400 0.457 0.000 2.117 25 D HA -0.168 4.472 4.640 -0.001 0.000 0.197 25 D C 2.014 178.469 176.300 0.258 0.000 0.987 25 D CA 1.762 55.989 54.000 0.379 0.000 0.829 25 D CB -0.321 40.647 40.800 0.281 0.000 0.961 25 D HN 0.425 nan 8.370 nan 0.000 0.460 26 E N 0.492 120.809 120.200 0.196 0.000 2.077 26 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 26 E C 1.798 178.445 176.600 0.080 0.000 0.989 26 E CA 0.330 56.806 56.400 0.125 0.000 0.800 26 E CB -0.486 29.279 29.700 0.109 0.000 0.746 26 E HN 0.256 nan 8.360 nan 0.000 0.452 27 F N -0.348 119.562 119.950 -0.067 0.000 2.091 27 F HA -0.242 4.285 4.527 -0.001 0.000 0.299 27 F C 1.570 177.162 175.800 -0.347 0.000 1.103 27 F CA 1.707 59.543 58.000 -0.274 0.000 1.228 27 F CB -0.360 38.377 39.000 -0.438 0.000 0.984 27 F HN 0.051 nan 8.300 nan 0.000 0.477 28 W N 0.625 121.874 121.300 -0.085 0.000 2.409 28 W HA -0.032 4.627 4.660 -0.001 0.000 0.299 28 W C 2.474 178.944 176.519 -0.082 0.000 1.203 28 W CA 1.158 58.433 57.345 -0.116 0.000 1.298 28 W CB -0.590 28.891 29.460 0.035 0.000 1.127 28 W HN -0.005 nan 8.180 nan 0.000 0.528 29 E N 0.539 120.837 120.200 0.163 0.000 2.038 29 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 29 E C 1.862 178.472 176.600 0.017 0.000 1.000 29 E CA 1.904 58.363 56.400 0.098 0.000 0.803 29 E CB -0.229 29.524 29.700 0.090 0.000 0.750 29 E HN 0.335 nan 8.360 nan 0.000 0.448 30 E N -0.326 119.840 120.200 -0.058 0.000 2.077 30 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 30 E C 2.174 178.691 176.600 -0.139 0.000 0.989 30 E CA 1.550 57.889 56.400 -0.102 0.000 0.800 30 E CB -0.076 29.536 29.700 -0.146 0.000 0.746 30 E HN 0.223 nan 8.360 nan 0.000 0.452 31 T N 1.601 116.001 114.554 -0.257 0.000 2.708 31 T HA -0.136 4.213 4.350 -0.001 0.000 0.266 31 T C 1.993 176.684 174.700 -0.015 0.000 1.037 31 T CA 0.929 62.896 62.100 -0.222 0.000 1.146 31 T CB -0.199 68.431 68.868 -0.398 0.000 0.865 31 T HN 0.076 nan 8.240 nan 0.000 0.435 32 L N 0.705 121.968 121.223 0.067 0.000 2.027 32 L HA -0.024 4.316 4.340 -0.001 0.000 0.206 32 L C 3.101 180.004 176.870 0.055 0.000 1.074 32 L CA 1.116 56.018 54.840 0.104 0.000 0.745 32 L CB -0.766 41.375 42.059 0.137 0.000 0.898 32 L HN 0.225 nan 8.230 nan 0.000 0.433 33 A N 0.170 123.007 122.820 0.029 0.000 1.892 33 A HA -0.282 4.038 4.320 -0.001 0.000 0.218 33 A C 2.176 179.764 177.584 0.006 0.000 1.188 33 A CA 2.124 54.169 52.037 0.014 0.000 0.631 33 A CB -0.579 18.422 19.000 0.001 0.000 0.822 33 A HN 0.421 nan 8.150 nan 0.000 0.447 34 E N -0.497 119.696 120.200 -0.011 0.000 2.077 34 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 34 E C 2.284 178.928 176.600 0.073 0.000 0.989 34 E CA 1.391 57.789 56.400 -0.003 0.000 0.800 34 E CB -0.096 29.577 29.700 -0.045 0.000 0.746 34 E HN 0.558 nan 8.360 nan 0.000 0.452 35 S N 0.137 115.859 115.700 0.038 0.000 2.428 35 S HA -0.096 4.373 4.470 -0.001 0.000 0.230 35 S C 1.535 176.237 174.600 0.170 0.000 1.014 35 S CA 0.633 58.879 58.200 0.076 0.000 0.957 35 S CB -0.056 63.137 63.200 -0.011 0.000 0.784 35 S HN 0.234 nan 8.310 nan 0.000 0.499 36 E N 1.029 121.292 120.200 0.104 0.000 2.268 36 E HA -0.027 4.323 4.350 -0.001 0.000 0.195 36 E C 1.637 178.272 176.600 0.057 0.000 0.995 36 E CA 0.605 57.054 56.400 0.082 0.000 0.836 36 E CB 0.082 29.812 29.700 0.050 0.000 0.763 36 E HN 0.371 nan 8.360 nan 0.000 0.491 37 K N 0.069 120.482 120.400 0.022 0.000 2.515 37 K HA -0.036 4.284 4.320 -0.001 0.000 0.196 37 K C -0.199 176.242 176.600 -0.264 0.000 1.038 37 K CA 0.422 56.629 56.287 -0.133 0.000 0.967 37 K CB 0.081 32.448 32.500 -0.222 0.000 0.780 37 K HN 0.038 nan 8.250 nan 0.000 0.483 38 F N 1.820 121.737 119.950 -0.057 0.000 2.422 38 F HA 0.261 4.787 4.527 -0.001 0.000 0.333 38 F C -1.923 173.860 175.800 -0.029 0.000 1.095 38 F CA -3.262 54.706 58.000 -0.054 0.000 1.038 38 F CB 0.543 39.495 39.000 -0.080 0.000 1.156 38 F HN -0.143 nan 8.300 nan 0.000 0.483 39 P HA 0.080 nan 4.420 nan 0.000 0.280 39 P C 0.640 178.003 177.300 0.105 0.000 1.244 39 P CA -0.313 62.841 63.100 0.090 0.000 0.784 39 P CB 1.390 33.123 31.700 0.055 0.000 0.913 40 L N 2.907 124.188 121.223 0.098 0.000 2.079 40 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 40 L C 0.630 177.565 176.870 0.110 0.000 1.081 40 L CA 1.808 56.721 54.840 0.122 0.000 0.752 40 L CB -1.389 40.735 42.059 0.108 0.000 0.896 40 L HN 0.570 nan 8.230 nan 0.000 0.433 41 D N -0.548 119.898 120.400 0.077 0.000 2.740 41 D HA -0.145 4.495 4.640 -0.001 0.000 0.231 41 D C -2.180 174.146 176.300 0.044 0.000 1.194 41 D CA 0.447 54.480 54.000 0.054 0.000 0.673 41 D CB -0.499 40.325 40.800 0.040 0.000 0.995 41 D HN 0.306 nan 8.370 nan 0.000 0.411 42 P HA 0.193 nan 4.420 nan 0.000 0.276 42 P C -0.552 176.640 177.300 -0.180 0.000 1.230 42 P CA -0.413 62.648 63.100 -0.064 0.000 0.776 42 P CB 1.457 33.142 31.700 -0.025 0.000 0.888 43 V N 4.847 124.567 119.914 -0.324 0.000 2.443 43 V HA 0.359 4.478 4.120 -0.001 0.000 0.293 43 V C -0.417 175.464 176.094 -0.355 0.000 1.021 43 V CA -0.363 61.812 62.300 -0.208 0.000 0.848 43 V CB 0.951 32.741 31.823 -0.055 0.000 0.998 43 V HN 0.328 nan 8.190 nan 0.000 0.424 44 F N 2.723 122.780 119.950 0.179 0.000 2.426 44 F HA 0.617 5.143 4.527 -0.001 0.000 0.348 44 F C 0.299 176.298 175.800 0.330 0.000 1.124 44 F CA -0.568 57.566 58.000 0.223 0.000 1.008 44 F CB 1.667 40.749 39.000 0.137 0.000 1.139 44 F HN 0.443 nan 8.300 nan 0.000 0.452 45 E N 2.575 123.080 120.200 0.508 0.000 2.216 45 E HA 0.392 4.742 4.350 -0.001 0.000 0.260 45 E C -0.642 176.154 176.600 0.328 0.000 0.880 45 E CA -1.133 55.494 56.400 0.377 0.000 0.765 45 E CB 0.959 30.789 29.700 0.217 0.000 1.174 45 E HN 0.449 nan 8.360 nan 0.000 0.417 46 R N 4.280 124.899 120.500 0.198 0.000 2.522 46 R HA 0.109 4.449 4.340 -0.001 0.000 0.284 46 R C -0.473 175.782 176.300 -0.075 0.000 1.032 46 R CA 0.511 56.492 56.100 -0.199 0.000 1.049 46 R CB 0.367 30.558 30.300 -0.181 0.000 0.956 46 R HN 0.522 nan 8.270 nan 0.000 0.422 47 M N 3.202 122.730 119.600 -0.120 0.000 2.363 47 M HA 0.252 4.732 4.480 -0.001 0.000 0.343 47 M C -0.059 176.195 176.300 -0.075 0.000 1.165 47 M CA -0.534 54.744 55.300 -0.036 0.000 1.046 47 M CB 1.691 34.282 32.600 -0.014 0.000 1.648 47 M HN 0.594 nan 8.290 nan 0.000 0.452 48 E N 1.314 121.484 120.200 -0.050 0.000 2.366 48 E HA 0.205 4.554 4.350 -0.001 0.000 0.266 48 E C -0.612 175.922 176.600 -0.109 0.000 1.015 48 E CA 0.227 56.576 56.400 -0.086 0.000 0.906 48 E CB 0.855 30.510 29.700 -0.074 0.000 0.979 48 E HN 0.509 nan 8.360 nan 0.000 0.443 49 S N 1.439 117.044 115.700 -0.158 0.000 2.579 49 S HA 0.211 4.680 4.470 -0.001 0.000 0.272 49 S C 0.000 174.461 174.600 -0.232 0.000 1.141 49 S CA -0.734 57.380 58.200 -0.143 0.000 0.843 49 S CB 0.895 64.042 63.200 -0.088 0.000 1.122 49 S HN 0.610 nan 8.310 nan 0.000 0.468 50 H N 1.880 120.920 119.070 -0.050 0.000 2.551 50 H HA 0.242 4.798 4.556 -0.001 0.000 0.266 50 H C 0.276 175.574 175.328 -0.049 0.000 0.977 50 H CA 0.261 56.277 56.048 -0.054 0.000 1.163 50 H CB 0.104 29.822 29.762 -0.073 0.000 1.381 50 H HN 0.311 nan 8.280 nan 0.000 0.581 51 L N 1.617 122.864 121.223 0.040 0.000 2.540 51 L HA -0.081 4.258 4.340 -0.001 0.000 0.276 51 L C 1.194 178.066 176.870 0.004 0.000 1.212 51 L CA 0.264 55.116 54.840 0.019 0.000 0.893 51 L CB 0.691 42.755 42.059 0.009 0.000 1.138 51 L HN -0.016 nan 8.230 nan 0.000 0.491 52 K N 0.541 120.947 120.400 0.010 0.000 2.399 52 K HA 0.074 4.394 4.320 -0.001 0.000 0.196 52 K C 1.607 178.213 176.600 0.009 0.000 1.117 52 K CA 0.792 57.082 56.287 0.005 0.000 0.965 52 K CB 0.306 32.809 32.500 0.006 0.000 0.983 52 K HN 0.735 nan 8.250 nan 0.000 0.531 53 T N -1.937 112.627 114.554 0.015 0.000 3.086 53 T HA 0.272 4.622 4.350 -0.001 0.000 0.250 53 T C 0.539 175.259 174.700 0.035 0.000 1.074 53 T CA -0.218 61.895 62.100 0.022 0.000 0.988 53 T CB 0.212 69.091 68.868 0.019 0.000 0.988 53 T HN -0.229 nan 8.240 nan 0.000 0.530 54 V N 1.089 121.024 119.914 0.035 0.000 2.841 54 V HA 0.426 4.546 4.120 -0.001 0.000 0.310 54 V C -1.121 174.993 176.094 0.032 0.000 1.090 54 V CA -1.160 61.171 62.300 0.051 0.000 0.930 54 V CB 2.522 34.383 31.823 0.064 0.000 1.014 54 V HN 0.328 nan 8.190 nan 0.000 0.425 55 E N 2.446 122.679 120.200 0.054 0.000 2.174 55 E HA 0.701 5.051 4.350 -0.001 0.000 0.282 55 E C -0.371 176.228 176.600 -0.001 0.000 0.992 55 E CA -0.392 56.009 56.400 0.002 0.000 0.803 55 E CB 1.893 31.632 29.700 0.065 0.000 1.090 55 E HN 0.831 nan 8.360 nan 0.000 0.396 56 A N 3.554 126.295 122.820 -0.132 0.000 2.317 56 A HA 0.585 4.904 4.320 -0.001 0.000 0.327 56 A C -1.474 176.010 177.584 -0.166 0.000 1.178 56 A CA -0.500 51.498 52.037 -0.065 0.000 0.817 56 A CB 0.393 19.320 19.000 -0.122 0.000 1.189 56 A HN 0.555 nan 8.150 nan 0.000 0.489 57 Y N 0.622 121.002 120.300 0.134 0.000 2.409 57 Y HA 0.364 4.913 4.550 -0.001 0.000 0.343 57 Y C 0.075 176.202 175.900 0.378 0.000 0.973 57 Y CA -0.941 57.297 58.100 0.231 0.000 1.064 57 Y CB 1.676 40.281 38.460 0.241 0.000 1.207 57 Y HN 0.696 nan 8.280 nan 0.000 0.452 58 D N 2.253 122.958 120.400 0.509 0.000 2.348 58 D HA 0.307 4.947 4.640 -0.001 0.000 0.253 58 D C -0.836 175.567 176.300 0.172 0.000 1.161 58 D CA 0.270 54.489 54.000 0.365 0.000 0.876 58 D CB 1.048 42.004 40.800 0.259 0.000 1.160 58 D HN 0.270 nan 8.370 nan 0.000 0.459 59 V N 3.255 123.153 119.914 -0.026 0.000 2.732 59 V HA 0.614 4.733 4.120 -0.001 0.000 0.310 59 V C 0.315 176.331 176.094 -0.131 0.000 1.053 59 V CA -0.571 61.660 62.300 -0.116 0.000 0.957 59 V CB 2.157 33.849 31.823 -0.218 0.000 1.018 59 V HN 0.656 nan 8.190 nan 0.000 0.452 60 T N 4.319 118.814 114.554 -0.099 0.000 3.032 60 T HA 0.722 5.071 4.350 -0.001 0.000 0.312 60 T C -0.990 173.739 174.700 0.048 0.000 1.078 60 T CA -0.344 61.721 62.100 -0.058 0.000 1.028 60 T CB 1.364 70.178 68.868 -0.088 0.000 1.091 60 T HN 0.693 nan 8.240 nan 0.000 0.457 61 F N -0.798 119.105 119.950 -0.080 0.000 2.711 61 F HA 0.840 5.367 4.527 -0.001 0.000 0.313 61 F C -0.937 174.844 175.800 -0.033 0.000 1.141 61 F CA -1.199 56.772 58.000 -0.049 0.000 0.941 61 F CB 0.958 39.960 39.000 0.004 0.000 1.349 61 F HN 0.343 nan 8.300 nan 0.000 0.464 62 S N 0.916 116.622 115.700 0.011 0.000 2.438 62 S HA 0.635 5.104 4.470 -0.001 0.000 0.293 62 S C 0.325 174.908 174.600 -0.027 0.000 1.141 62 S CA -0.129 58.001 58.200 -0.118 0.000 1.080 62 S CB 0.927 64.110 63.200 -0.028 0.000 0.978 62 S HN 1.103 nan 8.310 nan 0.000 0.479 63 G N 1.218 109.892 108.800 -0.210 0.000 3.434 63 G HA2 0.256 4.215 3.960 -0.001 0.000 0.192 63 G HA3 0.256 4.215 3.960 -0.001 0.000 0.192 63 G C -0.535 174.363 174.900 -0.003 0.000 1.704 63 G CA -0.445 44.648 45.100 -0.012 0.000 0.936 63 G HN 0.623 nan 8.290 nan 0.000 0.623 64 Y N 2.117 122.351 120.300 -0.110 0.000 2.650 64 Y HA 0.245 4.794 4.550 -0.001 0.000 0.331 64 Y C 1.236 176.961 175.900 -0.292 0.000 1.165 64 Y CA 0.246 58.270 58.100 -0.127 0.000 1.473 64 Y CB 0.029 38.435 38.460 -0.089 0.000 1.224 64 Y HN 0.503 nan 8.280 nan 0.000 0.533 65 R N 4.202 124.232 120.500 -0.784 0.000 3.322 65 R HA -0.231 4.109 4.340 -0.001 0.000 0.253 65 R C 1.036 176.443 176.300 -1.487 0.000 0.987 65 R CA 0.777 56.196 56.100 -1.135 0.000 0.666 65 R CB -2.140 27.564 30.300 -0.992 0.000 1.072 65 R HN 1.327 nan 8.270 nan 0.000 0.447 66 G N -0.401 107.723 108.800 -1.127 0.000 2.168 66 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.263 66 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.263 66 G C 0.146 174.723 174.900 -0.538 0.000 0.977 66 G CA 0.730 45.353 45.100 -0.796 0.000 0.659 66 G HN 0.527 nan 8.290 nan 0.000 0.533 67 Q N 0.209 119.683 119.800 -0.543 0.000 2.332 67 Q HA 0.420 4.759 4.340 -0.001 0.000 0.263 67 Q C 0.458 176.227 176.000 -0.385 0.000 0.979 67 Q CA -0.242 55.218 55.803 -0.570 0.000 0.885 67 Q CB 0.546 28.921 28.738 -0.606 0.000 1.218 67 Q HN 0.194 nan 8.270 nan 0.000 0.405 68 R N 2.576 122.890 120.500 -0.311 0.000 2.210 68 R HA 0.287 4.626 4.340 -0.001 0.000 0.338 68 R C -0.491 175.666 176.300 -0.239 0.000 1.062 68 R CA -0.300 55.653 56.100 -0.246 0.000 0.902 68 R CB 0.126 30.338 30.300 -0.147 0.000 1.050 68 R HN 0.488 nan 8.270 nan 0.000 0.461 69 I N 3.455 123.736 120.570 -0.482 0.000 2.359 69 I HA 0.283 4.452 4.170 -0.001 0.000 0.294 69 I C 0.734 176.634 176.117 -0.362 0.000 0.987 69 I CA -0.983 60.024 61.300 -0.489 0.000 1.225 69 I CB 1.063 38.543 38.000 -0.865 0.000 1.366 69 I HN 0.133 nan 8.210 nan 0.000 0.466 70 K N 3.553 123.808 120.400 -0.241 0.000 2.090 70 K HA 0.805 5.124 4.320 -0.001 0.000 0.250 70 K C 0.325 176.770 176.600 -0.258 0.000 1.004 70 K CA -0.444 55.687 56.287 -0.259 0.000 0.919 70 K CB 1.719 34.018 32.500 -0.334 0.000 1.045 70 K HN 0.917 nan 8.250 nan 0.000 0.471 71 G N -0.283 108.264 108.800 -0.422 0.000 2.548 71 G HA2 0.514 4.473 3.960 -0.001 0.000 0.301 71 G HA3 0.514 4.473 3.960 -0.001 0.000 0.301 71 G C -1.977 172.514 174.900 -0.682 0.000 1.349 71 G CA -0.909 43.846 45.100 -0.576 0.000 0.792 71 G HN 0.477 nan 8.290 nan 0.000 0.481 72 W N -0.814 120.248 121.300 -0.397 0.000 2.761 72 W HA 0.695 5.354 4.660 -0.001 0.000 0.340 72 W C -0.702 175.620 176.519 -0.328 0.000 1.072 72 W CA -0.939 56.257 57.345 -0.248 0.000 1.215 72 W CB 2.520 31.890 29.460 -0.149 0.000 1.420 72 W HN 0.441 nan 8.180 nan 0.000 0.519 73 L N 3.525 124.854 121.223 0.177 0.000 2.349 73 L HA 0.605 4.945 4.340 -0.001 0.000 0.278 73 L C -1.334 175.622 176.870 0.142 0.000 0.996 73 L CA -0.534 54.336 54.840 0.050 0.000 0.825 73 L CB 0.940 42.966 42.059 -0.056 0.000 1.243 73 L HN 0.335 nan 8.230 nan 0.000 0.412 74 L N 6.085 127.363 121.223 0.093 0.000 2.319 74 L HA 0.601 4.941 4.340 -0.001 0.000 0.281 74 L C -0.854 176.074 176.870 0.096 0.000 1.005 74 L CA -0.696 54.218 54.840 0.124 0.000 0.828 74 L CB 1.804 43.952 42.059 0.149 0.000 1.227 74 L HN 0.267 nan 8.230 nan 0.000 0.415 75 V N 4.938 124.922 119.914 0.116 0.000 2.357 75 V HA 0.389 4.508 4.120 -0.001 0.000 0.284 75 V C -2.004 174.162 176.094 0.121 0.000 1.018 75 V CA -1.672 60.692 62.300 0.108 0.000 0.841 75 V CB 1.510 33.430 31.823 0.162 0.000 0.991 75 V HN 0.541 nan 8.190 nan 0.000 0.437 76 P HA 0.204 nan 4.420 nan 0.000 0.275 76 P C -0.650 176.697 177.300 0.079 0.000 1.227 76 P CA -0.523 62.632 63.100 0.091 0.000 0.781 76 P CB 0.825 32.582 31.700 0.095 0.000 0.906 77 K N 3.331 123.769 120.400 0.064 0.000 2.110 77 K HA 0.283 4.603 4.320 -0.001 0.000 0.260 77 K C -0.072 176.553 176.600 0.041 0.000 1.126 77 K CA 0.046 56.366 56.287 0.054 0.000 1.005 77 K CB -0.479 32.046 32.500 0.042 0.000 1.336 77 K HN 0.448 nan 8.250 nan 0.000 0.369 78 L N 0.332 121.579 121.223 0.041 0.000 2.333 78 L HA 0.167 4.507 4.340 -0.001 0.000 0.263 78 L C 1.540 178.423 176.870 0.021 0.000 1.014 78 L CA -0.729 54.127 54.840 0.027 0.000 0.820 78 L CB 1.943 44.016 42.059 0.023 0.000 1.352 78 L HN 0.235 nan 8.230 nan 0.000 0.421 79 E N -0.597 119.610 120.200 0.011 0.000 2.110 79 E HA -0.110 4.240 4.350 -0.001 0.000 0.193 79 E C 0.319 176.918 176.600 -0.000 0.000 0.988 79 E CA 0.692 57.095 56.400 0.006 0.000 0.804 79 E CB -0.044 29.657 29.700 0.002 0.000 0.745 79 E HN 0.567 nan 8.360 nan 0.000 0.458 80 E N 0.347 120.544 120.200 -0.006 0.000 2.568 80 E HA -0.090 4.260 4.350 -0.001 0.000 0.262 80 E C 1.135 177.725 176.600 -0.017 0.000 0.961 80 E CA 0.252 56.642 56.400 -0.017 0.000 0.945 80 E CB 0.724 30.406 29.700 -0.029 0.000 0.924 80 E HN 0.175 nan 8.360 nan 0.000 0.467 81 E N 2.746 122.930 120.200 -0.026 0.000 2.107 81 E HA -0.053 4.297 4.350 -0.001 0.000 0.191 81 E C -0.012 176.563 176.600 -0.041 0.000 0.982 81 E CA 1.055 57.436 56.400 -0.032 0.000 0.809 81 E CB 0.264 29.942 29.700 -0.038 0.000 0.756 81 E HN 0.268 nan 8.360 nan 0.000 0.459 82 K N 0.089 120.459 120.400 -0.050 0.000 2.376 82 K HA 0.527 4.846 4.320 -0.001 0.000 0.257 82 K C -0.622 175.934 176.600 -0.073 0.000 0.939 82 K CA -0.305 55.945 56.287 -0.062 0.000 0.809 82 K CB 1.971 34.425 32.500 -0.077 0.000 1.121 82 K HN 0.084 nan 8.250 nan 0.000 0.425 83 L N 3.983 125.166 121.223 -0.068 0.000 2.341 83 L HA 0.538 4.877 4.340 -0.001 0.000 0.267 83 L C -2.137 174.644 176.870 -0.149 0.000 1.009 83 L CA -2.168 52.611 54.840 -0.102 0.000 0.819 83 L CB 2.275 44.307 42.059 -0.045 0.000 1.323 83 L HN 0.371 nan 8.230 nan 0.000 0.425 84 P HA 0.103 nan 4.420 nan 0.000 0.274 84 P C -1.231 176.008 177.300 -0.102 0.000 1.246 84 P CA -0.471 62.452 63.100 -0.295 0.000 0.795 84 P CB 1.617 32.977 31.700 -0.566 0.000 1.006 85 C N 1.583 120.898 119.300 0.024 0.000 2.608 85 C HA 0.515 4.975 4.460 -0.001 0.000 0.325 85 C C -0.900 174.119 174.990 0.048 0.000 1.147 85 C CA -0.348 58.712 59.018 0.070 0.000 1.359 85 C CB 0.675 28.409 27.740 -0.010 0.000 1.912 85 C HN 0.335 nan 8.230 nan 0.000 0.466 86 V N 6.561 126.458 119.914 -0.029 0.000 2.347 86 V HA 0.393 4.512 4.120 -0.001 0.000 0.280 86 V C -0.011 175.985 176.094 -0.164 0.000 1.021 86 V CA -0.406 61.745 62.300 -0.248 0.000 0.847 86 V CB 1.498 32.885 31.823 -0.728 0.000 0.990 86 V HN 0.724 nan 8.190 nan 0.000 0.444 87 V N 5.112 124.903 119.914 -0.204 0.000 2.368 87 V HA 0.306 4.425 4.120 -0.001 0.000 0.266 87 V C 0.097 175.909 176.094 -0.471 0.000 1.045 87 V CA -0.336 61.801 62.300 -0.271 0.000 0.899 87 V CB 1.183 32.800 31.823 -0.342 0.000 1.006 87 V HN 0.956 nan 8.190 nan 0.000 0.470 88 Q N 4.700 124.260 119.800 -0.401 0.000 2.290 88 Q HA 0.476 4.816 4.340 -0.001 0.000 0.259 88 Q C -1.483 174.230 176.000 -0.478 0.000 0.941 88 Q CA -0.230 55.362 55.803 -0.351 0.000 0.912 88 Q CB 1.073 29.712 28.738 -0.164 0.000 1.244 88 Q HN 0.626 nan 8.270 nan 0.000 0.441 89 Y N 2.844 123.178 120.300 0.057 0.000 2.453 89 Y HA 0.546 5.095 4.550 -0.001 0.000 0.326 89 Y C 0.018 176.016 175.900 0.163 0.000 1.186 89 Y CA -0.989 57.165 58.100 0.089 0.000 1.200 89 Y CB 1.117 39.640 38.460 0.105 0.000 1.247 89 Y HN 0.473 nan 8.280 nan 0.000 0.482 90 I N 1.286 122.074 120.570 0.362 0.000 2.493 90 I HA 0.492 4.662 4.170 -0.001 0.000 0.298 90 I C 0.766 177.149 176.117 0.443 0.000 0.998 90 I CA -1.008 60.535 61.300 0.404 0.000 1.137 90 I CB 1.613 39.791 38.000 0.297 0.000 1.310 90 I HN 0.767 nan 8.210 nan 0.000 0.445 91 G N 2.950 112.098 108.800 0.581 0.000 2.667 91 G HA2 0.063 4.022 3.960 -0.001 0.000 0.250 91 G HA3 0.063 4.022 3.960 -0.001 0.000 0.250 91 G C -0.770 174.488 174.900 0.596 0.000 1.212 91 G CA -0.117 45.324 45.100 0.568 0.000 0.874 91 G HN 0.523 nan 8.290 nan 0.000 0.561 92 Y N 0.676 121.200 120.300 0.373 0.000 2.811 92 Y HA -0.070 4.480 4.550 -0.001 0.000 0.334 92 Y C 1.502 177.625 175.900 0.372 0.000 1.247 92 Y CA 1.364 59.644 58.100 0.299 0.000 1.526 92 Y CB 0.370 38.938 38.460 0.181 0.000 1.284 92 Y HN 0.708 nan 8.280 nan 0.000 0.586 93 N N 1.369 119.976 118.700 -0.155 0.000 2.778 93 N HA -0.179 4.560 4.740 -0.001 0.000 0.249 93 N C -0.202 175.145 175.510 -0.270 0.000 1.069 93 N CA 1.163 54.149 53.050 -0.106 0.000 0.831 93 N CB -1.250 37.346 38.487 0.183 0.000 1.142 93 N HN 0.839 nan 8.380 nan 0.000 0.573 94 G N -1.719 106.883 108.800 -0.329 0.000 2.509 94 G HA2 0.775 4.735 3.960 -0.001 0.000 0.328 94 G HA3 0.775 4.735 3.960 -0.001 0.000 0.328 94 G C 0.318 174.972 174.900 -0.409 0.000 1.194 94 G CA 0.147 44.772 45.100 -0.793 0.000 0.967 94 G HN 0.365 nan 8.290 nan 0.000 0.488 95 G N -1.407 107.159 108.800 -0.390 0.000 2.749 95 G HA2 0.462 4.421 3.960 -0.001 0.000 0.300 95 G HA3 0.462 4.421 3.960 -0.001 0.000 0.300 95 G C 0.708 175.586 174.900 -0.037 0.000 1.352 95 G CA -0.158 44.826 45.100 -0.193 0.000 0.789 95 G HN 0.746 nan 8.290 nan 0.000 0.509 96 R N -0.544 119.925 120.500 -0.051 0.000 2.237 96 R HA 0.284 4.623 4.340 -0.001 0.000 0.219 96 R C 1.475 178.035 176.300 0.434 0.000 1.080 96 R CA 1.181 57.328 56.100 0.080 0.000 0.995 96 R CB -0.664 29.431 30.300 -0.341 0.000 0.875 96 R HN 1.594 nan 8.270 nan 0.000 0.462 97 G N 0.903 109.775 108.800 0.120 0.000 2.614 97 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.303 97 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.303 97 G C -0.301 174.617 174.900 0.029 0.000 1.270 97 G CA 0.592 45.657 45.100 -0.058 0.000 0.988 97 G HN 0.258 nan 8.290 nan 0.000 0.551 98 F N 1.298 121.346 119.950 0.164 0.000 2.497 98 F HA 0.562 5.089 4.527 -0.001 0.000 0.331 98 F C -0.950 174.588 175.800 -0.437 0.000 1.060 98 F CA -1.601 56.303 58.000 -0.159 0.000 0.989 98 F CB 1.523 40.199 39.000 -0.540 0.000 1.245 98 F HN 0.122 nan 8.300 nan 0.000 0.486 99 P HA -0.172 nan 4.420 nan 0.000 0.216 99 P C 0.873 178.114 177.300 -0.098 0.000 1.150 99 P CA 1.804 64.520 63.100 -0.640 0.000 0.837 99 P CB -0.292 30.995 31.700 -0.688 0.000 0.786 100 H N -2.580 116.482 119.070 -0.013 0.000 2.563 100 H HA 0.071 4.626 4.556 -0.001 0.000 0.272 100 H C 0.900 176.222 175.328 -0.009 0.000 1.005 100 H CA 0.500 56.552 56.048 0.007 0.000 1.171 100 H CB -1.266 28.479 29.762 -0.028 0.000 1.351 100 H HN 0.075 nan 8.280 nan 0.000 0.602 101 D N -0.093 120.159 120.400 -0.246 0.000 2.363 101 D HA -0.058 4.581 4.640 -0.001 0.000 0.226 101 D C -0.384 175.463 176.300 -0.755 0.000 1.020 101 D CA 0.472 54.181 54.000 -0.486 0.000 0.892 101 D CB -0.041 40.351 40.800 -0.681 0.000 0.900 101 D HN 0.674 nan 8.370 nan 0.000 0.531 102 W N 0.457 121.823 121.300 0.109 0.000 1.232 102 W HA 0.337 4.996 4.660 -0.001 0.000 0.294 102 W C 0.977 177.598 176.519 0.171 0.000 0.854 102 W CA -0.373 57.068 57.345 0.161 0.000 2.354 102 W CB -0.427 29.139 29.460 0.176 0.000 1.496 102 W HN -0.209 nan 8.180 nan 0.000 0.511 103 L N 0.295 121.673 121.223 0.259 0.000 2.554 103 L HA -0.010 4.329 4.340 -0.001 0.000 0.226 103 L C 2.275 179.253 176.870 0.180 0.000 1.137 103 L CA 0.666 55.627 54.840 0.200 0.000 0.863 103 L CB -0.331 41.801 42.059 0.123 0.000 0.985 103 L HN 0.211 nan 8.230 nan 0.000 0.451 104 F N 0.267 120.244 119.950 0.044 0.000 2.026 104 F HA -0.250 4.277 4.527 -0.001 0.000 0.296 104 F C 2.014 177.747 175.800 -0.111 0.000 1.133 104 F CA 1.815 59.740 58.000 -0.125 0.000 1.188 104 F CB -0.346 38.471 39.000 -0.305 0.000 0.968 104 F HN -0.031 nan 8.300 nan 0.000 0.476 105 W N 0.620 122.082 121.300 0.270 0.000 2.381 105 W HA -0.067 4.592 4.660 -0.001 0.000 0.301 105 W C -0.474 176.106 176.519 0.102 0.000 1.205 105 W CA 0.850 58.264 57.345 0.115 0.000 1.285 105 W CB -1.971 27.607 29.460 0.198 0.000 1.133 105 W HN 0.076 nan 8.180 nan 0.000 0.521 106 P HA -0.180 nan 4.420 nan 0.000 0.216 106 P C 1.496 178.871 177.300 0.125 0.000 1.153 106 P CA 2.228 65.464 63.100 0.227 0.000 0.858 106 P CB -0.195 31.614 31.700 0.183 0.000 0.789 107 S N -1.234 114.480 115.700 0.023 0.000 2.419 107 S HA -0.054 4.415 4.470 -0.001 0.000 0.233 107 S C 1.538 176.087 174.600 -0.085 0.000 1.016 107 S CA 1.036 59.201 58.200 -0.058 0.000 0.974 107 S CB -0.656 62.463 63.200 -0.135 0.000 0.786 107 S HN 0.102 nan 8.310 nan 0.000 0.492 108 M N 0.312 119.848 119.600 -0.106 0.000 2.563 108 M HA 0.224 4.704 4.480 -0.001 0.000 0.231 108 M C 1.473 177.950 176.300 0.295 0.000 1.136 108 M CA 0.291 55.602 55.300 0.018 0.000 1.026 108 M CB -1.030 31.506 32.600 -0.106 0.000 1.597 108 M HN 0.428 nan 8.290 nan 0.000 0.495 109 G N 0.484 109.425 108.800 0.235 0.000 2.136 109 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.242 109 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.242 109 G C -0.507 174.489 174.900 0.161 0.000 0.989 109 G CA -0.222 44.978 45.100 0.168 0.000 0.682 109 G HN 0.444 nan 8.290 nan 0.000 0.522 110 Y N -0.239 120.162 120.300 0.169 0.000 2.360 110 Y HA 0.656 5.206 4.550 -0.001 0.000 0.337 110 Y C 1.247 177.224 175.900 0.129 0.000 1.039 110 Y CA -1.368 56.824 58.100 0.154 0.000 1.109 110 Y CB 0.995 39.586 38.460 0.220 0.000 1.201 110 Y HN 0.151 nan 8.280 nan 0.000 0.458 111 I N 2.541 123.226 120.570 0.192 0.000 2.692 111 I HA 0.009 4.178 4.170 -0.001 0.000 0.284 111 I C -0.121 176.087 176.117 0.151 0.000 1.159 111 I CA 0.192 61.562 61.300 0.117 0.000 1.423 111 I CB 0.392 38.402 38.000 0.017 0.000 1.380 111 I HN 0.536 nan 8.210 nan 0.000 0.580 112 C N 7.412 126.794 119.300 0.137 0.000 2.364 112 C HA 0.451 4.911 4.460 -0.001 0.000 0.324 112 C C -0.481 174.568 174.990 0.099 0.000 1.234 112 C CA -0.681 58.423 59.018 0.143 0.000 1.417 112 C CB 0.226 28.112 27.740 0.243 0.000 2.101 112 C HN 0.617 nan 8.230 nan 0.000 0.466 113 F N 6.670 126.565 119.950 -0.093 0.000 2.361 113 F HA 0.608 5.134 4.527 -0.001 0.000 0.364 113 F C -0.307 175.364 175.800 -0.215 0.000 1.117 113 F CA -0.475 57.453 58.000 -0.121 0.000 1.071 113 F CB 1.093 40.010 39.000 -0.138 0.000 1.188 113 F HN 0.381 nan 8.300 nan 0.000 0.464 114 V N 8.195 127.881 119.914 -0.379 0.000 2.348 114 V HA 0.208 4.328 4.120 -0.001 0.000 0.270 114 V C 0.308 176.141 176.094 -0.436 0.000 1.037 114 V CA -0.585 61.413 62.300 -0.502 0.000 0.872 114 V CB 1.160 32.486 31.823 -0.829 0.000 1.002 114 V HN 0.819 nan 8.190 nan 0.000 0.464 115 M N 4.305 123.808 119.600 -0.160 0.000 2.105 115 M HA 0.297 4.777 4.480 -0.001 0.000 0.350 115 M C 0.023 176.312 176.300 -0.018 0.000 1.308 115 M CA -0.386 54.956 55.300 0.070 0.000 1.108 115 M CB 0.532 33.359 32.600 0.379 0.000 1.622 115 M HN 0.665 nan 8.290 nan 0.000 0.468 116 D N 3.240 123.584 120.400 -0.093 0.000 2.423 116 D HA 0.095 4.735 4.640 -0.001 0.000 0.238 116 D C -0.775 175.503 176.300 -0.036 0.000 1.142 116 D CA 0.566 54.493 54.000 -0.122 0.000 0.884 116 D CB 0.972 41.644 40.800 -0.214 0.000 1.199 116 D HN 0.553 nan 8.370 nan 0.000 0.438 117 T N 3.347 117.864 114.554 -0.062 0.000 2.756 117 T HA 0.275 4.625 4.350 -0.001 0.000 0.290 117 T C -0.232 174.402 174.700 -0.110 0.000 0.985 117 T CA -0.783 61.287 62.100 -0.050 0.000 0.955 117 T CB 0.435 69.273 68.868 -0.051 0.000 0.930 117 T HN 0.310 nan 8.240 nan 0.000 0.451 118 R N 2.185 122.633 120.500 -0.086 0.000 2.486 118 R HA 0.341 4.681 4.340 -0.001 0.000 0.303 118 R C 1.229 177.500 176.300 -0.049 0.000 0.958 118 R CA 0.528 56.583 56.100 -0.076 0.000 1.077 118 R CB -0.661 29.603 30.300 -0.061 0.000 0.921 118 R HN 0.867 nan 8.270 nan 0.000 0.406 119 G N 1.538 110.282 108.800 -0.093 0.000 2.205 119 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.261 119 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.261 119 G C 0.394 175.238 174.900 -0.092 0.000 0.980 119 G CA 0.617 45.696 45.100 -0.035 0.000 0.632 119 G HN 0.684 nan 8.290 nan 0.000 0.533 120 Q N -0.955 118.642 119.800 -0.339 0.000 2.790 120 Q HA 0.466 4.805 4.340 -0.001 0.000 0.390 120 Q C 1.888 177.753 176.000 -0.226 0.000 1.110 120 Q CA 0.010 55.536 55.803 -0.461 0.000 0.493 120 Q CB -0.337 27.947 28.738 -0.757 0.000 4.965 120 Q HN 1.342 nan 8.270 nan 0.000 0.328 121 G N 0.469 109.111 108.800 -0.264 0.000 2.258 121 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.274 121 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.274 121 G C 0.283 175.074 174.900 -0.181 0.000 1.021 121 G CA 0.772 45.731 45.100 -0.236 0.000 0.798 121 G HN 0.322 nan 8.290 nan 0.000 0.507 122 S N -1.831 113.786 115.700 -0.139 0.000 2.817 122 S HA 0.418 4.887 4.470 -0.001 0.000 0.262 122 S C 1.855 176.441 174.600 -0.023 0.000 1.051 122 S CA 0.736 58.895 58.200 -0.068 0.000 1.185 122 S CB 0.902 64.086 63.200 -0.026 0.000 1.152 122 S HN 0.939 nan 8.310 nan 0.000 0.653 123 G N 1.583 110.364 108.800 -0.031 0.000 2.641 123 G HA2 0.087 4.046 3.960 -0.001 0.000 0.211 123 G HA3 0.087 4.046 3.960 -0.001 0.000 0.211 123 G C 1.024 176.026 174.900 0.170 0.000 1.190 123 G CA 0.536 45.698 45.100 0.103 0.000 0.842 123 G HN 0.611 nan 8.290 nan 0.000 0.585 124 W N -1.592 119.733 121.300 0.042 0.000 2.592 124 W HA 0.637 5.297 4.660 -0.001 0.000 0.306 124 W C -1.016 175.525 176.519 0.035 0.000 0.991 124 W CA -0.274 57.095 57.345 0.040 0.000 1.430 124 W CB 0.358 29.846 29.460 0.047 0.000 1.017 124 W HN 0.060 nan 8.180 nan 0.000 0.557 125 L N 3.029 123.929 121.223 -0.538 0.000 2.526 125 L HA 0.350 4.690 4.340 -0.001 0.000 0.263 125 L C 0.051 176.703 176.870 -0.364 0.000 0.943 125 L CA -1.082 53.495 54.840 -0.439 0.000 0.859 125 L CB 1.843 43.483 42.059 -0.698 0.000 1.313 125 L HN 0.078 nan 8.230 nan 0.000 0.406 126 K N 2.548 122.806 120.400 -0.237 0.000 2.469 126 K HA 0.614 4.933 4.320 -0.001 0.000 0.274 126 K C -0.077 176.385 176.600 -0.229 0.000 0.983 126 K CA 0.230 56.388 56.287 -0.215 0.000 0.974 126 K CB 0.609 32.984 32.500 -0.208 0.000 0.913 126 K HN 0.690 nan 8.250 nan 0.000 0.493 127 G N 0.812 109.491 108.800 -0.201 0.000 2.605 127 G HA2 0.319 4.279 3.960 -0.001 0.000 0.296 127 G HA3 0.319 4.279 3.960 -0.001 0.000 0.296 127 G C -0.920 173.873 174.900 -0.179 0.000 1.304 127 G CA -0.732 44.249 45.100 -0.197 0.000 0.941 127 G HN 0.727 nan 8.290 nan 0.000 0.475 128 D N -0.254 120.029 120.400 -0.195 0.000 2.539 128 D HA 0.138 4.778 4.640 -0.001 0.000 0.232 128 D C 0.017 176.217 176.300 -0.167 0.000 1.256 128 D CA 0.319 54.213 54.000 -0.176 0.000 0.810 128 D CB 1.270 41.948 40.800 -0.203 0.000 1.090 128 D HN 0.244 nan 8.370 nan 0.000 0.519 129 T N 3.172 117.625 114.554 -0.169 0.000 2.779 129 T HA 0.394 4.744 4.350 -0.001 0.000 0.280 129 T C -2.484 172.114 174.700 -0.170 0.000 0.987 129 T CA -1.291 60.716 62.100 -0.154 0.000 0.966 129 T CB 2.817 71.600 68.868 -0.142 0.000 0.933 129 T HN -0.082 nan 8.240 nan 0.000 0.442 130 P HA 0.372 nan 4.420 nan 0.000 0.278 130 P C -0.708 176.371 177.300 -0.369 0.000 1.266 130 P CA -0.488 62.401 63.100 -0.352 0.000 0.807 130 P CB 0.902 32.259 31.700 -0.572 0.000 1.094 131 D N -0.484 119.743 120.400 -0.289 0.000 2.294 131 D HA 0.306 4.945 4.640 -0.001 0.000 0.250 131 D C -1.253 174.858 176.300 -0.315 0.000 1.058 131 D CA -0.146 53.766 54.000 -0.147 0.000 0.950 131 D CB 0.294 41.118 40.800 0.040 0.000 1.158 131 D HN 0.202 nan 8.370 nan 0.000 0.453 132 Y N 1.342 121.629 120.300 -0.021 0.000 2.373 132 Y HA 0.314 4.864 4.550 -0.001 0.000 0.327 132 Y C -2.003 173.896 175.900 -0.001 0.000 1.036 132 Y CA -1.861 56.230 58.100 -0.015 0.000 1.265 132 Y CB 1.562 40.010 38.460 -0.020 0.000 1.108 132 Y HN 0.173 nan 8.280 nan 0.000 0.471 133 P HA 0.093 nan 4.420 nan 0.000 0.276 133 P C -0.304 177.049 177.300 0.088 0.000 1.244 133 P CA -0.359 62.784 63.100 0.072 0.000 0.801 133 P CB 1.328 33.045 31.700 0.029 0.000 1.006 134 E N 1.363 121.609 120.200 0.076 0.000 1.858 134 E HA 0.154 4.504 4.350 -0.001 0.000 0.278 134 E C 1.419 178.050 176.600 0.051 0.000 1.172 134 E CA 0.485 56.932 56.400 0.079 0.000 1.127 134 E CB -1.021 28.730 29.700 0.086 0.000 1.084 134 E HN 0.761 nan 8.360 nan 0.000 0.455 135 G N 4.652 113.479 108.800 0.047 0.000 2.677 135 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.321 135 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.321 135 G C -1.881 173.032 174.900 0.023 0.000 1.181 135 G CA -0.116 45.003 45.100 0.032 0.000 0.965 135 G HN 0.491 nan 8.290 nan 0.000 0.548 136 P HA 0.583 nan 4.420 nan 0.000 0.292 136 P C -0.484 176.821 177.300 0.008 0.000 1.287 136 P CA -0.425 62.681 63.100 0.011 0.000 0.800 136 P CB 1.669 33.376 31.700 0.012 0.000 0.945 137 V N 3.880 123.794 119.914 -0.001 0.000 2.299 137 V HA 0.066 4.186 4.120 -0.001 0.000 0.255 137 V C 0.521 176.614 176.094 -0.001 0.000 1.100 137 V CA -0.344 61.951 62.300 -0.010 0.000 0.938 137 V CB -0.422 31.385 31.823 -0.027 0.000 1.139 137 V HN 0.512 nan 8.190 nan 0.000 0.490 138 D N 5.840 126.245 120.400 0.009 0.000 2.370 138 D HA 0.091 4.730 4.640 -0.001 0.000 0.235 138 D C -2.027 174.303 176.300 0.050 0.000 1.228 138 D CA -0.745 53.271 54.000 0.026 0.000 0.884 138 D CB 0.245 41.062 40.800 0.029 0.000 1.201 138 D HN 0.312 nan 8.370 nan 0.000 0.456 139 P HA -0.011 nan 4.420 nan 0.000 0.261 139 P C -0.707 176.743 177.300 0.250 0.000 1.173 139 P CA 0.596 63.775 63.100 0.131 0.000 0.760 139 P CB 0.199 31.982 31.700 0.138 0.000 0.783 140 Q N 1.662 121.611 119.800 0.249 0.000 2.534 140 Q HA 0.443 4.782 4.340 -0.001 0.000 0.290 140 Q C -1.532 174.662 176.000 0.322 0.000 0.991 140 Q CA -1.111 54.902 55.803 0.351 0.000 0.783 140 Q CB 0.917 29.725 28.738 0.117 0.000 1.470 140 Q HN 0.284 nan 8.270 nan 0.000 0.406 141 Y N 1.575 122.066 120.300 0.317 0.000 2.309 141 Y HA 0.343 4.892 4.550 -0.001 0.000 0.327 141 Y C -2.137 173.806 175.900 0.071 0.000 1.172 141 Y CA -1.717 56.497 58.100 0.191 0.000 1.280 141 Y CB 1.095 39.702 38.460 0.244 0.000 1.234 141 Y HN 0.517 nan 8.280 nan 0.000 0.512 142 P HA 0.108 nan 4.420 nan 0.000 0.259 142 P C -0.086 177.222 177.300 0.013 0.000 1.163 142 P CA 1.729 64.701 63.100 -0.214 0.000 0.760 142 P CB 0.018 31.513 31.700 -0.341 0.000 0.762 143 G N 2.092 110.772 108.800 -0.200 0.000 2.331 143 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.479 143 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.479 143 G C -0.247 174.299 174.900 -0.590 0.000 1.262 143 G CA -0.709 44.241 45.100 -0.250 0.000 1.029 143 G HN 0.270 nan 8.290 nan 0.000 0.487 144 F N 0.100 120.058 119.950 0.013 0.000 2.717 144 F HA 0.317 4.844 4.527 -0.001 0.000 0.297 144 F C 2.796 178.521 175.800 -0.125 0.000 1.113 144 F CA 0.271 58.053 58.000 -0.364 0.000 1.319 144 F CB 0.115 38.655 39.000 -0.768 0.000 1.097 144 F HN 0.186 nan 8.300 nan 0.000 0.595 145 M N 0.043 119.846 119.600 0.338 0.000 2.374 145 M HA -0.044 4.435 4.480 -0.001 0.000 0.264 145 M C 1.786 178.218 176.300 0.220 0.000 1.067 145 M CA 1.571 57.096 55.300 0.374 0.000 1.103 145 M CB -1.609 31.205 32.600 0.356 0.000 1.402 145 M HN 0.234 nan 8.290 nan 0.000 0.444 146 T N -3.289 111.299 114.554 0.057 0.000 3.085 146 T HA 0.186 4.535 4.350 -0.001 0.000 0.264 146 T C 0.775 175.399 174.700 -0.126 0.000 1.019 146 T CA -0.451 61.563 62.100 -0.144 0.000 0.910 146 T CB 0.096 68.760 68.868 -0.340 0.000 1.059 146 T HN 0.255 nan 8.240 nan 0.000 0.542 147 R N 1.577 122.014 120.500 -0.104 0.000 2.402 147 R HA 0.388 4.727 4.340 -0.001 0.000 0.331 147 R C 1.265 177.529 176.300 -0.060 0.000 1.040 147 R CA 1.179 57.199 56.100 -0.133 0.000 0.980 147 R CB -0.887 29.262 30.300 -0.251 0.000 0.967 147 R HN 0.511 nan 8.270 nan 0.000 0.440 148 G N 4.331 113.121 108.800 -0.018 0.000 2.143 148 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.248 148 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.248 148 G C 0.474 175.429 174.900 0.092 0.000 0.991 148 G CA 0.218 45.337 45.100 0.032 0.000 0.689 148 G HN 0.718 nan 8.290 nan 0.000 0.522 149 I N 0.085 120.660 120.570 0.008 0.000 2.916 149 I HA 0.095 4.264 4.170 -0.001 0.000 0.267 149 I C 2.182 178.165 176.117 -0.222 0.000 1.263 149 I CA 0.816 62.007 61.300 -0.182 0.000 1.471 149 I CB 0.008 37.735 38.000 -0.456 0.000 1.089 149 I HN 0.350 nan 8.210 nan 0.000 0.468 150 L N 0.018 121.170 121.223 -0.118 0.000 2.599 150 L HA 0.100 4.440 4.340 -0.001 0.000 0.230 150 L C -0.192 176.645 176.870 -0.054 0.000 1.141 150 L CA 0.211 55.010 54.840 -0.068 0.000 0.877 150 L CB -0.476 41.574 42.059 -0.016 0.000 1.009 150 L HN 0.251 nan 8.230 nan 0.000 0.447 151 D N -1.121 119.244 120.400 -0.058 0.000 2.931 151 D HA 0.162 4.802 4.640 -0.001 0.000 0.215 151 D C -2.136 174.132 176.300 -0.054 0.000 1.297 151 D CA -1.485 52.481 54.000 -0.057 0.000 0.892 151 D CB 2.049 42.835 40.800 -0.024 0.000 1.642 151 D HN -0.341 nan 8.370 nan 0.000 0.560 152 P HA -0.129 nan 4.420 nan 0.000 0.218 152 P C 1.079 178.445 177.300 0.110 0.000 1.148 152 P CA 0.871 63.889 63.100 -0.137 0.000 0.822 152 P CB 0.371 31.451 31.700 -1.033 0.000 0.784 153 R N -0.328 120.225 120.500 0.087 0.000 2.189 153 R HA -0.032 4.307 4.340 -0.001 0.000 0.223 153 R C 2.013 178.396 176.300 0.137 0.000 1.092 153 R CA 1.849 58.070 56.100 0.202 0.000 0.989 153 R CB -0.775 29.605 30.300 0.133 0.000 0.876 153 R HN 0.354 nan 8.270 nan 0.000 0.457 154 T N -3.615 110.993 114.554 0.090 0.000 3.040 154 T HA 0.032 4.381 4.350 -0.001 0.000 0.250 154 T C 0.279 175.000 174.700 0.036 0.000 1.058 154 T CA -0.354 61.777 62.100 0.051 0.000 0.988 154 T CB -0.098 68.792 68.868 0.037 0.000 0.993 154 T HN 0.025 nan 8.240 nan 0.000 0.519 155 Y N 2.325 122.562 120.300 -0.106 0.000 2.511 155 Y HA 0.207 4.757 4.550 -0.001 0.000 0.332 155 Y C 1.349 177.073 175.900 -0.294 0.000 1.177 155 Y CA -2.038 55.920 58.100 -0.237 0.000 1.422 155 Y CB 0.303 38.505 38.460 -0.429 0.000 1.271 155 Y HN 0.200 nan 8.280 nan 0.000 0.550 156 Y N 4.788 124.524 120.300 -0.940 0.000 2.151 156 Y HA -0.351 4.198 4.550 -0.001 0.000 0.284 156 Y C 1.195 176.564 175.900 -0.886 0.000 1.166 156 Y CA 2.140 59.735 58.100 -0.842 0.000 1.163 156 Y CB -0.528 37.426 38.460 -0.843 0.000 0.974 156 Y HN 0.751 nan 8.280 nan 0.000 0.511 157 Y N 0.097 119.704 120.300 -1.154 0.000 2.516 157 Y HA -0.030 4.520 4.550 -0.001 0.000 0.291 157 Y C 2.661 178.134 175.900 -0.711 0.000 1.131 157 Y CA 1.113 58.596 58.100 -1.029 0.000 1.281 157 Y CB -0.491 37.401 38.460 -0.947 0.000 1.013 157 Y HN 0.097 nan 8.280 nan 0.000 0.554 158 R N 0.676 121.051 120.500 -0.209 0.000 2.091 158 R HA -0.185 4.154 4.340 -0.001 0.000 0.238 158 R C 2.077 178.351 176.300 -0.043 0.000 1.136 158 R CA 1.673 57.961 56.100 0.313 0.000 0.959 158 R CB -0.005 30.432 30.300 0.228 0.000 0.856 158 R HN 0.304 nan 8.270 nan 0.000 0.437 159 R N -0.362 119.828 120.500 -0.517 0.000 2.062 159 R HA -0.041 4.298 4.340 -0.001 0.000 0.229 159 R C 2.355 178.491 176.300 -0.273 0.000 1.128 159 R CA 1.365 57.069 56.100 -0.659 0.000 0.960 159 R CB -0.397 29.407 30.300 -0.826 0.000 0.855 159 R HN 0.089 nan 8.270 nan 0.000 0.432 160 V N 1.175 120.842 119.914 -0.411 0.000 2.287 160 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 160 V C 2.202 178.413 176.094 0.196 0.000 1.053 160 V CA 1.732 63.927 62.300 -0.175 0.000 1.027 160 V CB -0.582 31.080 31.823 -0.268 0.000 0.646 160 V HN 0.131 nan 8.190 nan 0.000 0.447 161 F N 0.903 120.911 119.950 0.097 0.000 2.186 161 F HA -0.119 4.407 4.527 -0.001 0.000 0.299 161 F C 2.641 178.497 175.800 0.093 0.000 1.090 161 F CA 1.583 59.625 58.000 0.071 0.000 1.307 161 F CB -1.831 37.260 39.000 0.153 0.000 1.019 161 F HN 0.165 nan 8.300 nan 0.000 0.489 162 T N -0.300 114.499 114.554 0.408 0.000 2.737 162 T HA -0.158 4.191 4.350 -0.001 0.000 0.265 162 T C 1.495 176.359 174.700 0.272 0.000 1.038 162 T CA 1.567 63.874 62.100 0.346 0.000 1.144 162 T CB -0.346 68.784 68.868 0.437 0.000 0.866 162 T HN 0.089 nan 8.240 nan 0.000 0.434 163 D N 1.560 122.110 120.400 0.250 0.000 2.133 163 D HA -0.086 4.553 4.640 -0.001 0.000 0.195 163 D C 2.296 178.828 176.300 0.388 0.000 0.997 163 D CA 1.380 55.563 54.000 0.305 0.000 0.840 163 D CB -0.478 40.442 40.800 0.199 0.000 0.947 163 D HN 0.434 nan 8.370 nan 0.000 0.452 164 A N 0.402 123.365 122.820 0.239 0.000 1.930 164 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 164 A C 2.519 180.168 177.584 0.110 0.000 1.175 164 A CA 0.960 53.092 52.037 0.158 0.000 0.627 164 A CB -0.578 18.276 19.000 -0.243 0.000 0.815 164 A HN 0.153 nan 8.150 nan 0.000 0.443 165 V N 0.294 120.246 119.914 0.063 0.000 2.427 165 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 165 V C 2.632 178.737 176.094 0.019 0.000 1.051 165 V CA 1.819 64.132 62.300 0.022 0.000 1.048 165 V CB -0.746 31.093 31.823 0.026 0.000 0.666 165 V HN 0.458 nan 8.190 nan 0.000 0.456 166 R N 0.257 120.815 120.500 0.098 0.000 2.148 166 R HA 0.020 4.359 4.340 -0.001 0.000 0.227 166 R C 2.362 178.484 176.300 -0.296 0.000 1.103 166 R CA 1.295 57.439 56.100 0.074 0.000 0.983 166 R CB -0.908 29.614 30.300 0.369 0.000 0.874 166 R HN 0.530 nan 8.270 nan 0.000 0.451 167 A N 0.898 123.483 122.820 -0.391 0.000 1.908 167 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 167 A C 2.414 179.465 177.584 -0.887 0.000 1.181 167 A CA 1.570 53.045 52.037 -0.937 0.000 0.627 167 A CB -0.499 18.342 19.000 -0.265 0.000 0.818 167 A HN 0.097 nan 8.150 nan 0.000 0.445 168 V N 0.446 120.101 119.914 -0.431 0.000 2.427 168 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 168 V C 2.469 178.371 176.094 -0.321 0.000 1.051 168 V CA 1.981 64.070 62.300 -0.351 0.000 1.048 168 V CB -0.792 30.937 31.823 -0.157 0.000 0.666 168 V HN 0.535 nan 8.190 nan 0.000 0.456 169 E N 0.846 120.894 120.200 -0.253 0.000 2.077 169 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 169 E C 2.408 178.899 176.600 -0.182 0.000 0.989 169 E CA 1.527 57.831 56.400 -0.161 0.000 0.800 169 E CB -0.626 29.024 29.700 -0.084 0.000 0.746 169 E HN 0.572 nan 8.360 nan 0.000 0.452 170 A N 1.932 124.546 122.820 -0.343 0.000 1.883 170 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 170 A C 2.499 180.035 177.584 -0.080 0.000 1.186 170 A CA 2.411 54.299 52.037 -0.249 0.000 0.624 170 A CB -0.781 17.886 19.000 -0.554 0.000 0.822 170 A HN 0.284 nan 8.150 nan 0.000 0.444 171 A N -0.110 122.404 122.820 -0.510 0.000 1.883 171 A HA 0.083 4.402 4.320 -0.001 0.000 0.217 171 A C 2.541 180.085 177.584 -0.067 0.000 1.186 171 A CA 2.463 54.331 52.037 -0.282 0.000 0.624 171 A CB -1.203 17.486 19.000 -0.518 0.000 0.822 171 A HN 1.234 nan 8.150 nan 0.000 0.444 172 A N 0.118 122.871 122.820 -0.111 0.000 1.986 172 A HA -0.148 4.172 4.320 -0.001 0.000 0.220 172 A C 2.469 180.054 177.584 0.002 0.000 1.171 172 A CA 2.473 54.478 52.037 -0.054 0.000 0.640 172 A CB -0.962 17.997 19.000 -0.068 0.000 0.811 172 A HN 1.145 nan 8.150 nan 0.000 0.451 173 S N -1.707 114.031 115.700 0.063 0.000 2.481 173 S HA 0.026 4.496 4.470 -0.001 0.000 0.231 173 S C 0.505 175.155 174.600 0.084 0.000 0.996 173 S CA -0.094 58.170 58.200 0.106 0.000 0.942 173 S CB -0.536 62.781 63.200 0.196 0.000 0.768 173 S HN 0.344 nan 8.310 nan 0.000 0.520 174 F N 3.446 123.302 119.950 -0.156 0.000 2.495 174 F HA 0.383 4.910 4.527 -0.001 0.000 0.365 174 F C -1.691 173.959 175.800 -0.251 0.000 1.090 174 F CA -2.262 55.483 58.000 -0.425 0.000 1.235 174 F CB 1.036 39.629 39.000 -0.678 0.000 1.119 174 F HN -0.012 nan 8.300 nan 0.000 0.562 175 P HA -0.177 nan 4.420 nan 0.000 0.216 175 P C 0.675 177.793 177.300 -0.304 0.000 1.153 175 P CA 1.657 64.487 63.100 -0.450 0.000 0.848 175 P CB 0.027 31.425 31.700 -0.503 0.000 0.787 176 Q N -0.763 118.832 119.800 -0.341 0.000 2.515 176 Q HA 0.036 4.375 4.340 -0.001 0.000 0.212 176 Q C 0.082 176.101 176.000 0.031 0.000 0.970 176 Q CA 0.191 55.954 55.803 -0.068 0.000 0.941 176 Q CB -0.274 28.508 28.738 0.073 0.000 0.998 176 Q HN 0.119 nan 8.270 nan 0.000 0.518 177 V N 2.493 122.438 119.914 0.051 0.000 2.455 177 V HA 0.002 4.121 4.120 -0.001 0.000 0.273 177 V C 0.021 176.083 176.094 -0.052 0.000 1.045 177 V CA -0.462 61.849 62.300 0.019 0.000 0.976 177 V CB 1.120 32.964 31.823 0.034 0.000 0.993 177 V HN 0.127 nan 8.190 nan 0.000 0.475 178 D N 4.436 124.783 120.400 -0.088 0.000 2.352 178 D HA 0.097 4.737 4.640 -0.001 0.000 0.245 178 D C 1.122 177.343 176.300 -0.132 0.000 1.224 178 D CA 0.127 54.053 54.000 -0.123 0.000 0.879 178 D CB 1.198 41.895 40.800 -0.171 0.000 1.057 178 D HN 0.580 nan 8.370 nan 0.000 0.491 179 Q N 2.277 122.015 119.800 -0.104 0.000 2.364 179 Q HA -0.120 4.219 4.340 -0.001 0.000 0.209 179 Q C 0.693 176.631 176.000 -0.103 0.000 0.977 179 Q CA 0.767 56.515 55.803 -0.090 0.000 0.885 179 Q CB 0.391 29.089 28.738 -0.066 0.000 0.941 179 Q HN 0.541 nan 8.270 nan 0.000 0.464 180 E N 0.362 120.478 120.200 -0.139 0.000 2.481 180 E HA -0.000 4.349 4.350 -0.001 0.000 0.195 180 E C 0.386 176.807 176.600 -0.298 0.000 1.047 180 E CA 0.458 56.765 56.400 -0.156 0.000 0.867 180 E CB 0.312 29.927 29.700 -0.143 0.000 0.858 180 E HN 0.227 nan 8.360 nan 0.000 0.513 181 R N 0.453 120.713 120.500 -0.399 0.000 2.795 181 R HA 0.381 4.720 4.340 -0.001 0.000 0.320 181 R C -0.284 175.855 176.300 -0.270 0.000 1.223 181 R CA -0.132 55.521 56.100 -0.746 0.000 1.305 181 R CB 0.606 30.268 30.300 -1.064 0.000 1.318 181 R HN -0.040 nan 8.270 nan 0.000 0.636 182 I N 1.519 122.039 120.570 -0.084 0.000 2.315 182 I HA 0.257 4.426 4.170 -0.001 0.000 0.291 182 I C -0.048 176.118 176.117 0.082 0.000 1.006 182 I CA -0.819 60.474 61.300 -0.012 0.000 1.265 182 I CB 1.691 39.664 38.000 -0.045 0.000 1.387 182 I HN -0.145 nan 8.210 nan 0.000 0.475 183 V N 7.263 127.214 119.914 0.062 0.000 2.513 183 V HA 0.469 4.588 4.120 -0.001 0.000 0.299 183 V C 0.032 176.093 176.094 -0.055 0.000 1.035 183 V CA -0.708 61.620 62.300 0.046 0.000 0.889 183 V CB 2.032 33.853 31.823 -0.005 0.000 0.988 183 V HN 0.532 nan 8.190 nan 0.000 0.440 184 I N 1.827 122.385 120.570 -0.020 0.000 2.377 184 I HA 0.979 5.149 4.170 -0.001 0.000 0.293 184 I C -0.145 175.967 176.117 -0.008 0.000 0.987 184 I CA -0.522 60.774 61.300 -0.007 0.000 1.185 184 I CB 1.714 39.783 38.000 0.116 0.000 1.341 184 I HN 0.623 nan 8.210 nan 0.000 0.455 185 A N 4.100 126.907 122.820 -0.021 0.000 2.486 185 A HA 0.995 5.314 4.320 -0.001 0.000 0.300 185 A C -0.402 177.257 177.584 0.125 0.000 1.048 185 A CA -0.316 51.725 52.037 0.008 0.000 0.696 185 A CB 1.749 20.723 19.000 -0.045 0.000 1.278 185 A HN 1.256 nan 8.150 nan 0.000 0.405 186 G N -0.432 108.448 108.800 0.132 0.000 2.616 186 G HA2 0.654 4.614 3.960 -0.001 0.000 0.294 186 G HA3 0.654 4.614 3.960 -0.001 0.000 0.294 186 G C -0.509 174.467 174.900 0.127 0.000 1.489 186 G CA 0.231 45.449 45.100 0.196 0.000 0.836 186 G HN 1.424 nan 8.290 nan 0.000 0.527 187 G N -0.355 108.539 108.800 0.156 0.000 2.420 187 G HA2 0.706 4.666 3.960 -0.001 0.000 0.331 187 G HA3 0.706 4.666 3.960 -0.001 0.000 0.331 187 G C 0.491 175.495 174.900 0.172 0.000 1.168 187 G CA 0.881 46.042 45.100 0.102 0.000 0.936 187 G HN 1.782 nan 8.290 nan 0.000 0.479 188 S N -0.002 115.809 115.700 0.185 0.000 4.059 188 S HA -0.397 4.072 4.470 -0.001 0.000 0.624 188 S C 1.839 176.659 174.600 0.367 0.000 2.019 188 S CA 1.354 59.733 58.200 0.298 0.000 4.197 188 S CB -1.332 62.048 63.200 0.300 0.000 0.215 188 S HN 0.965 nan 8.310 nan 0.000 0.609 189 Q N 1.666 121.717 119.800 0.418 0.000 2.112 189 Q HA -0.169 4.171 4.340 -0.001 0.000 0.206 189 Q C 2.284 178.518 176.000 0.390 0.000 0.987 189 Q CA 2.204 58.334 55.803 0.547 0.000 0.858 189 Q CB -1.041 28.073 28.738 0.627 0.000 0.905 189 Q HN 0.795 nan 8.270 nan 0.000 0.420 190 G N -0.268 108.745 108.800 0.355 0.000 2.440 190 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.218 190 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.218 190 G C 1.291 176.328 174.900 0.228 0.000 1.154 190 G CA 0.804 46.100 45.100 0.326 0.000 0.767 190 G HN 0.547 nan 8.290 nan 0.000 0.552 191 G N 0.689 109.600 108.800 0.186 0.000 2.418 191 G HA2 0.075 4.034 3.960 -0.001 0.000 0.217 191 G HA3 0.075 4.034 3.960 -0.001 0.000 0.217 191 G C 1.767 176.701 174.900 0.057 0.000 1.158 191 G CA 1.333 46.486 45.100 0.088 0.000 0.771 191 G HN 0.589 nan 8.290 nan 0.000 0.545 192 G N 0.897 109.775 108.800 0.130 0.000 2.408 192 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.217 192 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.217 192 G C 1.768 176.605 174.900 -0.104 0.000 1.150 192 G CA 0.716 45.865 45.100 0.082 0.000 0.776 192 G HN 0.436 nan 8.290 nan 0.000 0.542 193 I N 1.433 121.957 120.570 -0.076 0.000 2.179 193 I HA -0.192 3.977 4.170 -0.001 0.000 0.242 193 I C 3.285 179.054 176.117 -0.581 0.000 1.088 193 I CA 1.107 62.189 61.300 -0.363 0.000 1.357 193 I CB -0.187 37.658 38.000 -0.258 0.000 1.051 193 I HN 0.234 nan 8.210 nan 0.000 0.409 194 A N 0.402 123.034 122.820 -0.313 0.000 1.933 194 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 194 A C 2.231 179.693 177.584 -0.204 0.000 1.175 194 A CA 1.467 53.410 52.037 -0.157 0.000 0.628 194 A CB -0.760 18.277 19.000 0.063 0.000 0.814 194 A HN 0.361 nan 8.150 nan 0.000 0.444 195 L N -0.269 120.835 121.223 -0.199 0.000 2.046 195 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 195 L C 2.757 179.443 176.870 -0.307 0.000 1.077 195 L CA 2.062 56.837 54.840 -0.108 0.000 0.747 195 L CB -0.975 41.096 42.059 0.021 0.000 0.896 195 L HN 0.367 nan 8.230 nan 0.000 0.432 196 A N -1.214 121.154 122.820 -0.752 0.000 1.883 196 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 196 A C 2.251 179.244 177.584 -0.985 0.000 1.186 196 A CA 2.153 53.255 52.037 -1.560 0.000 0.624 196 A CB -1.124 16.439 19.000 -2.395 0.000 0.822 196 A HN 0.286 nan 8.150 nan 0.000 0.444 197 V N 1.197 120.711 119.914 -0.667 0.000 2.490 197 V HA -0.234 3.886 4.120 -0.001 0.000 0.250 197 V C 2.882 178.849 176.094 -0.212 0.000 1.061 197 V CA 2.208 64.279 62.300 -0.381 0.000 1.064 197 V CB -1.042 30.628 31.823 -0.256 0.000 0.670 197 V HN 0.823 nan 8.190 nan 0.000 0.461 198 S N 0.881 116.490 115.700 -0.151 0.000 2.442 198 S HA -0.089 4.380 4.470 -0.001 0.000 0.236 198 S C 1.859 176.445 174.600 -0.022 0.000 1.007 198 S CA 1.300 59.492 58.200 -0.013 0.000 0.965 198 S CB -0.273 63.004 63.200 0.128 0.000 0.773 198 S HN 0.593 nan 8.310 nan 0.000 0.504 199 A N 0.937 123.701 122.820 -0.094 0.000 2.014 199 A HA 0.516 4.835 4.320 -0.001 0.000 0.210 199 A C 2.066 179.628 177.584 -0.037 0.000 1.188 199 A CA 0.296 52.321 52.037 -0.021 0.000 0.731 199 A CB -0.257 18.820 19.000 0.129 0.000 0.858 199 A HN 0.493 nan 8.150 nan 0.000 0.464 200 L N -0.953 120.186 121.223 -0.140 0.000 2.408 200 L HA 0.163 4.503 4.340 -0.001 0.000 0.215 200 L C 1.254 178.095 176.870 -0.049 0.000 1.081 200 L CA 0.222 55.002 54.840 -0.100 0.000 0.840 200 L CB 0.132 42.060 42.059 -0.219 0.000 1.002 200 L HN 0.279 nan 8.230 nan 0.000 0.468 201 S N -0.206 115.456 115.700 -0.062 0.000 2.562 201 S HA 0.206 4.675 4.470 -0.001 0.000 0.275 201 S C 0.924 175.517 174.600 -0.011 0.000 1.281 201 S CA -0.548 57.632 58.200 -0.033 0.000 1.045 201 S CB 0.880 64.056 63.200 -0.039 0.000 0.962 201 S HN 0.039 nan 8.310 nan 0.000 0.503 202 K N 2.888 123.286 120.400 -0.004 0.000 2.361 202 K HA 0.220 4.539 4.320 -0.001 0.000 0.194 202 K C 1.091 177.692 176.600 0.001 0.000 1.032 202 K CA 0.293 56.582 56.287 0.004 0.000 1.048 202 K CB 0.169 32.673 32.500 0.007 0.000 0.842 202 K HN 0.528 nan 8.250 nan 0.000 0.526 203 K N 0.593 120.987 120.400 -0.010 0.000 2.334 203 K HA 0.177 4.496 4.320 -0.001 0.000 0.195 203 K C 0.659 177.254 176.600 -0.008 0.000 1.045 203 K CA 0.005 56.281 56.287 -0.018 0.000 1.004 203 K CB 0.587 33.063 32.500 -0.040 0.000 0.837 203 K HN -0.046 nan 8.250 nan 0.000 0.510 204 A N 2.054 124.876 122.820 0.003 0.000 2.477 204 A HA 0.078 4.397 4.320 -0.001 0.000 0.246 204 A C 0.839 178.461 177.584 0.063 0.000 1.078 204 A CA 0.173 52.225 52.037 0.026 0.000 0.770 204 A CB 0.404 19.421 19.000 0.028 0.000 1.011 204 A HN 0.021 nan 8.150 nan 0.000 0.494 205 K N 0.669 121.131 120.400 0.104 0.000 2.365 205 K HA 0.382 4.702 4.320 -0.001 0.000 0.195 205 K C 0.411 177.136 176.600 0.209 0.000 1.079 205 K CA 1.168 57.556 56.287 0.168 0.000 0.979 205 K CB 0.637 33.265 32.500 0.213 0.000 0.929 205 K HN 0.830 nan 8.250 nan 0.000 0.523 206 A N 1.072 124.009 122.820 0.196 0.000 2.587 206 A HA 0.630 4.949 4.320 -0.001 0.000 0.293 206 A C -1.908 175.745 177.584 0.115 0.000 1.087 206 A CA -0.701 51.437 52.037 0.169 0.000 0.692 206 A CB 1.451 20.530 19.000 0.133 0.000 1.291 206 A HN 0.066 nan 8.150 nan 0.000 0.407 207 L N 1.299 122.574 121.223 0.087 0.000 2.356 207 L HA 0.715 5.055 4.340 -0.001 0.000 0.277 207 L C -1.457 175.332 176.870 -0.135 0.000 0.996 207 L CA -0.381 54.442 54.840 -0.028 0.000 0.822 207 L CB 1.126 43.145 42.059 -0.067 0.000 1.256 207 L HN 0.582 nan 8.230 nan 0.000 0.413 208 L N 5.544 126.684 121.223 -0.138 0.000 2.280 208 L HA 0.502 4.842 4.340 -0.001 0.000 0.287 208 L C -0.729 176.001 176.870 -0.234 0.000 1.023 208 L CA -0.457 54.274 54.840 -0.182 0.000 0.819 208 L CB 1.541 43.568 42.059 -0.054 0.000 1.212 208 L HN 0.706 nan 8.230 nan 0.000 0.420 209 C N 3.286 122.335 119.300 -0.418 0.000 2.534 209 C HA 0.426 4.885 4.460 -0.001 0.000 0.309 209 C C -0.659 174.126 174.990 -0.341 0.000 1.072 209 C CA -0.639 58.088 59.018 -0.486 0.000 1.441 209 C CB 0.131 27.236 27.740 -1.057 0.000 1.906 209 C HN 0.693 nan 8.230 nan 0.000 0.429 210 D N 3.533 123.852 120.400 -0.135 0.000 2.168 210 D HA 0.305 4.945 4.640 -0.001 0.000 0.246 210 D C 0.802 177.103 176.300 0.002 0.000 1.050 210 D CA 0.253 54.216 54.000 -0.061 0.000 0.857 210 D CB 2.029 42.797 40.800 -0.053 0.000 1.169 210 D HN 1.079 nan 8.370 nan 0.000 0.453 211 V N -0.046 119.886 119.914 0.030 0.000 5.500 211 V HA -0.163 3.957 4.120 -0.001 0.000 0.218 211 V C -2.361 173.860 176.094 0.212 0.000 0.706 211 V CA -0.655 61.708 62.300 0.104 0.000 0.574 211 V CB -2.037 29.779 31.823 -0.011 0.000 0.227 211 V HN 0.471 nan 8.190 nan 0.000 0.528 212 P HA 0.338 nan 4.420 nan 0.000 0.268 212 P C -0.434 177.083 177.300 0.362 0.000 1.205 212 P CA 0.040 63.289 63.100 0.248 0.000 0.771 212 P CB 1.155 32.977 31.700 0.204 0.000 0.858 213 F N 4.209 124.256 119.950 0.162 0.000 2.509 213 F HA 0.408 4.934 4.527 -0.001 0.000 0.334 213 F C 0.870 176.740 175.800 0.116 0.000 1.060 213 F CA -1.100 56.972 58.000 0.120 0.000 0.997 213 F CB 0.530 39.555 39.000 0.042 0.000 1.271 213 F HN 0.249 nan 8.300 nan 0.000 0.488 214 L N 1.625 122.476 121.223 -0.620 0.000 3.730 214 L HA -0.274 4.066 4.340 -0.001 0.000 0.410 214 L C -1.157 175.424 176.870 -0.480 0.000 1.234 214 L CA -0.182 54.342 54.840 -0.526 0.000 0.911 214 L CB -2.426 39.570 42.059 -0.104 0.000 1.942 214 L HN 0.514 nan 8.230 nan 0.000 0.860 215 C N -0.364 118.703 119.300 -0.388 0.000 2.441 215 C HA 0.583 5.043 4.460 -0.001 0.000 0.318 215 C C 1.123 176.001 174.990 -0.188 0.000 1.222 215 C CA -0.454 58.457 59.018 -0.179 0.000 1.474 215 C CB 1.083 28.878 27.740 0.091 0.000 2.125 215 C HN 0.555 nan 8.230 nan 0.000 0.479 216 H N 1.735 120.682 119.070 -0.204 0.000 2.677 216 H HA -0.168 4.387 4.556 -0.001 0.000 0.321 216 H C 0.419 175.704 175.328 -0.072 0.000 1.171 216 H CA 0.229 56.236 56.048 -0.069 0.000 1.139 216 H CB -1.371 28.402 29.762 0.019 0.000 1.515 216 H HN 0.746 nan 8.280 nan 0.000 0.423 217 F N 0.584 120.643 119.950 0.183 0.000 2.087 217 F HA -0.283 4.243 4.527 -0.001 0.000 0.299 217 F C 2.751 178.596 175.800 0.074 0.000 1.100 217 F CA 2.187 60.257 58.000 0.116 0.000 1.226 217 F CB -0.450 38.733 39.000 0.306 0.000 0.983 217 F HN 0.337 nan 8.300 nan 0.000 0.479 218 R N 0.705 121.347 120.500 0.237 0.000 2.091 218 R HA -0.206 4.134 4.340 -0.001 0.000 0.238 218 R C 2.256 178.439 176.300 -0.194 0.000 1.136 218 R CA 1.880 57.888 56.100 -0.154 0.000 0.959 218 R CB -0.390 29.697 30.300 -0.355 0.000 0.856 218 R HN 0.222 nan 8.270 nan 0.000 0.437 219 R N -0.146 120.119 120.500 -0.391 0.000 2.075 219 R HA 0.114 4.453 4.340 -0.001 0.000 0.226 219 R C 2.079 178.221 176.300 -0.264 0.000 1.114 219 R CA 1.469 57.316 56.100 -0.421 0.000 0.972 219 R CB -0.617 29.169 30.300 -0.858 0.000 0.869 219 R HN 0.284 nan 8.270 nan 0.000 0.437 220 A N 0.251 122.871 122.820 -0.334 0.000 1.884 220 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 220 A C 2.320 179.765 177.584 -0.231 0.000 1.197 220 A CA 2.010 53.772 52.037 -0.458 0.000 0.637 220 A CB -1.106 17.122 19.000 -1.287 0.000 0.827 220 A HN 0.251 nan 8.150 nan 0.000 0.450 221 V N -0.333 119.515 119.914 -0.109 0.000 2.809 221 V HA -0.206 3.914 4.120 -0.001 0.000 0.256 221 V C 2.329 178.450 176.094 0.044 0.000 1.080 221 V CA 2.200 64.532 62.300 0.053 0.000 1.102 221 V CB -0.519 31.429 31.823 0.207 0.000 0.705 221 V HN 0.704 nan 8.190 nan 0.000 0.475 222 Q N -1.347 118.452 119.800 -0.001 0.000 2.424 222 Q HA 0.139 4.478 4.340 -0.001 0.000 0.204 222 Q C 1.941 177.947 176.000 0.010 0.000 0.933 222 Q CA 0.569 56.372 55.803 0.000 0.000 0.929 222 Q CB 0.459 29.178 28.738 -0.031 0.000 1.037 222 Q HN 0.517 nan 8.270 nan 0.000 0.511 223 L N -0.051 121.181 121.223 0.014 0.000 2.388 223 L HA 0.164 4.503 4.340 -0.001 0.000 0.209 223 L C 0.455 177.375 176.870 0.083 0.000 1.061 223 L CA 0.191 55.072 54.840 0.068 0.000 0.834 223 L CB 1.026 43.141 42.059 0.093 0.000 1.029 223 L HN 0.020 nan 8.230 nan 0.000 0.473 224 V N -3.356 116.593 119.914 0.060 0.000 2.864 224 V HA 0.429 4.548 4.120 -0.001 0.000 0.314 224 V C -0.519 175.600 176.094 0.042 0.000 1.073 224 V CA -0.603 61.716 62.300 0.031 0.000 0.956 224 V CB 1.715 33.572 31.823 0.057 0.000 1.023 224 V HN 0.283 nan 8.190 nan 0.000 0.435 225 D N 0.082 120.493 120.400 0.019 0.000 2.501 225 D HA 0.126 4.766 4.640 -0.001 0.000 0.224 225 D C 0.705 177.032 176.300 0.046 0.000 1.202 225 D CA 0.463 54.480 54.000 0.029 0.000 0.829 225 D CB -0.093 40.720 40.800 0.022 0.000 1.023 225 D HN 0.848 nan 8.370 nan 0.000 0.499 226 T N -2.421 112.163 114.554 0.051 0.000 2.868 226 T HA 0.175 4.524 4.350 -0.001 0.000 0.292 226 T C 0.410 175.159 174.700 0.082 0.000 1.028 226 T CA -0.507 61.639 62.100 0.077 0.000 1.059 226 T CB 1.030 69.910 68.868 0.021 0.000 0.991 226 T HN 0.102 nan 8.240 nan 0.000 0.531 227 H N 1.864 120.928 119.070 -0.010 0.000 2.551 227 H HA 0.190 4.746 4.556 -0.001 0.000 0.358 227 H C -1.509 173.696 175.328 -0.205 0.000 1.151 227 H CA -1.625 54.397 56.048 -0.043 0.000 1.374 227 H CB 1.368 31.128 29.762 -0.004 0.000 1.473 227 H HN 0.536 nan 8.280 nan 0.000 0.574 228 P HA 0.000 nan 4.420 nan 0.000 0.251 228 P C 0.695 177.981 177.300 -0.023 0.000 1.223 228 P CA 0.402 63.369 63.100 -0.222 0.000 0.796 228 P CB 0.124 31.371 31.700 -0.755 0.000 1.068 229 Y N 1.184 121.585 120.300 0.168 0.000 2.256 229 Y HA -0.136 4.413 4.550 -0.001 0.000 0.288 229 Y C 2.551 178.453 175.900 0.004 0.000 1.155 229 Y CA 1.052 59.269 58.100 0.194 0.000 1.203 229 Y CB -1.555 37.043 38.460 0.230 0.000 0.980 229 Y HN -0.026 nan 8.280 nan 0.000 0.530 230 A N -0.029 122.767 122.820 -0.040 0.000 2.125 230 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 230 A C 2.047 179.422 177.584 -0.349 0.000 1.156 230 A CA 1.427 53.332 52.037 -0.219 0.000 0.671 230 A CB -0.547 18.244 19.000 -0.347 0.000 0.794 230 A HN 0.560 nan 8.150 nan 0.000 0.459 231 E N -0.137 119.871 120.200 -0.321 0.000 2.077 231 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 231 E C 1.739 178.255 176.600 -0.140 0.000 0.989 231 E CA 1.265 57.511 56.400 -0.257 0.000 0.800 231 E CB -0.300 29.445 29.700 0.074 0.000 0.746 231 E HN 0.730 nan 8.360 nan 0.000 0.452 232 I N 1.117 121.680 120.570 -0.010 0.000 2.202 232 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 232 I C 2.391 178.529 176.117 0.035 0.000 1.091 232 I CA 1.217 62.525 61.300 0.012 0.000 1.368 232 I CB -0.433 37.589 38.000 0.037 0.000 1.058 232 I HN 0.101 nan 8.210 nan 0.000 0.410 233 T N 0.747 115.308 114.554 0.012 0.000 2.720 233 T HA -0.147 4.202 4.350 -0.001 0.000 0.268 233 T C 1.685 176.371 174.700 -0.024 0.000 1.037 233 T CA 1.485 63.598 62.100 0.022 0.000 1.144 233 T CB -0.361 68.514 68.868 0.012 0.000 0.864 233 T HN 0.282 nan 8.240 nan 0.000 0.444 234 N N 0.725 119.327 118.700 -0.163 0.000 2.188 234 N HA 0.010 4.750 4.740 -0.001 0.000 0.184 234 N C 1.477 176.957 175.510 -0.050 0.000 1.018 234 N CA 0.670 53.579 53.050 -0.234 0.000 0.858 234 N CB -0.648 37.375 38.487 -0.773 0.000 0.989 234 N HN 0.378 nan 8.380 nan 0.000 0.426 235 F N 1.610 121.496 119.950 -0.107 0.000 2.095 235 F HA -0.103 4.424 4.527 -0.001 0.000 0.298 235 F C 1.989 177.848 175.800 0.098 0.000 1.104 235 F CA 1.217 59.275 58.000 0.095 0.000 1.232 235 F CB -0.217 38.834 39.000 0.087 0.000 0.987 235 F HN -0.052 nan 8.300 nan 0.000 0.475 236 L N -0.036 121.320 121.223 0.221 0.000 2.141 236 L HA -0.216 4.124 4.340 -0.001 0.000 0.209 236 L C 2.353 179.239 176.870 0.027 0.000 1.094 236 L CA 1.293 56.209 54.840 0.128 0.000 0.763 236 L CB -0.634 41.505 42.059 0.133 0.000 0.908 236 L HN 0.076 nan 8.230 nan 0.000 0.437 237 K N -0.681 119.718 120.400 -0.002 0.000 2.097 237 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 237 K C 2.007 178.560 176.600 -0.079 0.000 1.049 237 K CA 1.810 58.081 56.287 -0.026 0.000 0.933 237 K CB -0.093 32.393 32.500 -0.023 0.000 0.717 237 K HN 0.321 nan 8.250 nan 0.000 0.442 238 T N -0.437 114.017 114.554 -0.166 0.000 2.866 238 T HA -0.005 4.344 4.350 -0.001 0.000 0.250 238 T C 0.590 175.048 174.700 -0.404 0.000 1.033 238 T CA 0.592 62.508 62.100 -0.307 0.000 1.145 238 T CB -0.040 68.557 68.868 -0.453 0.000 0.866 238 T HN 0.185 nan 8.240 nan 0.000 0.434 239 H N 2.313 121.216 119.070 -0.277 0.000 2.855 239 H HA 0.313 4.869 4.556 -0.001 0.000 0.238 239 H C 0.966 176.228 175.328 -0.112 0.000 1.847 239 H CA -0.040 55.855 56.048 -0.256 0.000 1.368 239 H CB 0.008 29.482 29.762 -0.480 0.000 1.758 239 H HN 0.248 nan 8.280 nan 0.000 0.546 240 R N 0.622 121.119 120.500 -0.004 0.000 2.280 240 R HA -0.071 4.268 4.340 -0.001 0.000 0.207 240 R C 0.839 177.165 176.300 0.044 0.000 1.043 240 R CA 0.917 57.029 56.100 0.020 0.000 1.006 240 R CB 0.260 30.559 30.300 -0.001 0.000 0.885 240 R HN 0.479 nan 8.270 nan 0.000 0.467 241 D N -0.331 120.099 120.400 0.050 0.000 2.325 241 D HA -0.034 4.606 4.640 -0.001 0.000 0.225 241 D C 0.694 177.035 176.300 0.068 0.000 1.096 241 D CA 0.213 54.245 54.000 0.052 0.000 0.844 241 D CB 0.332 41.158 40.800 0.043 0.000 0.925 241 D HN -0.063 nan 8.370 nan 0.000 0.513 242 K N 0.484 120.937 120.400 0.090 0.000 2.413 242 K HA 0.065 4.384 4.320 -0.001 0.000 0.204 242 K C 1.443 178.108 176.600 0.108 0.000 1.041 242 K CA -0.090 56.258 56.287 0.101 0.000 1.082 242 K CB 1.063 33.642 32.500 0.131 0.000 0.871 242 K HN 0.342 nan 8.250 nan 0.000 0.535 243 E N 2.116 122.388 120.200 0.120 0.000 2.038 243 E HA -0.254 4.095 4.350 -0.001 0.000 0.195 243 E C 1.685 178.409 176.600 0.207 0.000 1.000 243 E CA 1.599 58.102 56.400 0.170 0.000 0.803 243 E CB 0.129 29.953 29.700 0.207 0.000 0.750 243 E HN 0.349 nan 8.360 nan 0.000 0.448 244 E N 0.170 120.463 120.200 0.155 0.000 2.077 244 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 244 E C 2.238 178.921 176.600 0.139 0.000 0.989 244 E CA 1.366 57.854 56.400 0.146 0.000 0.800 244 E CB -0.125 29.625 29.700 0.084 0.000 0.746 244 E HN 0.414 nan 8.360 nan 0.000 0.452 245 I N 0.324 120.948 120.570 0.090 0.000 2.226 245 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 245 I C 2.385 178.509 176.117 0.011 0.000 1.100 245 I CA 0.692 62.026 61.300 0.058 0.000 1.374 245 I CB -0.169 37.852 38.000 0.036 0.000 1.057 245 I HN 0.072 nan 8.210 nan 0.000 0.413 246 V N 0.483 120.365 119.914 -0.053 0.000 2.295 246 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 246 V C 2.197 178.120 176.094 -0.286 0.000 1.049 246 V CA 2.044 64.193 62.300 -0.252 0.000 1.024 246 V CB -0.610 31.002 31.823 -0.352 0.000 0.648 246 V HN 0.247 nan 8.190 nan 0.000 0.447 247 F N -0.172 119.799 119.950 0.036 0.000 2.367 247 F HA 0.021 4.548 4.527 -0.001 0.000 0.298 247 F C 2.464 178.391 175.800 0.211 0.000 1.094 247 F CA 1.200 59.258 58.000 0.097 0.000 1.409 247 F CB -0.506 38.561 39.000 0.112 0.000 1.064 247 F HN -0.037 nan 8.300 nan 0.000 0.528 248 R N 0.074 120.790 120.500 0.360 0.000 2.080 248 R HA -0.162 4.177 4.340 -0.001 0.000 0.236 248 R C 2.072 178.511 176.300 0.232 0.000 1.137 248 R CA 2.187 58.488 56.100 0.335 0.000 0.943 248 R CB -0.645 29.810 30.300 0.258 0.000 0.846 248 R HN 0.162 nan 8.270 nan 0.000 0.431 249 T N 1.568 116.186 114.554 0.106 0.000 2.684 249 T HA -0.138 4.212 4.350 -0.001 0.000 0.267 249 T C 1.803 176.580 174.700 0.129 0.000 1.036 249 T CA 1.490 63.617 62.100 0.046 0.000 1.148 249 T CB -0.175 68.571 68.868 -0.203 0.000 0.863 249 T HN 0.189 nan 8.240 nan 0.000 0.436 250 L N 1.635 122.828 121.223 -0.050 0.000 2.191 250 L HA -0.115 4.225 4.340 -0.001 0.000 0.212 250 L C 2.869 179.908 176.870 0.282 0.000 1.103 250 L CA 1.239 56.037 54.840 -0.069 0.000 0.769 250 L CB -0.739 41.050 42.059 -0.451 0.000 0.908 250 L HN 0.397 nan 8.230 nan 0.000 0.438 251 S N -0.695 115.120 115.700 0.193 0.000 2.402 251 S HA -0.257 4.212 4.470 -0.001 0.000 0.233 251 S C 1.804 176.407 174.600 0.005 0.000 1.030 251 S CA 1.191 59.391 58.200 0.000 0.000 1.003 251 S CB -0.814 62.112 63.200 -0.457 0.000 0.813 251 S HN 0.455 nan 8.310 nan 0.000 0.477 252 Y N 0.371 120.647 120.300 -0.040 0.000 2.571 252 Y HA 0.250 4.800 4.550 -0.001 0.000 0.294 252 Y C 0.977 176.736 175.900 -0.235 0.000 1.141 252 Y CA 0.299 58.221 58.100 -0.297 0.000 1.308 252 Y CB -0.270 37.553 38.460 -1.062 0.000 1.002 252 Y HN 0.328 nan 8.280 nan 0.000 0.551 253 F N -1.541 118.802 119.950 0.654 0.000 2.729 253 F HA 0.176 4.702 4.527 -0.001 0.000 0.315 253 F C 0.356 176.702 175.800 0.909 0.000 1.102 253 F CA -0.806 57.765 58.000 0.952 0.000 1.204 253 F CB 0.384 39.832 39.000 0.746 0.000 1.052 253 F HN -0.212 nan 8.300 nan 0.000 0.551 254 D N 0.791 121.591 120.400 0.667 0.000 2.317 254 D HA 0.118 4.758 4.640 -0.001 0.000 0.252 254 D C 1.548 178.029 176.300 0.301 0.000 1.174 254 D CA 0.354 54.636 54.000 0.469 0.000 0.866 254 D CB 1.866 42.844 40.800 0.297 0.000 1.127 254 D HN 0.341 nan 8.370 nan 0.000 0.467 255 G N 2.976 111.978 108.800 0.337 0.000 2.507 255 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.221 255 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.221 255 G C 1.630 176.651 174.900 0.201 0.000 1.119 255 G CA 0.716 46.019 45.100 0.337 0.000 0.751 255 G HN 0.500 nan 8.290 nan 0.000 0.574 256 V N 1.418 121.365 119.914 0.056 0.000 2.343 256 V HA -0.194 3.925 4.120 -0.001 0.000 0.247 256 V C 2.576 178.536 176.094 -0.223 0.000 1.051 256 V CA 1.915 64.173 62.300 -0.069 0.000 1.036 256 V CB -0.414 31.293 31.823 -0.193 0.000 0.654 256 V HN 0.350 nan 8.190 nan 0.000 0.451 257 N N -0.222 118.281 118.700 -0.329 0.000 2.270 257 N HA -0.063 4.676 4.740 -0.001 0.000 0.181 257 N C 1.628 176.832 175.510 -0.510 0.000 1.016 257 N CA 1.210 53.898 53.050 -0.604 0.000 0.870 257 N CB -0.374 37.544 38.487 -0.948 0.000 0.979 257 N HN 0.438 nan 8.380 nan 0.000 0.431 258 F N 1.514 121.410 119.950 -0.091 0.000 2.186 258 F HA 0.063 4.590 4.527 -0.001 0.000 0.299 258 F C 2.407 178.176 175.800 -0.052 0.000 1.090 258 F CA 0.554 58.529 58.000 -0.042 0.000 1.307 258 F CB -0.884 38.099 39.000 -0.030 0.000 1.019 258 F HN -0.014 nan 8.300 nan 0.000 0.489 259 A N 0.251 123.184 122.820 0.190 0.000 1.908 259 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 259 A C 2.416 179.968 177.584 -0.053 0.000 1.181 259 A CA 1.814 53.954 52.037 0.172 0.000 0.627 259 A CB -1.343 17.841 19.000 0.307 0.000 0.818 259 A HN 0.293 nan 8.150 nan 0.000 0.445 260 A N -0.730 122.045 122.820 -0.075 0.000 2.131 260 A HA -0.139 4.180 4.320 -0.001 0.000 0.220 260 A C 2.153 179.660 177.584 -0.128 0.000 1.158 260 A CA 1.613 53.587 52.037 -0.105 0.000 0.665 260 A CB -0.339 18.541 19.000 -0.200 0.000 0.795 260 A HN 0.587 nan 8.150 nan 0.000 0.460 261 R N -1.149 119.282 120.500 -0.114 0.000 2.282 261 R HA 0.345 4.684 4.340 -0.001 0.000 0.195 261 R C 0.724 176.959 176.300 -0.108 0.000 0.909 261 R CA 0.415 56.468 56.100 -0.078 0.000 1.039 261 R CB 0.165 30.468 30.300 0.006 0.000 1.015 261 R HN 0.382 nan 8.270 nan 0.000 0.513 262 A N 1.247 123.941 122.820 -0.209 0.000 2.388 262 A HA 0.205 4.525 4.320 -0.001 0.000 0.257 262 A C 0.451 177.831 177.584 -0.341 0.000 1.095 262 A CA -0.054 51.832 52.037 -0.252 0.000 0.791 262 A CB 0.504 19.355 19.000 -0.248 0.000 1.029 262 A HN 0.007 nan 8.150 nan 0.000 0.489 263 K N 1.425 121.743 120.400 -0.137 0.000 2.425 263 K HA 0.164 4.484 4.320 -0.001 0.000 0.201 263 K C 0.728 177.356 176.600 0.046 0.000 1.128 263 K CA 0.240 56.487 56.287 -0.066 0.000 1.000 263 K CB -0.131 32.353 32.500 -0.026 0.000 0.961 263 K HN 0.869 nan 8.250 nan 0.000 0.555 264 I N 1.447 122.086 120.570 0.115 0.000 2.779 264 I HA 0.219 4.388 4.170 -0.001 0.000 0.285 264 I C -2.286 174.010 176.117 0.298 0.000 1.134 264 I CA -2.017 59.393 61.300 0.182 0.000 1.398 264 I CB 0.173 38.273 38.000 0.166 0.000 1.404 264 I HN -0.217 nan 8.210 nan 0.000 0.587 265 P HA 0.218 nan 4.420 nan 0.000 0.269 265 P C -0.975 176.515 177.300 0.317 0.000 1.209 265 P CA -0.100 63.181 63.100 0.303 0.000 0.776 265 P CB 0.975 32.811 31.700 0.227 0.000 0.876 266 A N 2.866 125.849 122.820 0.273 0.000 2.486 266 A HA 0.611 4.930 4.320 -0.001 0.000 0.300 266 A C -1.615 175.858 177.584 -0.185 0.000 1.048 266 A CA -0.654 51.375 52.037 -0.012 0.000 0.696 266 A CB 1.244 20.047 19.000 -0.328 0.000 1.278 266 A HN 0.485 nan 8.150 nan 0.000 0.405 267 L N 2.326 123.228 121.223 -0.535 0.000 2.319 267 L HA 0.799 5.138 4.340 -0.001 0.000 0.281 267 L C -1.600 175.053 176.870 -0.361 0.000 1.005 267 L CA -0.279 54.172 54.840 -0.649 0.000 0.828 267 L CB 0.289 41.620 42.059 -1.214 0.000 1.227 267 L HN 0.569 nan 8.230 nan 0.000 0.415 268 F N 2.404 122.151 119.950 -0.339 0.000 2.450 268 F HA 0.771 5.298 4.527 -0.001 0.000 0.328 268 F C 0.634 176.267 175.800 -0.277 0.000 1.068 268 F CA -0.005 57.820 58.000 -0.292 0.000 1.007 268 F CB 2.122 40.907 39.000 -0.359 0.000 1.251 268 F HN 0.583 nan 8.300 nan 0.000 0.492 269 S N 0.652 116.343 115.700 -0.015 0.000 2.564 269 S HA 0.848 5.318 4.470 -0.001 0.000 0.274 269 S C -1.523 173.078 174.600 0.002 0.000 1.124 269 S CA -0.799 57.403 58.200 0.003 0.000 0.869 269 S CB 1.728 65.008 63.200 0.134 0.000 1.105 269 S HN 0.755 nan 8.310 nan 0.000 0.472 270 V N 0.703 120.628 119.914 0.018 0.000 2.891 270 V HA 0.812 4.931 4.120 -0.001 0.000 0.304 270 V C -0.179 175.980 176.094 0.108 0.000 1.171 270 V CA 0.142 62.449 62.300 0.013 0.000 0.943 270 V CB 1.856 33.589 31.823 -0.149 0.000 1.037 270 V HN 1.483 nan 8.190 nan 0.000 0.427 271 G N 4.836 113.703 108.800 0.111 0.000 2.368 271 G HA2 0.527 4.486 3.960 -0.001 0.000 0.320 271 G HA3 0.527 4.486 3.960 -0.001 0.000 0.320 271 G C 0.317 175.246 174.900 0.049 0.000 1.158 271 G CA -0.554 44.612 45.100 0.110 0.000 0.912 271 G HN 0.853 nan 8.290 nan 0.000 0.456 272 L N 1.860 123.047 121.223 -0.059 0.000 2.478 272 L HA 0.122 4.462 4.340 -0.001 0.000 0.223 272 L C 1.960 178.694 176.870 -0.228 0.000 1.140 272 L CA 0.718 55.396 54.840 -0.269 0.000 0.842 272 L CB -0.049 41.642 42.059 -0.614 0.000 0.953 272 L HN 0.544 nan 8.230 nan 0.000 0.452 273 M N -1.232 118.387 119.600 0.032 0.000 2.484 273 M HA 0.121 4.601 4.480 -0.001 0.000 0.307 273 M C -0.144 176.364 176.300 0.346 0.000 1.149 273 M CA -0.141 55.308 55.300 0.248 0.000 0.972 273 M CB 0.377 33.126 32.600 0.248 0.000 1.400 273 M HN -0.069 nan 8.290 nan 0.000 0.508 274 D N 2.329 122.917 120.400 0.314 0.000 2.346 274 D HA -0.006 4.633 4.640 -0.001 0.000 0.260 274 D C 0.452 176.980 176.300 0.381 0.000 1.252 274 D CA 0.390 54.574 54.000 0.307 0.000 0.895 274 D CB 0.616 41.595 40.800 0.299 0.000 1.097 274 D HN 0.319 nan 8.370 nan 0.000 0.489 275 N N 4.696 123.467 118.700 0.120 0.000 2.280 275 N HA -0.044 4.695 4.740 -0.001 0.000 0.192 275 N C 1.059 176.554 175.510 -0.025 0.000 1.109 275 N CA -0.046 52.923 53.050 -0.134 0.000 0.855 275 N CB 0.213 38.426 38.487 -0.455 0.000 0.974 275 N HN 0.354 nan 8.380 nan 0.000 0.482 276 I N 0.113 120.672 120.570 -0.019 0.000 2.556 276 I HA 0.077 4.246 4.170 -0.001 0.000 0.251 276 I C 0.097 176.247 176.117 0.055 0.000 1.105 276 I CA 0.398 61.609 61.300 -0.149 0.000 1.436 276 I CB -0.559 37.067 38.000 -0.623 0.000 1.139 276 I HN 0.061 nan 8.210 nan 0.000 0.438 277 C N 3.803 123.193 119.300 0.151 0.000 2.357 277 C HA 0.421 4.880 4.460 -0.001 0.000 0.300 277 C C -2.278 172.932 174.990 0.366 0.000 1.074 277 C CA -1.354 57.898 59.018 0.390 0.000 1.566 277 C CB 0.054 28.039 27.740 0.408 0.000 1.791 277 C HN 0.126 nan 8.230 nan 0.000 0.415 278 P HA 0.141 nan 4.420 nan 0.000 0.269 278 P C -1.928 175.495 177.300 0.204 0.000 1.209 278 P CA -0.757 62.550 63.100 0.344 0.000 0.776 278 P CB 0.362 32.258 31.700 0.328 0.000 0.876 279 P HA -0.231 nan 4.420 nan 0.000 0.216 279 P C 1.509 178.944 177.300 0.225 0.000 1.153 279 P CA 1.995 65.176 63.100 0.135 0.000 0.858 279 P CB -0.424 31.252 31.700 -0.040 0.000 0.789 280 S N -1.150 114.586 115.700 0.060 0.000 2.399 280 S HA -0.178 4.291 4.470 -0.001 0.000 0.231 280 S C 1.972 176.790 174.600 0.364 0.000 1.022 280 S CA 1.965 60.222 58.200 0.096 0.000 0.983 280 S CB -2.122 60.958 63.200 -0.200 0.000 0.803 280 S HN 0.342 nan 8.310 nan 0.000 0.480 281 T N 0.419 115.142 114.554 0.281 0.000 2.770 281 T HA 0.029 4.378 4.350 -0.001 0.000 0.263 281 T C 1.813 176.692 174.700 0.298 0.000 1.039 281 T CA 1.092 63.377 62.100 0.309 0.000 1.142 281 T CB -1.028 67.954 68.868 0.190 0.000 0.868 281 T HN 0.228 nan 8.240 nan 0.000 0.435 282 V N 0.558 120.632 119.914 0.266 0.000 2.295 282 V HA -0.038 4.081 4.120 -0.001 0.000 0.246 282 V C 2.433 178.610 176.094 0.138 0.000 1.049 282 V CA 1.673 64.092 62.300 0.199 0.000 1.024 282 V CB -0.983 30.912 31.823 0.121 0.000 0.648 282 V HN 0.377 nan 8.190 nan 0.000 0.447 283 F N 0.611 120.651 119.950 0.151 0.000 2.186 283 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 283 F C 2.399 178.307 175.800 0.179 0.000 1.090 283 F CA 1.244 59.335 58.000 0.152 0.000 1.307 283 F CB -0.741 38.337 39.000 0.130 0.000 1.019 283 F HN 0.074 nan 8.300 nan 0.000 0.489 284 A N 0.136 123.206 122.820 0.417 0.000 1.865 284 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 284 A C 2.441 180.148 177.584 0.205 0.000 1.191 284 A CA 2.098 54.276 52.037 0.235 0.000 0.623 284 A CB -1.405 17.684 19.000 0.148 0.000 0.826 284 A HN 0.325 nan 8.150 nan 0.000 0.444 285 A N -1.506 121.429 122.820 0.192 0.000 1.858 285 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 285 A C 2.191 179.827 177.584 0.086 0.000 1.190 285 A CA 1.835 53.986 52.037 0.191 0.000 0.617 285 A CB -1.003 18.163 19.000 0.277 0.000 0.827 285 A HN 0.786 nan 8.150 nan 0.000 0.443 286 Y N 1.646 121.768 120.300 -0.296 0.000 2.128 286 Y HA -0.256 4.294 4.550 -0.001 0.000 0.284 286 Y C 2.143 177.861 175.900 -0.302 0.000 1.154 286 Y CA 2.252 59.901 58.100 -0.751 0.000 1.149 286 Y CB -0.354 37.549 38.460 -0.928 0.000 0.976 286 Y HN 0.346 nan 8.280 nan 0.000 0.505 287 N N -0.898 117.685 118.700 -0.196 0.000 2.223 287 N HA -0.195 4.544 4.740 -0.001 0.000 0.185 287 N C 1.441 176.752 175.510 -0.331 0.000 1.016 287 N CA 1.549 54.433 53.050 -0.277 0.000 0.863 287 N CB -0.695 37.709 38.487 -0.138 0.000 0.983 287 N HN 0.473 nan 8.380 nan 0.000 0.429 288 Y N -0.493 119.712 120.300 -0.159 0.000 2.544 288 Y HA 0.056 4.605 4.550 -0.001 0.000 0.286 288 Y C 0.287 176.112 175.900 -0.125 0.000 1.141 288 Y CA -0.373 57.642 58.100 -0.142 0.000 1.299 288 Y CB -0.385 37.992 38.460 -0.138 0.000 1.030 288 Y HN 0.003 nan 8.280 nan 0.000 0.543 289 Y N 0.797 121.029 120.300 -0.113 0.000 2.729 289 Y HA 0.129 4.678 4.550 -0.001 0.000 0.331 289 Y C 1.217 177.062 175.900 -0.091 0.000 1.208 289 Y CA -0.294 57.758 58.100 -0.080 0.000 1.521 289 Y CB 0.806 39.180 38.460 -0.143 0.000 1.233 289 Y HN 0.095 nan 8.280 nan 0.000 0.539 290 A N 4.655 127.174 122.820 -0.502 0.000 2.195 290 A HA 0.287 4.606 4.320 -0.001 0.000 0.210 290 A C 1.227 178.689 177.584 -0.203 0.000 1.165 290 A CA 0.584 52.459 52.037 -0.271 0.000 0.806 290 A CB -0.627 18.239 19.000 -0.224 0.000 0.847 290 A HN 0.856 nan 8.150 nan 0.000 0.482 291 G N -0.138 108.503 108.800 -0.266 0.000 2.535 291 G HA2 0.502 4.462 3.960 -0.001 0.000 0.303 291 G HA3 0.502 4.462 3.960 -0.001 0.000 0.303 291 G C -2.965 172.071 174.900 0.227 0.000 1.237 291 G CA -1.609 43.528 45.100 0.062 0.000 0.986 291 G HN 0.069 nan 8.290 nan 0.000 0.494 292 P HA 0.220 nan 4.420 nan 0.000 0.268 292 P C -0.606 176.858 177.300 0.273 0.000 1.204 292 P CA 0.192 63.408 63.100 0.194 0.000 0.768 292 P CB 0.621 32.419 31.700 0.164 0.000 0.842 293 K N 0.773 121.308 120.400 0.225 0.000 2.551 293 K HA 0.657 4.977 4.320 -0.001 0.000 0.269 293 K C -1.225 175.533 176.600 0.264 0.000 0.949 293 K CA -0.960 55.474 56.287 0.244 0.000 0.849 293 K CB 2.303 34.898 32.500 0.158 0.000 1.411 293 K HN 0.282 nan 8.250 nan 0.000 0.432 294 E N 1.323 121.677 120.200 0.256 0.000 2.383 294 E HA 0.492 4.841 4.350 -0.001 0.000 0.275 294 E C -1.593 174.996 176.600 -0.019 0.000 0.918 294 E CA -0.993 55.500 56.400 0.156 0.000 0.764 294 E CB 2.985 32.730 29.700 0.076 0.000 1.252 294 E HN 0.538 nan 8.360 nan 0.000 0.449 295 I N 1.458 121.871 120.570 -0.261 0.000 2.498 295 I HA 0.372 4.542 4.170 -0.001 0.000 0.290 295 I C -1.165 174.756 176.117 -0.326 0.000 1.032 295 I CA -0.785 60.206 61.300 -0.514 0.000 1.073 295 I CB 0.862 38.106 38.000 -1.259 0.000 1.251 295 I HN 0.293 nan 8.210 nan 0.000 0.426 296 R N 8.017 128.350 120.500 -0.279 0.000 2.221 296 R HA 0.518 4.858 4.340 -0.001 0.000 0.327 296 R C -0.967 175.030 176.300 -0.504 0.000 1.033 296 R CA -0.497 55.392 56.100 -0.351 0.000 0.887 296 R CB 0.911 31.051 30.300 -0.267 0.000 1.057 296 R HN 0.581 nan 8.270 nan 0.000 0.455 297 I N 3.903 124.154 120.570 -0.532 0.000 2.336 297 I HA 0.234 4.404 4.170 -0.001 0.000 0.292 297 I C -0.521 175.254 176.117 -0.570 0.000 0.991 297 I CA -0.741 60.330 61.300 -0.383 0.000 1.227 297 I CB 0.826 38.732 38.000 -0.156 0.000 1.366 297 I HN 0.360 nan 8.210 nan 0.000 0.466 298 Y N 7.381 127.647 120.300 -0.058 0.000 2.575 298 Y HA 0.315 4.865 4.550 -0.001 0.000 0.326 298 Y C -1.844 174.007 175.900 -0.081 0.000 0.979 298 Y CA -2.238 55.831 58.100 -0.052 0.000 1.286 298 Y CB 0.685 39.118 38.460 -0.046 0.000 1.093 298 Y HN 0.453 nan 8.280 nan 0.000 0.501 299 P HA -0.119 nan 4.420 nan 0.000 0.221 299 P C 0.342 177.418 177.300 -0.373 0.000 1.150 299 P CA 1.560 64.483 63.100 -0.294 0.000 0.800 299 P CB 0.175 31.592 31.700 -0.472 0.000 0.787 300 Y N -1.617 118.800 120.300 0.195 0.000 2.467 300 Y HA 0.238 4.787 4.550 -0.001 0.000 0.250 300 Y C 0.525 176.504 175.900 0.132 0.000 1.155 300 Y CA -0.568 57.641 58.100 0.182 0.000 1.249 300 Y CB -0.775 37.754 38.460 0.114 0.000 1.146 300 Y HN -0.094 nan 8.280 nan 0.000 0.524 301 N N -0.040 118.767 118.700 0.179 0.000 2.492 301 N HA 0.181 4.920 4.740 -0.001 0.000 0.289 301 N C -0.275 175.304 175.510 0.116 0.000 1.133 301 N CA -0.438 52.684 53.050 0.120 0.000 0.961 301 N CB 0.803 39.321 38.487 0.052 0.000 1.186 301 N HN 0.096 nan 8.380 nan 0.000 0.493 302 N N -0.771 117.989 118.700 0.100 0.000 2.577 302 N HA 0.092 4.831 4.740 -0.001 0.000 0.296 302 N C 0.737 176.320 175.510 0.123 0.000 1.357 302 N CA -0.299 52.824 53.050 0.123 0.000 0.896 302 N CB 0.179 38.728 38.487 0.103 0.000 1.102 302 N HN 0.553 nan 8.380 nan 0.000 0.506 303 H N 0.164 119.248 119.070 0.023 0.000 2.521 303 H HA -0.032 4.524 4.556 -0.001 0.000 0.286 303 H C 1.359 176.666 175.328 -0.035 0.000 1.034 303 H CA 1.232 57.281 56.048 0.002 0.000 1.278 303 H CB 0.057 29.808 29.762 -0.018 0.000 1.386 303 H HN 0.476 nan 8.280 nan 0.000 0.567 304 E N 0.337 120.475 120.200 -0.103 0.000 2.265 304 E HA -0.068 4.281 4.350 -0.001 0.000 0.196 304 E C 1.516 177.987 176.600 -0.214 0.000 0.996 304 E CA 0.830 57.127 56.400 -0.172 0.000 0.832 304 E CB -0.728 28.909 29.700 -0.105 0.000 0.756 304 E HN 0.520 nan 8.360 nan 0.000 0.491 305 G N 0.746 109.441 108.800 -0.174 0.000 2.596 305 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.295 305 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.295 305 G C 1.009 175.627 174.900 -0.469 0.000 1.240 305 G CA 1.011 45.992 45.100 -0.199 0.000 0.985 305 G HN 0.629 nan 8.290 nan 0.000 0.555 306 G N 0.587 108.881 108.800 -0.844 0.000 2.744 306 G HA2 0.472 4.431 3.960 -0.001 0.000 0.211 306 G HA3 0.472 4.431 3.960 -0.001 0.000 0.211 306 G C 1.896 176.510 174.900 -0.478 0.000 1.143 306 G CA 1.531 45.819 45.100 -1.353 0.000 0.788 306 G HN 2.498 nan 8.290 nan 0.000 0.534 307 G N 0.606 109.226 108.800 -0.300 0.000 2.652 307 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.318 307 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.318 307 G C 1.522 176.347 174.900 -0.125 0.000 1.295 307 G CA 0.904 45.904 45.100 -0.165 0.000 0.999 307 G HN 0.558 nan 8.290 nan 0.000 0.548 308 S N 0.042 115.699 115.700 -0.071 0.000 2.399 308 S HA -0.025 4.444 4.470 -0.001 0.000 0.231 308 S C 2.065 176.616 174.600 -0.082 0.000 1.022 308 S CA 2.167 60.300 58.200 -0.111 0.000 0.983 308 S CB -0.316 62.805 63.200 -0.132 0.000 0.803 308 S HN 0.435 nan 8.310 nan 0.000 0.480 309 F N 1.685 121.574 119.950 -0.102 0.000 2.171 309 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 309 F C 2.703 178.504 175.800 0.002 0.000 1.090 309 F CA 1.219 59.202 58.000 -0.027 0.000 1.293 309 F CB -0.509 38.493 39.000 0.003 0.000 1.013 309 F HN 0.151 nan 8.300 nan 0.000 0.486 310 Q N 0.663 120.533 119.800 0.117 0.000 2.167 310 Q HA -0.065 4.274 4.340 -0.001 0.000 0.202 310 Q C 2.097 178.111 176.000 0.024 0.000 0.970 310 Q CA 1.510 57.372 55.803 0.098 0.000 0.855 310 Q CB -0.465 28.268 28.738 -0.008 0.000 0.911 310 Q HN 0.313 nan 8.270 nan 0.000 0.438 311 A N -0.523 122.244 122.820 -0.089 0.000 1.877 311 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 311 A C 2.240 179.833 177.584 0.015 0.000 1.186 311 A CA 1.739 53.652 52.037 -0.208 0.000 0.620 311 A CB -0.941 17.780 19.000 -0.465 0.000 0.822 311 A HN 0.263 nan 8.150 nan 0.000 0.443 312 V N 0.388 120.329 119.914 0.044 0.000 2.287 312 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 312 V C 2.558 178.734 176.094 0.137 0.000 1.053 312 V CA 2.191 64.543 62.300 0.085 0.000 1.027 312 V CB -0.799 31.045 31.823 0.034 0.000 0.646 312 V HN 0.517 nan 8.190 nan 0.000 0.447 313 E N 0.035 120.325 120.200 0.151 0.000 2.110 313 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 313 E C 2.282 179.013 176.600 0.218 0.000 0.988 313 E CA 1.339 57.846 56.400 0.177 0.000 0.804 313 E CB -0.263 29.539 29.700 0.169 0.000 0.745 313 E HN 0.724 nan 8.360 nan 0.000 0.458 314 Q N 0.071 119.999 119.800 0.213 0.000 2.083 314 Q HA -0.054 4.286 4.340 -0.001 0.000 0.198 314 Q C 2.390 178.660 176.000 0.450 0.000 0.969 314 Q CA 1.050 57.041 55.803 0.314 0.000 0.838 314 Q CB 0.031 28.970 28.738 0.335 0.000 0.900 314 Q HN 0.085 nan 8.270 nan 0.000 0.436 315 V N 1.531 121.676 119.914 0.385 0.000 2.343 315 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 315 V C 2.024 178.298 176.094 0.301 0.000 1.051 315 V CA 1.798 64.324 62.300 0.377 0.000 1.036 315 V CB -0.433 31.533 31.823 0.238 0.000 0.654 315 V HN 0.294 nan 8.190 nan 0.000 0.451 316 K N -0.711 119.834 120.400 0.241 0.000 2.097 316 K HA -0.175 4.144 4.320 -0.001 0.000 0.206 316 K C 2.108 178.822 176.600 0.190 0.000 1.049 316 K CA 1.746 58.147 56.287 0.190 0.000 0.933 316 K CB -0.365 32.232 32.500 0.161 0.000 0.717 316 K HN 0.441 nan 8.250 nan 0.000 0.442 317 F N 2.043 122.048 119.950 0.092 0.000 2.095 317 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 317 F C 1.794 177.587 175.800 -0.012 0.000 1.104 317 F CA 1.423 59.449 58.000 0.043 0.000 1.232 317 F CB -0.199 38.828 39.000 0.045 0.000 0.987 317 F HN -0.118 nan 8.300 nan 0.000 0.475 318 L N 0.125 121.376 121.223 0.046 0.000 2.027 318 L HA -0.203 4.137 4.340 -0.001 0.000 0.206 318 L C 2.547 179.352 176.870 -0.108 0.000 1.074 318 L CA 1.729 56.470 54.840 -0.165 0.000 0.745 318 L CB -0.856 41.308 42.059 0.174 0.000 0.898 318 L HN 0.116 nan 8.230 nan 0.000 0.433 319 K N 0.997 121.469 120.400 0.119 0.000 2.020 319 K HA -0.295 4.024 4.320 -0.001 0.000 0.212 319 K C 2.243 178.859 176.600 0.026 0.000 1.050 319 K CA 2.043 58.412 56.287 0.137 0.000 0.929 319 K CB -0.090 32.501 32.500 0.151 0.000 0.714 319 K HN 0.067 nan 8.250 nan 0.000 0.443 320 K N 0.245 120.610 120.400 -0.057 0.000 2.057 320 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 320 K C 2.179 178.669 176.600 -0.183 0.000 1.049 320 K CA 1.307 57.535 56.287 -0.099 0.000 0.931 320 K CB -0.182 32.254 32.500 -0.107 0.000 0.714 320 K HN 0.172 nan 8.250 nan 0.000 0.440 321 L N 0.345 121.327 121.223 -0.401 0.000 2.046 321 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 321 L C 1.474 178.205 176.870 -0.232 0.000 1.077 321 L CA 1.731 56.273 54.840 -0.495 0.000 0.747 321 L CB -0.369 41.132 42.059 -0.931 0.000 0.896 321 L HN 0.127 nan 8.230 nan 0.000 0.432 322 F N -0.424 119.483 119.950 -0.071 0.000 2.765 322 F HA 0.159 4.686 4.527 -0.001 0.000 0.302 322 F C 2.100 177.883 175.800 -0.029 0.000 1.111 322 F CA 0.069 58.047 58.000 -0.036 0.000 1.359 322 F CB -0.542 38.448 39.000 -0.016 0.000 1.097 322 F HN 0.242 nan 8.300 nan 0.000 0.577 323 E N 0.239 120.513 120.200 0.123 0.000 2.276 323 E HA 0.066 4.416 4.350 -0.001 0.000 0.193 323 E C 1.606 178.232 176.600 0.044 0.000 0.983 323 E CA 0.463 56.904 56.400 0.068 0.000 0.861 323 E CB 0.172 29.898 29.700 0.043 0.000 0.817 323 E HN 0.300 nan 8.360 nan 0.000 0.485 324 K N 0.000 120.416 120.400 0.027 0.000 2.780 324 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 324 K CA 0.000 56.294 56.287 0.011 0.000 0.838 324 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 324 K HN 0.000 nan 8.250 nan 0.000 0.543